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 17:11:46 25-JUL-2017 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=OPTIMIZE SCFTYP=RHF $END INPUT CARD> $CONTRL MAXIT=100 MULT=1 MPLEVL=2 $END INPUT CARD> $CONTRL NZVAR=57 $END INPUT CARD> $ZMAT DLC=.TRUE. AUTO=.TRUE. $END INPUT CARD> $SCF DAMP=.TRUE. $END INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END INPUT CARD> $SYSTEM TIMLIM=3000 MWORDS=250 $END INPUT CARD> $STATPT NSTEP=200 HSSEND=.TRUE. $END INPUT CARD> $FORCE NVIB=2 $END INPUT CARD> $DATA INPUT CARD>equatorial INPUT CARD>C1 INPUT CARD> C 6.0 -0.2130863630 -1.2595458032 1.1760198990 INPUT CARD> C 6.0 0.1726419668 -1.2551631002 -0.3035922100 INPUT CARD> C 6.0 -0.3255992305 0.0000038919 -1.0238517949 INPUT CARD> C 6.0 0.1726496122 1.2551695662 -0.3035922880 INPUT CARD> C 6.0 -0.2130579519 1.2595438335 1.1760261419 INPUT CARD> C 6.0 0.2896253611 -0.0000088434 1.8809082999 INPUT CARD> H 1.0 0.1824978563 -2.1561384784 1.6686788046 INPUT CARD> H 1.0 -1.3071489776 -1.3098907087 1.2634721717 INPUT CARD> H 1.0 1.2681509430 -1.3004241447 -0.3936563965 INPUT CARD> H 1.0 -0.2197915692 -2.1508100227 -0.8026317105 INPUT CARD> C 6.0 0.0854587738 0.0000002768 -2.4930844197 INPUT CARD> H 1.0 -1.4257412629 0.0000106163 -0.9725040277 INPUT CARD> H 1.0 1.2681543376 1.3004478107 -0.3936953622 INPUT CARD> H 1.0 -0.2198168445 2.1508115170 -0.8026151146 INPUT CARD> H 1.0 0.1825413203 2.1561248920 1.6686937421 INPUT CARD> H 1.0 -1.3071200888 1.3099068852 1.2634781208 INPUT CARD> H 1.0 1.3884081134 -0.0000211400 1.8785469889 INPUT CARD> H 1.0 -0.0229597995 -0.0000064919 2.9322181253 INPUT CARD> H 1.0 -0.2954117896 0.8862535540 -3.0113499619 INPUT CARD> H 1.0 -0.2953773961 -0.8862783559 -3.0113340672 INPUT CARD> H 1.0 1.1773812935 0.0000197937 -2.5841642321 INPUT CARD> $END INPUT CARD> INPUT CARD> 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=N311 IGAUSS= 6 POLAR=POPN311 NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 1 DIFFS= F RUN TITLE --------- equatorial THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -0.4026748671 -2.3801966105 2.2223555272 C 6.0 0.3262460350 -2.3719145022 -0.5737061307 C 6.0 -0.6152933723 0.0000073546 -1.9347994854 C 6.0 0.3262604827 2.3719267211 -0.5737062781 C 6.0 -0.4026211779 2.3801928883 2.2223673246 C 6.0 0.5473126115 -0.0000167116 3.5544015539 H 1.0 0.3448709669 -4.0745112127 3.1533459321 H 1.0 -2.4701535728 -2.4753346937 2.3876163717 H 1.0 2.3964579680 -2.4574454804 -0.7439027769 H 1.0 -0.4153458705 -4.0644418908 -1.5167541125 C 6.0 0.1614936775 0.0000005231 -4.7112467609 H 1.0 -2.6942605126 0.0000200619 -1.8377662683 H 1.0 2.3964643829 2.4574902027 -0.7439764114 H 1.0 -0.4153936339 4.0644447146 -1.5167227507 H 1.0 0.3449531019 4.0744855382 3.1533741598 H 1.0 -2.4700989809 2.4753652629 2.3876276138 H 1.0 2.6237110847 -0.0000399488 3.5499393228 H 1.0 -0.0433877330 -0.0000122679 5.5410891969 H 1.0 -0.5582473766 1.6747764948 -5.6906266959 H 1.0 -0.5581823823 -1.6748233636 -5.6905966593 H 1.0 2.2249281900 0.0000374047 -4.8833626619 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5290708 * 2.5374318 * 2.9431000 * 2 C 1.5290708 * 0.0000000 1.5305105 * 2.5103327 * 3 C 2.5374318 * 1.5305105 * 0.0000000 1.5305119 * 4 C 2.9431000 * 2.5103327 * 1.5305119 * 0.0000000 5 C 2.5190896 * 2.9430912 * 2.5374336 * 1.5290717 * 6 C 1.5284044 * 2.5221300 * 2.9691973 * 2.5221417 * 7 H 1.0968492 * 2.1683419 * 3.4866651 3.9404280 8 H 1.0987063 * 2.1560304 * 2.8126704 * 3.3503775 9 H 2.1586150 * 1.1001364 * 2.1513482 * 2.7819586 * 10 H 2.1701288 * 1.0978287 * 2.1647480 * 3.4646425 11 C 3.8907470 2.5252549 * 1.5256517 * 2.5252580 * 12 H 2.7700486 * 2.1395637 * 1.1013397 * 2.1395608 * 13 H 3.3483798 2.7819801 * 2.1513489 * 1.1001360 * 14 H 3.9427882 3.4646372 2.1647423 * 1.0978289 * 15 H 3.4736228 3.9404182 3.4866698 2.1683474 * 16 H 2.7940376 * 3.3503715 2.8126691 * 2.1560205 * 17 H 2.1551639 * 2.7955679 * 3.3707180 2.7955866 * 18 H 2.1695206 * 3.4762259 3.9676290 3.4762335 19 H 4.7058792 3.4837755 2.1763499 * 2.7725678 * 20 H 4.2047632 2.7725411 * 2.1763491 * 3.4837787 21 H 4.2022483 2.7903394 * 2.1664546 * 2.7903217 * C C H H 1 C 2.5190896 * 1.5284044 * 1.0968492 * 1.0987063 * 2 C 2.9430912 * 2.5221300 * 2.1683419 * 2.1560304 * 3 C 2.5374336 * 2.9691973 * 3.4866651 2.8126704 * 4 C 1.5290717 * 2.5221417 * 3.9404280 3.3503775 5 C 0.0000000 1.5284052 * 3.4736230 2.7940429 * 6 C 1.5284052 * 0.0000000 2.1691963 * 2.1556220 * 7 H 3.4736230 2.1691963 * 0.0000000 1.7605043 * 8 H 2.7940429 * 2.1556220 * 1.7605043 * 0.0000000 9 H 3.3483308 2.7968262 * 2.4827638 * 3.0624066 10 H 3.9427967 3.4766131 2.5038452 * 2.4815875 * 11 C 3.8907499 4.3787551 4.6881365 4.2150787 12 H 2.7700553 * 3.3293309 3.7697823 2.5941271 * 13 H 2.1586312 * 2.7968783 * 4.1689358 4.0239606 14 H 2.1701210 * 3.4766158 4.9818640 4.1746219 15 H 1.0968490 * 2.1691968 * 4.3122634 3.7942912 16 H 1.0987066 * 2.1556195 * 3.7942878 2.6197976 * 17 H 2.1551643 * 1.0987853 * 2.4793358 * 3.0594286 18 H 2.1695194 * 1.0967962 * 2.5075186 * 2.4798491 * 19 H 4.2047885 5.0061882 5.6024295 4.9112897 20 H 4.7058809 5.0061699 4.8727231 4.4132865 21 H 4.2022320 4.5524700 4.8708814 4.7637236 H H C H 1 C 2.1586150 * 2.1701288 * 3.8907470 2.7700486 * 2 C 1.1001364 * 1.0978287 * 2.5252549 * 2.1395637 * 3 C 2.1513482 * 2.1647480 * 1.5256517 * 1.1013397 * 4 C 2.7819586 * 3.4646425 2.5252580 * 2.1395608 * 5 C 3.3483308 3.9427967 3.8907499 2.7700553 * 6 C 2.7968262 * 3.4766131 4.3787551 3.3293309 7 H 2.4827638 * 2.5038452 * 4.6881365 3.7697823 8 H 3.0624066 2.4815875 * 4.2150787 2.5941271 * 9 H 0.0000000 1.7619279 * 2.7381495 * 3.0468427 10 H 1.7619279 * 0.0000000 2.7525975 * 2.4716797 * 11 C 2.7381495 * 2.7525975 * 0.0000000 2.1438028 * 12 H 3.0468427 2.4716797 * 2.1438028 * 0.0000000 13 H 2.6008720 * 3.7805281 2.7381320 * 3.0468393 14 H 3.7805189 4.3016215 2.7526112 * 2.4716514 * 15 H 4.1688809 4.9818681 4.6881442 3.7697914 16 H 4.0239214 4.1746443 4.2150793 2.5941310 * 17 H 2.6207667 * 3.7948542 4.5616705 4.0059866 18 H 3.7973009 4.3143715 5.4263857 4.1490542 19 H 3.7521470 3.7560498 1.0950372 * 2.4939856 * 20 H 3.0770723 2.5461971 * 1.0950382 * 2.4940045 * 21 H 2.5490622 * 3.1228223 1.0957145 * 3.0616492 H H H H 1 C 3.3483798 3.9427882 3.4736228 2.7940376 * 2 C 2.7819801 * 3.4646372 3.9404182 3.3503715 3 C 2.1513489 * 2.1647423 * 3.4866698 2.8126691 * 4 C 1.1001360 * 1.0978289 * 2.1683474 * 2.1560205 * 5 C 2.1586312 * 2.1701210 * 1.0968490 * 1.0987066 * 6 C 2.7968783 * 3.4766158 2.1691968 * 2.1556195 * 7 H 4.1689358 4.9818640 4.3122634 3.7942878 8 H 4.0239606 4.1746219 3.7942912 2.6197976 * 9 H 2.6008720 * 3.7805189 4.1688809 4.0239214 10 H 3.7805281 4.3016215 4.9818681 4.1746443 11 C 2.7381320 * 2.7526112 * 4.6881442 4.2150793 12 H 3.0468393 2.4716514 * 3.7697914 2.5941310 * 13 H 0.0000000 1.7619285 * 2.4827782 * 3.0624095 14 H 1.7619285 * 0.0000000 2.5038546 * 2.4815500 * 15 H 2.4827782 * 2.5038546 * 0.0000000 1.7605044 * 16 H 3.0624095 2.4815500 * 1.7605044 * 0.0000000 17 H 2.6208330 * 3.7948780 2.4793384 * 3.0594270 18 H 3.7973488 4.3143656 2.5075141 * 2.4798455 * 19 H 3.0770784 2.5462386 * 4.8727632 4.4132971 20 H 3.7521241 3.7560702 5.6024356 4.9113005 21 H 2.5490207 * 3.1228168 4.8708620 4.7637069 H H H H 1 C 2.1551639 * 2.1695206 * 4.7058792 4.2047632 2 C 2.7955679 * 3.4762259 3.4837755 2.7725411 * 3 C 3.3707180 3.9676290 2.1763499 * 2.1763491 * 4 C 2.7955866 * 3.4762335 2.7725678 * 3.4837787 5 C 2.1551643 * 2.1695194 * 4.2047885 4.7058809 6 C 1.0987853 * 1.0967962 * 5.0061882 5.0061699 7 H 2.4793358 * 2.5075186 * 5.6024295 4.8727231 8 H 3.0594286 2.4798491 * 4.9112897 4.4132865 9 H 2.6207667 * 3.7973009 3.7521470 3.0770723 10 H 3.7948542 4.3143715 3.7560498 2.5461971 * 11 C 4.5616705 5.4263857 1.0950372 * 1.0950382 * 12 H 4.0059866 4.1490542 2.4939856 * 2.4940045 * 13 H 2.6208330 * 3.7973488 3.0770784 3.7521241 14 H 3.7948780 4.3143656 2.5462386 * 3.7560702 15 H 2.4793384 * 2.5075141 * 4.8727632 5.6024356 16 H 3.0594270 2.4798455 * 4.4132971 4.9113005 17 H 0.0000000 1.7613013 * 5.2470777 5.2470489 18 H 1.7613013 * 0.0000000 6.0154541 6.0154386 19 H 5.2470777 6.0154541 0.0000000 1.7725319 * 20 H 5.2470489 6.0154386 1.7725319 * 0.0000000 21 H 4.4676978 5.6454666 1.7711627 * 1.7711625 * H 1 C 4.2022483 2 C 2.7903394 * 3 C 2.1664546 * 4 C 2.7903217 * 5 C 4.2022320 6 C 4.5524700 7 H 4.8708814 8 H 4.7637236 9 H 2.5490622 * 10 H 3.1228223 11 C 1.0957145 * 12 H 3.0616492 13 H 2.5490207 * 14 H 3.1228168 15 H 4.8708620 16 H 4.7637069 17 H 4.4676978 18 H 5.6454666 19 H 1.7711627 * 20 H 1.7711625 * 21 H 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 4563.240000 0.778202 ( 0.001967) 1 S 2 682.024000 1.448695 ( 0.015231) 1 S 3 154.973000 2.383089 ( 0.076127) 1 S 4 44.455300 3.200089 ( 0.260801) 1 S 5 13.029000 3.013004 ( 0.616462) 1 S 6 1.827730 0.247599 ( 0.221006) 2 L 7 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 2 L 8 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 2 L 9 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 3 L 10 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 4 L 11 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 5 L 12 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 6 D 13 0.626000 0.725128 ( 1.000000) C 7 S 14 4563.240000 0.778202 ( 0.001967) 7 S 15 682.024000 1.448695 ( 0.015231) 7 S 16 154.973000 2.383089 ( 0.076127) 7 S 17 44.455300 3.200089 ( 0.260801) 7 S 18 13.029000 3.013004 ( 0.616462) 7 S 19 1.827730 0.247599 ( 0.221006) 8 L 20 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 8 L 21 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 8 L 22 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 9 L 23 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 10 L 24 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 11 L 25 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 12 D 26 0.626000 0.725128 ( 1.000000) C 13 S 27 4563.240000 0.778202 ( 0.001967) 13 S 28 682.024000 1.448695 ( 0.015231) 13 S 29 154.973000 2.383089 ( 0.076127) 13 S 30 44.455300 3.200089 ( 0.260801) 13 S 31 13.029000 3.013004 ( 0.616462) 13 S 32 1.827730 0.247599 ( 0.221006) 14 L 33 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 14 L 34 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 14 L 35 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 15 L 36 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 16 L 37 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 17 L 38 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 18 D 39 0.626000 0.725128 ( 1.000000) C 19 S 40 4563.240000 0.778202 ( 0.001967) 19 S 41 682.024000 1.448695 ( 0.015231) 19 S 42 154.973000 2.383089 ( 0.076127) 19 S 43 44.455300 3.200089 ( 0.260801) 19 S 44 13.029000 3.013004 ( 0.616462) 19 S 45 1.827730 0.247599 ( 0.221006) 20 L 46 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 20 L 47 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 20 L 48 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 21 L 49 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 22 L 50 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 23 L 51 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 24 D 52 0.626000 0.725128 ( 1.000000) C 25 S 53 4563.240000 0.778202 ( 0.001967) 25 S 54 682.024000 1.448695 ( 0.015231) 25 S 55 154.973000 2.383089 ( 0.076127) 25 S 56 44.455300 3.200089 ( 0.260801) 25 S 57 13.029000 3.013004 ( 0.616462) 25 S 58 1.827730 0.247599 ( 0.221006) 26 L 59 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 26 L 60 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 26 L 61 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 27 L 62 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 28 L 63 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 29 L 64 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 30 D 65 0.626000 0.725128 ( 1.000000) C 31 S 66 4563.240000 0.778202 ( 0.001967) 31 S 67 682.024000 1.448695 ( 0.015231) 31 S 68 154.973000 2.383089 ( 0.076127) 31 S 69 44.455300 3.200089 ( 0.260801) 31 S 70 13.029000 3.013004 ( 0.616462) 31 S 71 1.827730 0.247599 ( 0.221006) 32 L 72 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 32 L 73 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 32 L 74 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 33 L 75 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 34 L 76 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 35 L 77 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 36 D 78 0.626000 0.725128 ( 1.000000) H 37 S 79 33.865000 0.255069 ( 0.025494) 37 S 80 5.094790 0.460109 ( 0.190373) 37 S 81 1.158790 0.678321 ( 0.852161) 38 S 82 0.325840 0.307371 ( 1.000000) 39 S 83 0.102741 0.129336 ( 1.000000) 40 P 84 0.750000 0.994871 ( 1.000000) H 41 S 85 33.865000 0.255069 ( 0.025494) 41 S 86 5.094790 0.460109 ( 0.190373) 41 S 87 1.158790 0.678321 ( 0.852161) 42 S 88 0.325840 0.307371 ( 1.000000) 43 S 89 0.102741 0.129336 ( 1.000000) 44 P 90 0.750000 0.994871 ( 1.000000) H 45 S 91 33.865000 0.255069 ( 0.025494) 45 S 92 5.094790 0.460109 ( 0.190373) 45 S 93 1.158790 0.678321 ( 0.852161) 46 S 94 0.325840 0.307371 ( 1.000000) 47 S 95 0.102741 0.129336 ( 1.000000) 48 P 96 0.750000 0.994871 ( 1.000000) H 49 S 97 33.865000 0.255069 ( 0.025494) 49 S 98 5.094790 0.460109 ( 0.190373) 49 S 99 1.158790 0.678321 ( 0.852161) 50 S 100 0.325840 0.307371 ( 1.000000) 51 S 101 0.102741 0.129336 ( 1.000000) 52 P 102 0.750000 0.994871 ( 1.000000) C 53 S 103 4563.240000 0.778202 ( 0.001967) 53 S 104 682.024000 1.448695 ( 0.015231) 53 S 105 154.973000 2.383089 ( 0.076127) 53 S 106 44.455300 3.200089 ( 0.260801) 53 S 107 13.029000 3.013004 ( 0.616462) 53 S 108 1.827730 0.247599 ( 0.221006) 54 L 109 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 54 L 110 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 54 L 111 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 55 L 112 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 56 L 113 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 57 L 114 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 58 D 115 0.626000 0.725128 ( 1.000000) H 59 S 116 33.865000 0.255069 ( 0.025494) 59 S 117 5.094790 0.460109 ( 0.190373) 59 S 118 1.158790 0.678321 ( 0.852161) 60 S 119 0.325840 0.307371 ( 1.000000) 61 S 120 0.102741 0.129336 ( 1.000000) 62 P 121 0.750000 0.994871 ( 1.000000) H 63 S 122 33.865000 0.255069 ( 0.025494) 63 S 123 5.094790 0.460109 ( 0.190373) 63 S 124 1.158790 0.678321 ( 0.852161) 64 S 125 0.325840 0.307371 ( 1.000000) 65 S 126 0.102741 0.129336 ( 1.000000) 66 P 127 0.750000 0.994871 ( 1.000000) H 67 S 128 33.865000 0.255069 ( 0.025494) 67 S 129 5.094790 0.460109 ( 0.190373) 67 S 130 1.158790 0.678321 ( 0.852161) 68 S 131 0.325840 0.307371 ( 1.000000) 69 S 132 0.102741 0.129336 ( 1.000000) 70 P 133 0.750000 0.994871 ( 1.000000) H 71 S 134 33.865000 0.255069 ( 0.025494) 71 S 135 5.094790 0.460109 ( 0.190373) 71 S 136 1.158790 0.678321 ( 0.852161) 72 S 137 0.325840 0.307371 ( 1.000000) 73 S 138 0.102741 0.129336 ( 1.000000) 74 P 139 0.750000 0.994871 ( 1.000000) H 75 S 140 33.865000 0.255069 ( 0.025494) 75 S 141 5.094790 0.460109 ( 0.190373) 75 S 142 1.158790 0.678321 ( 0.852161) 76 S 143 0.325840 0.307371 ( 1.000000) 77 S 144 0.102741 0.129336 ( 1.000000) 78 P 145 0.750000 0.994871 ( 1.000000) H 79 S 146 33.865000 0.255069 ( 0.025494) 79 S 147 5.094790 0.460109 ( 0.190373) 79 S 148 1.158790 0.678321 ( 0.852161) 80 S 149 0.325840 0.307371 ( 1.000000) 81 S 150 0.102741 0.129336 ( 1.000000) 82 P 151 0.750000 0.994871 ( 1.000000) H 83 S 152 33.865000 0.255069 ( 0.025494) 83 S 153 5.094790 0.460109 ( 0.190373) 83 S 154 1.158790 0.678321 ( 0.852161) 84 S 155 0.325840 0.307371 ( 1.000000) 85 S 156 0.102741 0.129336 ( 1.000000) 86 P 157 0.750000 0.994871 ( 1.000000) H 87 S 158 33.865000 0.255069 ( 0.025494) 87 S 159 5.094790 0.460109 ( 0.190373) 87 S 160 1.158790 0.678321 ( 0.852161) 88 S 161 0.325840 0.307371 ( 1.000000) 89 S 162 0.102741 0.129336 ( 1.000000) 90 P 163 0.750000 0.994871 ( 1.000000) H 91 S 164 33.865000 0.255069 ( 0.025494) 91 S 165 5.094790 0.460109 ( 0.190373) 91 S 166 1.158790 0.678321 ( 0.852161) 92 S 167 0.325840 0.307371 ( 1.000000) 93 S 168 0.102741 0.129336 ( 1.000000) 94 P 169 0.750000 0.994871 ( 1.000000) H 95 S 170 33.865000 0.255069 ( 0.025494) 95 S 171 5.094790 0.460109 ( 0.190373) 95 S 172 1.158790 0.678321 ( 0.852161) 96 S 173 0.325840 0.307371 ( 1.000000) 97 S 174 0.102741 0.129336 ( 1.000000) 98 P 175 0.750000 0.994871 ( 1.000000) TOTAL NUMBER OF SHELLS = 98 TOTAL NUMBER OF BASIS FUNCTIONS = 245 NUMBER OF ELECTRONS = 56 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 28 NUMBER OF OCCUPIED ORBITALS (BETA ) = 28 TOTAL NUMBER OF ATOMS = 21 THE NUCLEAR REPULSION ENERGY IS 329.1051056237 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 2 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 100 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 57 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 = 6C9210C0 ---------------- 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 ----------------------- MP2 CONTROL INFORMATION ----------------------- NCORE = 7 CUTOFF = 1.00E-09 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F DIRECT = F PACKAO = T MNRECL = 20000 SPARSE = AUTO OSPT = NONE SCS(S) = 1.0000000000000000E+00 SCS(T) = 1.0000000000000000E+00 NUMBER OF CORE ORBITALS = 7 NUMBER OF OCC. -A- ORBITALS = 28 NUMBER OF OCC. -B- ORBITALS = 28 NUMBER OF MOLECULAR ORBITALS = 245 NUMBER OF BASIS FUNCTIONS = 245 WARNING: FORCING METHOD=1 GRDMET=2 FOR PARALLEL MP2 GRADIENT RUN ---------------------------------- ADVANCED MP2 PROPERTIES/GRADIENT PROGRAM CONTROL PARAMETERS ---------------------------------- CACHE = T ASYNC = T XASYNC = T ASYSNC = F FUSED = T DBLBF = T GLBLSN = F NBUFS = 2 GRDMET = 2 MXI = 21 MXPQ = 225 RSIZE1 = 32768 RSIZE2 = 32768 TOL1 = 1.0E-09 TOL2 = 1.0E-09 RANDOM = 3.3333333333333330000E-01 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 0 NUMBER OF AUTOGENERATED H-BONDS 0 NUMBER OF BONDS 21 NUMBER OF ANGLES KEPT 42 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 42 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 21 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 0 TOTAL NUMBER OF PRIMITIVES 126 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 1 6 3 1 1 7 4 1 1 8 5 1 2 3 6 1 2 9 7 1 2 10 8 1 3 4 9 1 3 11 10 1 3 12 11 1 4 5 12 1 4 13 13 1 4 14 14 1 5 6 15 1 5 15 16 1 5 16 17 1 6 17 18 1 6 18 19 1 11 19 20 1 11 20 21 1 11 21 22 2 1 2 3 23 2 1 2 9 24 2 1 2 10 25 2 1 6 5 26 2 1 6 17 27 2 1 6 18 28 2 2 1 6 29 2 2 1 7 30 2 2 1 8 31 2 2 3 4 32 2 2 3 11 33 2 2 3 12 34 2 3 2 9 35 2 3 2 10 36 2 3 4 5 37 2 3 4 13 38 2 3 4 14 39 2 3 11 19 40 2 3 11 20 41 2 3 11 21 42 2 4 3 11 43 2 4 3 12 44 2 4 5 6 45 2 4 5 15 46 2 4 5 16 47 2 5 4 13 48 2 5 4 14 49 2 5 6 17 50 2 5 6 18 51 2 6 1 7 52 2 6 1 8 53 2 6 5 15 54 2 6 5 16 55 2 7 1 8 56 2 9 2 10 57 2 11 3 12 58 2 13 4 14 59 2 15 5 16 60 2 17 6 18 61 2 19 11 20 62 2 19 11 21 63 2 20 11 21 64 3 1 2 3 4 65 3 1 2 3 12 66 3 1 6 5 4 67 3 1 6 5 16 68 3 2 1 6 5 69 3 2 1 6 17 70 3 2 3 4 5 71 3 2 3 4 13 72 3 2 3 11 20 73 3 2 3 11 21 74 3 3 2 1 6 75 3 3 2 1 8 76 3 3 4 5 6 77 3 3 4 5 16 78 3 4 3 2 9 79 3 4 3 11 19 80 3 4 3 11 21 81 3 4 5 6 17 82 3 5 4 3 12 83 3 5 6 1 8 84 3 6 1 2 9 85 3 6 5 4 13 86 3 7 1 2 9 87 3 7 1 2 10 88 3 7 1 6 17 89 3 7 1 6 18 90 3 8 1 2 10 91 3 8 1 6 18 92 3 9 2 3 11 93 3 10 2 3 11 94 3 10 2 3 12 95 3 11 3 4 13 96 3 11 3 4 14 97 3 12 3 4 14 98 3 12 3 11 19 99 3 12 3 11 20 100 3 13 4 5 15 101 3 14 4 5 15 102 3 14 4 5 16 103 3 15 5 6 17 104 3 15 5 6 18 105 3 16 5 6 18 106 4 1 2 3 11 107 4 1 6 5 15 108 4 2 1 6 18 109 4 2 3 4 14 110 4 2 3 11 19 111 4 3 2 1 7 112 4 3 4 5 15 113 4 4 3 2 10 114 4 4 3 11 20 115 4 4 5 6 18 116 4 5 4 3 11 117 4 5 6 1 7 118 4 6 1 2 10 119 4 6 5 4 14 120 4 8 1 2 9 121 4 8 1 6 17 122 4 9 2 3 12 123 4 12 3 4 13 124 4 12 3 11 21 125 4 13 4 5 16 126 4 16 5 6 17 INDEP./SYM. INTERNAL COORDINATES -------------------------------- CRD 1= 0.1436 ( 1) 0.2248 ( 5) -0.2248 ( 8) -0.1436 ( 11) 0.4359 ( 32) -0.1407 ( 33) -0.1944 ( 39) 0.1943 ( 40) -0.4358 ( 42) 0.1412 ( 43) 0.1092 ( 71) 0.1085 ( 78) -0.1429 ( 92) -0.1789 ( 93) -0.1422 ( 95) -0.1790 ( 96) -0.1990 ( 106) -0.1991 ( 116) -0.1245 ( 124) CRD 2= 0.1571 ( 1) -0.1002 ( 2) 0.2247 ( 5) 0.2248 ( 8) 0.3052 ( 9) 0.1567 ( 11) -0.1000 ( 14) 0.1665 ( 28) -0.1233 ( 30) -0.1536 ( 31) 0.1636 ( 32) 0.3066 ( 41) 0.1636 ( 42) 0.1665 ( 44) -0.1239 ( 46) -0.1174 ( 51) -0.1173 ( 53) -0.2001 ( 57) 0.1538 ( 92) 0.1334 ( 93) -0.1537 ( 95) -0.1334 ( 96) 0.2237 ( 106) -0.2238 ( 116) CRD 3= -0.1910 ( 1) -0.4830 ( 9) -0.1918 ( 11) -0.2312 ( 22) 0.1706 ( 23) 0.1188 ( 28) -0.1333 ( 30) 0.1938 ( 31) -0.2311 ( 36) -0.1889 ( 39) -0.1888 ( 40) 0.1188 ( 44) -0.1342 ( 46) 0.1697 ( 47) 0.1566 ( 61) 0.1134 ( 62) 0.1133 ( 63) 0.1665 ( 64) -0.1667 ( 70) 0.1424 ( 106) -0.1425 ( 116) CRD 4= -0.1289 ( 1) 0.1609 ( 5) 0.1582 ( 8) -0.1277 ( 11) 0.1041 ( 22) -0.1517 ( 24) 0.3899 ( 25) -0.1646 ( 26) -0.1004 ( 27) -0.2269 ( 28) -0.1396 ( 31) -0.1380 ( 34) 0.1334 ( 35) 0.1013 ( 36) -0.1374 ( 37) 0.1332 ( 38) -0.2251 ( 44) -0.1495 ( 48) -0.1657 ( 49) 0.1535 ( 52) 0.1538 ( 54) -0.1276 ( 57) 0.1236 ( 60) 0.1204 ( 64) -0.1195 ( 70) -0.1102 ( 71) 0.1382 ( 75) -0.1380 ( 77) 0.1122 ( 78) 0.1074 ( 111) -0.1068 ( 112) CRD 5= 0.2760 ( 2) -0.1021 ( 3) -0.2247 ( 5) 0.2262 ( 8) -0.2768 ( 14) 0.1029 ( 15) -0.2462 ( 22) 0.1948 ( 24) 0.1879 ( 27) 0.1755 ( 28) -0.1303 ( 29) 0.1112 ( 34) 0.2476 ( 36) -0.1135 ( 37) -0.1262 ( 39) 0.1252 ( 40) -0.1783 ( 44) 0.1314 ( 45) -0.1963 ( 48) -0.1891 ( 50) 0.1492 ( 66) 0.1152 ( 67) 0.1486 ( 68) 0.1113 ( 69) 0.1111 ( 81) 0.1147 ( 83) CRD 6= 0.2845 ( 2) 0.3900 ( 5) 0.1522 ( 7) 0.3910 ( 8) 0.1233 ( 9) 0.1516 ( 13) 0.2842 ( 14) -0.1431 ( 22) 0.2144 ( 31) 0.1109 ( 34) 0.1347 ( 35) -0.1428 ( 36) 0.1104 ( 37) 0.1346 ( 38) 0.1203 ( 51) 0.1194 ( 53) 0.1005 ( 74) 0.1483 ( 84) -0.1468 ( 85) 0.1013 ( 120) -0.1020 ( 125) CRD 7= 0.2236 ( 26) 0.1110 ( 28) 0.1396 ( 33) -0.1219 ( 34) 0.1205 ( 35) 0.1225 ( 37) -0.1210 ( 38) -0.1597 ( 39) 0.1597 ( 40) -0.1401 ( 43) -0.1107 ( 44) -0.2233 ( 49) -0.1718 ( 52) 0.1719 ( 54) -0.1511 ( 64) -0.1506 ( 70) 0.1503 ( 72) 0.1030 ( 73) 0.2565 ( 74) 0.1400 ( 75) 0.2573 ( 76) 0.1405 ( 77) 0.1499 ( 79) 0.1026 ( 80) 0.1098 ( 84) 0.1106 ( 85) -0.1299 ( 106) 0.1397 ( 110) 0.1480 ( 111) 0.1480 ( 112) 0.1393 ( 114) -0.1298 ( 116) CRD 8= 0.1953 ( 1) 0.1029 ( 5) 0.1034 ( 8) 0.1922 ( 11) 0.1078 ( 18) -0.1041 ( 21) 0.1400 ( 23) 0.1177 ( 29) -0.1543 ( 30) -0.1074 ( 34) -0.1047 ( 37) 0.2224 ( 39) 0.2231 ( 40) -0.5068 ( 41) 0.1165 ( 45) -0.1556 ( 46) 0.1389 ( 47) -0.1429 ( 51) -0.1424 ( 53) -0.1561 ( 61) 0.1096 ( 62) 0.1093 ( 63) 0.1532 ( 66) -0.1540 ( 68) -0.1195 ( 69) 0.1189 ( 81) CRD 9= 0.2344 ( 1) 0.4299 ( 2) 0.1193 ( 3) -0.1174 ( 5) -0.1167 ( 8) -0.1038 ( 9) 0.2357 ( 11) 0.4306 ( 14) 0.1194 ( 15) 0.1757 ( 18) 0.1030 ( 22) -0.1302 ( 35) 0.1028 ( 36) -0.1303 ( 38) -0.1460 ( 39) -0.1444 ( 40) 0.2025 ( 41) 0.1130 ( 61) CRD 10= -0.3622 ( 1) -0.1808 ( 2) -0.1016 ( 3) -0.1622 ( 5) 0.1625 ( 8) 0.3620 ( 11) 0.1787 ( 14) 0.1008 ( 15) -0.1283 ( 27) 0.1101 ( 28) -0.1352 ( 29) -0.3269 ( 39) 0.3279 ( 40) -0.1093 ( 44) 0.1356 ( 45) 0.1284 ( 50) 0.1292 ( 62) -0.1284 ( 63) 0.1066 ( 108) 0.1068 ( 115) CRD 11= 0.2795 ( 1) -0.2210 ( 5) 0.2182 ( 8) -0.2864 ( 11) -0.1230 ( 19) 0.1229 ( 20) -0.1109 ( 28) 0.1673 ( 29) -0.1342 ( 34) -0.1315 ( 35) 0.1338 ( 37) 0.1318 ( 38) -0.3380 ( 39) 0.3394 ( 40) 0.1104 ( 44) -0.1689 ( 45) 0.1515 ( 62) -0.1538 ( 63) CRD 12= -0.3726 ( 1) 0.1815 ( 2) -0.1121 ( 7) 0.1192 ( 9) -0.3710 ( 11) -0.1135 ( 13) 0.1848 ( 14) -0.1107 ( 23) -0.1643 ( 25) -0.1095 ( 29) -0.1685 ( 30) -0.1013 ( 31) 0.1366 ( 39) 0.1293 ( 40) -0.1557 ( 41) -0.1064 ( 45) -0.1712 ( 46) -0.1082 ( 47) 0.1338 ( 52) 0.1382 ( 54) -0.1310 ( 61) 0.1151 ( 107) -0.1196 ( 111) 0.1193 ( 112) -0.1149 ( 117) CRD 13= -0.1296 ( 1) 0.3636 ( 2) 0.1259 ( 11) -0.3595 ( 14) 0.1300 ( 22) -0.1310 ( 24) 0.1587 ( 26) 0.1406 ( 27) -0.1442 ( 28) -0.1018 ( 30) -0.1288 ( 36) 0.1451 ( 44) 0.1003 ( 46) 0.1306 ( 48) -0.1581 ( 49) -0.1392 ( 50) 0.1428 ( 51) 0.1842 ( 52) -0.1418 ( 53) -0.1837 ( 54) 0.1029 ( 64) 0.1027 ( 70) -0.1388 ( 89) -0.1379 ( 104) -0.1266 ( 108) -0.1266 ( 115) 0.1360 ( 121) 0.1358 ( 126) CRD 14= -0.1329 ( 5) 0.1463 ( 8) -0.1150 ( 23) 0.1206 ( 24) 0.2313 ( 26) -0.1387 ( 27) -0.1137 ( 29) 0.1749 ( 30) -0.1600 ( 33) 0.1008 ( 34) -0.1741 ( 35) 0.1662 ( 38) 0.1711 ( 39) -0.1774 ( 40) 0.1680 ( 43) 0.1129 ( 45) -0.1696 ( 46) 0.1010 ( 47) -0.1125 ( 48) -0.2295 ( 49) 0.1391 ( 50) 0.1553 ( 51) -0.1670 ( 52) -0.1578 ( 53) 0.1655 ( 54) -0.1041 ( 65) -0.1240 ( 67) 0.1013 ( 69) -0.1588 ( 72) -0.1354 ( 73) -0.1621 ( 79) -0.1378 ( 80) -0.1247 ( 83) -0.1478 ( 110) -0.1492 ( 114) 0.1102 ( 118) 0.1139 ( 119) CRD 15= 0.2154 ( 5) 0.2061 ( 8) -0.3935 ( 9) -0.1195 ( 21) -0.2081 ( 23) 0.1027 ( 24) -0.1535 ( 31) 0.1116 ( 33) 0.1595 ( 34) -0.1048 ( 35) 0.1639 ( 37) -0.1150 ( 38) -0.2506 ( 41) -0.2154 ( 47) 0.1084 ( 48) -0.2491 ( 57) 0.1863 ( 62) 0.1800 ( 63) -0.1658 ( 65) 0.1721 ( 82) 0.1302 ( 92) 0.1143 ( 93) -0.1309 ( 95) -0.1139 ( 96) CRD 16= -0.1191 ( 5) 0.1856 ( 6) -0.1643 ( 7) -0.1152 ( 8) -0.2234 ( 10) 0.1895 ( 12) -0.1661 ( 13) -0.1286 ( 17) -0.1687 ( 21) 0.1625 ( 30) 0.1777 ( 39) 0.1743 ( 40) -0.2495 ( 41) 0.1640 ( 46) 0.1930 ( 51) -0.1107 ( 52) 0.1958 ( 53) -0.1127 ( 54) -0.2071 ( 61) 0.1364 ( 65) 0.1000 ( 77) -0.1384 ( 82) 0.1047 ( 93) -0.1062 ( 96) 0.1700 ( 106) -0.1116 ( 111) 0.1140 ( 112) -0.1716 ( 116) 0.1127 ( 118) -0.1140 ( 119) CRD 17= 0.2091 ( 5) 0.2245 ( 6) -0.1187 ( 7) -0.2128 ( 8) -0.2211 ( 12) 0.1151 ( 13) -0.1149 ( 23) -0.1104 ( 32) 0.1114 ( 33) 0.2231 ( 34) -0.1270 ( 35) -0.2222 ( 37) 0.1260 ( 38) -0.1768 ( 39) 0.1804 ( 40) 0.1105 ( 42) -0.1123 ( 43) 0.1174 ( 47) 0.1627 ( 51) -0.1126 ( 52) -0.1598 ( 53) 0.1117 ( 54) -0.1327 ( 75) -0.1324 ( 77) 0.1510 ( 84) 0.1488 ( 85) 0.1079 ( 92) 0.1079 ( 95) -0.1391 ( 111) -0.1375 ( 112) 0.1115 ( 122) 0.1103 ( 123) CRD 18= 0.2107 ( 3) -0.1056 ( 4) 0.1041 ( 10) 0.2110 ( 15) -0.1063 ( 16) 0.1974 ( 17) -0.3129 ( 18) 0.1512 ( 24) -0.1116 ( 27) 0.2242 ( 29) -0.1171 ( 30) -0.1794 ( 35) -0.1799 ( 38) 0.2246 ( 45) -0.1177 ( 46) 0.1518 ( 48) -0.1118 ( 50) -0.1622 ( 67) -0.1345 ( 69) 0.1347 ( 81) 0.1620 ( 83) 0.1004 ( 87) -0.1010 ( 101) -0.1975 ( 107) -0.1461 ( 108) 0.1462 ( 115) 0.1973 ( 117) 0.1265 ( 118) -0.1270 ( 119) CRD 19= 0.1850 ( 3) -0.3585 ( 4) -0.1751 ( 6) 0.1749 ( 12) -0.1842 ( 15) 0.3585 ( 16) -0.1825 ( 26) 0.2433 ( 27) -0.1032 ( 30) -0.1057 ( 35) 0.1055 ( 38) 0.1030 ( 46) 0.1827 ( 49) -0.2437 ( 50) -0.1635 ( 69) -0.1633 ( 81) -0.1823 ( 108) -0.1820 ( 115) 0.1412 ( 118) 0.1411 ( 119) CRD 20= -0.3257 ( 4) 0.2498 ( 10) -0.3249 ( 16) -0.4663 ( 17) 0.1811 ( 18) 0.1125 ( 24) 0.1118 ( 48) -0.1367 ( 52) -0.1374 ( 54) 0.1526 ( 66) 0.1154 ( 67) -0.1527 ( 68) -0.1155 ( 83) 0.1109 ( 84) -0.1097 ( 85) 0.1474 ( 107) -0.1472 ( 117) 0.1147 ( 118) -0.1142 ( 119) CRD 21= 0.2087 ( 6) -0.2112 ( 12) 0.1983 ( 23) -0.1758 ( 24) -0.1029 ( 29) 0.1195 ( 35) -0.1193 ( 38) 0.1025 ( 45) -0.1987 ( 47) 0.1748 ( 48) 0.1388 ( 51) -0.1008 ( 52) -0.1380 ( 53) -0.1642 ( 71) -0.1334 ( 72) -0.1382 ( 73) -0.1654 ( 78) -0.1332 ( 79) -0.1380 ( 80) -0.1053 ( 86) -0.1177 ( 87) -0.1421 ( 92) -0.1258 ( 93) -0.1312 ( 94) -0.1423 ( 95) -0.1254 ( 96) -0.1305 ( 97) -0.1445 ( 98) -0.1445 ( 99) -0.1047 ( 100) -0.1173 ( 101) -0.1382 ( 109) -0.1246 ( 110) -0.1399 ( 113) -0.1243 ( 114) -0.1414 ( 122) -0.1400 ( 123) -0.1417 ( 124) CRD 22= -0.1427 ( 3) 0.1737 ( 4) 0.2649 ( 6) 0.5895 ( 10) 0.2628 ( 12) -0.1430 ( 15) 0.1735 ( 16) 0.1026 ( 17) -0.2053 ( 19) -0.2056 ( 20) -0.1628 ( 21) 0.1525 ( 41) -0.1291 ( 62) -0.1293 ( 63) 0.1180 ( 64) -0.1180 ( 70) -0.1067 ( 71) 0.1047 ( 78) -0.1349 ( 109) 0.1333 ( 113) CRD 23= 0.1380 ( 6) -0.1115 ( 7) 0.1701 ( 9) 0.3779 ( 10) 0.1384 ( 12) -0.1115 ( 13) 0.4099 ( 19) 0.4100 ( 20) 0.4795 ( 21) -0.1643 ( 39) -0.1644 ( 40) -0.1183 ( 41) 0.1900 ( 61) 0.1403 ( 62) 0.1403 ( 63) CRD 24= 0.2546 ( 3) -0.2135 ( 7) -0.1716 ( 9) 0.1788 ( 10) -0.2113 ( 13) 0.2510 ( 15) -0.2023 ( 18) -0.2081 ( 19) -0.2084 ( 20) -0.1570 ( 24) -0.1571 ( 48) 0.1267 ( 71) -0.1163 ( 75) 0.1161 ( 77) -0.1278 ( 78) -0.1146 ( 87) -0.1193 ( 90) -0.1142 ( 92) -0.1396 ( 93) -0.1664 ( 94) 0.1133 ( 95) 0.1392 ( 96) 0.1657 ( 97) 0.1158 ( 101) 0.1200 ( 102) 0.1443 ( 109) -0.1040 ( 111) 0.1042 ( 112) -0.1448 ( 113) -0.1346 ( 122) 0.1326 ( 123) CRD 25= 0.1131 ( 3) 0.1348 ( 5) 0.1093 ( 6) 0.1286 ( 7) -0.1359 ( 8) -0.1090 ( 12) -0.1217 ( 13) -0.1141 ( 15) 0.1285 ( 26) -0.1093 ( 27) 0.1122 ( 29) -0.1234 ( 30) -0.1118 ( 45) 0.1235 ( 46) -0.1284 ( 49) 0.1092 ( 50) -0.1952 ( 72) -0.1571 ( 73) -0.1949 ( 79) -0.1568 ( 80) 0.1647 ( 88) 0.1516 ( 89) 0.1615 ( 91) -0.2173 ( 98) -0.2173 ( 99) 0.1651 ( 103) 0.1522 ( 104) 0.1619 ( 105) -0.1824 ( 110) -0.1821 ( 114) 0.1675 ( 121) -0.1701 ( 124) 0.1677 ( 126) CRD 26= 0.3114 ( 7) -0.3181 ( 13) 0.3525 ( 19) -0.3767 ( 20) 0.1001 ( 40) 0.2544 ( 62) -0.2418 ( 63) -0.1307 ( 72) 0.1098 ( 73) -0.1435 ( 79) 0.1103 ( 80) 0.1076 ( 92) 0.1077 ( 95) -0.1423 ( 98) -0.1291 ( 99) -0.1344 ( 110) -0.1217 ( 114) 0.1058 ( 124) CRD 27= -0.3333 ( 19) -0.2936 ( 20) 0.6285 ( 21) -0.3457 ( 61) 0.1627 ( 62) 0.1857 ( 63) 0.1839 ( 72) -0.1747 ( 79) -0.1832 ( 98) 0.1913 ( 99) -0.1772 ( 110) 0.1858 ( 114) CRD 28= 0.3582 ( 7) -0.3627 ( 13) -0.4126 ( 19) 0.4211 ( 20) -0.1664 ( 62) 0.1609 ( 63) -0.2100 ( 73) -0.2104 ( 80) 0.1000 ( 95) 0.1026 ( 123) -0.2288 ( 124) CRD 29= -0.4106 ( 3) -0.4511 ( 4) -0.1330 ( 12) -0.1121 ( 13) 0.4371 ( 17) 0.3896 ( 18) -0.1736 ( 55) 0.1654 ( 60) 0.1467 ( 88) -0.1535 ( 91) CRD 30= -0.2475 ( 3) -0.1680 ( 4) 0.1655 ( 6) 0.1037 ( 7) -0.1137 ( 12) 0.4677 ( 15) 0.4795 ( 16) -0.3085 ( 17) -0.2766 ( 18) 0.1891 ( 59) -0.1172 ( 60) 0.1380 ( 103) -0.1366 ( 105) CRD 31= 0.1939 ( 3) 0.2693 ( 4) -0.3131 ( 6) -0.3494 ( 7) -0.3163 ( 12) -0.3515 ( 13) 0.1940 ( 15) 0.2713 ( 16) 0.2708 ( 18) -0.1373 ( 56) -0.1383 ( 58) 0.1448 ( 86) -0.1448 ( 100) CRD 32= 0.3305 ( 3) 0.1852 ( 4) 0.2097 ( 6) 0.2777 ( 7) 0.2040 ( 12) 0.2667 ( 13) 0.3322 ( 15) 0.1842 ( 16) 0.2499 ( 17) 0.3502 ( 18) 0.1189 ( 55) 0.1129 ( 56) 0.1091 ( 58) 0.1186 ( 59) 0.1373 ( 60) -0.1023 ( 89) -0.1146 ( 120) 0.1170 ( 121) 0.1115 ( 125) -0.1187 ( 126) CRD 33= -0.1832 ( 3) 0.1344 ( 5) -0.4253 ( 6) -0.2713 ( 7) -0.1356 ( 8) 0.4267 ( 12) 0.2750 ( 13) 0.1922 ( 15) -0.1683 ( 56) 0.1699 ( 58) 0.1001 ( 94) 0.1004 ( 97) -0.1252 ( 98) -0.1253 ( 99) -0.1167 ( 124) 0.1014 ( 125) CRD 34= -0.2906 ( 6) 0.2033 ( 7) -0.2912 ( 12) 0.1999 ( 13) 0.2615 ( 17) -0.2572 ( 18) -0.1123 ( 29) -0.1103 ( 45) -0.1254 ( 86) -0.1237 ( 87) -0.1435 ( 88) -0.1395 ( 89) -0.1438 ( 90) -0.1116 ( 91) 0.1243 ( 93) 0.1083 ( 94) -0.1238 ( 96) -0.1075 ( 97) 0.1247 ( 100) 0.1240 ( 101) 0.1445 ( 102) 0.1408 ( 103) 0.1371 ( 104) 0.1100 ( 105) -0.1370 ( 109) 0.1379 ( 113) -0.1399 ( 120) -0.1122 ( 121) 0.1377 ( 125) 0.1104 ( 126) CRD 35= -0.2286 ( 3) 0.2572 ( 4) 0.1743 ( 6) -0.1586 ( 7) -0.1731 ( 12) 0.1571 ( 13) 0.2295 ( 15) -0.2561 ( 16) 0.1141 ( 75) 0.1135 ( 77) 0.1196 ( 84) 0.1191 ( 85) 0.1899 ( 86) 0.2157 ( 87) -0.1123 ( 89) 0.1904 ( 90) -0.1051 ( 91) 0.1886 ( 100) 0.2148 ( 101) 0.1899 ( 102) -0.1124 ( 104) -0.1043 ( 105) 0.1288 ( 111) 0.1279 ( 112) 0.1353 ( 118) 0.1352 ( 119) 0.1560 ( 120) 0.1555 ( 125) CRD 36= -0.1541 ( 3) 0.1541 ( 4) 0.1012 ( 6) -0.1020 ( 7) -0.1163 ( 10) 0.1011 ( 12) -0.1021 ( 13) -0.1563 ( 15) 0.1550 ( 16) 0.1965 ( 17) -0.1960 ( 18) 0.1130 ( 66) 0.1247 ( 67) -0.1129 ( 68) -0.1196 ( 69) 0.1197 ( 81) -0.1247 ( 83) 0.1052 ( 84) -0.1054 ( 85) 0.1304 ( 86) 0.1575 ( 87) -0.1784 ( 88) -0.2246 ( 89) 0.1366 ( 90) -0.1776 ( 91) -0.1303 ( 100) -0.1582 ( 101) -0.1373 ( 102) 0.1792 ( 103) 0.2254 ( 104) 0.1777 ( 105) 0.1604 ( 107) -0.1541 ( 108) 0.1543 ( 115) -0.1597 ( 117) 0.1230 ( 118) -0.1238 ( 119) 0.1035 ( 120) -0.1246 ( 121) -0.1045 ( 125) 0.1245 ( 126) CRD 37= -0.1015 ( 1) 0.1522 ( 6) -0.1694 ( 9) -0.2784 ( 10) -0.1014 ( 11) 0.1526 ( 12) 0.1941 ( 19) 0.1948 ( 20) 0.2568 ( 21) 0.1206 ( 24) 0.1059 ( 33) 0.1936 ( 39) 0.1938 ( 40) 0.2355 ( 41) 0.1065 ( 43) 0.1208 ( 48) -0.1356 ( 57) -0.1902 ( 61) -0.2327 ( 62) -0.2332 ( 63) -0.1721 ( 65) 0.1718 ( 82) -0.1272 ( 109) 0.1271 ( 113) -0.1970 ( 122) 0.1951 ( 123) CRD 38= 0.1788 ( 3) -0.2173 ( 4) 0.2139 ( 6) -0.1457 ( 7) -0.2995 ( 10) 0.2131 ( 12) -0.1468 ( 13) 0.1738 ( 15) -0.2158 ( 16) 0.2098 ( 17) -0.1093 ( 19) -0.1098 ( 20) 0.1069 ( 35) 0.1061 ( 38) 0.1616 ( 57) -0.1232 ( 60) 0.1391 ( 61) -0.1165 ( 71) 0.1161 ( 78) -0.1055 ( 90) 0.1607 ( 94) -0.1605 ( 97) 0.1081 ( 102) -0.1413 ( 118) 0.1405 ( 119) 0.1750 ( 122) -0.1742 ( 123) CRD 39= 0.1852 ( 2) 0.2325 ( 3) -0.1132 ( 5) 0.1042 ( 8) -0.1131 ( 11) -0.1421 ( 14) -0.2350 ( 15) -0.1706 ( 26) -0.1995 ( 27) 0.1066 ( 34) 0.1010 ( 35) -0.1029 ( 37) 0.1969 ( 49) 0.1931 ( 50) -0.1340 ( 54) -0.1530 ( 55) 0.1302 ( 59) -0.1349 ( 69) 0.1610 ( 75) 0.1807 ( 77) -0.1264 ( 83) -0.1538 ( 88) 0.1200 ( 102) -0.1435 ( 103) 0.1133 ( 115) 0.2166 ( 120) -0.2426 ( 121) 0.2470 ( 125) -0.1637 ( 126) CRD 40= -0.1608 ( 1) 0.1072 ( 2) -0.1817 ( 9) -0.1329 ( 11) 0.1681 ( 14) -0.1507 ( 17) 0.2876 ( 18) 0.1113 ( 26) 0.1836 ( 29) 0.1483 ( 30) 0.1718 ( 45) 0.1650 ( 46) -0.1184 ( 51) -0.1427 ( 52) -0.1084 ( 53) -0.1114 ( 54) 0.1015 ( 56) -0.1288 ( 60) -0.1011 ( 61) 0.1198 ( 67) -0.1463 ( 69) -0.1105 ( 71) 0.1059 ( 78) 0.1804 ( 81) -0.1341 ( 91) 0.1394 ( 105) -0.1060 ( 107) 0.1140 ( 117) -0.1364 ( 120) -0.2104 ( 121) 0.2797 ( 126) CRD 41= 0.1146 ( 2) -0.1387 ( 5) -0.1132 ( 7) 0.1096 ( 8) 0.1257 ( 13) -0.1260 ( 14) -0.1499 ( 23) -0.1675 ( 24) 0.1246 ( 27) 0.1712 ( 29) 0.1502 ( 30) 0.1824 ( 35) -0.1654 ( 38) -0.1700 ( 45) -0.1457 ( 46) 0.1335 ( 47) 0.1441 ( 48) -0.1213 ( 50) -0.2042 ( 51) -0.1207 ( 52) 0.2041 ( 53) 0.1293 ( 54) 0.1193 ( 71) 0.1263 ( 78) -0.1096 ( 83) 0.1329 ( 86) 0.1330 ( 88) -0.1493 ( 90) -0.1797 ( 91) 0.1554 ( 92) -0.1063 ( 94) 0.1454 ( 95) -0.1009 ( 97) 0.1187 ( 100) -0.1537 ( 102) 0.1316 ( 103) -0.1694 ( 105) 0.1158 ( 111) 0.1183 ( 112) -0.1019 ( 118) 0.1137 ( 122) CRD 42= 0.2284 ( 1) -0.1077 ( 2) 0.1001 ( 3) -0.1650 ( 5) -0.1850 ( 8) -0.4018 ( 9) 0.1700 ( 10) 0.2286 ( 11) 0.1122 ( 15) -0.1046 ( 18) 0.1657 ( 19) 0.1570 ( 20) -0.1230 ( 24) 0.1230 ( 34) 0.1374 ( 37) 0.1091 ( 38) 0.1544 ( 39) 0.1561 ( 40) 0.1302 ( 41) -0.1023 ( 47) -0.1472 ( 48) -0.1846 ( 61) -0.1430 ( 62) -0.1362 ( 63) 0.1862 ( 120) -0.1853 ( 125) CRD 43= -0.1980 ( 2) 0.1765 ( 7) -0.1742 ( 13) 0.1976 ( 14) -0.1785 ( 19) 0.1785 ( 20) -0.1675 ( 33) 0.1033 ( 34) -0.1027 ( 37) 0.1679 ( 43) 0.1331 ( 62) -0.1308 ( 63) -0.1021 ( 65) 0.1206 ( 73) 0.1212 ( 80) -0.1012 ( 82) 0.1362 ( 84) 0.1348 ( 85) 0.1045 ( 86) -0.1703 ( 94) -0.1690 ( 97) 0.1930 ( 98) 0.1943 ( 99) 0.1015 ( 100) 0.1223 ( 120) -0.1708 ( 122) -0.1741 ( 123) 0.3381 ( 124) 0.1185 ( 125) CRD 44= 0.1763 ( 4) -0.2472 ( 10) 0.1757 ( 16) -0.2180 ( 17) -0.1218 ( 19) -0.1194 ( 20) 0.2954 ( 21) -0.1076 ( 31) 0.1428 ( 60) 0.1884 ( 61) -0.1243 ( 62) -0.1261 ( 63) -0.1319 ( 86) -0.1716 ( 87) 0.1465 ( 98) -0.1447 ( 99) 0.1329 ( 100) 0.1710 ( 101) -0.1494 ( 108) 0.2015 ( 110) -0.1742 ( 111) 0.1738 ( 112) -0.2022 ( 114) 0.1490 ( 115) CRD 45= 0.1991 ( 1) -0.2318 ( 2) -0.2381 ( 5) 0.2380 ( 8) -0.1992 ( 11) 0.2313 ( 14) 0.2430 ( 19) -0.2434 ( 20) 0.1152 ( 33) 0.1340 ( 34) -0.1340 ( 37) -0.1147 ( 43) -0.1820 ( 62) 0.1822 ( 63) 0.1250 ( 72) -0.1481 ( 73) 0.1251 ( 79) -0.1481 ( 80) -0.1103 ( 87) -0.1098 ( 101) 0.1160 ( 110) 0.1158 ( 114) 0.1042 ( 120) -0.2455 ( 124) 0.1045 ( 125) CRD 46= 0.1416 ( 1) 0.1510 ( 2) -0.1746 ( 3) 0.1406 ( 5) -0.1730 ( 7) 0.1452 ( 8) -0.2209 ( 9) 0.1361 ( 11) -0.1709 ( 13) 0.1550 ( 14) -0.1764 ( 15) -0.1922 ( 18) 0.1646 ( 55) 0.1562 ( 56) 0.1167 ( 57) 0.1589 ( 58) 0.1614 ( 59) 0.1159 ( 60) 0.1043 ( 91) 0.1009 ( 92) -0.1062 ( 105) -0.2028 ( 120) 0.1918 ( 121) 0.1863 ( 122) -0.1862 ( 123) 0.2044 ( 125) -0.1902 ( 126) CRD 47= 0.1117 ( 1) -0.1198 ( 2) -0.2179 ( 4) 0.2065 ( 6) -0.1151 ( 11) -0.2058 ( 12) 0.1153 ( 14) 0.2189 ( 16) 0.1378 ( 26) -0.1095 ( 29) 0.1095 ( 45) -0.1357 ( 49) 0.1192 ( 52) -0.1165 ( 54) 0.1367 ( 55) -0.1175 ( 56) 0.1131 ( 58) -0.1413 ( 59) -0.1392 ( 88) -0.2337 ( 89) 0.1220 ( 93) 0.1267 ( 94) 0.1211 ( 96) 0.1286 ( 97) -0.1374 ( 103) -0.2344 ( 104) -0.2056 ( 107) 0.1385 ( 109) 0.1229 ( 111) 0.1249 ( 112) 0.1400 ( 113) -0.2041 ( 117) -0.1709 ( 118) -0.1692 ( 119) CRD 48= 0.1123 ( 2) -0.1380 ( 5) 0.1474 ( 6) -0.1461 ( 8) 0.1306 ( 9) 0.1309 ( 12) 0.1057 ( 14) -0.2060 ( 17) 0.1183 ( 19) -0.2432 ( 21) 0.1191 ( 35) 0.1289 ( 38) -0.1155 ( 47) -0.1009 ( 56) 0.2048 ( 60) -0.1527 ( 61) 0.1177 ( 63) -0.1069 ( 65) 0.1550 ( 72) -0.1395 ( 79) 0.1138 ( 82) -0.1497 ( 87) -0.1384 ( 89) -0.1635 ( 90) -0.1419 ( 91) -0.1290 ( 98) 0.1642 ( 99) 0.1503 ( 101) 0.1539 ( 102) 0.1414 ( 104) 0.1139 ( 105) -0.1857 ( 108) -0.1292 ( 110) 0.1436 ( 114) 0.1834 ( 115) 0.1156 ( 116) -0.1426 ( 118) 0.1263 ( 119) CRD 49= 0.2814 ( 1) -0.1661 ( 7) -0.2710 ( 11) 0.1573 ( 13) -0.1530 ( 19) 0.1768 ( 20) -0.1238 ( 23) -0.1093 ( 30) -0.1066 ( 40) -0.1054 ( 53) 0.1711 ( 56) -0.1898 ( 58) 0.1364 ( 62) -0.1120 ( 63) 0.1034 ( 71) 0.1528 ( 73) 0.1146 ( 78) 0.1525 ( 80) -0.1311 ( 86) 0.1055 ( 91) -0.1512 ( 93) -0.1016 ( 94) 0.1028 ( 95) -0.1447 ( 96) -0.1704 ( 98) -0.1355 ( 99) -0.1336 ( 100) 0.1358 ( 105) -0.1354 ( 109) -0.1236 ( 113) 0.1375 ( 122) 0.1442 ( 123) CRD 50= 0.1940 ( 2) -0.1656 ( 5) 0.1181 ( 7) -0.1658 ( 8) 0.1470 ( 9) 0.1197 ( 13) 0.1929 ( 14) -0.1652 ( 18) -0.1001 ( 19) 0.1625 ( 21) -0.1239 ( 24) 0.1032 ( 29) -0.1216 ( 41) 0.1037 ( 45) -0.1236 ( 48) -0.1055 ( 52) -0.1053 ( 54) -0.1638 ( 57) 0.1044 ( 60) 0.1454 ( 61) 0.1118 ( 64) -0.1121 ( 70) -0.1365 ( 72) -0.1428 ( 75) 0.1423 ( 77) 0.1363 ( 79) 0.1193 ( 84) -0.1200 ( 85) 0.1970 ( 86) 0.1130 ( 88) -0.1384 ( 90) -0.1178 ( 94) 0.1171 ( 97) 0.1177 ( 98) -0.1184 ( 99) -0.1979 ( 100) 0.1382 ( 102) -0.1141 ( 103) 0.1296 ( 106) -0.1298 ( 116) -0.1049 ( 122) 0.1074 ( 123) CRD 51= 0.1340 ( 1) 0.2086 ( 2) -0.1419 ( 3) 0.1049 ( 5) -0.1043 ( 8) -0.1335 ( 11) -0.2091 ( 14) 0.1415 ( 15) 0.1430 ( 19) -0.1425 ( 20) -0.1221 ( 27) -0.1172 ( 28) -0.1220 ( 32) -0.1136 ( 39) 0.1135 ( 40) 0.1222 ( 42) 0.1167 ( 44) 0.1217 ( 50) 0.1819 ( 55) -0.1816 ( 59) -0.1067 ( 62) 0.1069 ( 63) -0.1713 ( 73) -0.1137 ( 75) -0.1136 ( 77) -0.1715 ( 80) 0.1230 ( 86) 0.1118 ( 87) -0.1480 ( 88) 0.1566 ( 91) -0.1035 ( 94) -0.1048 ( 97) 0.2038 ( 98) 0.2043 ( 99) 0.1232 ( 100) 0.1121 ( 101) -0.1468 ( 103) 0.1562 ( 105) -0.1050 ( 107) -0.1048 ( 117) CRD 52= -0.1312 ( 7) 0.2201 ( 9) -0.1312 ( 13) -0.1659 ( 22) 0.1076 ( 28) 0.1463 ( 31) -0.1044 ( 32) -0.1658 ( 36) -0.1042 ( 42) 0.1081 ( 44) 0.1565 ( 56) -0.1249 ( 57) 0.1562 ( 58) -0.1745 ( 65) 0.1218 ( 67) -0.2464 ( 71) 0.1027 ( 75) -0.1033 ( 77) 0.2464 ( 78) 0.1746 ( 82) -0.1215 ( 83) -0.1030 ( 84) 0.1030 ( 85) -0.1492 ( 86) 0.1103 ( 88) 0.1397 ( 90) 0.1438 ( 92) -0.2406 ( 94) -0.1437 ( 95) 0.2402 ( 97) 0.1496 ( 100) -0.1400 ( 102) -0.1108 ( 103) CRD 53= 0.2099 ( 1) -0.1093 ( 2) -0.1372 ( 3) 0.1195 ( 9) 0.2101 ( 11) -0.1091 ( 14) -0.1372 ( 15) 0.2003 ( 18) 0.1972 ( 25) -0.1187 ( 28) -0.1189 ( 44) 0.1224 ( 51) 0.1223 ( 53) 0.1102 ( 55) 0.1106 ( 59) -0.1905 ( 60) -0.2121 ( 67) -0.2092 ( 69) -0.1147 ( 71) 0.1148 ( 78) 0.2090 ( 81) 0.2120 ( 83) -0.2240 ( 88) 0.2184 ( 91) -0.1217 ( 94) 0.1220 ( 97) 0.2243 ( 103) -0.2186 ( 105) CRD 54= -0.1134 ( 2) 0.1516 ( 3) -0.1102 ( 4) 0.1956 ( 5) -0.1216 ( 6) -0.1956 ( 8) 0.1216 ( 12) 0.1133 ( 14) -0.1519 ( 15) 0.1102 ( 16) -0.1365 ( 22) -0.1282 ( 29) 0.1366 ( 36) 0.1282 ( 45) 0.1370 ( 56) -0.1370 ( 58) 0.1114 ( 66) 0.1114 ( 68) 0.1690 ( 69) -0.1143 ( 74) -0.1144 ( 76) 0.1692 ( 81) -0.1950 ( 84) -0.1951 ( 85) 0.1684 ( 87) -0.1022 ( 89) 0.2267 ( 90) -0.1249 ( 91) -0.1191 ( 94) -0.1191 ( 97) 0.1081 ( 98) 0.1081 ( 99) 0.1684 ( 101) 0.2268 ( 102) -0.1022 ( 104) -0.1252 ( 105) CRD 55= -0.1278 ( 4) 0.1514 ( 10) -0.1268 ( 16) -0.2035 ( 17) 0.1111 ( 21) 0.1120 ( 26) -0.1069 ( 27) -0.1050 ( 41) 0.1117 ( 49) -0.1067 ( 50) 0.1296 ( 52) 0.1296 ( 54) -0.1105 ( 57) -0.2078 ( 66) -0.1351 ( 67) 0.2082 ( 68) -0.1828 ( 72) -0.1002 ( 77) 0.1834 ( 79) 0.1350 ( 83) -0.1520 ( 84) 0.1523 ( 85) -0.1266 ( 88) -0.2355 ( 89) -0.1327 ( 91) 0.1429 ( 92) 0.1273 ( 93) -0.1443 ( 95) -0.1285 ( 96) 0.1261 ( 103) 0.2349 ( 104) 0.1326 ( 105) 0.1079 ( 111) -0.1081 ( 112) CRD 56= 0.1124 ( 4) 0.1432 ( 5) 0.1302 ( 6) -0.1448 ( 7) -0.1434 ( 8) -0.1300 ( 12) 0.1440 ( 13) -0.1135 ( 16) -0.1022 ( 23) 0.1062 ( 24) -0.1426 ( 33) 0.1422 ( 43) 0.1021 ( 47) -0.1061 ( 48) -0.1088 ( 64) -0.1971 ( 65) -0.1082 ( 70) -0.1803 ( 73) 0.1631 ( 74) 0.1587 ( 75) 0.1635 ( 76) 0.1578 ( 77) -0.1795 ( 80) -0.1967 ( 82) -0.1813 ( 86) -0.1673 ( 87) 0.1467 ( 92) 0.1324 ( 93) 0.1452 ( 95) 0.1314 ( 96) 0.1663 ( 98) 0.1655 ( 99) -0.1812 ( 100) -0.1679 ( 101) CRD 57= -0.1024 ( 4) -0.1327 ( 6) -0.1649 ( 10) -0.1327 ( 12) -0.1024 ( 16) -0.1020 ( 31) 0.2149 ( 64) 0.1204 ( 65) -0.1594 ( 66) 0.1594 ( 68) -0.2149 ( 70) 0.1761 ( 72) 0.1163 ( 73) -0.1979 ( 74) -0.1214 ( 75) 0.1979 ( 76) 0.1214 ( 77) -0.1761 ( 79) -0.1162 ( 80) -0.1204 ( 82) 0.1587 ( 87) -0.1289 ( 89) -0.1222 ( 92) -0.1896 ( 93) 0.1222 ( 95) 0.1895 ( 96) -0.1587 ( 101) 0.1289 ( 104) THE DETERMINANT OF THE G MATRIX IS 10**( -13) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8895251 1.5290708 2 STRETCH 1 6 2.8882658 1.5284044 3 STRETCH 1 7 2.0727445 1.0968492 4 STRETCH 1 8 2.0762540 1.0987063 5 STRETCH 2 3 2.8922456 1.5305105 6 STRETCH 2 9 2.0789564 1.1001364 7 STRETCH 2 10 2.0745956 1.0978287 8 STRETCH 3 4 2.8922482 1.5305119 9 STRETCH 3 11 2.8830639 1.5256517 10 STRETCH 3 12 2.0812304 1.1013397 11 STRETCH 4 5 2.8895267 1.5290717 12 STRETCH 4 13 2.0789558 1.1001360 13 STRETCH 4 14 2.0745959 1.0978289 14 STRETCH 5 6 2.8882672 1.5284052 15 STRETCH 5 15 2.0727442 1.0968490 16 STRETCH 5 16 2.0762546 1.0987066 17 STRETCH 6 17 2.0764033 1.0987853 18 STRETCH 6 18 2.0726444 1.0967962 19 STRETCH 11 19 2.0693204 1.0950372 20 STRETCH 11 20 2.0693223 1.0950382 21 STRETCH 11 21 2.0706004 1.0957145 22 BEND 1 2 3 1.9558491 112.0618990 23 BEND 1 2 9 1.9074205 109.2871430 24 BEND 1 2 10 1.9255432 110.3254964 25 BEND 1 6 5 1.9371917 110.9929059 26 BEND 1 6 17 1.9048885 109.1420713 27 BEND 1 6 18 1.9265830 110.3850768 28 BEND 2 1 6 1.9400721 111.1579457 29 BEND 2 1 7 1.9240932 110.2424205 30 BEND 2 1 8 1.9053520 109.1686262 31 BEND 2 3 4 1.9231581 110.1888419 32 BEND 2 3 11 1.9449507 111.4374690 33 BEND 2 3 12 1.8788971 107.6528745 34 BEND 3 2 9 1.8958751 108.6256401 35 BEND 3 2 10 1.9164104 109.8022276 36 BEND 3 4 5 1.9558491 112.0618980 37 BEND 3 4 13 1.8958747 108.6256210 38 BEND 3 4 14 1.9164007 109.8016711 39 BEND 3 11 19 1.9412833 111.2273387 40 BEND 3 11 20 1.9412811 111.2272144 41 BEND 3 11 21 1.9268182 110.3985533 42 BEND 4 3 11 1.9449531 111.4376022 43 BEND 4 3 12 1.8788916 107.6525562 44 BEND 4 5 6 1.9400842 111.1586370 45 BEND 4 5 15 1.9240999 110.2428041 46 BEND 4 5 16 1.9053371 109.1677739 47 BEND 5 4 13 1.9074418 109.2883659 48 BEND 5 4 14 1.9255312 110.3248090 49 BEND 5 6 17 1.9048882 109.1420537 50 BEND 5 6 18 1.9265806 110.3849352 51 BEND 6 1 7 1.9260805 110.3562822 52 BEND 6 1 8 1.9055907 109.1823045 53 BEND 6 5 15 1.9260804 110.3562781 54 BEND 6 5 16 1.9055861 109.1820389 55 BEND 7 1 8 1.8607665 106.6140669 56 BEND 9 2 10 1.8599919 106.5696870 57 BEND 11 3 12 1.8902385 108.3026863 58 BEND 13 4 14 1.8599931 106.5697551 59 BEND 15 5 16 1.8607664 106.6140632 60 BEND 17 6 18 1.8619501 106.6818832 61 BEND 19 11 20 1.8860804 108.0644462 62 BEND 19 11 21 1.8831043 107.8939307 63 BEND 20 11 21 1.8831027 107.8938373 64 TORSION 1 2 3 4 0.9576627 54.8700315 65 TORSION 1 2 3 12 -1.0867169 -62.2642943 66 TORSION 1 6 5 4 -0.9661238 -55.3548172 67 TORSION 1 6 5 16 1.1368531 65.1368871 68 TORSION 2 1 6 5 0.9661341 55.3554070 69 TORSION 2 1 6 17 -1.1340112 -64.9740568 70 TORSION 2 3 4 5 -0.9576454 -54.8690397 71 TORSION 2 3 4 13 1.1514939 65.9757420 72 TORSION 2 3 11 20 1.0118114 57.9725201 73 TORSION 2 3 11 21 -1.0781007 -61.7706199 74 TORSION 3 2 1 6 -0.9718213 -55.6812584 75 TORSION 3 2 1 8 1.1313106 64.8193202 76 TORSION 3 4 5 6 0.9717931 55.6796460 77 TORSION 3 4 5 16 -1.1313308 -64.8204812 78 TORSION 4 3 2 9 -1.1514501 -65.9732329 79 TORSION 4 3 11 19 -1.0118604 -57.9753325 80 TORSION 4 3 11 21 1.0780551 61.7680056 81 TORSION 4 5 6 17 1.1340217 64.9746571 82 TORSION 5 4 3 12 1.0867377 62.2654837 83 TORSION 5 6 1 8 -1.1368568 -65.1370951 84 TORSION 6 1 2 9 1.1305998 64.7785987 85 TORSION 6 5 4 13 -1.1306420 -64.7810132 86 TORSION 7 1 2 9 -1.0109665 -57.9241149 87 TORSION 7 1 2 10 1.0286407 58.9367704 88 TORSION 7 1 6 17 1.0064088 57.6629766 89 TORSION 7 1 6 18 -1.0346760 -59.2825686 90 TORSION 8 1 2 10 -1.0098464 -57.8599374 91 TORSION 8 1 6 18 1.0050984 57.5878960 92 TORSION 9 2 3 11 1.0170389 58.2720383 93 TORSION 10 2 3 11 -1.0107062 -57.9091968 94 TORSION 10 2 3 12 1.0596104 60.7112062 95 TORSION 11 3 4 13 -1.0169938 -58.2694524 96 TORSION 11 3 4 14 1.0107472 57.9115461 97 TORSION 12 3 4 14 -1.0595673 -60.7087361 98 TORSION 12 3 11 19 1.0516516 60.2551990 99 TORSION 12 3 11 20 -1.0517061 -60.2583229 100 TORSION 13 4 5 15 1.0109372 57.9224372 101 TORSION 14 4 5 15 -1.0286771 -58.9388567 102 TORSION 14 4 5 16 1.0098050 57.8575657 103 TORSION 15 5 6 17 -1.0064151 -57.6633382 104 TORSION 15 5 6 18 1.0346681 59.2821147 105 TORSION 16 5 6 18 -1.0051035 -57.5881858 106 PLA.BEND 1 2 3 11 -0.0143102 -0.8199140 107 PLA.BEND 1 6 5 15 0.0327059 1.8739109 108 PLA.BEND 2 1 6 18 -0.0312441 -1.7901560 109 PLA.BEND 2 3 4 14 0.0353285 2.0241739 110 PLA.BEND 2 3 11 19 -0.0245951 -1.4091959 111 PLA.BEND 3 2 1 7 0.0261393 1.4976721 112 PLA.BEND 3 4 5 15 -0.0261535 -1.4984836 113 PLA.BEND 4 3 2 10 -0.0352913 -2.0220413 114 PLA.BEND 4 3 11 20 0.0245494 1.4065770 115 PLA.BEND 4 5 6 18 0.0312522 1.7906212 116 PLA.BEND 5 4 3 11 0.0143275 0.8209043 117 PLA.BEND 5 6 1 7 -0.0327120 -1.8742582 118 PLA.BEND 6 1 2 10 0.0266850 1.5289375 119 PLA.BEND 6 5 4 14 -0.0267308 -1.5315631 120 PLA.BEND 8 1 2 9 0.0870172 4.9857172 121 PLA.BEND 8 1 6 17 -0.0900973 -5.1621956 122 PLA.BEND 9 2 3 12 -0.0513939 -2.9446546 123 PLA.BEND 12 3 4 13 0.0517259 2.9636780 124 PLA.BEND 12 3 11 21 -0.0000242 -0.0013889 125 PLA.BEND 13 4 5 16 -0.0869859 -4.9839272 126 PLA.BEND 16 5 6 17 0.0900942 5.1620176 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 245 ..... DONE SETTING UP THE RUN ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 47.70%, TOTAL = 238.48% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3678 2 0.3683 3 0.3418 4 0.3406 5 0.3668 6 0.3396 7 0.3411 8 0.3668 9 0.3703 10 0.3388 11 0.3678 12 0.3396 13 0.3411 14 0.3683 15 0.3418 16 0.3406 17 0.3405 18 0.3418 19 0.3430 20 0.3430 21 0.3425 22 0.2485 23 0.2235 24 0.2237 25 0.2487 26 0.2237 27 0.2238 28 0.2487 29 0.2237 30 0.2236 31 0.2484 32 0.2488 33 0.2234 34 0.2234 35 0.2236 36 0.2485 37 0.2234 38 0.2236 39 0.2240 40 0.2240 41 0.2240 42 0.2488 43 0.2234 44 0.2487 45 0.2237 46 0.2236 47 0.2235 48 0.2237 49 0.2237 50 0.2238 51 0.2238 52 0.2237 53 0.2238 54 0.2237 55 0.2026 56 0.2025 57 0.2237 58 0.2025 59 0.2026 60 0.2026 61 0.2029 62 0.2029 63 0.2029 64 0.2500 65 0.2500 66 0.2500 67 0.2500 68 0.2500 69 0.2500 70 0.2500 71 0.2500 72 0.2500 73 0.2500 74 0.2500 75 0.2500 76 0.2500 77 0.2500 78 0.2500 79 0.2500 80 0.2500 81 0.2500 82 0.2500 83 0.2500 84 0.2500 85 0.2500 86 0.2500 87 0.2500 88 0.2500 89 0.2500 90 0.2500 91 0.2500 92 0.2500 93 0.2500 94 0.2500 95 0.2500 96 0.2500 97 0.2500 98 0.2500 99 0.2500 100 0.2500 101 0.2500 102 0.2500 103 0.2500 104 0.2500 105 0.2500 106 0.2500 107 0.2500 108 0.2500 109 0.2500 110 0.2500 111 0.2500 112 0.2500 113 0.2500 114 0.2500 115 0.2500 116 0.2500 117 0.2500 118 0.2500 119 0.2500 120 0.2500 121 0.2500 122 0.2500 123 0.2500 124 0.2500 125 0.2500 126 0.2500 TRANSFORMING HESSIAN TO SYMMETRY COORDINATES PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = T 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 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.2130863630 -1.2595458032 1.1760198990 C 6.0 0.1726419668 -1.2551631002 -0.3035922100 C 6.0 -0.3255992305 0.0000038919 -1.0238517949 C 6.0 0.1726496122 1.2551695662 -0.3035922880 C 6.0 -0.2130579519 1.2595438335 1.1760261419 C 6.0 0.2896253611 -0.0000088434 1.8809082999 H 1.0 0.1824978563 -2.1561384784 1.6686788046 H 1.0 -1.3071489776 -1.3098907087 1.2634721717 H 1.0 1.2681509430 -1.3004241447 -0.3936563965 H 1.0 -0.2197915692 -2.1508100227 -0.8026317105 C 6.0 0.0854587738 0.0000002768 -2.4930844197 H 1.0 -1.4257412629 0.0000106163 -0.9725040277 H 1.0 1.2681543376 1.3004478107 -0.3936953622 H 1.0 -0.2198168445 2.1508115170 -0.8026151146 H 1.0 0.1825413203 2.1561248920 1.6686937421 H 1.0 -1.3071200888 1.3099068852 1.2634781208 H 1.0 1.3884081134 -0.0000211400 1.8785469889 H 1.0 -0.0229597995 -0.0000064919 2.9322181253 H 1.0 -0.2954117896 0.8862535540 -3.0113499619 H 1.0 -0.2953773961 -0.8862783559 -3.0113340672 H 1.0 1.1773812935 0.0000197937 -2.5841642321 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8895251 1.5290708 2 STRETCH 1 6 2.8882658 1.5284044 3 STRETCH 1 7 2.0727445 1.0968492 4 STRETCH 1 8 2.0762540 1.0987063 5 STRETCH 2 3 2.8922456 1.5305105 6 STRETCH 2 9 2.0789564 1.1001364 7 STRETCH 2 10 2.0745956 1.0978287 8 STRETCH 3 4 2.8922482 1.5305119 9 STRETCH 3 11 2.8830639 1.5256517 10 STRETCH 3 12 2.0812304 1.1013397 11 STRETCH 4 5 2.8895267 1.5290717 12 STRETCH 4 13 2.0789558 1.1001360 13 STRETCH 4 14 2.0745959 1.0978289 14 STRETCH 5 6 2.8882672 1.5284052 15 STRETCH 5 15 2.0727442 1.0968490 16 STRETCH 5 16 2.0762546 1.0987066 17 STRETCH 6 17 2.0764033 1.0987853 18 STRETCH 6 18 2.0726444 1.0967962 19 STRETCH 11 19 2.0693204 1.0950372 20 STRETCH 11 20 2.0693223 1.0950382 21 STRETCH 11 21 2.0706004 1.0957145 22 BEND 1 2 3 1.9558491 112.0618990 23 BEND 1 2 9 1.9074205 109.2871430 24 BEND 1 2 10 1.9255432 110.3254964 25 BEND 1 6 5 1.9371917 110.9929059 26 BEND 1 6 17 1.9048885 109.1420713 27 BEND 1 6 18 1.9265830 110.3850768 28 BEND 2 1 6 1.9400721 111.1579457 29 BEND 2 1 7 1.9240932 110.2424205 30 BEND 2 1 8 1.9053520 109.1686262 31 BEND 2 3 4 1.9231581 110.1888419 32 BEND 2 3 11 1.9449507 111.4374690 33 BEND 2 3 12 1.8788971 107.6528745 34 BEND 3 2 9 1.8958751 108.6256401 35 BEND 3 2 10 1.9164104 109.8022276 36 BEND 3 4 5 1.9558491 112.0618980 37 BEND 3 4 13 1.8958747 108.6256210 38 BEND 3 4 14 1.9164007 109.8016711 39 BEND 3 11 19 1.9412833 111.2273387 40 BEND 3 11 20 1.9412811 111.2272144 41 BEND 3 11 21 1.9268182 110.3985533 42 BEND 4 3 11 1.9449531 111.4376022 43 BEND 4 3 12 1.8788916 107.6525562 44 BEND 4 5 6 1.9400842 111.1586370 45 BEND 4 5 15 1.9240999 110.2428041 46 BEND 4 5 16 1.9053371 109.1677739 47 BEND 5 4 13 1.9074418 109.2883659 48 BEND 5 4 14 1.9255312 110.3248090 49 BEND 5 6 17 1.9048882 109.1420537 50 BEND 5 6 18 1.9265806 110.3849352 51 BEND 6 1 7 1.9260805 110.3562822 52 BEND 6 1 8 1.9055907 109.1823045 53 BEND 6 5 15 1.9260804 110.3562781 54 BEND 6 5 16 1.9055861 109.1820389 55 BEND 7 1 8 1.8607665 106.6140669 56 BEND 9 2 10 1.8599919 106.5696870 57 BEND 11 3 12 1.8902385 108.3026863 58 BEND 13 4 14 1.8599931 106.5697551 59 BEND 15 5 16 1.8607664 106.6140632 60 BEND 17 6 18 1.8619501 106.6818832 61 BEND 19 11 20 1.8860804 108.0644462 62 BEND 19 11 21 1.8831043 107.8939307 63 BEND 20 11 21 1.8831027 107.8938373 64 TORSION 1 2 3 4 0.9576627 54.8700315 65 TORSION 1 2 3 12 -1.0867169 -62.2642943 66 TORSION 1 6 5 4 -0.9661238 -55.3548172 67 TORSION 1 6 5 16 1.1368531 65.1368871 68 TORSION 2 1 6 5 0.9661341 55.3554070 69 TORSION 2 1 6 17 -1.1340112 -64.9740568 70 TORSION 2 3 4 5 -0.9576454 -54.8690397 71 TORSION 2 3 4 13 1.1514939 65.9757420 72 TORSION 2 3 11 20 1.0118114 57.9725201 73 TORSION 2 3 11 21 -1.0781007 -61.7706199 74 TORSION 3 2 1 6 -0.9718213 -55.6812584 75 TORSION 3 2 1 8 1.1313106 64.8193202 76 TORSION 3 4 5 6 0.9717931 55.6796460 77 TORSION 3 4 5 16 -1.1313308 -64.8204812 78 TORSION 4 3 2 9 -1.1514501 -65.9732329 79 TORSION 4 3 11 19 -1.0118604 -57.9753325 80 TORSION 4 3 11 21 1.0780551 61.7680056 81 TORSION 4 5 6 17 1.1340217 64.9746571 82 TORSION 5 4 3 12 1.0867377 62.2654837 83 TORSION 5 6 1 8 -1.1368568 -65.1370951 84 TORSION 6 1 2 9 1.1305998 64.7785987 85 TORSION 6 5 4 13 -1.1306420 -64.7810132 86 TORSION 7 1 2 9 -1.0109665 -57.9241149 87 TORSION 7 1 2 10 1.0286407 58.9367704 88 TORSION 7 1 6 17 1.0064088 57.6629766 89 TORSION 7 1 6 18 -1.0346760 -59.2825686 90 TORSION 8 1 2 10 -1.0098464 -57.8599374 91 TORSION 8 1 6 18 1.0050984 57.5878960 92 TORSION 9 2 3 11 1.0170389 58.2720383 93 TORSION 10 2 3 11 -1.0107062 -57.9091968 94 TORSION 10 2 3 12 1.0596104 60.7112062 95 TORSION 11 3 4 13 -1.0169938 -58.2694524 96 TORSION 11 3 4 14 1.0107472 57.9115461 97 TORSION 12 3 4 14 -1.0595673 -60.7087361 98 TORSION 12 3 11 19 1.0516516 60.2551990 99 TORSION 12 3 11 20 -1.0517061 -60.2583229 100 TORSION 13 4 5 15 1.0109372 57.9224372 101 TORSION 14 4 5 15 -1.0286771 -58.9388567 102 TORSION 14 4 5 16 1.0098050 57.8575657 103 TORSION 15 5 6 17 -1.0064151 -57.6633382 104 TORSION 15 5 6 18 1.0346681 59.2821147 105 TORSION 16 5 6 18 -1.0051035 -57.5881858 106 PLA.BEND 1 2 3 11 -0.0143102 -0.8199140 107 PLA.BEND 1 6 5 15 0.0327059 1.8739109 108 PLA.BEND 2 1 6 18 -0.0312441 -1.7901560 109 PLA.BEND 2 3 4 14 0.0353285 2.0241739 110 PLA.BEND 2 3 11 19 -0.0245951 -1.4091959 111 PLA.BEND 3 2 1 7 0.0261393 1.4976721 112 PLA.BEND 3 4 5 15 -0.0261535 -1.4984836 113 PLA.BEND 4 3 2 10 -0.0352913 -2.0220413 114 PLA.BEND 4 3 11 20 0.0245494 1.4065770 115 PLA.BEND 4 5 6 18 0.0312522 1.7906212 116 PLA.BEND 5 4 3 11 0.0143275 0.8209043 117 PLA.BEND 5 6 1 7 -0.0327120 -1.8742582 118 PLA.BEND 6 1 2 10 0.0266850 1.5289375 119 PLA.BEND 6 5 4 14 -0.0267308 -1.5315631 120 PLA.BEND 8 1 2 9 0.0870172 4.9857172 121 PLA.BEND 8 1 6 17 -0.0900973 -5.1621956 122 PLA.BEND 9 2 3 12 -0.0513939 -2.9446546 123 PLA.BEND 12 3 4 13 0.0517259 2.9636780 124 PLA.BEND 12 3 11 21 -0.0000242 -0.0013889 125 PLA.BEND 13 4 5 16 -0.0869859 -4.9839272 126 PLA.BEND 16 5 6 17 0.0900942 5.1620176 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 120.98%, TOTAL = 186.68% ------------- 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 393911 WORDS. LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 6.00362277E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61407E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6308 - H 17 Y, SHELL 82, AO 220 0.6167 - H 18 Y, SHELL 86, AO 226 0.6086 - H 21 Z, SHELL 98, AO 245 0.6069 - H 12 Y, SHELL 62, AO 190 0.5925 - H 8 Z, SHELL 44, AO 150 0.5925 - H 16 Z, SHELL 78, AO 215 0.5921 - H 21 Y, SHELL 98, AO 244 0.5729 - H 9 Z, SHELL 48, AO 156 0.5729 - H 13 Z, SHELL 66, AO 197 0.5636 - H 9 Y, SHELL 48, AO 155 0.5636 - H 13 Y, SHELL 66, AO 196 0.5608 - H 8 Y, SHELL 44, AO 149 0.5608 - H 16 Y, SHELL 78, AO 214 0.5477 - H 17 Z, SHELL 82, AO 221 0.5342 - H 12 Z, SHELL 62, AO 191 0.4806 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4419 - H 20 X, SHELL 94, AO 237 0.4418 - H 19 X, SHELL 90, AO 231 0.4389 - C 3 XY, SHELL 18, AO 67 0.4332 - C 5 XZ, SHELL 30, AO 114 0.4332 - C 1 XZ, SHELL 6, AO 22 0.4317 - C 6 XY, SHELL 36, AO 136 0.4314 - C 2 XZ, SHELL 12, AO 45 0.4314 - C 4 XZ, SHELL 24, AO 91 0.4307 - H 7 X, SHELL 40, AO 142 0.4307 - H 15 X, SHELL 74, AO 207 0.4289 - H 10 X, SHELL 52, AO 160 0.4289 - H 14 X, SHELL 70, AO 201 0.4238 - C 11 Y, SHELL 54, AO 166 0.4232 - C 11 X, SHELL 54, AO 165 0.4195 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4119 - C 6 Z, SHELL 32, AO 120 0.4106 - C 5 Y, SHELL 26, AO 96 0.4106 - C 1 Y, SHELL 2, AO 4 0.4105 - C 4 Y, SHELL 20, AO 73 0.4105 - C 2 Y, SHELL 8, AO 27 0.4093 - C 6 XZ, SHELL 36, AO 137 0.4085 - C 1 Z, SHELL 2, AO 5 0.4085 - C 5 Z, SHELL 26, AO 97 0.4081 - C 6 Y, SHELL 32, AO 119 0.4074 - C 11 Z, SHELL 54, AO 167 0.4066 - C 3 Y, SHELL 14, AO 50 0.4063 - C 4 Z, SHELL 20, AO 74 0.4063 - C 2 Z, SHELL 8, AO 28 0.4041 - C 11 XZ, SHELL 58, AO 184 0.4003 - C 3 Z, SHELL 14, AO 51 0.3790 - C 2 XY, SHELL 12, AO 44 0.3789 - C 4 XY, SHELL 24, AO 90 0.3740 - C 1 XY, SHELL 6, AO 21 0.3740 - C 5 XY, SHELL 30, AO 113 0.3700 - H 7 Z, SHELL 40, AO 144 0.3700 - H 15 Z, SHELL 74, AO 209 0.3620 - H 14 Z, SHELL 70, AO 203 0.3620 - H 10 Z, SHELL 52, AO 162 0.3592 - H 20 Z, SHELL 94, AO 239 0.3592 - H 19 Z, SHELL 90, AO 233 0.3516 - C 11 XY, SHELL 58, AO 183 0.3500 - C 6 YZ, SHELL 36, AO 138 0.3366 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3131 - H 21 S, SHELL 95, AO 240 0.3117 - H 18 S, SHELL 83, AO 222 0.3117 - H 15 S, SHELL 71, AO 204 0.3117 - H 7 S, SHELL 37, AO 139 0.3100 - H 10 S, SHELL 49, AO 157 0.3100 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3029 - H 12 S, SHELL 59, AO 186 0.2963 - C 1 YZ, SHELL 6, AO 23 0.2963 - C 5 YZ, SHELL 30, AO 115 0.2924 - C 4 YZ, SHELL 24, AO 92 0.2924 - C 2 YZ, SHELL 12, AO 46 0.2572 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 19 Y, SHELL 90, AO 232 0.2008 - H 20 Y, SHELL 94, AO 238 0.1931 - H 14 Y, SHELL 70, AO 202 0.1931 - H 10 Y, SHELL 52, AO 161 0.1930 - H 15 Y, SHELL 74, AO 208 0.1930 - H 7 Y, SHELL 40, AO 143 0.1535 - H 18 Z, SHELL 86, AO 227 0.1481 - H 21 X, SHELL 98, AO 243 0.1476 - H 16 X, SHELL 78, AO 213 0.1476 - H 8 X, SHELL 44, AO 148 0.1475 - H 13 X, SHELL 66, AO 195 0.1475 - H 9 X, SHELL 48, AO 154 0.1462 - H 17 X, SHELL 82, AO 219 0.1455 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1251 - C 11 ZZ, SHELL 58, AO 182 0.1192 - C 6 YY, SHELL 36, AO 134 0.1188 - C 1 ZZ, SHELL 6, AO 20 0.1188 - C 5 ZZ, SHELL 30, AO 112 0.1171 - C 3 YY, SHELL 18, AO 65 0.1169 - C 4 ZZ, SHELL 24, AO 89 0.1169 - C 2 ZZ, SHELL 12, AO 43 0.1136 - C 3 ZZ, SHELL 18, AO 66 0.1113 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1019 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9852E-01 - C 6 ZZ, SHELL 36, AO 135 0.9832E-01 - C 4 XX, SHELL 24, AO 87 0.9832E-01 - C 2 XX, SHELL 12, AO 41 0.9779E-01 - C 6 XX, SHELL 36, AO 133 0.9313E-01 - C 3 Y, SHELL 15, AO 54 0.9310E-01 - C 6 Y, SHELL 33, AO 123 0.9256E-01 - C 3 XX, SHELL 18, AO 64 0.9154E-01 - C 11 S, SHELL 55, AO 168 0.8577E-01 - C 3 Z, SHELL 15, AO 55 0.8485E-01 - C 1 Z, SHELL 3, AO 9 0.8485E-01 - C 5 Z, SHELL 27, AO 101 0.8308E-01 - C 4 Z, SHELL 21, AO 78 0.8308E-01 - C 2 Z, SHELL 9, AO 32 0.7709E-01 - C 6 S, SHELL 33, AO 121 0.7627E-01 - C 1 S, SHELL 3, AO 6 0.7627E-01 - C 5 S, SHELL 27, AO 98 0.7551E-01 - C 4 S, SHELL 21, AO 75 0.7551E-01 - C 2 S, SHELL 9, AO 29 0.7419E-01 - C 11 Z, SHELL 55, AO 171 0.7246E-01 - C 3 S, SHELL 15, AO 52 0.7182E-01 - C 4 Y, SHELL 21, AO 77 0.7182E-01 - C 2 Y, SHELL 9, AO 31 0.7170E-01 - C 5 Y, SHELL 27, AO 100 0.7170E-01 - C 1 Y, SHELL 3, AO 8 0.6775E-01 - C 3 X, SHELL 15, AO 53 0.6631E-01 - C 6 Z, SHELL 33, AO 124 0.6578E-01 - C 6 X, SHELL 33, AO 122 0.6573E-01 - C 2 X, SHELL 9, AO 30 0.6573E-01 - C 4 X, SHELL 21, AO 76 0.6523E-01 - C 5 X, SHELL 27, AO 99 0.6523E-01 - C 1 X, SHELL 3, AO 7 0.6280E-01 - C 11 X, SHELL 55, AO 169 0.6160E-01 - C 11 Y, SHELL 55, AO 170 0.3505E-01 - C 11 X, SHELL 56, AO 173 0.3144E-01 - C 11 Y, SHELL 56, AO 174 0.2820E-01 - H 20 S, SHELL 92, AO 235 0.2820E-01 - H 19 S, SHELL 88, AO 229 0.2679E-01 - H 21 S, SHELL 96, AO 241 0.2334E-01 - H 15 S, SHELL 72, AO 205 0.2334E-01 - H 7 S, SHELL 38, AO 140 0.2327E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.1997E-01 - H 12 S, SHELL 60, AO 187 0.1924E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1607E-01 - C 5 X, SHELL 28, AO 103 0.1607E-01 - C 1 X, SHELL 4, AO 11 0.1533E-01 - C 11 Y, SHELL 57, AO 178 0.1510E-01 - C 6 Y, SHELL 34, AO 127 0.1424E-01 - C 2 X, SHELL 10, AO 34 0.1424E-01 - C 4 X, SHELL 22, AO 80 0.1346E-01 - C 1 Z, SHELL 4, AO 13 0.1346E-01 - C 5 Z, SHELL 28, AO 105 0.1298E-01 - C 1 Y, SHELL 4, AO 12 0.1298E-01 - C 5 Y, SHELL 28, AO 104 0.1288E-01 - C 11 X, SHELL 57, AO 177 0.1193E-01 - C 4 Z, SHELL 22, AO 82 0.1193E-01 - C 2 Z, SHELL 10, AO 36 0.1189E-01 - C 6 Z, SHELL 34, AO 128 0.1129E-01 - C 3 Y, SHELL 16, AO 58 0.1124E-01 - H 20 S, SHELL 93, AO 236 0.1124E-01 - H 19 S, SHELL 89, AO 230 0.1117E-01 - C 3 X, SHELL 16, AO 57 0.1115E-01 - C 4 Y, SHELL 22, AO 81 0.1115E-01 - C 2 Y, SHELL 10, AO 35 0.8406E-02 - H 18 S, SHELL 85, AO 224 0.8058E-02 - H 15 S, SHELL 73, AO 206 0.8058E-02 - H 7 S, SHELL 39, AO 141 0.7700E-02 - H 10 S, SHELL 51, AO 159 0.7700E-02 - H 14 S, SHELL 69, AO 200 0.7643E-02 - H 17 S, SHELL 81, AO 218 0.7071E-02 - C 3 Z, SHELL 16, AO 59 0.6955E-02 - H 21 S, SHELL 97, AO 242 0.6565E-02 - H 9 S, SHELL 47, AO 153 0.6565E-02 - H 13 S, SHELL 65, AO 194 0.6540E-02 - H 16 S, SHELL 77, AO 212 0.6539E-02 - H 8 S, SHELL 43, AO 147 0.6249E-02 - H 12 S, SHELL 61, AO 188 0.3792E-02 - C 11 S, SHELL 56, AO 172 0.3208E-02 - C 5 X, SHELL 29, AO 107 0.3208E-02 - C 1 X, SHELL 5, AO 15 0.2891E-02 - C 6 X, SHELL 35, AO 130 0.2543E-02 - C 4 X, SHELL 23, AO 84 0.2543E-02 - C 2 X, SHELL 11, AO 38 0.2200E-02 - C 6 S, SHELL 34, AO 125 0.2114E-02 - C 1 S, SHELL 4, AO 10 0.2114E-02 - C 5 S, SHELL 28, AO 102 0.2045E-02 - C 2 S, SHELL 10, AO 33 0.2045E-02 - C 4 S, SHELL 22, AO 79 0.1817E-02 - C 3 S, SHELL 16, AO 56 0.1557E-02 - C 6 Z, SHELL 35, AO 132 0.1519E-02 - C 3 X, SHELL 17, AO 61 0.1233E-02 - C 1 Y, SHELL 5, AO 16 0.1233E-02 - C 5 Y, SHELL 29, AO 108 0.1209E-02 - C 2 Y, SHELL 11, AO 39 0.1209E-02 - C 4 Y, SHELL 23, AO 85 0.9353E-03 - C 11 Z, SHELL 57, AO 179 0.9028E-03 - C 6 Y, SHELL 35, AO 131 0.6863E-03 - C 1 Z, SHELL 5, AO 17 0.6863E-03 - C 5 Z, SHELL 29, AO 109 0.5707E-03 - C 3 Y, SHELL 17, AO 62 0.5306E-03 - C 2 Z, SHELL 11, AO 40 0.5306E-03 - C 4 Z, SHELL 23, AO 86 0.2842E-03 - C 3 Z, SHELL 17, AO 63 0.5657E-04 - C 11 S, SHELL 57, AO 176 0.4369E-04 - C 6 S, SHELL 35, AO 129 0.3492E-04 - C 4 S, SHELL 23, AO 83 0.3492E-04 - C 2 S, SHELL 11, AO 37 0.3338E-04 - C 3 S, SHELL 17, AO 60 0.3287E-04 - C 5 S, SHELL 29, AO 106 0.3287E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 28 ORBITALS ARE OCCUPIED ( 7 CORE ORBITALS). 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A ...... END OF INITIAL ORBITAL SELECTION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.11 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 103.93%, TOTAL = 133.53% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 43689 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28615 INTEGRALS, CPU TIME= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 9 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 32 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 285 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 613 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1726 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 4394 II,JST,KST,LST = 9 1 1 1 NREC = 4 INTLOC = 2797 II,JST,KST,LST = 10 1 1 1 NREC = 8 INTLOC = 1562 II,JST,KST,LST = 11 1 1 1 NREC = 13 INTLOC = 1619 II,JST,KST,LST = 12 1 1 1 NREC = 20 INTLOC = 3879 II,JST,KST,LST = 13 1 1 1 NREC = 35 INTLOC = 684 II,JST,KST,LST = 14 1 1 1 NREC = 38 INTLOC = 1920 II,JST,KST,LST = 15 1 1 1 NREC = 52 INTLOC = 1729 II,JST,KST,LST = 16 1 1 1 NREC = 72 INTLOC = 92 II,JST,KST,LST = 17 1 1 1 NREC = 97 INTLOC = 2068 II,JST,KST,LST = 18 1 1 1 NREC = 127 INTLOC = 3429 II,JST,KST,LST = 19 1 1 1 NREC = 182 INTLOC = 2998 II,JST,KST,LST = 20 1 1 1 NREC = 190 INTLOC = 4322 II,JST,KST,LST = 21 1 1 1 NREC = 232 INTLOC = 1049 II,JST,KST,LST = 22 1 1 1 NREC = 287 INTLOC = 286 II,JST,KST,LST = 23 1 1 1 NREC = 353 INTLOC = 2866 II,JST,KST,LST = 24 1 1 1 NREC = 426 INTLOC = 4441 II,JST,KST,LST = 25 1 1 1 NREC = 550 INTLOC = 1674 II,JST,KST,LST = 26 1 1 1 NREC = 570 INTLOC = 436 II,JST,KST,LST = 27 1 1 1 NREC = 658 INTLOC = 2956 II,JST,KST,LST = 28 1 1 1 NREC = 779 INTLOC = 2416 II,JST,KST,LST = 29 1 1 1 NREC = 917 INTLOC = 179 II,JST,KST,LST = 30 1 1 1 NREC = 1078 INTLOC = 2884 II,JST,KST,LST = 31 1 1 1 NREC = 1333 INTLOC = 4973 II,JST,KST,LST = 32 1 1 1 NREC = 1375 INTLOC = 2958 II,JST,KST,LST = 33 1 1 1 NREC = 1551 INTLOC = 2109 II,JST,KST,LST = 34 1 1 1 NREC = 1779 INTLOC = 2170 II,JST,KST,LST = 35 1 1 1 NREC = 2040 INTLOC = 4928 II,JST,KST,LST = 36 1 1 1 NREC = 2325 INTLOC = 1781 II,JST,KST,LST = 37 1 1 1 NREC = 2780 INTLOC = 4915 II,JST,KST,LST = 38 1 1 1 NREC = 2841 INTLOC = 1185 II,JST,KST,LST = 39 1 1 1 NREC = 2926 INTLOC = 2123 II,JST,KST,LST = 40 1 1 1 NREC = 3016 INTLOC = 3782 II,JST,KST,LST = 41 1 1 1 NREC = 3241 INTLOC = 402 II,JST,KST,LST = 42 1 1 1 NREC = 3323 INTLOC = 4975 II,JST,KST,LST = 43 1 1 1 NREC = 3423 INTLOC = 1868 II,JST,KST,LST = 44 1 1 1 NREC = 3524 INTLOC = 4899 II,JST,KST,LST = 45 1 1 1 NREC = 3815 INTLOC = 1857 II,JST,KST,LST = 46 1 1 1 NREC = 3906 INTLOC = 848 II,JST,KST,LST = 47 1 1 1 NREC = 4015 INTLOC = 152 II,JST,KST,LST = 48 1 1 1 NREC = 4132 INTLOC = 3692 II,JST,KST,LST = 49 1 1 1 NREC = 4458 INTLOC = 3058 II,JST,KST,LST = 50 1 1 1 NREC = 4550 INTLOC = 1128 II,JST,KST,LST = 51 1 1 1 NREC = 4668 INTLOC = 1871 II,JST,KST,LST = 52 1 1 1 NREC = 4797 INTLOC = 4105 II,JST,KST,LST = 53 1 1 1 NREC = 5123 INTLOC = 3244 II,JST,KST,LST = 54 1 1 1 NREC = 5194 INTLOC = 1551 II,JST,KST,LST = 55 1 1 1 NREC = 5504 INTLOC = 4650 II,JST,KST,LST = 56 1 1 1 NREC = 5961 INTLOC = 199 II,JST,KST,LST = 57 1 1 1 NREC = 6598 INTLOC = 2899 II,JST,KST,LST = 58 1 1 1 NREC = 7271 INTLOC = 4453 II,JST,KST,LST = 59 1 1 1 NREC = 8130 INTLOC = 4695 II,JST,KST,LST = 60 1 1 1 NREC = 8288 INTLOC = 4265 II,JST,KST,LST = 61 1 1 1 NREC = 8485 INTLOC = 2058 II,JST,KST,LST = 62 1 1 1 NREC = 8694 INTLOC = 2479 II,JST,KST,LST = 63 1 1 1 NREC = 9273 INTLOC = 4546 II,JST,KST,LST = 64 1 1 1 NREC = 9444 INTLOC = 311 II,JST,KST,LST = 65 1 1 1 NREC = 9660 INTLOC = 1373 II,JST,KST,LST = 66 1 1 1 NREC = 9889 INTLOC = 4059 II,JST,KST,LST = 67 1 1 1 NREC = 10468 INTLOC = 2453 II,JST,KST,LST = 68 1 1 1 NREC = 10630 INTLOC = 3315 II,JST,KST,LST = 69 1 1 1 NREC = 10843 INTLOC = 1016 II,JST,KST,LST = 70 1 1 1 NREC = 11089 INTLOC = 1396 II,JST,KST,LST = 71 1 1 1 NREC = 11666 INTLOC = 4174 II,JST,KST,LST = 72 1 1 1 NREC = 11822 INTLOC = 2131 II,JST,KST,LST = 73 1 1 1 NREC = 12046 INTLOC = 3198 II,JST,KST,LST = 74 1 1 1 NREC = 12312 INTLOC = 4528 II,JST,KST,LST = 75 1 1 1 NREC = 12863 INTLOC = 4767 II,JST,KST,LST = 76 1 1 1 NREC = 13064 INTLOC = 850 II,JST,KST,LST = 77 1 1 1 NREC = 13336 INTLOC = 2069 II,JST,KST,LST = 78 1 1 1 NREC = 13621 INTLOC = 873 II,JST,KST,LST = 79 1 1 1 NREC = 14330 INTLOC = 2677 II,JST,KST,LST = 80 1 1 1 NREC = 14549 INTLOC = 4532 II,JST,KST,LST = 81 1 1 1 NREC = 14836 INTLOC = 1968 II,JST,KST,LST = 82 1 1 1 NREC = 15150 INTLOC = 3961 II,JST,KST,LST = 83 1 1 1 NREC = 15924 INTLOC = 2941 II,JST,KST,LST = 84 1 1 1 NREC = 16125 INTLOC = 1535 II,JST,KST,LST = 85 1 1 1 NREC = 16400 INTLOC = 3792 II,JST,KST,LST = 86 1 1 1 NREC = 16733 INTLOC = 166 II,JST,KST,LST = 87 1 1 1 NREC = 17433 INTLOC = 1514 II,JST,KST,LST = 88 1 1 1 NREC = 17614 INTLOC = 2260 II,JST,KST,LST = 89 1 1 1 NREC = 17872 INTLOC = 1387 II,JST,KST,LST = 90 1 1 1 NREC = 18225 INTLOC = 4994 II,JST,KST,LST = 91 1 1 1 NREC = 18864 INTLOC = 272 II,JST,KST,LST = 92 1 1 1 NREC = 19061 INTLOC = 3503 II,JST,KST,LST = 93 1 1 1 NREC = 19338 INTLOC = 3020 II,JST,KST,LST = 94 1 1 1 NREC = 19709 INTLOC = 2792 II,JST,KST,LST = 95 1 1 1 NREC = 20405 INTLOC = 2375 II,JST,KST,LST = 96 1 1 1 NREC = 20631 INTLOC = 4918 II,JST,KST,LST = 97 1 1 1 NREC = 20951 INTLOC = 2810 II,JST,KST,LST = 98 1 1 1 NREC = 21359 INTLOC = 1191 SCHWARZ INEQUALITY TEST SKIPPED 2914366 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332397875 66507 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.17 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 10.54 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 96.53%, TOTAL = 97.10% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 329.1051056237 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=T SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-06 SOSCF WILL OPTIMIZE 6076 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 455606 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -272.535793477 -272.535793477 7.848914846 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -273.257345087 -0.721551610 0.584988340 0.019568385 0.000000000 1.000000000 3 2 0 -273.297859358 -0.040514272 0.045862786 0.012340200 0.000000000 1.000000000 4 3 0 -273.308727661 -0.010868302 0.041879800 0.001448859 0.000000000 1.000000000 5 4 0 -273.309070971 -0.000343310 0.036011958 0.000509058 0.000000000 1.000000000 6 5 0 -273.309094426 -0.000023455 0.011383099 0.000138583 0.000000000 1.000000000 7 6 0 -273.309096539 -0.000002112 0.002373169 0.000034400 0.000000000 1.000000000 8 7 0 -273.309096650 -0.000000111 0.000181693 0.000006077 0.000000000 1.000000000 9 8 0 -273.309096657 -0.000000007 0.000269111 0.000002908 0.000000000 1.000000000 10 9 0 -273.309096658 -0.000000001 0.000067199 0.000000552 0.000000000 1.000000000 11 10 0 -273.309096658 0.000000000 0.000011613 0.000000117 0.000000000 1.000000000 12 11 0 -273.309096658 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...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.10 , TOTAL = 35.5 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 25.85 , TOTAL = 36.5 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 97.10%, TOTAL = 97.10% Smallest alpha-alpha delta epsilon is: 0.49040041 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ # CORE ORBITALS = 7 # OCCUPIED ORBITALS = 21 # BASIS FUNCTIONS = 245 FIRST MP2 ENERGY/GRADIENT TEI HALF-TRANSFORMATION # OF WORDS AVAILABLE = 249999874 # OF WORDS USED = 4106276 THRESHOLD FOR KEEPING HALF-TRANSFORMED 2E-INTEGRALS = 1.000E-09 OPENING FILE DASORT WITH 1483 LOGICAL RECORDS OF 49152 WORDS DASORT WILL CONTAIN A MAXIMUM OF 1138944 PHYSICAL RECORDS EACH PHYSICAL RECORD WILL CONTAIN 64 WORDS 1275 HALF-TRANSFORMED INTEGRAL RECORDS WERE WRITTEN TO UNIT 20. DONE WITH FIRST MP2 GRADIENT TEI HALF-TRANFORMATION TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.40 , TOTAL = 55.9 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 20.58 , TOTAL = 57.1 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 99.17%, TOTAL = 97.85% SECOND MP2 ENERGY/GRADIENT TEI HALF-TRANSFORMATION # OF WORDS AVAILABLE = 249999874 # OF WORDS USED TOTALLY = 4485792 # OF WORDS USED FOR MP2 = 1324155 # OF WORDS USED FOR DM2 = 3161637 THRESHOLD FOR KEEPING HALF-TRANSFORMED DM2 ELEMENTS = 1.000E-09 OPENING FILE DAFL30 WITH 1383 LOGICAL RECORDS OF 65536 WORDS DAFL30 WILL CONTAIN A MAXIMUM OF 1416192 PHYSICAL RECORDS EACH PHYSICAL RECORD WILL CONTAIN 64 WORDS 1316 HALF-TRANSFORMED DM2 RECORDS WERE WRITTEN TO UNIT 30. DONE WITH SECOND MP2 GRADIENT TEI HALF-TRANFORMATION TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 5.74 , TOTAL = 61.6 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 5.97 , TOTAL = 63.1 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 96.15%, TOTAL = 97.69% RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090966580 E(1)= 0.0 E(2)= -1.0705330231 E(MP2)= -274.3796296811 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.11 , TOTAL = 61.7 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 63.4 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 36.92%, TOTAL = 97.40% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1020.3879415244 TWO ELECTRON ENERGY = 417.9737392427 NUCLEAR REPULSION ENERGY = 329.1051056237 ------------------ TOTAL ENERGY = -273.3090966580 ELECTRON-ELECTRON POTENTIAL ENERGY = 417.9737392427 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1293.3931777094 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 329.1051056237 ------------------ TOTAL POTENTIAL ENERGY = -546.3143328430 TOTAL KINETIC ENERGY = 273.0052361850 VIRIAL RATIO (V/T) = 2.0011130207 --------------------------------------- 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 -0.000014 0.629925 0.956686 0.319630 0.044745 2 0.004008 0.017567 0.043449 0.039058 0.981057 3 1.990004 0.000142 0.000035 0.000328 0.000015 4 0.004008 0.017564 0.043360 0.038942 0.931754 5 -0.000014 0.630659 0.956205 0.319557 0.042212 6 0.000040 0.703905 0.000041 1.282304 0.000006 7 0.000000 0.000042 0.000061 0.000018 0.000002 8 0.000001 0.000036 0.000045 0.000012 0.000001 9 0.000003 0.000004 0.000004 0.000001 0.000045 10 0.000000 0.000002 0.000003 0.000004 0.000062 11 0.001830 -0.000026 -0.000003 -0.000026 -0.000005 12 0.000130 0.000003 0.000000 0.000000 0.000000 13 0.000003 0.000004 0.000004 0.000001 0.000043 14 0.000000 0.000002 0.000003 0.000004 0.000059 15 0.000000 0.000042 0.000061 0.000018 0.000002 16 0.000001 0.000036 0.000045 0.000012 0.000001 17 0.000000 0.000044 0.000000 0.000060 0.000000 18 0.000000 0.000051 0.000000 0.000077 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.049009 -0.000029 0.250698 0.226503 0.421626 2 0.914691 0.000050 0.393110 0.076313 0.336343 3 0.006995 0.001321 0.109562 0.160925 0.091820 4 0.964203 0.000049 0.390276 0.075969 0.337210 5 0.051363 -0.000029 0.250170 0.225563 0.421302 6 0.013431 0.000002 0.224579 0.394719 0.060224 7 0.000003 0.000000 0.015328 0.016595 0.044939 8 0.000003 0.000000 0.020356 0.015787 0.035334 9 0.000052 0.000001 0.027833 0.002651 0.037630 10 0.000059 0.000001 0.020038 0.003656 0.048254 11 0.000056 1.998300 0.114656 0.547261 -0.001810 12 0.000006 0.000002 0.040920 0.035635 0.000124 13 0.000055 0.000001 0.027895 0.002668 0.037661 14 0.000062 0.000001 0.020116 0.003675 0.048300 15 0.000003 0.000000 0.015369 0.016622 0.044953 16 0.000003 0.000000 0.020386 0.015811 0.035363 17 0.000001 0.000000 0.018196 0.040434 0.000121 18 0.000001 0.000000 0.014371 0.042649 0.000130 19 0.000001 0.000114 0.007601 0.031284 0.000237 20 0.000001 0.000114 0.007623 0.031336 0.000236 21 0.000003 0.000102 0.010915 0.033946 0.000005 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.067432 0.299297 0.211606 0.152423 0.150745 2 0.153819 0.294730 0.108636 0.220097 0.260995 3 0.049866 0.128259 0.300218 0.307344 0.173717 4 0.153962 0.295027 0.109023 0.220042 0.260892 5 0.067409 0.299177 0.211553 0.152220 0.150409 6 0.252920 0.117095 0.291955 0.156646 0.355660 7 0.000649 0.076027 0.046447 0.010490 0.047285 8 0.000169 0.062334 0.038099 0.081887 -0.001078 9 0.023544 0.058325 0.003331 0.110248 0.001174 10 0.024336 0.075528 0.009304 0.023717 0.135058 11 0.771175 0.015618 0.195334 0.059200 0.092315 12 0.001011 0.000283 0.079291 0.156384 0.027242 13 0.023511 0.058321 0.003316 0.110322 0.001173 14 0.024303 0.075531 0.009263 0.023752 0.135069 15 0.000648 0.076025 0.046391 0.010477 0.047310 16 0.000168 0.062337 0.038063 0.081819 -0.001072 17 0.034235 0.000294 0.086195 0.078691 0.008992 18 0.052293 0.000340 0.081922 0.014578 0.113587 19 0.103612 0.002698 0.042731 0.002274 0.000100 20 0.103699 0.002705 0.042725 0.002280 0.000099 21 0.091240 0.000049 0.044598 0.025108 0.040324 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.168544 0.241446 0.297487 0.172275 0.037805 2 0.098647 0.274905 0.119719 0.118298 0.136209 3 0.295478 0.151536 0.131074 0.086139 0.090448 4 0.098741 0.275683 0.119257 0.118375 0.136505 5 0.168959 0.241464 0.297363 0.171820 0.037559 6 0.308633 0.039520 0.162776 0.139374 0.174725 7 0.000492 0.017802 0.195628 0.029193 0.000709 8 0.050087 0.115622 0.014028 0.018137 0.000298 9 0.014777 0.123811 0.005491 0.007225 0.075818 10 0.001167 0.025433 0.083499 0.005883 0.010273 11 0.260513 0.120893 0.133677 0.608914 0.628833 12 0.088789 0.000597 -0.000679 0.000148 0.002042 13 0.014830 0.123824 0.005432 0.007264 0.075887 14 0.001160 0.025503 0.083487 0.005886 0.010246 15 0.000485 0.017862 0.195548 0.029226 0.000708 16 0.050002 0.115723 0.013972 0.018105 0.000300 17 0.112758 0.000217 0.026566 0.000575 0.093713 18 0.094644 0.000097 0.052988 0.000521 0.000555 19 0.055639 0.043853 0.031060 0.230017 0.047222 20 0.055574 0.043895 0.031127 0.230302 0.047250 21 0.060081 0.000313 0.000501 0.002324 0.392898 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.341266 0.078230 0.295443 0.242406 0.166145 2 0.312411 0.128842 0.246455 0.259882 0.027507 3 0.048685 0.346024 0.092658 0.063411 0.260534 4 0.312043 0.128811 0.246401 0.259783 0.027793 5 0.341763 0.078442 0.295176 0.242691 0.166227 6 0.042437 0.394955 0.181440 0.110386 0.359419 7 0.145450 0.021046 0.006340 0.005237 0.008265 8 0.001417 0.001247 0.024168 0.167084 0.107937 9 0.001699 0.004147 0.013595 0.178924 0.009220 10 0.150433 0.058265 0.008113 0.021428 0.000668 11 0.001387 0.330225 0.267794 0.038609 0.145287 12 0.000216 0.005955 0.000331 0.000337 0.184611 13 0.001678 0.004147 0.013602 0.178856 0.009145 14 0.150340 0.058311 0.008111 0.021432 0.000638 15 0.145418 0.021022 0.006339 0.005234 0.008265 16 0.001396 0.001246 0.024183 0.166892 0.108017 17 0.000216 0.011461 0.000684 0.000521 0.256900 18 0.000128 0.220899 0.000944 0.000445 0.007141 19 0.000803 0.052650 0.133589 0.018051 0.016251 20 0.000805 0.052632 0.133703 0.018099 0.016255 21 0.000014 0.001441 0.000932 0.000290 0.113772 26 27 28 2.000000 2.000000 2.000000 1 0.126194 0.233498 0.201838 2 0.127007 0.251917 0.247111 3 0.376502 0.255945 0.308700 4 0.132663 0.252437 0.246147 5 0.124273 0.233435 0.201934 6 0.081155 0.192161 0.212798 7 0.010473 0.043477 0.124188 8 0.105055 0.001059 0.000887 9 0.160613 0.001770 0.000967 10 0.009768 0.038417 0.119285 11 0.059679 0.209071 0.035119 12 0.244354 0.001825 0.001329 13 0.160439 0.001768 0.000971 14 0.009746 0.038335 0.119328 15 0.010476 0.043498 0.124112 16 0.105075 0.001057 0.000883 17 0.093184 0.000384 0.000937 18 0.019648 0.148276 0.001055 19 0.000332 0.025886 0.026130 20 0.000324 0.025875 0.026146 21 0.043039 -0.000090 0.000136 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.10338 1.04640 2 C 1 S 0.89029 0.91079 3 C 1 X 0.19653 0.19324 4 C 1 Y 0.19642 0.19433 5 C 1 Z 0.19424 0.19378 6 C 1 S 0.70767 0.37502 7 C 1 X 0.51313 0.47698 8 C 1 Y 0.51778 0.48311 9 C 1 Z 0.52417 0.49083 10 C 1 S 0.47912 0.20849 11 C 1 X 0.31998 0.33002 12 C 1 Y 0.27721 0.29246 13 C 1 Z 0.21321 0.26980 14 C 1 S 0.18980 0.06105 15 C 1 X -0.01520 0.04366 16 C 1 Y -0.00200 0.05436 17 C 1 Z -0.00342 0.05153 18 C 1 XX 0.01413 0.14834 19 C 1 YY 0.01508 0.15048 20 C 1 ZZ 0.01747 0.15450 21 C 1 XY 0.00846 0.01435 22 C 1 XZ 0.00856 0.01556 23 C 1 YZ 0.01685 0.03106 24 C 2 S 1.10339 1.04645 25 C 2 S 0.89025 0.91078 26 C 2 X 0.19566 0.19238 27 C 2 Y 0.19619 0.19425 28 C 2 Z 0.19547 0.19506 29 C 2 S 0.70833 0.37672 30 C 2 X 0.51141 0.47612 31 C 2 Y 0.51649 0.48393 32 C 2 Z 0.52394 0.49162 33 C 2 S 0.47749 0.20633 34 C 2 X 0.32061 0.33051 35 C 2 Y 0.27458 0.29096 36 C 2 Z 0.21986 0.26384 37 C 2 S 0.03031 0.06153 38 C 2 X -0.01954 0.04402 39 C 2 Y 0.02738 0.05541 40 C 2 Z -0.05938 0.05958 41 C 2 XX 0.01404 0.14836 42 C 2 YY 0.01457 0.15056 43 C 2 ZZ 0.01788 0.15592 44 C 2 XY 0.00819 0.01409 45 C 2 XZ 0.00858 0.01562 46 C 2 YZ 0.01713 0.03170 47 C 3 S 1.10340 1.04642 48 C 3 S 0.89033 0.91069 49 C 3 X 0.19509 0.19289 50 C 3 Y 0.19396 0.19466 51 C 3 Z 0.19292 0.19324 52 C 3 S 0.70684 0.37796 53 C 3 X 0.51094 0.47990 54 C 3 Y 0.52838 0.49538 55 C 3 Z 0.52048 0.49193 56 C 3 S 0.48876 0.19808 57 C 3 X 0.33619 0.31733 58 C 3 Y 0.20985 0.26035 59 C 3 Z 0.24138 0.25460 60 C 3 S -0.24631 0.06443 61 C 3 X 0.00075 0.04492 62 C 3 Y 0.00884 0.05857 63 C 3 Z -0.15212 0.06292 64 C 3 XX 0.01613 0.14997 65 C 3 YY 0.01944 0.15539 66 C 3 ZZ 0.02237 0.16050 67 C 3 XY 0.01038 0.01785 68 C 3 XZ 0.00983 0.01712 69 C 3 YZ 0.01984 0.03404 70 C 4 S 1.10339 1.04645 71 C 4 S 0.89025 0.91078 72 C 4 X 0.19565 0.19238 73 C 4 Y 0.19620 0.19425 74 C 4 Z 0.19547 0.19506 75 C 4 S 0.70830 0.37672 76 C 4 X 0.51141 0.47612 77 C 4 Y 0.51647 0.48394 78 C 4 Z 0.52394 0.49162 79 C 4 S 0.47766 0.20633 80 C 4 X 0.32061 0.33052 81 C 4 Y 0.27488 0.29096 82 C 4 Z 0.21988 0.26384 83 C 4 S 0.03368 0.06153 84 C 4 X -0.01922 0.04402 85 C 4 Y 0.02832 0.05542 86 C 4 Z -0.06037 0.05957 87 C 4 XX 0.01403 0.14836 88 C 4 YY 0.01457 0.15056 89 C 4 ZZ 0.01787 0.15592 90 C 4 XY 0.00819 0.01410 91 C 4 XZ 0.00858 0.01562 92 C 4 YZ 0.01714 0.03170 93 C 5 S 1.10338 1.04640 94 C 5 S 0.89029 0.91079 95 C 5 X 0.19653 0.19323 96 C 5 Y 0.19642 0.19433 97 C 5 Z 0.19424 0.19378 98 C 5 S 0.70768 0.37502 99 C 5 X 0.51312 0.47699 100 C 5 Y 0.51778 0.48311 101 C 5 Z 0.52417 0.49082 102 C 5 S 0.47911 0.20849 103 C 5 X 0.32004 0.33001 104 C 5 Y 0.27713 0.29246 105 C 5 Z 0.21318 0.26980 106 C 5 S 0.18861 0.06105 107 C 5 X -0.01582 0.04366 108 C 5 Y -0.00319 0.05435 109 C 5 Z -0.00435 0.05153 110 C 5 XX 0.01413 0.14834 111 C 5 YY 0.01508 0.15048 112 C 5 ZZ 0.01747 0.15450 113 C 5 XY 0.00846 0.01435 114 C 5 XZ 0.00856 0.01556 115 C 5 YZ 0.01685 0.03106 116 C 6 S 1.10338 1.04641 117 C 6 S 0.89029 0.91078 118 C 6 X 0.19610 0.19290 119 C 6 Y 0.19385 0.19369 120 C 6 Z 0.19733 0.19453 121 C 6 S 0.70722 0.37476 122 C 6 X 0.51291 0.47717 123 C 6 Y 0.52812 0.49251 124 C 6 Z 0.51403 0.48002 125 C 6 S 0.48419 0.20879 126 C 6 X 0.31280 0.32741 127 C 6 Y 0.19059 0.26109 128 C 6 Z 0.31024 0.30499 129 C 6 S 0.08706 0.06094 130 C 6 X -0.02298 0.04344 131 C 6 Y -0.03384 0.05086 132 C 6 Z 0.00154 0.05490 133 C 6 XX 0.01485 0.14963 134 C 6 YY 0.01879 0.15663 135 C 6 ZZ 0.01623 0.15360 136 C 6 XY 0.01009 0.01764 137 C 6 XZ 0.00600 0.01004 138 C 6 YZ 0.01452 0.02410 139 H 7 S 0.26764 0.27265 140 H 7 S 0.52234 0.43086 141 H 7 S 0.05276 0.14524 142 H 7 X 0.00553 0.01466 143 H 7 Y 0.01177 0.02407 144 H 7 Z 0.00615 0.01658 145 H 8 S 0.26734 0.27511 146 H 8 S 0.52443 0.42814 147 H 8 S 0.04554 0.14162 148 H 8 X 0.01561 0.02967 149 H 8 Y 0.00347 0.01299 150 H 8 Z 0.00363 0.01344 151 H 9 S 0.26706 0.27445 152 H 9 S 0.52262 0.42564 153 H 9 S 0.05092 0.13914 154 H 9 X 0.01546 0.02974 155 H 9 Y 0.00347 0.01299 156 H 9 Z 0.00336 0.01330 157 H 10 S 0.26764 0.27234 158 H 10 S 0.52128 0.42871 159 H 10 S 0.06061 0.14288 160 H 10 X 0.00542 0.01459 161 H 10 Y 0.01172 0.02412 162 H 10 Z 0.00598 0.01655 163 C 11 S 1.10336 1.04638 164 C 11 S 0.89023 0.91080 165 C 11 X 0.19782 0.19331 166 C 11 Y 0.19892 0.19427 167 C 11 Z 0.19599 0.19395 168 C 11 S 0.70709 0.37374 169 C 11 X 0.51291 0.47512 170 C 11 Y 0.51312 0.47514 171 C 11 Z 0.51863 0.48685 172 C 11 S 0.48532 0.22239 173 C 11 X 0.32111 0.34305 174 C 11 Y 0.33652 0.34248 175 C 11 Z 0.21766 0.27848 176 C 11 S 0.35443 0.06001 177 C 11 X 0.01360 0.04658 178 C 11 Y 0.01649 0.05700 179 C 11 Z -0.00926 0.04947 180 C 11 XX 0.01077 0.14804 181 C 11 YY 0.00694 0.14178 182 C 11 ZZ 0.01307 0.15165 183 C 11 XY 0.00590 0.00984 184 C 11 XZ 0.00770 0.01432 185 C 11 YZ 0.01558 0.03029 186 H 12 S 0.26882 0.27765 187 H 12 S 0.52380 0.42822 188 H 12 S 0.05662 0.13544 189 H 12 X 0.01545 0.02961 190 H 12 Y 0.00336 0.01408 191 H 12 Z 0.00283 0.01358 192 H 13 S 0.26706 0.27445 193 H 13 S 0.52267 0.42564 194 H 13 S 0.05079 0.13914 195 H 13 X 0.01546 0.02974 196 H 13 Y 0.00347 0.01299 197 H 13 Z 0.00337 0.01330 198 H 14 S 0.26764 0.27234 199 H 14 S 0.52126 0.42872 200 H 14 S 0.06063 0.14288 201 H 14 X 0.00542 0.01459 202 H 14 Y 0.01172 0.02412 203 H 14 Z 0.00598 0.01656 204 H 15 S 0.26764 0.27265 205 H 15 S 0.52235 0.43085 206 H 15 S 0.05267 0.14524 207 H 15 X 0.00553 0.01466 208 H 15 Y 0.01177 0.02407 209 H 15 Z 0.00615 0.01658 210 H 16 S 0.26734 0.27511 211 H 16 S 0.52445 0.42814 212 H 16 S 0.04533 0.14162 213 H 16 X 0.01561 0.02967 214 H 16 Y 0.00347 0.01299 215 H 16 Z 0.00363 0.01344 216 H 17 S 0.26733 0.27516 217 H 17 S 0.52440 0.42850 218 H 17 S 0.05104 0.14179 219 H 17 X 0.01565 0.02982 220 H 17 Y 0.00357 0.01362 221 H 17 Z 0.00340 0.01270 222 H 18 S 0.26773 0.27424 223 H 18 S 0.52111 0.43243 224 H 18 S 0.05508 0.14538 225 H 18 X 0.00493 0.01401 226 H 18 Y 0.00366 0.01377 227 H 18 Z 0.01483 0.02825 228 H 19 S 0.26562 0.26967 229 H 19 S 0.52415 0.42799 230 H 19 S 0.05823 0.15110 231 H 19 X 0.00557 0.01432 232 H 19 Y 0.01201 0.02354 233 H 19 Z 0.00656 0.01644 234 H 20 S 0.26563 0.26967 235 H 20 S 0.52406 0.42801 236 H 20 S 0.05897 0.15111 237 H 20 X 0.00557 0.01431 238 H 20 Y 0.01201 0.02354 239 H 20 Z 0.00656 0.01644 240 H 21 S 0.26535 0.27192 241 H 21 S 0.52695 0.42733 242 H 21 S 0.04577 0.14920 243 H 21 X 0.01600 0.03001 244 H 21 Y 0.00406 0.01248 245 H 21 Z 0.00381 0.01296 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.1671971 2 -0.4464362 6.5428542 3 -0.0568747 -0.2723674 6.0663876 4 0.4578395 -0.5931227 -0.2056616 6.4819407 5 -0.2326925 0.4691611 -0.0774250 -0.4365401 6.1894966 6 -0.1341768 -0.1266174 0.1330428 -0.1143847 -0.1604222 7 0.4208354 -0.0447101 0.0242905 -0.0086615 0.0202105 8 0.5686193 -0.0654954 -0.0409940 0.0031739 -0.0249727 9 -0.0651789 0.5470332 -0.0453324 -0.0538399 0.0128344 10 -0.0027098 0.3837410 -0.0317418 0.0286323 -0.0105154 11 -0.1530076 -0.0133304 -0.1688016 -0.0341324 -0.1508301 12 -0.0281885 -0.0951218 0.5941884 -0.0871380 -0.0301667 13 0.0141616 -0.0562147 -0.0397929 0.5461386 -0.0642745 14 -0.0109303 0.0277725 -0.0261072 0.3796621 -0.0031999 15 0.0203736 -0.0082462 0.0212594 -0.0410676 0.4214566 16 -0.0237880 0.0037235 -0.0397740 -0.0668288 0.5711172 17 -0.0485054 -0.0402613 0.0098741 -0.0405944 -0.0504537 18 -0.0680652 0.0264698 -0.0036127 0.0256134 -0.0677287 19 -0.0000230 0.0462830 -0.0514661 -0.0434421 0.0106121 20 0.0111911 -0.0417577 -0.0474964 0.0459266 0.0005146 21 -0.0067847 -0.0505235 0.0860916 -0.0465933 -0.0073214 6 7 8 9 10 6 5.8476939 7 -0.0382580 0.5498148 8 -0.0728767 -0.0338843 0.5293121 9 -0.0300566 -0.0071913 0.0049407 0.5224044 10 0.0141512 -0.0049150 -0.0072741 -0.0344503 0.5505003 11 0.0699992 -0.0003244 -0.0019661 0.0041880 -0.0073701 12 0.0076069 -0.0002792 0.0011594 0.0048625 -0.0073274 13 -0.0321515 -0.0001512 -0.0001079 0.0015510 -0.0003405 14 0.0155790 0.0001086 -0.0001350 -0.0003399 -0.0002944 15 -0.0401620 -0.0002564 -0.0002643 -0.0001477 0.0001090 16 -0.0765240 -0.0002683 0.0012363 -0.0001083 -0.0001422 17 0.5388500 -0.0069003 0.0051496 0.0012769 -0.0002535 18 0.4564705 -0.0032608 -0.0055947 -0.0000686 -0.0001575 19 -0.0016756 0.0000115 -0.0000142 -0.0005637 -0.0001552 20 -0.0013866 -0.0000241 0.0000019 -0.0004174 0.0037909 21 -0.0013955 -0.0000005 -0.0000041 0.0015075 -0.0006242 11 12 13 14 15 11 5.8630327 12 -0.0112025 0.5351837 13 0.0023840 0.0047574 0.5220142 14 -0.0084003 -0.0075872 -0.0345169 0.5506668 15 0.0000271 -0.0002604 -0.0072515 -0.0049334 0.5495217 16 -0.0022463 0.0011172 0.0049207 -0.0072555 -0.0339698 17 -0.0038163 -0.0001105 0.0013388 -0.0002569 -0.0068214 18 0.0022750 -0.0000937 -0.0000531 -0.0001576 -0.0032381 19 0.4194438 -0.0076864 -0.0004042 0.0038198 -0.0000230 20 0.4119142 -0.0077096 -0.0005656 -0.0001470 0.0000114 21 0.4160397 0.0048823 0.0013753 -0.0006876 -0.0000002 16 17 18 19 20 16 0.5289525 17 0.0051965 0.5340521 18 -0.0055140 -0.0324013 0.5464553 19 0.0000003 0.0000101 -0.0000008 0.5527917 20 -0.0000147 0.0000093 -0.0000009 -0.0222752 0.5540529 21 -0.0000053 -0.0000026 0.0000049 -0.0331072 -0.0328109 21 21 0.5319009 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.382856 -0.382856 6.190139 -0.190139 2 C 6.192833 -0.192833 6.195760 -0.195760 3 C 5.827687 0.172313 6.179154 -0.179154 4 C 6.196920 -0.196920 6.195774 -0.195774 5 C 6.378860 -0.378860 6.190121 -0.190121 6 C 6.253306 -0.253306 6.186833 -0.186833 7 H 0.866186 0.133814 0.904062 0.095938 8 H 0.860009 0.139991 0.900978 0.099022 9 H 0.862903 0.137097 0.895250 0.104750 10 H 0.872653 0.127347 0.899198 0.100802 11 C 6.633876 -0.633876 6.244954 -0.244954 12 H 0.870886 0.129114 0.898587 0.101413 13 H 0.862817 0.137183 0.895248 0.104752 14 H 0.872660 0.127340 0.899202 0.100798 15 H 0.866117 0.133883 0.904057 0.095943 16 H 0.859825 0.140175 0.900980 0.099020 17 H 0.865380 0.134620 0.901587 0.098413 18 H 0.867341 0.132659 0.908084 0.091916 19 H 0.872135 0.127865 0.903057 0.096943 20 H 0.872807 0.127193 0.903077 0.096923 21 H 0.861941 0.138059 0.903898 0.096102 ------------------------------- 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 1.529 0.783 1 3 2.537 -0.052 1 4 2.943 0.062 1 6 1.528 0.780 1 7 1.097 1.005 1 8 1.099 1.147 1 9 2.159 -0.061 1 17 2.155 -0.054 2 3 1.531 0.904 2 5 2.943 0.062 2 8 2.156 -0.081 2 9 1.100 1.124 2 10 1.098 0.968 2 11 2.525 -0.081 2 12 2.140 -0.067 2 13 2.782 -0.057 3 4 1.531 0.905 3 5 2.537 -0.054 3 11 1.526 0.745 3 12 1.101 1.091 4 5 1.529 0.785 4 9 2.782 -0.055 4 11 2.525 -0.081 4 12 2.140 -0.060 4 13 1.100 1.122 4 14 1.098 0.966 4 16 2.156 -0.081 5 6 1.528 0.776 5 13 2.159 -0.060 5 15 1.097 1.005 5 16 1.099 1.150 5 17 2.155 -0.057 6 8 2.156 -0.070 6 16 2.156 -0.073 6 17 1.099 1.118 6 18 1.097 1.020 11 19 1.095 1.026 11 20 1.095 1.020 11 21 1.096 1.016 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.506 3.506 0.000 2 C 3.409 3.409 0.000 3 C 3.416 3.416 0.000 4 C 3.419 3.419 0.000 5 C 3.498 3.498 0.000 6 C 3.430 3.430 0.000 7 H 0.938 0.938 0.000 8 H 0.950 0.950 0.000 9 H 0.962 0.962 0.000 10 H 0.948 0.948 0.000 11 C 3.595 3.595 0.000 12 H 0.964 0.964 0.000 13 H 0.962 0.962 0.000 14 H 0.948 0.948 0.000 15 H 0.938 0.938 0.000 16 H 0.950 0.950 0.000 17 H 0.954 0.954 0.000 18 H 0.942 0.942 0.000 19 H 0.940 0.940 0.000 20 H 0.940 0.940 0.000 21 H 0.944 0.944 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000005 0.000000 -0.000019 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.074712 0.000014 0.077977 0.107992 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 61.8 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 63.6 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 13.65%, TOTAL = 97.10% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 61.8 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 63.9 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 96.75% --------------------- CPHF FOR MP2 GRADIENT --------------------- -MP2- LAGRANGIAN TOOK = 1.716 SECONDS ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... MAXIMUM RESPONSE VECTOR ERROR= 1.047477E-03 MAXIMUM RESPONSE VECTOR ERROR= 5.101343E-04 MAXIMUM RESPONSE VECTOR ERROR= 1.772638E-04 MAXIMUM RESPONSE VECTOR ERROR= 1.729527E-05 MAXIMUM RESPONSE VECTOR ERROR= 5.223917E-06 MAXIMUM RESPONSE VECTOR ERROR= 6.343381E-07 MAXIMUM RESPONSE VECTOR ERROR= 2.198096E-07 MAXIMUM RESPONSE VECTOR ERROR= 3.984666E-08 MAXIMUM RESPONSE VECTOR ERROR= 2.301056E-08 MAXIMUM RESPONSE VECTOR ERROR= 3.906651E-09 MAXIMUM RESPONSE VECTOR ERROR= 1.011933E-09 ..... 12 ITERATIONS CARRIED OUT ..... -MP2- CPHF EQUATIONS TOOK = 20.904 SECONDS -MP2- W2(OCC,OCC) TOOK = 1.763 SECONDS ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.38 , TOTAL = 86.2 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 23.48 , TOTAL = 87.3 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 103.83%, TOTAL = 98.65% MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9846 1.9821 1.9811 1.9787 1.9757 1.9743 1.9728 1.9678 1.9671 1.9669 1.9659 1.9659 1.9647 1.9641 1.9617 1.9596 1.9572 1.9559 1.9530 1.9517 1.9501 0.0269 0.0264 0.0253 0.0251 0.0237 0.0224 0.0219 0.0201 0.0193 0.0188 0.0182 0.0179 0.0177 0.0175 0.0174 0.0163 0.0158 0.0155 0.0148 0.0147 0.0137 0.0124 0.0118 0.0110 0.0109 0.0108 0.0106 0.0106 0.0091 0.0088 0.0084 0.0079 0.0079 0.0076 0.0074 0.0072 0.0071 0.0063 0.0061 0.0057 0.0056 0.0045 0.0041 0.0039 0.0036 0.0035 0.0034 0.0034 0.0032 0.0029 0.0028 0.0026 0.0025 0.0023 0.0022 0.0021 0.0021 0.0020 0.0019 0.0018 0.0017 0.0017 0.0016 0.0016 0.0016 0.0015 0.0014 0.0014 0.0013 0.0013 0.0013 0.0013 0.0013 0.0012 0.0012 0.0012 0.0012 0.0012 0.0012 0.0011 0.0011 0.0011 0.0011 0.0010 0.0010 0.0009 0.0009 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008 0.0007 0.0007 0.0007 0.0007 0.0006 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0001-0.0001 THERE ARE 55.3009 ELECTRONS IN PRINCIPAL NATURAL ORBITALS. THERE ARE 0.6991 ELECTRONS IN SECONDARY NATURAL ORBITALS. MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ------------------------------------------------- MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION ------------------------------------------------- ------------------------------ properties for the MP2 density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1019.8579824585 TWO ELECTRON ENERGY = 416.3732471537 NUCLEAR REPULSION ENERGY = 329.1051056237 ------------------ TOTAL ENERGY = -274.3796296811 ELECTRON-ELECTRON POTENTIAL ENERGY = 416.3732471537 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1293.9889045303 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 329.1051056237 ------------------ TOTAL POTENTIAL ENERGY = -548.5105517528 TOTAL KINETIC ENERGY = 274.1309220718 VIRIAL RATIO (V/T) = 2.0009072585 --------------------------------------- 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 -0.000014 0.629925 0.956686 0.319630 0.044745 2 0.004008 0.017567 0.043449 0.039058 0.981057 3 1.990004 0.000142 0.000035 0.000328 0.000015 4 0.004008 0.017564 0.043360 0.038942 0.931754 5 -0.000014 0.630659 0.956205 0.319557 0.042212 6 0.000040 0.703905 0.000041 1.282304 0.000006 7 0.000000 0.000042 0.000061 0.000018 0.000002 8 0.000001 0.000036 0.000045 0.000012 0.000001 9 0.000003 0.000004 0.000004 0.000001 0.000045 10 0.000000 0.000002 0.000003 0.000004 0.000062 11 0.001830 -0.000026 -0.000003 -0.000026 -0.000005 12 0.000130 0.000003 0.000000 0.000000 0.000000 13 0.000003 0.000004 0.000004 0.000001 0.000043 14 0.000000 0.000002 0.000003 0.000004 0.000059 15 0.000000 0.000042 0.000061 0.000018 0.000002 16 0.000001 0.000036 0.000045 0.000012 0.000001 17 0.000000 0.000044 0.000000 0.000060 0.000000 18 0.000000 0.000051 0.000000 0.000077 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.049009 -0.000029 0.250698 0.226503 0.421626 2 0.914691 0.000050 0.393110 0.076313 0.336343 3 0.006995 0.001321 0.109562 0.160925 0.091820 4 0.964203 0.000049 0.390276 0.075969 0.337210 5 0.051363 -0.000029 0.250170 0.225563 0.421302 6 0.013431 0.000002 0.224579 0.394719 0.060224 7 0.000003 0.000000 0.015328 0.016595 0.044939 8 0.000003 0.000000 0.020356 0.015787 0.035334 9 0.000052 0.000001 0.027833 0.002651 0.037630 10 0.000059 0.000001 0.020038 0.003656 0.048254 11 0.000056 1.998300 0.114656 0.547261 -0.001810 12 0.000006 0.000002 0.040920 0.035635 0.000124 13 0.000055 0.000001 0.027895 0.002668 0.037661 14 0.000062 0.000001 0.020116 0.003675 0.048300 15 0.000003 0.000000 0.015369 0.016622 0.044953 16 0.000003 0.000000 0.020386 0.015811 0.035363 17 0.000001 0.000000 0.018196 0.040434 0.000121 18 0.000001 0.000000 0.014371 0.042649 0.000130 19 0.000001 0.000114 0.007601 0.031284 0.000237 20 0.000001 0.000114 0.007623 0.031336 0.000236 21 0.000003 0.000102 0.010915 0.033946 0.000005 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.067432 0.299297 0.211606 0.152423 0.150745 2 0.153819 0.294730 0.108636 0.220097 0.260995 3 0.049866 0.128259 0.300218 0.307344 0.173717 4 0.153962 0.295027 0.109023 0.220042 0.260892 5 0.067409 0.299177 0.211553 0.152220 0.150409 6 0.252920 0.117095 0.291955 0.156646 0.355660 7 0.000649 0.076027 0.046447 0.010490 0.047285 8 0.000169 0.062334 0.038099 0.081887 -0.001078 9 0.023544 0.058325 0.003331 0.110248 0.001174 10 0.024336 0.075528 0.009304 0.023717 0.135058 11 0.771175 0.015618 0.195334 0.059200 0.092315 12 0.001011 0.000283 0.079291 0.156384 0.027242 13 0.023511 0.058321 0.003316 0.110322 0.001173 14 0.024303 0.075531 0.009263 0.023752 0.135069 15 0.000648 0.076025 0.046391 0.010477 0.047310 16 0.000168 0.062337 0.038063 0.081819 -0.001072 17 0.034235 0.000294 0.086195 0.078691 0.008992 18 0.052293 0.000340 0.081922 0.014578 0.113587 19 0.103612 0.002698 0.042731 0.002274 0.000100 20 0.103699 0.002705 0.042725 0.002280 0.000099 21 0.091240 0.000049 0.044598 0.025108 0.040324 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.168544 0.241446 0.297487 0.172275 0.037805 2 0.098647 0.274905 0.119719 0.118298 0.136209 3 0.295478 0.151536 0.131074 0.086139 0.090448 4 0.098741 0.275683 0.119257 0.118375 0.136505 5 0.168959 0.241464 0.297363 0.171820 0.037559 6 0.308633 0.039520 0.162776 0.139374 0.174725 7 0.000492 0.017802 0.195628 0.029193 0.000709 8 0.050087 0.115622 0.014028 0.018137 0.000298 9 0.014777 0.123811 0.005491 0.007225 0.075818 10 0.001167 0.025433 0.083499 0.005883 0.010273 11 0.260513 0.120893 0.133677 0.608914 0.628833 12 0.088789 0.000597 -0.000679 0.000148 0.002042 13 0.014830 0.123824 0.005432 0.007264 0.075887 14 0.001160 0.025503 0.083487 0.005886 0.010246 15 0.000485 0.017862 0.195548 0.029226 0.000708 16 0.050002 0.115723 0.013972 0.018105 0.000300 17 0.112758 0.000217 0.026566 0.000575 0.093713 18 0.094644 0.000097 0.052988 0.000521 0.000555 19 0.055639 0.043853 0.031060 0.230017 0.047222 20 0.055574 0.043895 0.031127 0.230302 0.047250 21 0.060081 0.000313 0.000501 0.002324 0.392898 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.341266 0.078230 0.295443 0.242406 0.166145 2 0.312411 0.128842 0.246455 0.259882 0.027507 3 0.048685 0.346024 0.092658 0.063411 0.260534 4 0.312043 0.128811 0.246401 0.259783 0.027793 5 0.341763 0.078442 0.295176 0.242691 0.166227 6 0.042437 0.394955 0.181440 0.110386 0.359419 7 0.145450 0.021046 0.006340 0.005237 0.008265 8 0.001417 0.001247 0.024168 0.167084 0.107937 9 0.001699 0.004147 0.013595 0.178924 0.009220 10 0.150433 0.058265 0.008113 0.021428 0.000668 11 0.001387 0.330225 0.267794 0.038609 0.145287 12 0.000216 0.005955 0.000331 0.000337 0.184611 13 0.001678 0.004147 0.013602 0.178856 0.009145 14 0.150340 0.058311 0.008111 0.021432 0.000638 15 0.145418 0.021022 0.006339 0.005234 0.008265 16 0.001396 0.001246 0.024183 0.166892 0.108017 17 0.000216 0.011461 0.000684 0.000521 0.256900 18 0.000128 0.220899 0.000944 0.000445 0.007141 19 0.000803 0.052650 0.133589 0.018051 0.016251 20 0.000805 0.052632 0.133703 0.018099 0.016255 21 0.000014 0.001441 0.000932 0.000290 0.113772 26 27 28 2.000000 2.000000 2.000000 1 0.126194 0.233498 0.201838 2 0.127007 0.251917 0.247111 3 0.376502 0.255945 0.308700 4 0.132663 0.252437 0.246147 5 0.124273 0.233435 0.201934 6 0.081155 0.192161 0.212798 7 0.010473 0.043477 0.124188 8 0.105055 0.001059 0.000887 9 0.160613 0.001770 0.000967 10 0.009768 0.038417 0.119285 11 0.059679 0.209071 0.035119 12 0.244354 0.001825 0.001329 13 0.160439 0.001768 0.000971 14 0.009746 0.038335 0.119328 15 0.010476 0.043498 0.124112 16 0.105075 0.001057 0.000883 17 0.093184 0.000384 0.000937 18 0.019648 0.148276 0.001055 19 0.000332 0.025886 0.026130 20 0.000324 0.025875 0.026146 21 0.043039 -0.000090 0.000136 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.10320 1.04650 2 C 1 S 0.88975 0.91074 3 C 1 X 0.20679 0.20261 4 C 1 Y 0.20448 0.20127 5 C 1 Z 0.20072 0.19884 6 C 1 S 0.72669 0.38347 7 C 1 X 0.51311 0.47283 8 C 1 Y 0.50957 0.47389 9 C 1 Z 0.50786 0.47750 10 C 1 S 0.47329 0.20746 11 C 1 X 0.32157 0.32966 12 C 1 Y 0.28163 0.29348 13 C 1 Z 0.22460 0.27347 14 C 1 S 0.15202 0.06198 15 C 1 X -0.00768 0.04558 16 C 1 Y 0.00207 0.05632 17 C 1 Z -0.00230 0.05314 18 C 1 XX 0.01296 0.14856 19 C 1 YY 0.01280 0.14977 20 C 1 ZZ 0.01359 0.15243 21 C 1 XY 0.01154 0.01769 22 C 1 XZ 0.01222 0.01962 23 C 1 YZ 0.01933 0.03421 24 C 2 S 1.10322 1.04656 25 C 2 S 0.88971 0.91074 26 C 2 X 0.20579 0.20162 27 C 2 Y 0.20400 0.20092 28 C 2 Z 0.20192 0.20012 29 C 2 S 0.72795 0.38559 30 C 2 X 0.51116 0.47161 31 C 2 Y 0.50753 0.47404 32 C 2 Z 0.50809 0.47843 33 C 2 S 0.47150 0.20543 34 C 2 X 0.32031 0.33030 35 C 2 Y 0.27633 0.29195 36 C 2 Z 0.22909 0.26697 37 C 2 S 0.02950 0.06267 38 C 2 X -0.01038 0.04609 39 C 2 Y 0.03077 0.05755 40 C 2 Z -0.04310 0.06110 41 C 2 XX 0.01288 0.14874 42 C 2 YY 0.01233 0.15000 43 C 2 ZZ 0.01393 0.15385 44 C 2 XY 0.01133 0.01750 45 C 2 XZ 0.01224 0.01973 46 C 2 YZ 0.01954 0.03491 47 C 3 S 1.10324 1.04653 48 C 3 S 0.88977 0.91066 49 C 3 X 0.20519 0.20216 50 C 3 Y 0.20071 0.19991 51 C 3 Z 0.19951 0.19851 52 C 3 S 0.72562 0.38678 53 C 3 X 0.50988 0.47494 54 C 3 Y 0.51013 0.48185 55 C 3 Z 0.50455 0.47898 56 C 3 S 0.48271 0.19734 57 C 3 X 0.33728 0.31679 58 C 3 Y 0.22127 0.26427 59 C 3 Z 0.24869 0.25771 60 C 3 S -0.27886 0.06543 61 C 3 X 0.01133 0.04643 62 C 3 Y 0.01189 0.05968 63 C 3 Z -0.13202 0.06394 64 C 3 XX 0.01493 0.15055 65 C 3 YY 0.01601 0.15398 66 C 3 ZZ 0.01845 0.15857 67 C 3 XY 0.01378 0.02187 68 C 3 XZ 0.01353 0.02143 69 C 3 YZ 0.02183 0.03740 70 C 4 S 1.10322 1.04656 71 C 4 S 0.88970 0.91074 72 C 4 X 0.20579 0.20162 73 C 4 Y 0.20401 0.20092 74 C 4 Z 0.20192 0.20012 75 C 4 S 0.72792 0.38559 76 C 4 X 0.51116 0.47161 77 C 4 Y 0.50751 0.47405 78 C 4 Z 0.50809 0.47843 79 C 4 S 0.47170 0.20543 80 C 4 X 0.32032 0.33031 81 C 4 Y 0.27665 0.29195 82 C 4 Z 0.22917 0.26696 83 C 4 S 0.03175 0.06267 84 C 4 X -0.01016 0.04609 85 C 4 Y 0.03170 0.05756 86 C 4 Z -0.04427 0.06109 87 C 4 XX 0.01287 0.14875 88 C 4 YY 0.01232 0.15000 89 C 4 ZZ 0.01392 0.15385 90 C 4 XY 0.01134 0.01750 91 C 4 XZ 0.01224 0.01974 92 C 4 YZ 0.01954 0.03491 93 C 5 S 1.10320 1.04650 94 C 5 S 0.88975 0.91074 95 C 5 X 0.20679 0.20261 96 C 5 Y 0.20448 0.20127 97 C 5 Z 0.20072 0.19884 98 C 5 S 0.72670 0.38347 99 C 5 X 0.51309 0.47283 100 C 5 Y 0.50957 0.47388 101 C 5 Z 0.50787 0.47750 102 C 5 S 0.47326 0.20746 103 C 5 X 0.32162 0.32966 104 C 5 Y 0.28154 0.29348 105 C 5 Z 0.22454 0.27347 106 C 5 S 0.15031 0.06198 107 C 5 X -0.00832 0.04557 108 C 5 Y 0.00085 0.05631 109 C 5 Z -0.00302 0.05314 110 C 5 XX 0.01296 0.14856 111 C 5 YY 0.01280 0.14977 112 C 5 ZZ 0.01359 0.15243 113 C 5 XY 0.01154 0.01769 114 C 5 XZ 0.01222 0.01962 115 C 5 YZ 0.01933 0.03421 116 C 6 S 1.10320 1.04649 117 C 6 S 0.88975 0.91074 118 C 6 X 0.20616 0.20205 119 C 6 Y 0.19986 0.19815 120 C 6 Z 0.20615 0.20240 121 C 6 S 0.72620 0.38312 122 C 6 X 0.51206 0.47255 123 C 6 Y 0.50864 0.47780 124 C 6 Z 0.51008 0.47312 125 C 6 S 0.47800 0.20774 126 C 6 X 0.31462 0.32728 127 C 6 Y 0.20275 0.26575 128 C 6 Z 0.31114 0.30460 129 C 6 S 0.08736 0.06193 130 C 6 X -0.01484 0.04533 131 C 6 Y -0.02783 0.05215 132 C 6 Z 0.01219 0.05713 133 C 6 XX 0.01354 0.14969 134 C 6 YY 0.01497 0.15458 135 C 6 ZZ 0.01481 0.15342 136 C 6 XY 0.01338 0.02153 137 C 6 XZ 0.00940 0.01358 138 C 6 YZ 0.01627 0.02691 139 H 7 S 0.26423 0.26635 140 H 7 S 0.49581 0.41812 141 H 7 S 0.06189 0.14615 142 H 7 X 0.00689 0.01715 143 H 7 Y 0.01161 0.02694 144 H 7 Z 0.00739 0.01941 145 H 8 S 0.26390 0.26843 146 H 8 S 0.49614 0.41484 147 H 8 S 0.05827 0.14268 148 H 8 X 0.01450 0.03248 149 H 8 Y 0.00533 0.01549 150 H 8 Z 0.00550 0.01600 151 H 9 S 0.26339 0.26742 152 H 9 S 0.49338 0.41206 153 H 9 S 0.06452 0.14046 154 H 9 X 0.01437 0.03262 155 H 9 Y 0.00535 0.01552 156 H 9 Z 0.00528 0.01587 157 H 10 S 0.26405 0.26577 158 H 10 S 0.49410 0.41579 159 H 10 S 0.07132 0.14399 160 H 10 X 0.00681 0.01709 161 H 10 Y 0.01159 0.02704 162 H 10 Z 0.00725 0.01937 163 C 11 S 1.10317 1.04645 164 C 11 S 0.88971 0.91075 165 C 11 X 0.20791 0.20248 166 C 11 Y 0.20923 0.20373 167 C 11 Z 0.20166 0.19826 168 C 11 S 0.72608 0.38192 169 C 11 X 0.51342 0.47125 170 C 11 Y 0.51512 0.47180 171 C 11 Z 0.50292 0.47289 172 C 11 S 0.48164 0.22104 173 C 11 X 0.32284 0.34279 174 C 11 Y 0.33731 0.34129 175 C 11 Z 0.22816 0.28131 176 C 11 S 0.35563 0.06133 177 C 11 X 0.01445 0.04920 178 C 11 Y 0.02032 0.06016 179 C 11 Z -0.01002 0.05177 180 C 11 XX 0.00952 0.14801 181 C 11 YY 0.00622 0.14201 182 C 11 ZZ 0.00913 0.14924 183 C 11 XY 0.00894 0.01284 184 C 11 XZ 0.01117 0.01801 185 C 11 YZ 0.01825 0.03316 186 H 12 S 0.26476 0.27013 187 H 12 S 0.49326 0.41428 188 H 12 S 0.07052 0.13693 189 H 12 X 0.01431 0.03263 190 H 12 Y 0.00527 0.01677 191 H 12 Z 0.00479 0.01627 192 H 13 S 0.26338 0.26742 193 H 13 S 0.49343 0.41205 194 H 13 S 0.06440 0.14046 195 H 13 X 0.01437 0.03262 196 H 13 Y 0.00535 0.01551 197 H 13 Z 0.00528 0.01587 198 H 14 S 0.26406 0.26577 199 H 14 S 0.49406 0.41580 200 H 14 S 0.07145 0.14399 201 H 14 X 0.00681 0.01709 202 H 14 Y 0.01159 0.02704 203 H 14 Z 0.00725 0.01937 204 H 15 S 0.26423 0.26635 205 H 15 S 0.49583 0.41811 206 H 15 S 0.06182 0.14615 207 H 15 X 0.00689 0.01715 208 H 15 Y 0.01161 0.02693 209 H 15 Z 0.00739 0.01941 210 H 16 S 0.26390 0.26843 211 H 16 S 0.49616 0.41484 212 H 16 S 0.05809 0.14269 213 H 16 X 0.01450 0.03248 214 H 16 Y 0.00533 0.01549 215 H 16 Z 0.00550 0.01600 216 H 17 S 0.26391 0.26850 217 H 17 S 0.49622 0.41521 218 H 17 S 0.06259 0.14288 219 H 17 X 0.01452 0.03264 220 H 17 Y 0.00547 0.01617 221 H 17 Z 0.00527 0.01515 222 H 18 S 0.26432 0.26786 223 H 18 S 0.49497 0.41951 224 H 18 S 0.06432 0.14621 225 H 18 X 0.00642 0.01647 226 H 18 Y 0.00552 0.01640 227 H 18 Z 0.01392 0.03111 228 H 19 S 0.26280 0.26402 229 H 19 S 0.49846 0.41572 230 H 19 S 0.06640 0.15186 231 H 19 X 0.00696 0.01671 232 H 19 Y 0.01185 0.02602 233 H 19 Z 0.00773 0.01915 234 H 20 S 0.26281 0.26402 235 H 20 S 0.49836 0.41574 236 H 20 S 0.06724 0.15187 237 H 20 X 0.00696 0.01671 238 H 20 Y 0.01185 0.02602 239 H 20 Z 0.00773 0.01915 240 H 21 S 0.26252 0.26600 241 H 21 S 0.50002 0.41475 242 H 21 S 0.05671 0.14999 243 H 21 X 0.01486 0.03257 244 H 21 Y 0.00585 0.01486 245 H 21 Z 0.00562 0.01537 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.6237590 2 -0.6470112 7.2826638 3 -0.0597813 -0.7402635 7.6845726 4 0.4807763 -0.6508004 -0.6831841 7.2292557 5 -0.2370062 0.4891803 -0.0756730 -0.6382936 6.6394007 6 -0.2533619 -0.1590042 0.1202734 -0.1490220 -0.2741943 7 0.3865201 -0.0447319 0.0203450 -0.0081806 0.0249720 8 0.4786682 -0.0556565 -0.0261360 0.0005426 -0.0197527 9 -0.0573869 0.4627554 -0.0389082 -0.0350018 0.0050214 10 0.0061340 0.3384977 -0.0495151 0.0413476 -0.0108719 11 -0.2028443 0.0524009 -0.5809276 0.0351922 -0.2005475 12 -0.0249139 -0.0645469 0.4587452 -0.0579955 -0.0269112 13 0.0066322 -0.0374085 -0.0335211 0.4621030 -0.0564935 14 -0.0114355 0.0403352 -0.0422245 0.3328203 0.0055894 15 0.0253330 -0.0074198 0.0164637 -0.0404585 0.3874112 16 -0.0184130 0.0009934 -0.0251777 -0.0564382 0.4812142 17 -0.0526893 -0.0229580 0.0043321 -0.0234710 -0.0545120 18 -0.0563992 0.0282659 -0.0042033 0.0275697 -0.0557477 19 -0.0017325 0.0440407 -0.0649813 -0.0312726 0.0100507 20 0.0106232 -0.0291780 -0.0619957 0.0438701 -0.0011981 21 -0.0056693 -0.0345092 0.0311776 -0.0309325 -0.0062456 6 7 8 9 10 6 6.2486701 7 -0.0401849 0.5683326 8 -0.0555952 -0.0342609 0.5529481 9 -0.0161102 -0.0072262 0.0060437 0.5491629 10 0.0161016 -0.0045924 -0.0073441 -0.0349979 0.5749999 11 0.0987953 -0.0022514 0.0007581 0.0019741 -0.0102402 12 0.0091916 -0.0002303 0.0018449 0.0062133 -0.0076792 13 -0.0184425 -0.0001296 -0.0000593 0.0019092 -0.0003340 14 0.0181519 0.0001282 -0.0001122 -0.0003332 -0.0003660 15 -0.0427693 -0.0003609 -0.0002316 -0.0001257 0.0001285 16 -0.0595955 -0.0002346 0.0018891 -0.0000586 -0.0001198 17 0.4738433 -0.0069067 0.0061776 0.0018195 -0.0002145 18 0.3931917 -0.0031941 -0.0060772 -0.0000608 -0.0002848 19 -0.0013607 0.0000196 -0.0000035 -0.0004387 0.0000070 20 -0.0009527 -0.0000201 -0.0000026 -0.0005995 0.0050048 21 0.0002419 0.0000070 -0.0000022 0.0026433 -0.0005402 11 12 13 14 15 11 6.3195760 12 -0.0030776 0.5711151 13 0.0000434 0.0061187 0.5487568 14 -0.0117230 -0.0079288 -0.0350317 0.5753272 15 -0.0018062 -0.0002019 -0.0072847 -0.0045990 0.5680341 16 0.0004707 0.0018144 0.0060200 -0.0073235 -0.0343583 17 -0.0011789 -0.0001083 0.0018911 -0.0002210 -0.0068177 18 0.0013186 -0.0000833 -0.0000449 -0.0002870 -0.0031764 19 0.3970409 -0.0074581 -0.0005879 0.0050321 -0.0000190 20 0.3896604 -0.0074434 -0.0004395 0.0000187 0.0000195 21 0.4001684 0.0064416 0.0025216 -0.0005952 0.0000078 16 17 18 19 20 16 0.5525810 17 0.0062264 0.5556804 18 -0.0059992 -0.0329018 0.5675790 19 -0.0000046 0.0000105 -0.0000014 0.5614060 20 -0.0000039 0.0000094 -0.0000017 -0.0231606 0.5627830 21 -0.0000032 -0.0000286 0.0000033 -0.0323901 -0.0320373 21 21 0.5453174 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.389801 -0.389801 6.211011 -0.211011 2 C 6.245645 -0.245645 6.216436 -0.216436 3 C 5.849417 0.150583 6.195694 -0.195694 4 C 6.248427 -0.248427 6.216442 -0.216442 5 C 6.385393 -0.385393 6.210988 -0.210988 6 C 6.307867 -0.307867 6.208036 -0.208036 7 H 0.847820 0.152180 0.894117 0.105883 8 H 0.843638 0.156362 0.889919 0.110081 9 H 0.846295 0.153705 0.883934 0.116066 10 H 0.855121 0.144879 0.889055 0.110945 11 C 6.682802 -0.682802 6.271716 -0.271716 12 H 0.852906 0.147094 0.887008 0.112992 13 H 0.846219 0.153781 0.883932 0.116068 14 H 0.855223 0.144777 0.889060 0.110940 15 H 0.847769 0.152231 0.894111 0.105889 16 H 0.843479 0.156521 0.889923 0.110077 17 H 0.847983 0.152017 0.890547 0.109453 18 H 0.849466 0.150534 0.897543 0.102457 19 H 0.854196 0.145804 0.893482 0.106518 20 H 0.854956 0.145044 0.893501 0.106499 21 H 0.845576 0.154424 0.893547 0.106453 ------------------------------- 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 1.529 0.753 1 6 1.528 0.752 1 7 1.097 0.956 1 8 1.099 1.055 1 9 2.159 -0.051 1 17 2.155 -0.055 2 3 1.531 0.851 2 8 2.156 -0.074 2 9 1.100 1.030 2 10 1.098 0.920 2 11 2.525 -0.060 3 4 1.531 0.851 3 11 1.526 0.666 3 12 1.101 0.971 3 19 2.176 -0.051 4 5 1.529 0.755 4 11 2.525 -0.059 4 13 1.100 1.028 4 14 1.098 0.917 4 16 2.156 -0.074 5 6 1.528 0.748 5 13 2.159 -0.050 5 15 1.097 0.956 5 16 1.099 1.058 5 17 2.155 -0.058 6 8 2.156 -0.057 6 16 2.156 -0.060 6 17 1.099 1.041 6 18 1.097 0.957 11 19 1.095 0.982 11 20 1.095 0.977 11 21 1.096 0.982 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.614 3.320 0.294 2 C 3.576 3.289 0.287 3 C 3.419 3.107 0.312 4 C 3.583 3.296 0.287 5 C 3.606 3.312 0.293 6 C 3.601 3.309 0.292 7 H 0.945 0.894 0.051 8 H 0.955 0.904 0.051 9 H 0.965 0.914 0.052 10 H 0.954 0.902 0.052 11 C 3.731 3.451 0.280 12 H 0.966 0.913 0.053 13 H 0.965 0.914 0.052 14 H 0.953 0.901 0.052 15 H 0.945 0.894 0.051 16 H 0.955 0.904 0.051 17 H 0.958 0.907 0.051 18 H 0.947 0.896 0.051 19 H 0.950 0.900 0.050 20 H 0.950 0.900 0.050 21 H 0.952 0.903 0.049 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000005 0.000000 -0.000019 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.080838 0.000041 0.084192 0.116718 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 86.3 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 87.4 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 101.78%, TOTAL = 98.66% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 86.3 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 87.4 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 98.66% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 86.4 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 87.6 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 99.31%, TOTAL = 98.66% ---------------------- GRADIENT OF THE ENERGY ---------------------- MP2 MEMORY ALLOCATION FOR 2E- GRADIENT INTEGRALS. REQUIRED MEMORY = 2898699 WORDS SCHWARZ SCREENING SKIPPED 4101357 BLOCKS, COMPUTED 6286642 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.51 , TOTAL = 106.9 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 20.09 , TOTAL = 107.7 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 102.10%, TOTAL = 99.30% NSERCH= 0 ENERGY= -274.3796297 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0006882 0.0014870 -0.0008761 2 C 6.0 -0.0005534 0.0010430 0.0007387 3 C 6.0 0.0010794 0.0000009 -0.0000412 4 C 6.0 -0.0005559 -0.0010429 0.0007455 5 C 6.0 0.0006916 -0.0014857 -0.0008813 6 C 6.0 -0.0009581 -0.0000020 -0.0015714 7 H 1.0 -0.0001729 -0.0001892 0.0001941 8 H 1.0 0.0004093 -0.0003393 0.0001936 9 H 1.0 -0.0005751 -0.0003595 -0.0001125 10 H 1.0 0.0002212 -0.0001739 0.0000436 11 C 6.0 -0.0000067 0.0000028 0.0010840 12 H 1.0 0.0003628 0.0000027 -0.0001384 13 H 1.0 -0.0005753 0.0003588 -0.0001138 14 H 1.0 0.0002194 0.0001722 0.0000420 15 H 1.0 -0.0001734 0.0001893 0.0001947 16 H 1.0 0.0004094 0.0003387 0.0001927 17 H 1.0 -0.0003694 -0.0000004 0.0003815 18 H 1.0 0.0002231 -0.0000004 0.0002510 19 H 1.0 0.0000785 -0.0002701 -0.0000772 20 H 1.0 0.0000787 0.0002690 -0.0000786 21 H 1.0 -0.0005215 -0.0000011 -0.0001709 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 0.0002977 0.0000024 2 SYM.CRD. 1.4505083 -0.0003180 3 SYM.CRD. -1.9085555 0.0009382 4 SYM.CRD. -0.1242370 0.0001616 5 SYM.CRD. -0.0019498 -0.0000009 6 SYM.CRD. 2.9012700 -0.0010666 7 SYM.CRD. -0.0175675 0.0000082 8 SYM.CRD. 1.2812709 -0.0005802 9 SYM.CRD. 2.0722788 -0.0012181 10 SYM.CRD. -0.0051915 0.0000019 11 SYM.CRD. -0.0101279 0.0000043 12 SYM.CRD. -0.7804863 0.0002939 13 SYM.CRD. 0.0033829 -0.0000045 14 SYM.CRD. 0.0118365 -0.0000085 15 SYM.CRD. 0.5648237 -0.0003301 16 SYM.CRD. -0.2658666 -0.0000408 17 SYM.CRD. -0.0074217 0.0000052 18 SYM.CRD. -0.1912274 0.0000539 19 SYM.CRD. 0.0002169 -0.0000023 20 SYM.CRD. -0.8446314 0.0005479 21 SYM.CRD. 0.0006857 0.0000014 22 SYM.CRD. 0.8676792 -0.0006192 23 SYM.CRD. 2.3285608 -0.0011460 24 SYM.CRD. -0.4487624 0.0001193 25 SYM.CRD. 0.0126741 -0.0000031 26 SYM.CRD. -0.0143589 -0.0000007 27 SYM.CRD. 0.0156020 -0.0001198 28 SYM.CRD. -0.0127649 0.0000051 29 SYM.CRD. -0.1450112 0.0000566 30 SYM.CRD. 0.0952897 -0.0000396 31 SYM.CRD. -0.0823060 0.0002558 32 SYM.CRD. 2.2283322 -0.0002671 33 SYM.CRD. 0.0198700 0.0000002 34 SYM.CRD. 0.1039297 0.0000865 35 SYM.CRD. 0.0008998 -0.0000008 36 SYM.CRD. 0.0459420 -0.0004019 37 SYM.CRD. 0.0641307 0.0001661 38 SYM.CRD. -0.0564283 -0.0001383 39 SYM.CRD. 0.0087454 0.0000687 40 SYM.CRD. 0.0430856 0.0003498 41 SYM.CRD. 0.0062729 0.0000664 42 SYM.CRD. 0.0645484 0.0006708 43 SYM.CRD. 0.0003554 0.0000056 44 SYM.CRD. -0.0408115 -0.0002969 45 SYM.CRD. -0.0000101 0.0000012 46 SYM.CRD. -0.0188136 -0.0012755 47 SYM.CRD. 0.0002888 0.0000189 48 SYM.CRD. 0.0141865 -0.0002970 49 SYM.CRD. 0.0016381 -0.0000272 50 SYM.CRD. 0.0140883 -0.0004021 51 SYM.CRD. -0.0000844 0.0000003 52 SYM.CRD. 0.0190031 -0.0002703 53 SYM.CRD. 0.0091450 -0.0002254 54 SYM.CRD. -0.0000158 0.0000003 55 SYM.CRD. 0.0234566 -0.0002410 56 SYM.CRD. 0.0000979 -0.0000020 57 SYM.CRD. 0.0155273 -0.0004577 MAXIMUM GRADIENT = 0.0012755 RMS GRADIENT = 0.0004080 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.009240 RADIUS OF STEP TAKEN= 0.00924 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000066 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000054 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00016544 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 106.9 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 107.7 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.28% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.2133620255 -1.2609040225 1.1770012417 C 6.0 0.1726243111 -1.2560334359 -0.3040606823 C 6.0 -0.3261672527 0.0000025529 -1.0246409220 C 6.0 0.1726348297 1.2560430354 -0.3040598547 C 6.0 -0.2133353491 1.2609028132 1.1770144628 C 6.0 0.2902415778 -0.0000078490 1.8825415670 H 1.0 0.1825153179 -2.1573578037 1.6690583387 H 1.0 -1.3080318530 -1.3108868759 1.2644176015 H 1.0 1.2690188536 -1.3007097705 -0.3940878483 H 1.0 -0.2200913924 -2.1511857483 -0.8036186459 C 6.0 0.0858305641 -0.0000035491 -2.4948410282 H 1.0 -1.4268847137 0.0000076881 -0.9732670772 H 1.0 1.2690261377 1.3007434947 -0.3941126716 H 1.0 -0.2201105790 2.1511947675 -0.8035957226 H 1.0 0.1825568901 2.1573443040 1.6690812027 H 1.0 -1.3080041869 1.3109002906 1.2644422886 H 1.0 1.3895975788 -0.0000198486 1.8793731800 H 1.0 -0.0223122886 -0.0000047289 2.9335747629 H 1.0 -0.2951249634 0.8868670388 -3.0126705302 H 1.0 -0.2950922382 -0.8869014236 -3.0126451417 H 1.0 1.1786743100 0.0000176341 -2.5842552434 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8923020 1.5305403 2 STRETCH 1 6 2.8915051 1.5301186 3 STRETCH 1 7 2.0722193 1.0965712 4 STRETCH 1 8 2.0773600 1.0992916 5 STRETCH 2 3 2.8942162 1.5315532 6 STRETCH 2 9 2.0805720 1.1009913 7 STRETCH 2 10 2.0744696 1.0977620 8 STRETCH 3 4 2.8942303 1.5315607 9 STRETCH 3 11 2.8853034 1.5268368 10 STRETCH 3 12 2.0823189 1.1019157 11 STRETCH 4 5 2.8923169 1.5305482 12 STRETCH 4 13 2.0805718 1.1009912 13 STRETCH 4 14 2.0744697 1.0977621 14 STRETCH 5 6 2.8914995 1.5301157 15 STRETCH 5 15 2.0722186 1.0965709 16 STRETCH 5 16 2.0773611 1.0992922 17 STRETCH 6 17 2.0774904 1.0993606 18 STRETCH 6 18 2.0721264 1.0965221 19 STRETCH 11 19 2.0699308 1.0953602 20 STRETCH 11 20 2.0699283 1.0953589 21 STRETCH 11 21 2.0720762 1.0964955 22 BEND 1 2 3 1.9560105 112.0711446 23 BEND 1 2 9 1.9072412 109.2768693 24 BEND 1 2 10 1.9257474 110.3371980 25 BEND 1 6 5 1.9370705 110.9859628 26 BEND 1 6 17 1.9047575 109.1345650 27 BEND 1 6 18 1.9264046 110.3748523 28 BEND 2 1 6 1.9396760 111.1352497 29 BEND 2 1 7 1.9238608 110.2291046 30 BEND 2 1 8 1.9052191 109.1610117 31 BEND 2 3 4 1.9231906 110.1907029 32 BEND 2 3 11 1.9445949 111.4170793 33 BEND 2 3 12 1.8790460 107.6614064 34 BEND 3 2 9 1.8956015 108.6099634 35 BEND 3 2 10 1.9157236 109.7628798 36 BEND 3 4 5 1.9560067 112.0709270 37 BEND 3 4 13 1.8956135 108.6106553 38 BEND 3 4 14 1.9157218 109.7627718 39 BEND 3 11 19 1.9405244 111.1838585 40 BEND 3 11 20 1.9405165 111.1834063 41 BEND 3 11 21 1.9256567 110.3320009 42 BEND 4 3 11 1.9445986 111.4172906 43 BEND 4 3 12 1.8790436 107.6612685 44 BEND 4 5 6 1.9396845 111.1357330 45 BEND 4 5 15 1.9238662 110.2294127 46 BEND 4 5 16 1.9052168 109.1608814 47 BEND 5 4 13 1.9072523 109.2775075 48 BEND 5 4 14 1.9257315 110.3362875 49 BEND 5 6 17 1.9047588 109.1346384 50 BEND 5 6 18 1.9263968 110.3744040 51 BEND 6 1 7 1.9261697 110.3613971 52 BEND 6 1 8 1.9055584 109.1804556 53 BEND 6 5 15 1.9261707 110.3614538 54 BEND 6 5 16 1.9055479 109.1798531 55 BEND 7 1 8 1.8615169 106.6570635 56 BEND 9 2 10 1.8607929 106.6155793 57 BEND 11 3 12 1.8906598 108.3268270 58 BEND 13 4 14 1.8607920 106.6155258 59 BEND 15 5 16 1.8615142 106.6569075 60 BEND 17 6 18 1.8627277 106.7264337 61 BEND 19 11 20 1.8871931 108.1282006 62 BEND 19 11 21 1.8839556 107.9427062 63 BEND 20 11 21 1.8839596 107.9429326 64 TORSION 1 2 3 4 0.9580400 54.8916508 65 TORSION 1 2 3 12 -1.0866253 -62.2590408 66 TORSION 1 6 5 4 -0.9662981 -55.3648023 67 TORSION 1 6 5 16 1.1362519 65.1024380 68 TORSION 2 1 6 5 0.9663081 55.3653755 69 TORSION 2 1 6 17 -1.1335159 -64.9456789 70 TORSION 2 3 4 5 -0.9580229 -54.8906701 71 TORSION 2 3 4 13 1.1508033 65.9361725 72 TORSION 2 3 11 20 1.0118600 57.9753073 73 TORSION 2 3 11 21 -1.0778647 -61.7570985 74 TORSION 3 2 1 6 -0.9720595 -55.6949085 75 TORSION 3 2 1 8 1.1306953 64.7840709 76 TORSION 3 4 5 6 0.9720331 55.6933922 77 TORSION 3 4 5 16 -1.1307126 -64.7850574 78 TORSION 4 3 2 9 -1.1507665 -65.9340653 79 TORSION 4 3 11 19 -1.0119107 -57.9782132 80 TORSION 4 3 11 21 1.0778142 61.7542019 81 TORSION 4 5 6 17 1.1335252 64.9462086 82 TORSION 5 4 3 12 1.0866439 62.2601072 83 TORSION 5 6 1 8 -1.1362463 -65.1021155 84 TORSION 6 1 2 9 1.1300005 64.7442596 85 TORSION 6 5 4 13 -1.1300472 -64.7469365 86 TORSION 7 1 2 9 -1.0112458 -57.9401185 87 TORSION 7 1 2 10 1.0293460 58.9771793 88 TORSION 7 1 6 17 1.0063976 57.6623345 89 TORSION 7 1 6 18 -1.0354498 -59.3269042 90 TORSION 8 1 2 10 -1.0098381 -57.8594633 91 TORSION 8 1 6 18 1.0052676 57.5975915 92 TORSION 9 2 3 11 1.0170360 58.2718694 93 TORSION 10 2 3 11 -1.0111341 -57.9337146 94 TORSION 10 2 3 12 1.0595834 60.7096590 95 TORSION 11 3 4 13 -1.0169971 -58.2696403 96 TORSION 11 3 4 14 1.0111777 57.9362118 97 TORSION 12 3 4 14 -1.0595405 -60.7071981 98 TORSION 12 3 11 19 1.0518421 60.2661142 99 TORSION 12 3 11 20 -1.0518936 -60.2690649 100 TORSION 13 4 5 15 1.0112099 57.9380596 101 TORSION 14 4 5 15 -1.0293781 -58.9790233 102 TORSION 14 4 5 16 1.0098044 57.8575310 103 TORSION 15 5 6 17 -1.0064017 -57.6625693 104 TORSION 15 5 6 18 1.0354419 59.3264536 105 TORSION 16 5 6 18 -1.0052665 -57.5975283 106 PLA.BEND 1 2 3 11 -0.0145958 -0.8362788 107 PLA.BEND 1 6 5 15 0.0330208 1.8919532 108 PLA.BEND 2 1 6 18 -0.0314982 -1.8047147 109 PLA.BEND 2 3 4 14 0.0350870 2.0103393 110 PLA.BEND 2 3 11 19 -0.0242014 -1.3866374 111 PLA.BEND 3 2 1 7 0.0262134 1.5019160 112 PLA.BEND 3 4 5 15 -0.0262279 -1.5027507 113 PLA.BEND 4 3 2 10 -0.0350481 -2.0081102 114 PLA.BEND 4 3 11 20 0.0241541 1.3839303 115 PLA.BEND 4 5 6 18 0.0315032 1.8050015 116 PLA.BEND 5 4 3 11 0.0146137 0.8373020 117 PLA.BEND 5 6 1 7 -0.0330239 -1.8921317 118 PLA.BEND 6 1 2 10 0.0270484 1.5497593 119 PLA.BEND 6 5 4 14 -0.0270884 -1.5520505 120 PLA.BEND 8 1 2 9 0.0860994 4.9331328 121 PLA.BEND 8 1 6 17 -0.0892187 -5.1118531 122 PLA.BEND 9 2 3 12 -0.0510216 -2.9233201 123 PLA.BEND 12 3 4 13 0.0513357 2.9413208 124 PLA.BEND 12 3 11 21 -0.0000244 -0.0013961 125 PLA.BEND 13 4 5 16 -0.0860736 -4.9316545 126 PLA.BEND 16 5 6 17 0.0892236 5.1121352 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5305403 * 2.5396532 * 2.9457695 * 2 C 1.5305403 * 0.0000000 1.5315532 * 2.5120765 * 3 C 2.5396532 * 1.5315532 * 0.0000000 1.5315607 * 4 C 2.9457695 * 2.5120765 * 1.5315607 * 0.0000000 5 C 2.5218068 * 2.9457625 * 2.5396628 * 1.5305482 * 6 C 1.5301186 * 2.5244135 * 2.9718126 * 2.5244249 * 7 H 1.0965712 * 2.1692584 * 3.4884061 3.9426639 8 H 1.0992916 * 2.1576551 * 2.8146542 * 3.3528532 9 H 2.1604070 * 1.1009913 * 2.1526887 * 2.7833699 * 10 H 2.1715207 * 1.0977620 * 2.1651129 * 3.4659776 11 C 3.8938171 2.5267890 * 1.5268368 * 2.5267984 * 12 H 2.7723978 * 2.1410058 * 1.1019157 * 2.1410105 * 13 H 3.3508076 2.7833998 * 2.1527041 * 1.1009912 * 14 H 3.9452792 3.4659746 2.1651182 * 1.0977621 * 15 H 3.4761065 3.9426558 3.4884183 2.1692690 * 16 H 2.7964379 * 3.3528512 2.8146685 * 2.1576608 * 17 H 2.1569967 * 2.7974949 * 3.3730026 2.7975118 * 18 H 2.1706952 * 3.4782024 3.9698614 3.4782091 19 H 4.7088168 3.4853090 2.1770976 * 2.7733846 * 20 H 4.2071005 2.7733458 * 2.1770910 * 3.4853140 21 H 4.2041336 2.7908938 * 2.1672436 * 2.7908791 * C C H H 1 C 2.5218068 * 1.5301186 * 1.0965712 * 1.0992916 * 2 C 2.9457625 * 2.5244135 * 2.1692584 * 2.1576551 * 3 C 2.5396628 * 2.9718126 * 3.4884061 2.8146542 * 4 C 1.5305482 * 2.5244249 * 3.9426639 3.3528532 5 C 0.0000000 1.5301157 * 3.4761057 2.7964445 * 6 C 1.5301157 * 0.0000000 2.1705619 * 2.1575354 * 7 H 3.4761057 2.1705619 * 0.0000000 1.7612433 * 8 H 2.7964445 * 2.1575354 * 1.7612433 * 0.0000000 9 H 3.3507604 2.7987268 * 2.4841312 * 3.0646263 10 H 3.9452885 3.4790031 2.5052468 * 2.4832419 * 11 C 3.8938295 4.3821527 4.6905845 4.2182097 12 H 2.7724122 * 3.3322914 3.7717738 2.5961131 * 13 H 2.1604220 * 2.7987726 * 4.1708087 4.0264828 14 H 2.1715161 * 3.4790035 4.9839493 4.1768722 15 H 1.0965709 * 2.1705598 * 4.3147021 3.7966083 16 H 1.0992922 * 2.1575255 * 3.7966007 2.6217872 * 17 H 2.1569951 * 1.0993606 * 2.4810052 * 3.0616576 18 H 2.1706869 * 1.0965221 * 2.5090095 * 2.4814456 * 19 H 4.2071430 5.0092217 5.6048221 4.9142228 20 H 4.7088210 5.0091964 4.8744760 4.4157758 21 H 4.2041256 4.5542932 4.8720917 4.7659690 H H C H 1 C 2.1604070 * 2.1715207 * 3.8938171 2.7723978 * 2 C 1.1009913 * 1.0977620 * 2.5267890 * 2.1410058 * 3 C 2.1526887 * 2.1651129 * 1.5268368 * 1.1019157 * 4 C 2.7833699 * 3.4659776 2.5267984 * 2.1410105 * 5 C 3.3507604 3.9452885 3.8938295 2.7724122 * 6 C 2.7987268 * 3.4790031 4.3821527 3.3322914 7 H 2.4841312 * 2.5052468 * 4.6905845 3.7717738 8 H 3.0646263 2.4832419 * 4.2182097 2.5961131 * 9 H 0.0000000 1.7630866 * 2.7395137 * 3.0488048 10 H 1.7630866 * 0.0000000 2.7534354 * 2.4724004 * 11 C 2.7395137 * 2.7534354 * 0.0000000 2.1455756 * 12 H 3.0488048 2.4724004 * 2.1455756 * 0.0000000 13 H 2.6014533 * 3.7816639 2.7395172 * 3.0488143 14 H 3.7816462 4.3023805 2.7534642 * 2.4723871 * 15 H 4.1707558 4.9839544 4.6906027 3.7717911 16 H 4.0264472 4.1768972 4.2182289 2.5961347 * 17 H 2.6220142 * 3.7969802 4.5643793 4.0087565 18 H 3.7990404 4.3166319 5.4294929 4.1516547 19 H 3.7535335 3.7570341 1.0953602 * 2.4953088 * 20 H 3.0780713 2.5463382 * 1.0953589 * 2.4953206 * 21 H 2.5488992 * 3.1232816 1.0964955 * 3.0633675 H H H H 1 C 3.3508076 3.9452792 3.4761065 2.7964379 * 2 C 2.7833998 * 3.4659746 3.9426558 3.3528512 3 C 2.1527041 * 2.1651182 * 3.4884183 2.8146685 * 4 C 1.1009912 * 1.0977621 * 2.1692690 * 2.1576608 * 5 C 2.1604220 * 2.1715161 * 1.0965709 * 1.0992922 * 6 C 2.7987726 * 3.4790035 2.1705598 * 2.1575255 * 7 H 4.1708087 4.9839493 4.3147021 3.7966007 8 H 4.0264828 4.1768722 3.7966083 2.6217872 * 9 H 2.6014533 * 3.7816462 4.1707558 4.0264472 10 H 3.7816639 4.3023805 4.9839544 4.1768972 11 C 2.7395172 * 2.7534642 * 4.6906027 4.2182289 12 H 3.0488143 2.4723871 * 3.7717911 2.5961347 * 13 H 0.0000000 1.7630859 * 2.4841396 * 3.0646359 14 H 1.7630859 * 0.0000000 2.5052565 * 2.4832214 * 15 H 2.4841396 * 2.5052565 * 0.0000000 1.7612417 * 16 H 3.0646359 2.4832214 * 1.7612417 * 0.0000000 17 H 2.6220718 * 3.7969997 2.4810058 * 3.0616510 18 H 3.7990794 4.3166221 2.5089978 * 2.4814268 * 19 H 3.0781013 2.5464020 * 4.8745350 4.4158151 20 H 3.7535275 3.7570667 5.6048320 4.9142446 21 H 2.5488773 * 3.1232852 4.8720816 4.7659685 H H H H 1 C 2.1569967 * 2.1706952 * 4.7088168 4.2071005 2 C 2.7974949 * 3.4782024 3.4853090 2.7733458 * 3 C 3.3730026 3.9698614 2.1770976 * 2.1770910 * 4 C 2.7975118 * 3.4782091 2.7733846 * 3.4853140 5 C 2.1569951 * 2.1706869 * 4.2071430 4.7088210 6 C 1.0993606 * 1.0965221 * 5.0092217 5.0091964 7 H 2.4810052 * 2.5090095 * 5.6048221 4.8744760 8 H 3.0616576 2.4814456 * 4.9142228 4.4157758 9 H 2.6220142 * 3.7990404 3.7535335 3.0780713 10 H 3.7969802 4.3166319 3.7570341 2.5463382 * 11 C 4.5643793 5.4294929 1.0953602 * 1.0953589 * 12 H 4.0087565 4.1516547 2.4953088 * 2.4953206 * 13 H 2.6220718 * 3.7990794 3.0781013 3.7535275 14 H 3.7969997 4.3166221 2.5464020 * 3.7570667 15 H 2.4810058 * 2.5089978 * 4.8745350 5.6048320 16 H 3.0616510 2.4814268 * 4.4158151 4.9142446 17 H 0.0000000 1.7620529 * 5.2494714 5.2494363 18 H 1.7620529 * 0.0000000 6.0182058 6.0181829 19 H 5.2494714 6.0182058 0.0000000 1.7737685 * 20 H 5.2494363 6.0181829 1.7737685 * 0.0000000 21 H 4.4686091 5.6470184 1.7726042 * 1.7726058 * H 1 C 4.2041336 2 C 2.7908938 * 3 C 2.1672436 * 4 C 2.7908791 * 5 C 4.2041256 6 C 4.5542932 7 H 4.8720917 8 H 4.7659690 9 H 2.5488992 * 10 H 3.1232816 11 C 1.0964955 * 12 H 3.0633675 13 H 2.5488773 * 14 H 3.1232852 15 H 4.8720816 16 H 4.7659685 17 H 4.4686091 18 H 5.6470184 19 H 1.7726042 * 20 H 1.7726058 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 106.9 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 107.7 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 112.13%, TOTAL = 99.28% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 6.00041801E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62472E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6317 - H 17 Y, SHELL 82, AO 220 0.6168 - H 18 Y, SHELL 86, AO 226 0.6100 - H 21 Z, SHELL 98, AO 245 0.6076 - H 12 Y, SHELL 62, AO 190 0.5934 - H 8 Z, SHELL 44, AO 150 0.5933 - H 16 Z, SHELL 78, AO 215 0.5929 - H 21 Y, SHELL 98, AO 244 0.5738 - H 9 Z, SHELL 48, AO 156 0.5738 - H 13 Z, SHELL 66, AO 197 0.5648 - H 9 Y, SHELL 48, AO 155 0.5648 - H 13 Y, SHELL 66, AO 196 0.5617 - H 8 Y, SHELL 44, AO 149 0.5617 - H 16 Y, SHELL 78, AO 214 0.5486 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4806 - H 18 X, SHELL 86, AO 225 0.4553 - C 3 XZ, SHELL 18, AO 68 0.4424 - H 20 X, SHELL 94, AO 237 0.4424 - H 19 X, SHELL 90, AO 231 0.4400 - C 3 XY, SHELL 18, AO 67 0.4344 - C 5 XZ, SHELL 30, AO 114 0.4344 - C 1 XZ, SHELL 6, AO 22 0.4334 - C 6 XY, SHELL 36, AO 136 0.4324 - C 2 XZ, SHELL 12, AO 45 0.4324 - C 4 XZ, SHELL 24, AO 91 0.4304 - H 7 X, SHELL 40, AO 142 0.4304 - H 15 X, SHELL 74, AO 207 0.4290 - H 10 X, SHELL 52, AO 160 0.4290 - H 14 X, SHELL 70, AO 201 0.4238 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4197 - C 4 X, SHELL 20, AO 72 0.4197 - C 2 X, SHELL 8, AO 26 0.4195 - C 5 X, SHELL 26, AO 95 0.4195 - C 1 X, SHELL 2, AO 3 0.4187 - C 6 X, SHELL 32, AO 118 0.4146 - C 3 X, SHELL 14, AO 49 0.4122 - C 6 Z, SHELL 32, AO 120 0.4109 - C 1 Y, SHELL 2, AO 4 0.4109 - C 5 Y, SHELL 26, AO 96 0.4108 - C 4 Y, SHELL 20, AO 73 0.4108 - C 2 Y, SHELL 8, AO 27 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4089 - C 5 Z, SHELL 26, AO 97 0.4089 - C 1 Z, SHELL 2, AO 5 0.4086 - C 6 Y, SHELL 32, AO 119 0.4077 - C 11 Z, SHELL 54, AO 167 0.4069 - C 3 Y, SHELL 14, AO 50 0.4066 - C 4 Z, SHELL 20, AO 74 0.4066 - C 2 Z, SHELL 8, AO 28 0.4056 - C 11 XZ, SHELL 58, AO 184 0.4007 - C 3 Z, SHELL 14, AO 51 0.3796 - C 2 XY, SHELL 12, AO 44 0.3795 - C 4 XY, SHELL 24, AO 90 0.3745 - C 1 XY, SHELL 6, AO 21 0.3745 - C 5 XY, SHELL 30, AO 113 0.3702 - H 7 Z, SHELL 40, AO 144 0.3702 - H 15 Z, SHELL 74, AO 209 0.3618 - H 14 Z, SHELL 70, AO 203 0.3618 - H 10 Z, SHELL 52, AO 162 0.3599 - H 20 Z, SHELL 94, AO 239 0.3599 - H 19 Z, SHELL 90, AO 233 0.3519 - C 6 YZ, SHELL 36, AO 138 0.3517 - C 11 XY, SHELL 58, AO 183 0.3380 - C 3 YZ, SHELL 18, AO 69 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3117 - H 18 S, SHELL 83, AO 222 0.3117 - H 15 S, SHELL 71, AO 204 0.3117 - H 7 S, SHELL 37, AO 139 0.3100 - H 14 S, SHELL 67, AO 198 0.3100 - H 10 S, SHELL 49, AO 157 0.3077 - H 17 S, SHELL 79, AO 216 0.3067 - H 16 S, SHELL 75, AO 210 0.3067 - H 8 S, SHELL 41, AO 145 0.3057 - H 13 S, SHELL 63, AO 192 0.3057 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2973 - C 1 YZ, SHELL 6, AO 23 0.2973 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2010 - H 19 Y, SHELL 90, AO 232 0.2010 - H 20 Y, SHELL 94, AO 238 0.1932 - H 14 Y, SHELL 70, AO 202 0.1932 - H 10 Y, SHELL 52, AO 161 0.1928 - H 15 Y, SHELL 74, AO 208 0.1928 - H 7 Y, SHELL 40, AO 143 0.1534 - H 18 Z, SHELL 86, AO 227 0.1486 - H 21 X, SHELL 98, AO 243 0.1480 - H 13 X, SHELL 66, AO 195 0.1480 - H 9 X, SHELL 48, AO 154 0.1480 - H 16 X, SHELL 78, AO 213 0.1480 - H 8 X, SHELL 44, AO 148 0.1466 - H 17 X, SHELL 82, AO 219 0.1459 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1314 - C 3 S, SHELL 14, AO 48 0.1255 - C 11 ZZ, SHELL 58, AO 182 0.1197 - C 6 YY, SHELL 36, AO 134 0.1193 - C 5 ZZ, SHELL 30, AO 112 0.1193 - C 1 ZZ, SHELL 6, AO 20 0.1174 - C 3 YY, SHELL 18, AO 65 0.1173 - C 4 ZZ, SHELL 24, AO 89 0.1173 - C 2 ZZ, SHELL 12, AO 43 0.1140 - C 3 ZZ, SHELL 18, AO 66 0.1114 - C 11 YY, SHELL 58, AO 181 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1096 - C 5 YY, SHELL 30, AO 111 0.1096 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9900E-01 - C 5 XX, SHELL 30, AO 110 0.9900E-01 - C 1 XX, SHELL 6, AO 18 0.9854E-01 - C 6 ZZ, SHELL 36, AO 135 0.9851E-01 - C 4 XX, SHELL 24, AO 87 0.9851E-01 - C 2 XX, SHELL 12, AO 41 0.9794E-01 - C 6 XX, SHELL 36, AO 133 0.9383E-01 - C 6 Y, SHELL 33, AO 123 0.9358E-01 - C 3 Y, SHELL 15, AO 54 0.9270E-01 - C 3 XX, SHELL 18, AO 64 0.9161E-01 - C 11 S, SHELL 55, AO 168 0.8621E-01 - C 3 Z, SHELL 15, AO 55 0.8533E-01 - C 5 Z, SHELL 27, AO 101 0.8533E-01 - C 1 Z, SHELL 3, AO 9 0.8347E-01 - C 4 Z, SHELL 21, AO 78 0.8346E-01 - C 2 Z, SHELL 9, AO 32 0.7716E-01 - C 6 S, SHELL 33, AO 121 0.7635E-01 - C 5 S, SHELL 27, AO 98 0.7635E-01 - C 1 S, SHELL 3, AO 6 0.7559E-01 - C 4 S, SHELL 21, AO 75 0.7558E-01 - C 2 S, SHELL 9, AO 29 0.7459E-01 - C 11 Z, SHELL 55, AO 171 0.7254E-01 - C 3 S, SHELL 15, AO 52 0.7201E-01 - C 4 Y, SHELL 21, AO 77 0.7201E-01 - C 2 Y, SHELL 9, AO 31 0.7190E-01 - C 5 Y, SHELL 27, AO 100 0.7190E-01 - C 1 Y, SHELL 3, AO 8 0.6799E-01 - C 3 X, SHELL 15, AO 53 0.6641E-01 - C 6 Z, SHELL 33, AO 124 0.6601E-01 - C 6 X, SHELL 33, AO 122 0.6600E-01 - C 2 X, SHELL 9, AO 30 0.6600E-01 - C 4 X, SHELL 21, AO 76 0.6544E-01 - C 5 X, SHELL 27, AO 99 0.6544E-01 - C 1 X, SHELL 3, AO 7 0.6303E-01 - C 11 X, SHELL 55, AO 169 0.6168E-01 - C 11 Y, SHELL 55, AO 170 0.3519E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2689E-01 - H 21 S, SHELL 96, AO 241 0.2334E-01 - H 15 S, SHELL 72, AO 205 0.2334E-01 - H 7 S, SHELL 38, AO 140 0.2328E-01 - H 18 S, SHELL 84, AO 223 0.2290E-01 - H 14 S, SHELL 68, AO 199 0.2290E-01 - H 10 S, SHELL 50, AO 158 0.2214E-01 - H 17 S, SHELL 80, AO 217 0.2180E-01 - H 16 S, SHELL 76, AO 211 0.2180E-01 - H 8 S, SHELL 42, AO 146 0.2174E-01 - H 13 S, SHELL 64, AO 193 0.2174E-01 - H 9 S, SHELL 46, AO 152 0.2005E-01 - H 12 S, SHELL 60, AO 187 0.1931E-01 - C 11 Z, SHELL 56, AO 175 0.1652E-01 - C 6 X, SHELL 34, AO 126 0.1615E-01 - C 5 X, SHELL 28, AO 103 0.1615E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1518E-01 - C 6 Y, SHELL 34, AO 127 0.1431E-01 - C 2 X, SHELL 10, AO 34 0.1431E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1305E-01 - C 5 Y, SHELL 28, AO 104 0.1305E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1195E-01 - C 6 Z, SHELL 34, AO 128 0.1135E-01 - C 3 Y, SHELL 16, AO 58 0.1125E-01 - H 20 S, SHELL 93, AO 236 0.1124E-01 - H 19 S, SHELL 89, AO 230 0.1122E-01 - C 3 X, SHELL 16, AO 57 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.8414E-02 - H 18 S, SHELL 85, AO 224 0.8063E-02 - H 15 S, SHELL 73, AO 206 0.8063E-02 - H 7 S, SHELL 39, AO 141 0.7709E-02 - H 10 S, SHELL 51, AO 159 0.7709E-02 - H 14 S, SHELL 69, AO 200 0.7657E-02 - H 17 S, SHELL 81, AO 218 0.7121E-02 - C 3 Z, SHELL 16, AO 59 0.6969E-02 - H 21 S, SHELL 97, AO 242 0.6579E-02 - H 13 S, SHELL 65, AO 194 0.6579E-02 - H 9 S, SHELL 47, AO 153 0.6552E-02 - H 16 S, SHELL 77, AO 212 0.6551E-02 - H 8 S, SHELL 43, AO 147 0.6261E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3225E-02 - C 5 X, SHELL 29, AO 107 0.3224E-02 - C 1 X, SHELL 5, AO 15 0.2906E-02 - C 6 X, SHELL 35, AO 130 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2217E-02 - C 6 S, SHELL 34, AO 125 0.2129E-02 - C 5 S, SHELL 28, AO 102 0.2129E-02 - C 1 S, SHELL 4, AO 10 0.2059E-02 - C 4 S, SHELL 22, AO 79 0.2059E-02 - C 2 S, SHELL 10, AO 33 0.1828E-02 - C 3 S, SHELL 16, AO 56 0.1564E-02 - C 6 Z, SHELL 35, AO 132 0.1524E-02 - C 3 X, SHELL 17, AO 61 0.1239E-02 - C 1 Y, SHELL 5, AO 16 0.1239E-02 - C 5 Y, SHELL 29, AO 108 0.1214E-02 - C 4 Y, SHELL 23, AO 85 0.1214E-02 - C 2 Y, SHELL 11, AO 39 0.9400E-03 - C 11 Z, SHELL 57, AO 179 0.9089E-03 - C 6 Y, SHELL 35, AO 131 0.6910E-03 - C 5 Z, SHELL 29, AO 109 0.6910E-03 - C 1 Z, SHELL 5, AO 17 0.5740E-03 - C 3 Y, SHELL 17, AO 62 0.5334E-03 - C 4 Z, SHELL 23, AO 86 0.5334E-03 - C 2 Z, SHELL 11, AO 40 0.2859E-03 - C 3 Z, SHELL 17, AO 63 0.5695E-04 - C 11 S, SHELL 57, AO 176 0.4400E-04 - C 6 S, SHELL 35, AO 129 0.3515E-04 - C 4 S, SHELL 23, AO 83 0.3515E-04 - C 2 S, SHELL 11, AO 37 0.3356E-04 - C 3 S, SHELL 17, AO 60 0.3309E-04 - C 5 S, SHELL 29, AO 106 0.3309E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332219017 66472 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.77 , TOTAL = 116.7 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 9.84 , TOTAL = 117.5 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 99.29%, TOTAL = 99.28% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309046150 -273.309046150 0.010507565 0.000306803 0.000000000 1.000000000 2 1 0 -273.309049604 -0.000003453 0.003005884 0.000056911 0.000000000 1.000000000 3 2 0 -273.309049863 -0.000000260 0.000915707 0.000031758 0.000000000 1.000000000 4 3 0 -273.309049897 -0.000000034 0.000170429 0.000002720 0.000000000 1.000000000 5 4 0 -273.309049898 -0.000000001 0.000036173 0.000000826 0.000000000 1.000000000 6 5 0 -273.309049898 0.000000000 0.000014085 0.000000191 0.000000000 1.000000000 7 6 0 -273.309049898 0.000000000 0.000005658 0.000000040 0.000000000 1.000000000 8 7 0 -273.309049898 0.000000000 0.000000494 0.000000010 0.000000000 1.000000000 9 8 0 -273.309049898 0.000000000 0.000000220 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.77 SECONDS ( 1.75 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090498979 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.85 , TOTAL = 132.6 SECONDS ( 2.2 MIN) WALL CLOCK TIME: STEP = 16.07 , TOTAL = 133.6 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 98.64%, TOTAL = 99.21% Smallest alpha-alpha delta epsilon is: 0.49039855 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090498979 E(1)= 0.0 E(2)= -1.0705975540 E(MP2)= -274.3796474518 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.57 , TOTAL = 159.1 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 25.72 , TOTAL = 159.3 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 103.31%, TOTAL = 99.87% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.68 , TOTAL = 180.8 SECONDS ( 3.0 MIN) WALL CLOCK TIME: STEP = 19.01 , TOTAL = 178.3 SECONDS ( 3.0 MIN) CPU UTILIZATION: STEP = 114.08%, TOTAL = 101.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 180.9 SECONDS ( 3.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 178.5 SECONDS ( 3.0 MIN) CPU UTILIZATION: STEP = 98.16%, TOTAL = 101.38% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 201.5 SECONDS ( 3.4 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 198.7 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 101.86%, TOTAL = 101.43% NSERCH= 1 ENERGY= -274.3796475 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0006307 0.0005643 -0.0003997 2 C 6.0 -0.0006793 0.0004994 0.0003444 3 C 6.0 0.0008635 -0.0000021 -0.0001765 4 C 6.0 -0.0006774 -0.0005004 0.0003477 5 C 6.0 0.0006269 -0.0005614 -0.0004005 6 C 6.0 -0.0007517 -0.0000001 -0.0005665 7 H 1.0 -0.0002163 -0.0000859 0.0001060 8 H 1.0 -0.0000007 -0.0003555 0.0002089 9 H 1.0 -0.0000042 -0.0003445 -0.0001542 10 H 1.0 0.0001828 -0.0001099 -0.0000014 11 C 6.0 -0.0001385 -0.0000003 0.0004944 12 H 1.0 -0.0000275 0.0000032 -0.0000990 13 H 1.0 -0.0000050 0.0003440 -0.0001565 14 H 1.0 0.0001811 0.0001101 -0.0000018 15 H 1.0 -0.0002166 0.0000860 0.0001063 16 H 1.0 -0.0000008 0.0003543 0.0002096 17 H 1.0 0.0000395 0.0000000 0.0003692 18 H 1.0 0.0002451 0.0000002 0.0001084 19 H 1.0 -0.0000372 -0.0000381 -0.0001132 20 H 1.0 -0.0000370 0.0000380 -0.0001141 21 H 1.0 0.0000229 -0.0000013 -0.0001114 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 0.0002932 -0.0000014 2 SYM.CRD. 1.4506697 0.0001411 3 SYM.CRD. -1.9098018 0.0000936 4 SYM.CRD. -0.1244637 0.0000471 5 SYM.CRD. -0.0019477 0.0000004 6 SYM.CRD. 2.9025863 -0.0000202 7 SYM.CRD. -0.0175793 0.0000024 8 SYM.CRD. 1.2821310 -0.0001187 9 SYM.CRD. 2.0740373 -0.0001294 10 SYM.CRD. -0.0051952 0.0000015 11 SYM.CRD. -0.0101341 -0.0000010 12 SYM.CRD. -0.7809019 0.0000030 13 SYM.CRD. 0.0033908 -0.0000012 14 SYM.CRD. 0.0118530 0.0000003 15 SYM.CRD. 0.5654416 0.0000004 16 SYM.CRD. -0.2658112 0.0000085 17 SYM.CRD. -0.0074320 0.0000040 18 SYM.CRD. -0.1912792 -0.0000355 19 SYM.CRD. 0.0002216 -0.0000005 20 SYM.CRD. -0.8453817 -0.0000622 21 SYM.CRD. 0.0006849 -0.0000020 22 SYM.CRD. 0.8685602 -0.0000424 23 SYM.CRD. 2.3305127 -0.0001164 24 SYM.CRD. -0.4489742 0.0000351 25 SYM.CRD. 0.0126805 -0.0000014 26 SYM.CRD. -0.0143625 0.0000053 27 SYM.CRD. 0.0157387 0.0000683 28 SYM.CRD. -0.0127738 0.0000007 29 SYM.CRD. -0.1451121 0.0000154 30 SYM.CRD. 0.0953595 -0.0000105 31 SYM.CRD. -0.0827150 0.0000096 32 SYM.CRD. 2.2290646 -0.0002187 33 SYM.CRD. 0.0198714 -0.0000010 34 SYM.CRD. 0.1038202 -0.0000548 35 SYM.CRD. 0.0009009 0.0000011 36 SYM.CRD. 0.0465982 0.0000227 37 SYM.CRD. 0.0637120 0.0001185 38 SYM.CRD. -0.0562378 -0.0000402 39 SYM.CRD. 0.0086062 0.0000371 40 SYM.CRD. 0.0423700 0.0001922 41 SYM.CRD. 0.0061437 0.0000357 42 SYM.CRD. 0.0632435 0.0003667 43 SYM.CRD. 0.0003459 0.0000013 44 SYM.CRD. -0.0402705 -0.0001388 45 SYM.CRD. -0.0000123 0.0000010 46 SYM.CRD. -0.0165771 -0.0006053 47 SYM.CRD. 0.0002556 0.0000088 48 SYM.CRD. 0.0146188 -0.0001097 49 SYM.CRD. 0.0016760 -0.0000093 50 SYM.CRD. 0.0147128 -0.0001725 51 SYM.CRD. -0.0000847 -0.0000009 52 SYM.CRD. 0.0194823 -0.0002000 53 SYM.CRD. 0.0095422 -0.0001341 54 SYM.CRD. -0.0000157 -0.0000006 55 SYM.CRD. 0.0239120 -0.0001882 56 SYM.CRD. 0.0001022 -0.0000005 57 SYM.CRD. 0.0164486 -0.0004855 MAXIMUM GRADIENT = 0.0006053 RMS GRADIENT = 0.0001381 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000177708 PREDICTED ENERGY CHANGE WAS -0.0000140174 RATIO= 1.268 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006577 RADIUS OF STEP TAKEN= 0.00658 CURRENT TRUST RADIUS= 0.42426 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 0.00000135 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00102317 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 201.5 SECONDS ( 3.4 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 198.7 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 336.81%, TOTAL = 101.44% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.2135125486 -1.2614462591 1.1772997466 C 6.0 0.1726145473 -1.2563383663 -0.3043006568 C 6.0 -0.3266758094 0.0000003559 -1.0247195138 C 6.0 0.1726242641 1.2563479071 -0.3043057145 C 6.0 -0.2134814905 1.2614416472 1.1773074581 C 6.0 0.2906313949 -0.0000076120 1.8829977051 H 1.0 0.1828537955 -2.1577672525 1.6689247044 H 1.0 -1.3082516388 -1.3108121052 1.2644663404 H 1.0 1.2691389136 -1.3002214220 -0.3941933158 H 1.0 -0.2204298840 -2.1510629080 -0.8042294478 C 6.0 0.0861565811 0.0000006469 -2.4952774852 H 1.0 -1.4274304850 -0.0000027923 -0.9732477663 H 1.0 1.2691475612 1.3002670884 -0.3942068235 H 1.0 -0.2204491601 2.1510718230 -0.8042093834 H 1.0 0.1829015272 2.1577529319 1.6689355146 H 1.0 -1.3082187435 1.3108200977 1.2644978578 H 1.0 1.3899938344 -0.0000222067 1.8789018997 H 1.0 -0.0221923446 -0.0000006365 2.9338324325 H 1.0 -0.2946237366 0.8871825135 -3.0126527568 H 1.0 -0.2945847455 -0.8872120631 -3.0126232521 H 1.0 1.1791883540 0.0000305420 -2.5830582169 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8933552 1.5310976 2 STRETCH 1 6 2.8928233 1.5308162 3 STRETCH 1 7 2.0719817 1.0964455 4 STRETCH 1 8 2.0774002 1.0993128 5 STRETCH 2 3 2.8948490 1.5318881 6 STRETCH 2 9 2.0807353 1.1010777 7 STRETCH 2 10 2.0743519 1.0976997 8 STRETCH 3 4 2.8948642 1.5318961 9 STRETCH 3 11 2.8863804 1.5274067 10 STRETCH 3 12 2.0823978 1.1019574 11 STRETCH 4 5 2.8933683 1.5311046 12 STRETCH 4 13 2.0807373 1.1010788 13 STRETCH 4 14 2.0743489 1.0976982 14 STRETCH 5 6 2.8928138 1.5308111 15 STRETCH 5 15 2.0719807 1.0964450 16 STRETCH 5 16 2.0774013 1.0993134 17 STRETCH 6 17 2.0775083 1.0993701 18 STRETCH 6 18 2.0719124 1.0964088 19 STRETCH 11 19 2.0698864 1.0953367 20 STRETCH 11 20 2.0698816 1.0953342 21 STRETCH 11 21 2.0721809 1.0965509 22 BEND 1 2 3 1.9558597 112.0625070 23 BEND 1 2 9 1.9071160 109.2696992 24 BEND 1 2 10 1.9259038 110.3461592 25 BEND 1 6 5 1.9369933 110.9815424 26 BEND 1 6 17 1.9045580 109.1231371 27 BEND 1 6 18 1.9260993 110.3573591 28 BEND 2 1 6 1.9393738 111.1179358 29 BEND 2 1 7 1.9235101 110.2090082 30 BEND 2 1 8 1.9050019 109.1485713 31 BEND 2 3 4 1.9232591 110.1946317 32 BEND 2 3 11 1.9440903 111.3881708 33 BEND 2 3 12 1.8792721 107.6743590 34 BEND 3 2 9 1.8953388 108.5949148 35 BEND 3 2 10 1.9151518 109.7301163 36 BEND 3 4 5 1.9558516 112.0620396 37 BEND 3 4 13 1.8953682 108.5965964 38 BEND 3 4 14 1.9151564 109.7303798 39 BEND 3 11 19 1.9399250 111.1495128 40 BEND 3 11 20 1.9399080 111.1485424 41 BEND 3 11 21 1.9246209 110.2726557 42 BEND 4 3 11 1.9440827 111.3877329 43 BEND 4 3 12 1.8792821 107.6749353 44 BEND 4 5 6 1.9393908 111.1189079 45 BEND 4 5 15 1.9235087 110.2089284 46 BEND 4 5 16 1.9050075 109.1488908 47 BEND 5 4 13 1.9071080 109.2692396 48 BEND 5 4 14 1.9258893 110.3453307 49 BEND 5 6 17 1.9045609 109.1233001 50 BEND 5 6 18 1.9260903 110.3568469 51 BEND 6 1 7 1.9260977 110.3572670 52 BEND 6 1 8 1.9054169 109.1723469 53 BEND 6 5 15 1.9261008 110.3574481 54 BEND 6 5 16 1.9053961 109.1711528 55 BEND 7 1 8 1.8626567 106.7223672 56 BEND 9 2 10 1.8618004 106.6733034 57 BEND 11 3 12 1.8912099 108.3583444 58 BEND 13 4 14 1.8617980 106.6731683 59 BEND 15 5 16 1.8626521 106.7221041 60 BEND 17 6 18 1.8638588 106.7912410 61 BEND 19 11 20 1.8882282 108.1875060 62 BEND 19 11 21 1.8846097 107.9801837 63 BEND 20 11 21 1.8846219 107.9808791 64 TORSION 1 2 3 4 0.9586553 54.9269018 65 TORSION 1 2 3 12 -1.0864636 -62.2497762 66 TORSION 1 6 5 4 -0.9666102 -55.3826848 67 TORSION 1 6 5 16 1.1353952 65.0533538 68 TORSION 2 1 6 5 0.9666194 55.3832126 69 TORSION 2 1 6 17 -1.1327818 -64.9036179 70 TORSION 2 3 4 5 -0.9586316 -54.9255445 71 TORSION 2 3 4 13 1.1497507 65.8758612 72 TORSION 2 3 11 20 1.0119381 57.9797800 73 TORSION 2 3 11 21 -1.0775418 -61.7385963 74 TORSION 3 2 1 6 -0.9724077 -55.7148552 75 TORSION 3 2 1 8 1.1298390 64.7350089 76 TORSION 3 4 5 6 0.9723755 55.7130131 77 TORSION 3 4 5 16 -1.1298596 -64.7361871 78 TORSION 4 3 2 9 -1.1497225 -65.8742441 79 TORSION 4 3 11 19 -1.0119937 -57.9829694 80 TORSION 4 3 11 21 1.0774819 61.7351634 81 TORSION 4 5 6 17 1.1327894 64.9040490 82 TORSION 5 4 3 12 1.0864810 62.2507758 83 TORSION 5 6 1 8 -1.1353820 -65.0525949 84 TORSION 6 1 2 9 1.1291408 64.6950036 85 TORSION 6 5 4 13 -1.1291992 -64.6983473 86 TORSION 7 1 2 9 -1.0115629 -57.9582839 87 TORSION 7 1 2 10 1.0302689 59.0300617 88 TORSION 7 1 6 17 1.0064271 57.6640265 89 TORSION 7 1 6 18 -1.0364978 -59.3869514 90 TORSION 8 1 2 10 -1.0099660 -57.8667867 91 TORSION 8 1 6 18 1.0054771 57.6095966 92 TORSION 9 2 3 11 1.0171067 58.2759197 93 TORSION 10 2 3 11 -1.0118053 -57.9721751 94 TORSION 10 2 3 12 1.0594320 60.7009831 95 TORSION 11 3 4 13 -1.0170829 -58.2745554 96 TORSION 11 3 4 14 1.0118455 57.9744746 97 TORSION 12 3 4 14 -1.0593937 -60.6987885 98 TORSION 12 3 11 19 1.0520910 60.2803749 99 TORSION 12 3 11 20 -1.0521389 -60.2831160 100 TORSION 13 4 5 15 1.0115192 57.9557806 101 TORSION 14 4 5 15 -1.0302966 -59.0316463 102 TORSION 14 4 5 16 1.0099352 57.8650256 103 TORSION 15 5 6 17 -1.0064317 -57.6642875 104 TORSION 15 5 6 18 1.0364898 59.3864907 105 TORSION 16 5 6 18 -1.0054691 -57.6091342 106 PLA.BEND 1 2 3 11 -0.0149286 -0.8553470 107 PLA.BEND 1 6 5 15 0.0333894 1.9130705 108 PLA.BEND 2 1 6 18 -0.0318223 -1.8232809 109 PLA.BEND 2 3 4 14 0.0348055 1.9942099 110 PLA.BEND 2 3 11 19 -0.0236734 -1.3563864 111 PLA.BEND 3 2 1 7 0.0263952 1.5123351 112 PLA.BEND 3 4 5 15 -0.0264115 -1.5132684 113 PLA.BEND 4 3 2 10 -0.0347637 -1.9918146 114 PLA.BEND 4 3 11 20 0.0236216 1.3534208 115 PLA.BEND 4 5 6 18 0.0318258 1.8234848 116 PLA.BEND 5 4 3 11 0.0149465 0.8563734 117 PLA.BEND 5 6 1 7 -0.0333921 -1.9132239 118 PLA.BEND 6 1 2 10 0.0274063 1.5702674 119 PLA.BEND 6 5 4 14 -0.0274456 -1.5725192 120 PLA.BEND 8 1 2 9 0.0848143 4.8595035 121 PLA.BEND 8 1 6 17 -0.0880080 -5.0424844 122 PLA.BEND 9 2 3 12 -0.0504665 -2.8915149 123 PLA.BEND 12 3 4 13 0.0507537 2.9079745 124 PLA.BEND 12 3 11 21 -0.0000247 -0.0014164 125 PLA.BEND 13 4 5 16 -0.0847961 -4.8584590 126 PLA.BEND 16 5 6 17 0.0880195 5.0431461 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5310976 * 2.5402642 * 2.9467853 * 2 C 1.5310976 * 0.0000000 1.5318881 * 2.5126863 * 3 C 2.5402642 * 1.5318881 * 0.0000000 1.5318961 * 4 C 2.9467853 * 2.5126863 * 1.5318961 * 0.0000000 5 C 2.5228879 * 2.9467692 * 2.5402696 * 1.5311046 * 6 C 1.5308162 * 2.5251869 * 2.9725221 * 2.5252032 * 7 H 1.0964455 * 2.1694002 * 3.4887391 3.9433394 8 H 1.0993128 * 2.1579995 * 2.8146212 * 3.3532596 9 H 2.1608677 * 1.1010777 * 2.1528503 * 2.7832483 * 10 H 2.1720782 * 1.0976997 * 2.1649428 * 3.4662464 11 C 3.8947238 2.5271015 * 1.5274067 * 2.5271016 * 12 H 2.7730292 * 2.1414979 * 1.1019574 * 2.1415125 * 13 H 3.3511624 2.7832893 * 2.1528799 * 1.1010788 * 14 H 3.9461001 3.4662447 2.1649520 * 1.0976982 * 15 H 3.4770351 3.9433217 3.4887451 2.1694049 * 16 H 2.7968803 * 3.3532519 2.8146387 * 2.1580102 * 17 H 2.1574682 * 2.7976269 * 3.3731250 2.7976508 * 18 H 2.1710034 * 3.4787699 3.9702448 3.4787791 19 H 4.7094465 3.4854217 2.1771537 * 2.7730394 * 20 H 4.2073838 2.7730021 * 2.1771396 * 3.4854150 21 H 4.2037164 2.7900519 * 2.1670363 * 2.7900211 * C C H H 1 C 2.5228879 * 1.5308162 * 1.0964455 * 1.0993128 * 2 C 2.9467692 * 2.5251869 * 2.1694002 * 2.1579995 * 3 C 2.5402696 * 2.9725221 * 3.4887391 2.8146212 * 4 C 1.5311046 * 2.5252032 * 3.9433394 3.3532596 5 C 0.0000000 1.5308111 * 3.4770330 2.7968925 * 6 C 1.5308111 * 0.0000000 2.1710297 * 2.1580585 * 7 H 3.4770330 2.1710297 * 0.0000000 1.7619066 * 8 H 2.7968925 * 2.1580585 * 1.7619066 * 0.0000000 9 H 3.3511036 2.7988626 * 2.4843221 * 3.0649969 10 H 3.9461024 3.4798581 2.5058280 * 2.4837230 * 11 C 3.8947268 4.3830473 4.6910439 4.2188005 12 H 2.7730492 * 3.3331479 3.7722723 2.5961104 * 13 H 2.1608687 * 2.7989049 * 4.1706771 4.0264026 14 H 2.1720726 * 3.4798603 4.9844899 4.1770054 15 H 1.0964450 * 2.1710272 * 4.3155202 3.7971142 16 H 1.0993134 * 2.1580392 * 3.7970984 2.6216322 * 17 H 2.1574659 * 1.0993701 * 2.4813587 * 3.0620630 18 H 2.1709924 * 1.0964088 * 2.5095801 * 2.4817249 * 19 H 4.2074245 5.0096929 5.6050755 4.9145060 20 H 4.7094384 5.0096621 4.8743358 4.4159317 21 H 4.2036933 4.5535908 4.8711531 4.7654078 H H C H 1 C 2.1608677 * 2.1720782 * 3.8947238 2.7730292 * 2 C 1.1010777 * 1.0976997 * 2.5271015 * 2.1414979 * 3 C 2.1528503 * 2.1649428 * 1.5274067 * 1.1019574 * 4 C 2.7832483 * 3.4662464 2.5271016 * 2.1415125 * 5 C 3.3511036 3.9461024 3.8947268 2.7730492 * 6 C 2.7988626 * 3.4798581 4.3830473 3.3331479 7 H 2.4843221 * 2.5058280 * 4.6910439 3.7722723 8 H 3.0649969 2.4837230 * 4.2188005 2.5961104 * 9 H 0.0000000 1.7637676 * 2.7394487 * 3.0491571 10 H 1.7637676 * 0.0000000 2.7533095 * 2.4723425 * 11 C 2.7394487 * 2.7533095 * 0.0000000 2.1465135 * 12 H 3.0491571 2.4723425 * 2.1465135 * 0.0000000 13 H 2.6004885 * 3.7813540 2.7394632 * 3.0491840 14 H 3.7813240 4.3021347 2.7533299 * 2.4723470 * 15 H 4.1706113 4.9844874 4.6910473 3.7722952 16 H 4.0263590 4.1770266 4.2188198 2.5961459 * 17 H 2.6214663 * 3.7973194 4.5643660 4.0090694 18 H 3.7991928 4.3173457 5.4301910 4.1521043 19 H 3.7531879 3.7568036 1.0953367 * 2.4959010 * 20 H 3.0776588 2.5455493 * 1.0953342 * 2.4959031 * 21 H 2.5475235 * 3.1225576 1.0965509 * 3.0636500 H H H H 1 C 3.3511624 3.9461001 3.4770351 2.7968803 * 2 C 2.7832893 * 3.4662447 3.9433217 3.3532519 3 C 2.1528799 * 2.1649520 * 3.4887451 2.8146387 * 4 C 1.1010788 * 1.0976982 * 2.1694049 * 2.1580102 * 5 C 2.1608687 * 2.1720726 * 1.0964450 * 1.0993134 * 6 C 2.7989049 * 3.4798603 2.1710272 * 2.1580392 * 7 H 4.1706771 4.9844899 4.3155202 3.7970984 8 H 4.0264026 4.1770054 3.7971142 2.6216322 * 9 H 2.6004885 * 3.7813240 4.1706113 4.0263590 10 H 3.7813540 4.3021347 4.9844874 4.1770266 11 C 2.7394632 * 2.7533299 * 4.6910473 4.2188198 12 H 3.0491840 2.4723470 * 3.7722952 2.5961459 * 13 H 0.0000000 1.7637656 * 2.4843045 * 3.0650008 14 H 1.7637656 * 0.0000000 2.5058296 * 2.4837100 * 15 H 2.4843045 * 2.5058296 * 0.0000000 1.7619037 * 16 H 3.0650008 2.4837100 * 1.7619037 * 0.0000000 17 H 2.6215223 * 3.7973436 2.4813608 * 3.0620501 18 H 3.7992236 4.3173343 2.5095673 * 2.4816915 * 19 H 3.0777067 2.5456119 * 4.8743870 4.4159779 20 H 3.7531891 3.7568280 5.6050689 4.9145258 21 H 2.5475043 * 3.1225417 4.8711194 4.7654015 H H H H 1 C 2.1574682 * 2.1710034 * 4.7094465 4.2073838 2 C 2.7976269 * 3.4787699 3.4854217 2.7730021 * 3 C 3.3731250 3.9702448 2.1771537 * 2.1771396 * 4 C 2.7976508 * 3.4787791 2.7730394 * 3.4854150 5 C 2.1574659 * 2.1709924 * 4.2074245 4.7094384 6 C 1.0993701 * 1.0964088 * 5.0096929 5.0096621 7 H 2.4813587 * 2.5095801 * 5.6050755 4.8743358 8 H 3.0620630 2.4817249 * 4.9145060 4.4159317 9 H 2.6214663 * 3.7991928 3.7531879 3.0776588 10 H 3.7973194 4.3173457 3.7568036 2.5455493 * 11 C 4.5643660 5.4301910 1.0953367 * 1.0953342 * 12 H 4.0090694 4.1521043 2.4959010 * 2.4959031 * 13 H 2.6215223 * 3.7992236 3.0777067 3.7531891 14 H 3.7973436 4.3173343 2.5456119 * 3.7568280 15 H 2.4813608 * 2.5095673 * 4.8743870 5.6050689 16 H 3.0620501 2.4816915 * 4.4159779 4.9145258 17 H 0.0000000 1.7627105 * 5.2490357 5.2489932 18 H 1.7627105 * 0.0000000 6.0184715 6.0184447 19 H 5.2490357 6.0184715 0.0000000 1.7743946 * 20 H 5.2489932 6.0184447 1.7743946 * 0.0000000 21 H 4.4669371 5.6461844 1.7730517 * 1.7730574 * H 1 C 4.2037164 2 C 2.7900519 * 3 C 2.1670363 * 4 C 2.7900211 * 5 C 4.2036933 6 C 4.5535908 7 H 4.8711531 8 H 4.7654078 9 H 2.5475235 * 10 H 3.1225576 11 C 1.0965509 * 12 H 3.0636500 13 H 2.5475043 * 14 H 3.1225417 15 H 4.8711194 16 H 4.7654015 17 H 4.4669371 18 H 5.6461844 19 H 1.7730517 * 20 H 1.7730574 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 201.6 SECONDS ( 3.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 198.7 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 55.93%, TOTAL = 101.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.99922298E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62891E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6318 - H 17 Y, SHELL 82, AO 220 0.6169 - H 18 Y, SHELL 86, AO 226 0.6106 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5936 - H 8 Z, SHELL 44, AO 150 0.5936 - H 16 Z, SHELL 78, AO 215 0.5931 - H 21 Y, SHELL 98, AO 244 0.5740 - H 13 Z, SHELL 66, AO 197 0.5740 - H 9 Z, SHELL 48, AO 156 0.5652 - H 9 Y, SHELL 48, AO 155 0.5652 - H 13 Y, SHELL 66, AO 196 0.5620 - H 8 Y, SHELL 44, AO 149 0.5620 - H 16 Y, SHELL 78, AO 214 0.5489 - H 17 Z, SHELL 82, AO 221 0.5354 - H 12 Z, SHELL 62, AO 191 0.4805 - H 18 X, SHELL 86, AO 225 0.4555 - C 3 XZ, SHELL 18, AO 68 0.4426 - H 20 X, SHELL 94, AO 237 0.4426 - H 19 X, SHELL 90, AO 231 0.4401 - C 3 XY, SHELL 18, AO 67 0.4347 - C 5 XZ, SHELL 30, AO 114 0.4347 - C 1 XZ, SHELL 6, AO 22 0.4339 - C 6 XY, SHELL 36, AO 136 0.4325 - C 4 XZ, SHELL 24, AO 91 0.4325 - C 2 XZ, SHELL 12, AO 45 0.4302 - H 7 X, SHELL 40, AO 142 0.4302 - H 15 X, SHELL 74, AO 207 0.4289 - H 10 X, SHELL 52, AO 160 0.4289 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4197 - C 4 X, SHELL 20, AO 72 0.4197 - C 2 X, SHELL 8, AO 26 0.4195 - C 5 X, SHELL 26, AO 95 0.4195 - C 1 X, SHELL 2, AO 3 0.4188 - C 6 X, SHELL 32, AO 118 0.4146 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4110 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4091 - C 5 Z, SHELL 26, AO 97 0.4091 - C 1 Z, SHELL 2, AO 5 0.4088 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4070 - C 3 Y, SHELL 14, AO 50 0.4067 - C 4 Z, SHELL 20, AO 74 0.4067 - C 2 Z, SHELL 8, AO 28 0.4064 - C 11 XZ, SHELL 58, AO 184 0.4008 - C 3 Z, SHELL 14, AO 51 0.3797 - C 2 XY, SHELL 12, AO 44 0.3796 - C 4 XY, SHELL 24, AO 90 0.3744 - C 1 XY, SHELL 6, AO 21 0.3744 - C 5 XY, SHELL 30, AO 113 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3616 - H 14 Z, SHELL 70, AO 203 0.3615 - H 10 Z, SHELL 52, AO 162 0.3602 - H 20 Z, SHELL 94, AO 239 0.3602 - H 19 Z, SHELL 90, AO 233 0.3527 - C 6 YZ, SHELL 36, AO 138 0.3517 - C 11 XY, SHELL 58, AO 183 0.3385 - C 3 YZ, SHELL 18, AO 69 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 18 S, SHELL 83, AO 222 0.3116 - H 15 S, SHELL 71, AO 204 0.3116 - H 7 S, SHELL 37, AO 139 0.3100 - H 10 S, SHELL 49, AO 157 0.3100 - H 14 S, SHELL 67, AO 198 0.3077 - H 17 S, SHELL 79, AO 216 0.3067 - H 16 S, SHELL 75, AO 210 0.3067 - H 8 S, SHELL 41, AO 145 0.3057 - H 13 S, SHELL 63, AO 192 0.3057 - H 9 S, SHELL 45, AO 151 0.3031 - H 12 S, SHELL 59, AO 186 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2931 - C 4 YZ, SHELL 24, AO 92 0.2931 - C 2 YZ, SHELL 12, AO 46 0.2580 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2009 - H 19 Y, SHELL 90, AO 232 0.2009 - H 20 Y, SHELL 94, AO 238 0.1933 - H 10 Y, SHELL 52, AO 161 0.1933 - H 14 Y, SHELL 70, AO 202 0.1927 - H 15 Y, SHELL 74, AO 208 0.1927 - H 7 Y, SHELL 40, AO 143 0.1533 - H 18 Z, SHELL 86, AO 227 0.1486 - H 21 X, SHELL 98, AO 243 0.1481 - H 13 X, SHELL 66, AO 195 0.1481 - H 9 X, SHELL 48, AO 154 0.1480 - H 16 X, SHELL 78, AO 213 0.1480 - H 8 X, SHELL 44, AO 148 0.1466 - H 17 X, SHELL 82, AO 219 0.1460 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1314 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1199 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1175 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1113 - C 11 YY, SHELL 58, AO 181 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1096 - C 5 YY, SHELL 30, AO 111 0.1096 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9900E-01 - C 5 XX, SHELL 30, AO 110 0.9900E-01 - C 1 XX, SHELL 6, AO 18 0.9855E-01 - C 6 ZZ, SHELL 36, AO 135 0.9853E-01 - C 4 XX, SHELL 24, AO 87 0.9853E-01 - C 2 XX, SHELL 12, AO 41 0.9795E-01 - C 6 XX, SHELL 36, AO 133 0.9412E-01 - C 6 Y, SHELL 33, AO 123 0.9371E-01 - C 3 Y, SHELL 15, AO 54 0.9271E-01 - C 3 XX, SHELL 18, AO 64 0.9160E-01 - C 11 S, SHELL 55, AO 168 0.8640E-01 - C 3 Z, SHELL 15, AO 55 0.8552E-01 - C 5 Z, SHELL 27, AO 101 0.8552E-01 - C 1 Z, SHELL 3, AO 9 0.8360E-01 - C 4 Z, SHELL 21, AO 78 0.8359E-01 - C 2 Z, SHELL 9, AO 32 0.7716E-01 - C 6 S, SHELL 33, AO 121 0.7635E-01 - C 1 S, SHELL 3, AO 6 0.7635E-01 - C 5 S, SHELL 27, AO 98 0.7558E-01 - C 4 S, SHELL 21, AO 75 0.7558E-01 - C 2 S, SHELL 9, AO 29 0.7477E-01 - C 11 Z, SHELL 55, AO 171 0.7254E-01 - C 3 S, SHELL 15, AO 52 0.7209E-01 - C 4 Y, SHELL 21, AO 77 0.7209E-01 - C 2 Y, SHELL 9, AO 31 0.7198E-01 - C 1 Y, SHELL 3, AO 8 0.7198E-01 - C 5 Y, SHELL 27, AO 100 0.6802E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6604E-01 - C 6 X, SHELL 33, AO 122 0.6602E-01 - C 4 X, SHELL 21, AO 76 0.6602E-01 - C 2 X, SHELL 9, AO 30 0.6544E-01 - C 5 X, SHELL 27, AO 99 0.6544E-01 - C 1 X, SHELL 3, AO 7 0.6305E-01 - C 11 X, SHELL 55, AO 169 0.6165E-01 - C 11 Y, SHELL 55, AO 170 0.3525E-01 - C 11 X, SHELL 56, AO 173 0.3152E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 19 S, SHELL 88, AO 229 0.2826E-01 - H 20 S, SHELL 92, AO 235 0.2690E-01 - H 21 S, SHELL 96, AO 241 0.2333E-01 - H 15 S, SHELL 72, AO 205 0.2333E-01 - H 7 S, SHELL 38, AO 140 0.2328E-01 - H 18 S, SHELL 84, AO 223 0.2290E-01 - H 10 S, SHELL 50, AO 158 0.2290E-01 - H 14 S, SHELL 68, AO 199 0.2214E-01 - H 17 S, SHELL 80, AO 217 0.2180E-01 - H 16 S, SHELL 76, AO 211 0.2180E-01 - H 8 S, SHELL 42, AO 146 0.2175E-01 - H 13 S, SHELL 64, AO 193 0.2175E-01 - H 9 S, SHELL 46, AO 152 0.2006E-01 - H 12 S, SHELL 60, AO 187 0.1934E-01 - C 11 Z, SHELL 56, AO 175 0.1653E-01 - C 6 X, SHELL 34, AO 126 0.1615E-01 - C 5 X, SHELL 28, AO 103 0.1615E-01 - C 1 X, SHELL 4, AO 11 0.1539E-01 - C 11 Y, SHELL 57, AO 178 0.1521E-01 - C 6 Y, SHELL 34, AO 127 0.1432E-01 - C 2 X, SHELL 10, AO 34 0.1432E-01 - C 4 X, SHELL 22, AO 80 0.1357E-01 - C 1 Z, SHELL 4, AO 13 0.1357E-01 - C 5 Z, SHELL 28, AO 105 0.1306E-01 - C 1 Y, SHELL 4, AO 12 0.1306E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1200E-01 - C 4 Z, SHELL 22, AO 82 0.1200E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 6 Z, SHELL 34, AO 128 0.1137E-01 - C 3 Y, SHELL 16, AO 58 0.1124E-01 - H 20 S, SHELL 93, AO 236 0.1124E-01 - H 19 S, SHELL 89, AO 230 0.1122E-01 - C 3 X, SHELL 16, AO 57 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.8414E-02 - H 18 S, SHELL 85, AO 224 0.8060E-02 - H 15 S, SHELL 73, AO 206 0.8060E-02 - H 7 S, SHELL 39, AO 141 0.7708E-02 - H 10 S, SHELL 51, AO 159 0.7708E-02 - H 14 S, SHELL 69, AO 200 0.7657E-02 - H 17 S, SHELL 81, AO 218 0.7142E-02 - C 3 Z, SHELL 16, AO 59 0.6970E-02 - H 21 S, SHELL 97, AO 242 0.6578E-02 - H 13 S, SHELL 65, AO 194 0.6578E-02 - H 9 S, SHELL 47, AO 153 0.6551E-02 - H 16 S, SHELL 77, AO 212 0.6551E-02 - H 8 S, SHELL 43, AO 147 0.6259E-02 - H 12 S, SHELL 61, AO 188 0.3817E-02 - C 11 S, SHELL 56, AO 172 0.3229E-02 - C 5 X, SHELL 29, AO 107 0.3229E-02 - C 1 X, SHELL 5, AO 15 0.2911E-02 - C 6 X, SHELL 35, AO 130 0.2561E-02 - C 4 X, SHELL 23, AO 84 0.2561E-02 - C 2 X, SHELL 11, AO 38 0.2222E-02 - C 6 S, SHELL 34, AO 125 0.2133E-02 - C 1 S, SHELL 4, AO 10 0.2133E-02 - C 5 S, SHELL 28, AO 102 0.2062E-02 - C 4 S, SHELL 22, AO 79 0.2062E-02 - C 2 S, SHELL 10, AO 33 0.1831E-02 - C 3 S, SHELL 16, AO 56 0.1567E-02 - C 6 Z, SHELL 35, AO 132 0.1523E-02 - C 3 X, SHELL 17, AO 61 0.1242E-02 - C 1 Y, SHELL 5, AO 16 0.1242E-02 - C 5 Y, SHELL 29, AO 108 0.1216E-02 - C 4 Y, SHELL 23, AO 85 0.1216E-02 - C 2 Y, SHELL 11, AO 39 0.9423E-03 - C 11 Z, SHELL 57, AO 179 0.9115E-03 - C 6 Y, SHELL 35, AO 131 0.6931E-03 - C 1 Z, SHELL 5, AO 17 0.6931E-03 - C 5 Z, SHELL 29, AO 109 0.5759E-03 - C 3 Y, SHELL 17, AO 62 0.5347E-03 - C 2 Z, SHELL 11, AO 40 0.5347E-03 - C 4 Z, SHELL 23, AO 86 0.2870E-03 - C 3 Z, SHELL 17, AO 63 0.5714E-04 - C 11 S, SHELL 57, AO 176 0.4413E-04 - C 6 S, SHELL 35, AO 129 0.3525E-04 - C 2 S, SHELL 11, AO 37 0.3525E-04 - C 4 S, SHELL 23, AO 83 0.3360E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 5 S, SHELL 29, AO 106 0.3317E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 331991872 66426 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.77 , TOTAL = 211.3 SECONDS ( 3.5 MIN) WALL CLOCK TIME: STEP = 9.83 , TOTAL = 208.5 SECONDS ( 3.5 MIN) CPU UTILIZATION: STEP = 99.37%, TOTAL = 101.33% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309037390 -273.309037390 0.036917696 0.000103678 0.000000000 1.000000000 2 1 0 -273.309038523 -0.000001133 0.006977400 0.000023675 0.000000000 1.000000000 3 2 0 -273.309038599 -0.000000076 0.000863686 0.000007492 0.000000000 1.000000000 4 3 0 -273.309038602 -0.000000003 0.000436279 0.000002627 0.000000000 1.000000000 5 4 0 -273.309038603 -0.000000001 0.000060524 0.000000392 0.000000000 1.000000000 6 5 0 -273.309038603 0.000000000 0.000005847 0.000000078 0.000000000 1.000000000 7 6 0 -273.309038603 0.000000000 0.000005941 0.000000025 0.000000000 1.000000000 8 7 0 -273.309038603 0.000000000 0.000001177 0.000000004 0.000000000 1.000000000 9 8 0 -273.309038603 0.000000000 0.000000139 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.65 SECONDS ( 1.74 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090386026 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.74 , TOTAL = 227.1 SECONDS ( 3.8 MIN) WALL CLOCK TIME: STEP = 16.84 , TOTAL = 225.4 SECONDS ( 3.8 MIN) CPU UTILIZATION: STEP = 93.49%, TOTAL = 100.75% Smallest alpha-alpha delta epsilon is: 0.49037202 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090386026 E(1)= 0.0 E(2)= -1.0706135942 E(MP2)= -274.3796521968 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.38 , TOTAL = 253.4 SECONDS ( 4.2 MIN) WALL CLOCK TIME: STEP = 25.41 , TOTAL = 250.8 SECONDS ( 4.2 MIN) CPU UTILIZATION: STEP = 103.81%, TOTAL = 101.06% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.14 , TOTAL = 274.6 SECONDS ( 4.6 MIN) WALL CLOCK TIME: STEP = 18.13 , TOTAL = 268.9 SECONDS ( 4.5 MIN) CPU UTILIZATION: STEP = 116.57%, TOTAL = 102.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 274.7 SECONDS ( 4.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 269.1 SECONDS ( 4.5 MIN) CPU UTILIZATION: STEP = 98.94%, TOTAL = 102.10% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.47 , TOTAL = 295.2 SECONDS ( 4.9 MIN) WALL CLOCK TIME: STEP = 20.29 , TOTAL = 289.4 SECONDS ( 4.8 MIN) CPU UTILIZATION: STEP = 100.89%, TOTAL = 102.02% NSERCH= 2 ENERGY= -274.3796522 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004458 0.0001540 -0.0001721 2 C 6.0 -0.0005406 0.0002360 0.0001407 3 C 6.0 0.0006146 -0.0000074 -0.0000984 4 C 6.0 -0.0005343 -0.0002207 0.0001402 5 C 6.0 0.0004467 -0.0001554 -0.0001743 6 C 6.0 -0.0005027 -0.0000061 -0.0001413 7 H 1.0 -0.0001726 -0.0000310 0.0000404 8 H 1.0 -0.0000478 -0.0002967 0.0001692 9 H 1.0 0.0000766 -0.0002806 -0.0001394 10 H 1.0 0.0001232 -0.0000455 -0.0000215 11 C 6.0 -0.0000469 -0.0000010 0.0000457 12 H 1.0 -0.0000747 -0.0000008 -0.0000697 13 H 1.0 0.0000784 0.0002831 -0.0001368 14 H 1.0 0.0001238 0.0000437 -0.0000212 15 H 1.0 -0.0001731 0.0000310 0.0000405 16 H 1.0 -0.0000476 0.0002956 0.0001704 17 H 1.0 0.0000738 0.0000001 0.0002969 18 H 1.0 0.0001873 0.0000002 0.0000363 19 H 1.0 -0.0000578 0.0000056 -0.0000403 20 H 1.0 -0.0000585 -0.0000044 -0.0000383 21 H 1.0 0.0000863 0.0000001 -0.0000268 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 0.0002959 -0.0000063 2 SYM.CRD. 1.4501615 0.0001718 3 SYM.CRD. -1.9100565 -0.0001177 4 SYM.CRD. -0.1245945 -0.0000142 5 SYM.CRD. -0.0019484 -0.0000045 6 SYM.CRD. 2.9026284 0.0002840 7 SYM.CRD. -0.0175871 -0.0000035 8 SYM.CRD. 1.2825308 0.0000323 9 SYM.CRD. 2.0744762 0.0002483 10 SYM.CRD. -0.0051992 0.0000019 11 SYM.CRD. -0.0101322 0.0000025 12 SYM.CRD. -0.7809573 -0.0000787 13 SYM.CRD. 0.0033956 0.0000018 14 SYM.CRD. 0.0118564 0.0000048 15 SYM.CRD. 0.5655839 0.0000729 16 SYM.CRD. -0.2658470 0.0000182 17 SYM.CRD. -0.0074458 -0.0000045 18 SYM.CRD. -0.1911943 -0.0000450 19 SYM.CRD. 0.0002238 0.0000012 20 SYM.CRD. -0.8452799 -0.0001301 21 SYM.CRD. 0.0006912 -0.0000015 22 SYM.CRD. 0.8687675 0.0000287 23 SYM.CRD. 2.3312000 0.0000999 24 SYM.CRD. -0.4491034 0.0000021 25 SYM.CRD. 0.0126857 -0.0000034 26 SYM.CRD. -0.0143800 0.0000052 27 SYM.CRD. 0.0155550 0.0000819 28 SYM.CRD. -0.0127778 -0.0000003 29 SYM.CRD. -0.1451767 0.0000096 30 SYM.CRD. 0.0954034 -0.0000048 31 SYM.CRD. -0.0827865 -0.0000441 32 SYM.CRD. 2.2299829 -0.0002522 33 SYM.CRD. 0.0198758 -0.0000047 34 SYM.CRD. 0.1039631 -0.0000848 35 SYM.CRD. 0.0008982 0.0000001 36 SYM.CRD. 0.0466642 0.0001441 37 SYM.CRD. 0.0633131 -0.0000131 38 SYM.CRD. -0.0561326 0.0000041 39 SYM.CRD. 0.0084776 0.0000121 40 SYM.CRD. 0.0417021 0.0000677 41 SYM.CRD. 0.0060240 0.0000126 42 SYM.CRD. 0.0620249 0.0001320 43 SYM.CRD. 0.0003406 0.0000021 44 SYM.CRD. -0.0397928 -0.0000971 45 SYM.CRD. -0.0000158 0.0000037 46 SYM.CRD. -0.0145489 -0.0002976 47 SYM.CRD. 0.0002260 0.0000063 48 SYM.CRD. 0.0149325 -0.0000097 49 SYM.CRD. 0.0017010 -0.0000018 50 SYM.CRD. 0.0152350 -0.0000519 51 SYM.CRD. -0.0000824 -0.0000012 52 SYM.CRD. 0.0200920 -0.0001136 53 SYM.CRD. 0.0099611 -0.0000657 54 SYM.CRD. -0.0000139 -0.0000024 55 SYM.CRD. 0.0245068 -0.0001224 56 SYM.CRD. 0.0001045 -0.0000024 57 SYM.CRD. 0.0179259 -0.0003646 MAXIMUM GRADIENT = 0.0003646 RMS GRADIENT = 0.0001041 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000047450 PREDICTED ENERGY CHANGE WAS -0.0000033958 RATIO= 1.397 NR STEP HAS LENGTH = 0.009482 RADIUS OF STEP TAKEN= 0.00948 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 0.00000213 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00100592 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 295.2 SECONDS ( 4.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 289.4 SECONDS ( 4.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.01% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.2136806116 -1.2616868066 1.1774061853 C 6.0 0.1726745927 -1.2564437792 -0.3044606627 C 6.0 -0.3273980233 -0.0000045520 -1.0245708691 C 6.0 0.1726729912 1.2564118877 -0.3044680047 C 6.0 -0.2136423164 1.2616885949 1.1774092577 C 6.0 0.2910551101 0.0000060562 1.8830380603 H 1.0 0.1835066881 -2.1577793132 1.6686367906 H 1.0 -1.3084219127 -1.3100307444 1.2640503913 H 1.0 1.2692100723 -1.2990112840 -0.3940200393 H 1.0 -0.2208031628 -2.1507213013 -0.8047308601 C 6.0 0.0865067558 0.0000217914 -2.4952816189 H 1.0 -1.4280785891 -0.0000077053 -0.9729786986 H 1.0 1.2692033519 1.2990051666 -0.3940379807 H 1.0 -0.2208359815 2.1506949289 -0.8047097595 H 1.0 0.1835739987 2.1577762898 1.6686247078 H 1.0 -1.3083802264 1.3100604667 1.2640936122 H 1.0 1.3903236859 -0.0000203385 1.8775632047 H 1.0 -0.0223471151 0.0000267595 2.9336375900 H 1.0 -0.2937917940 0.8875035410 -3.0123466956 H 1.0 -0.2937372117 -0.8874732088 -3.0123656547 H 1.0 1.1796270356 0.0000614031 -2.5811219211 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8939520 1.5314135 2 STRETCH 1 6 2.8935301 1.5311902 3 STRETCH 1 7 2.0718561 1.0963791 4 STRETCH 1 8 2.0772404 1.0992283 5 STRETCH 2 3 2.8952127 1.5320806 6 STRETCH 2 9 2.0806073 1.1010100 7 STRETCH 2 10 2.0742508 1.0976463 8 STRETCH 3 4 2.8951698 1.5320579 9 STRETCH 3 11 2.8872067 1.5278440 10 STRETCH 3 12 2.0822685 1.1018890 11 STRETCH 4 5 2.8939523 1.5314136 12 STRETCH 4 13 2.0806012 1.1010067 13 STRETCH 4 14 2.0742560 1.0976490 14 STRETCH 5 6 2.8934875 1.5311676 15 STRETCH 5 15 2.0718558 1.0963788 16 STRETCH 5 16 2.0772424 1.0992293 17 STRETCH 6 17 2.0773423 1.0992822 18 STRETCH 6 18 2.0717987 1.0963486 19 STRETCH 11 19 2.0697524 1.0952658 20 STRETCH 11 20 2.0697538 1.0952665 21 STRETCH 11 21 2.0720573 1.0964855 22 BEND 1 2 3 1.9554901 112.0413319 23 BEND 1 2 9 1.9069306 109.2590777 24 BEND 1 2 10 1.9260126 110.3523913 25 BEND 1 6 5 1.9368614 110.9739832 26 BEND 1 6 17 1.9042593 109.1060196 27 BEND 1 6 18 1.9255873 110.3280281 28 BEND 2 1 6 1.9390054 111.0968287 29 BEND 2 1 7 1.9229862 110.1789919 30 BEND 2 1 8 1.9046433 109.1280202 31 BEND 2 3 4 1.9231210 110.1867160 32 BEND 2 3 11 1.9433922 111.3481700 33 BEND 2 3 12 1.8797201 107.7000292 34 BEND 3 2 9 1.8949936 108.5751370 35 BEND 3 2 10 1.9144374 109.6891813 36 BEND 3 4 5 1.9555234 112.0432376 37 BEND 3 4 13 1.8950122 108.5761995 38 BEND 3 4 14 1.9144391 109.6892792 39 BEND 3 11 19 1.9394786 111.1239379 40 BEND 3 11 20 1.9394807 111.1240594 41 BEND 3 11 21 1.9234992 110.2083860 42 BEND 4 3 11 1.9433630 111.3464952 43 BEND 4 3 12 1.8797289 107.7005326 44 BEND 4 5 6 1.9390089 111.0970289 45 BEND 4 5 15 1.9229973 110.1796286 46 BEND 4 5 16 1.9046537 109.1286193 47 BEND 5 4 13 1.9069124 109.2580314 48 BEND 5 4 14 1.9259714 110.3500302 49 BEND 5 6 17 1.9042798 109.1071953 50 BEND 5 6 18 1.9255652 110.3267585 51 BEND 6 1 7 1.9257763 110.3388530 52 BEND 6 1 8 1.9051993 109.1598782 53 BEND 6 5 15 1.9257802 110.3390769 54 BEND 6 5 16 1.9051808 109.1588212 55 BEND 7 1 8 1.8645332 106.8298838 56 BEND 9 2 10 1.8633986 106.7648771 57 BEND 11 3 12 1.8919709 108.4019497 58 BEND 13 4 14 1.8634041 106.7651909 59 BEND 15 5 16 1.8645219 106.8292358 60 BEND 17 6 18 1.8656805 106.8956186 61 BEND 19 11 20 1.8893097 108.2494719 62 BEND 19 11 21 1.8851132 108.0090328 63 BEND 20 11 21 1.8851209 108.0094726 64 TORSION 1 2 3 4 0.9597014 54.9868411 65 TORSION 1 2 3 12 -1.0861356 -62.2309865 66 TORSION 1 6 5 4 -0.9672222 -55.4177491 67 TORSION 1 6 5 16 1.1339627 64.9712785 68 TORSION 2 1 6 5 0.9672527 55.4195000 69 TORSION 2 1 6 17 -1.1315244 -64.8315737 70 TORSION 2 3 4 5 -0.9596876 -54.9860491 71 TORSION 2 3 4 13 1.1480032 65.7757379 72 TORSION 2 3 11 20 1.0121550 57.9922108 73 TORSION 2 3 11 21 -1.0769383 -61.7040215 74 TORSION 3 2 1 6 -0.9731290 -55.7561861 75 TORSION 3 2 1 8 1.1283817 64.6515103 76 TORSION 3 4 5 6 0.9730958 55.7542800 77 TORSION 3 4 5 16 -1.1284011 -64.6526188 78 TORSION 4 3 2 9 -1.1479787 -65.7743364 79 TORSION 4 3 11 19 -1.0122074 -57.9952093 80 TORSION 4 3 11 21 1.0768750 61.7003947 81 TORSION 4 5 6 17 1.1315428 64.8326263 82 TORSION 5 4 3 12 1.0861440 62.2314661 83 TORSION 5 6 1 8 -1.1339290 -64.9693452 84 TORSION 6 1 2 9 1.1276234 64.6080613 85 TORSION 6 5 4 13 -1.1276890 -64.6118200 86 TORSION 7 1 2 9 -1.0120563 -57.9865561 87 TORSION 7 1 2 10 1.0316702 59.1103491 88 TORSION 7 1 6 17 1.0065418 57.6705980 89 TORSION 7 1 6 18 -1.0381201 -59.4799006 90 TORSION 8 1 2 10 -1.0103246 -57.8873371 91 TORSION 8 1 6 18 1.0058172 57.6290825 92 TORSION 9 2 3 11 1.0173295 58.2886856 93 TORSION 10 2 3 11 -1.0129062 -58.0352487 94 TORSION 10 2 3 12 1.0591339 60.6839018 95 TORSION 11 3 4 13 -1.0173219 -58.2882521 96 TORSION 11 3 4 14 1.0129317 58.0367126 97 TORSION 12 3 4 14 -1.0590969 -60.6817822 98 TORSION 12 3 11 19 1.0524754 60.3023981 99 TORSION 12 3 11 20 -1.0525342 -60.3057655 100 TORSION 13 4 5 15 1.0120058 57.9836599 101 TORSION 14 4 5 15 -1.0316926 -59.1116289 102 TORSION 14 4 5 16 1.0103012 57.8859924 103 TORSION 15 5 6 17 -1.0065427 -57.6706480 104 TORSION 15 5 6 18 1.0381186 59.4798135 105 TORSION 16 5 6 18 -1.0057963 -57.6278847 106 PLA.BEND 1 2 3 11 -0.0153709 -0.8806890 107 PLA.BEND 1 6 5 15 0.0338799 1.9411754 108 PLA.BEND 2 1 6 18 -0.0322742 -1.8491731 109 PLA.BEND 2 3 4 14 0.0344111 1.9716103 110 PLA.BEND 2 3 11 19 -0.0227517 -1.3035737 111 PLA.BEND 3 2 1 7 0.0266797 1.5286326 112 PLA.BEND 3 4 5 15 -0.0266962 -1.5295793 113 PLA.BEND 4 3 2 10 -0.0343713 -1.9693278 114 PLA.BEND 4 3 11 20 0.0227032 1.3007959 115 PLA.BEND 4 5 6 18 0.0322906 1.8501179 116 PLA.BEND 5 4 3 11 0.0153679 0.8805139 117 PLA.BEND 5 6 1 7 -0.0338693 -1.9405701 118 PLA.BEND 6 1 2 10 0.0277622 1.5906580 119 PLA.BEND 6 5 4 14 -0.0277971 -1.5926545 120 PLA.BEND 8 1 2 9 0.0826968 4.7381799 121 PLA.BEND 8 1 6 17 -0.0860535 -4.9305041 122 PLA.BEND 9 2 3 12 -0.0495004 -2.8361614 123 PLA.BEND 12 3 4 13 0.0497668 2.8514284 124 PLA.BEND 12 3 11 21 -0.0000331 -0.0018957 125 PLA.BEND 13 4 5 16 -0.0826802 -4.7372245 126 PLA.BEND 16 5 6 17 0.0860744 4.9317018 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5314135 * 2.5403694 * 2.9472091 * 2 C 1.5314135 * 0.0000000 1.5320806 * 2.5128557 * 3 C 2.5403694 * 1.5320806 * 0.0000000 1.5320579 * 4 C 2.9472091 * 2.5128557 * 1.5320579 * 0.0000000 5 C 2.5233754 * 2.9472309 * 2.5403792 * 1.5314136 * 6 C 1.5311902 * 2.5254368 * 2.9726544 * 2.5254213 * 7 H 1.0963791 * 2.1692479 * 3.4886076 3.9433439 8 H 1.0992283 * 2.1579493 * 2.8136033 * 3.3526885 9 H 2.1609577 * 1.1010100 * 2.1527123 * 2.7821935 * 10 H 2.1723951 * 1.0976463 * 2.1645495 * 3.4660702 11 C 3.8949527 2.5270194 * 1.5278440 * 2.5269755 * 12 H 2.7732205 * 2.1419521 * 1.1018890 * 2.1419389 * 13 H 3.3504515 2.7822147 * 2.1527039 * 1.1010067 * 14 H 3.9462874 3.4660776 2.1645329 * 1.0976490 * 15 H 3.4773316 3.9433594 3.4886119 2.1692560 * 16 H 2.7963845 * 3.3527347 2.8136420 * 2.1579579 * 17 H 2.1575106 * 2.7968728 * 3.3723805 2.7968831 * 18 H 2.1709165 * 3.4787975 3.9699459 3.4787734 19 H 4.7095081 3.4852185 2.1771662 * 2.7724159 * 20 H 4.2072120 2.7724409 * 2.1771683 * 3.4851817 21 H 4.2023622 2.7885381 * 2.1665585 * 2.7884630 * C C H H 1 C 2.5233754 * 1.5311902 * 1.0963791 * 1.0992283 * 2 C 2.9472309 * 2.5254368 * 2.1692479 * 2.1579493 * 3 C 2.5403792 * 2.9726544 * 3.4886076 2.8136033 * 4 C 1.5314136 * 2.5254213 * 3.9433439 3.3526885 5 C 0.0000000 1.5311676 * 3.4773255 2.7963886 * 6 C 1.5311676 * 0.0000000 2.1710763 * 2.1581633 * 7 H 3.4773255 2.1710763 * 0.0000000 1.7630141 * 8 H 2.7963886 * 2.1581633 * 1.7630141 * 0.0000000 9 H 3.3504366 2.7980755 * 2.4841070 * 3.0648826 10 H 3.9463239 3.4801909 2.5062051 * 2.4838541 * 11 C 3.8949391 4.3830952 4.6908135 4.2183694 12 H 2.7732474 * 3.3335045 3.7724419 2.5951449 * 13 H 2.1609420 * 2.7980793 * 4.1692593 4.0249817 14 H 2.1723673 * 3.4801557 4.9843642 4.1760309 15 H 1.0963788 * 2.1710591 * 4.3155556 3.7967641 16 H 1.0992293 * 2.1581307 * 3.7967479 2.6200912 * 17 H 2.1575059 * 1.0992822 * 2.4811250 * 3.0619851 18 H 2.1708806 * 1.0963486 * 2.5097270 * 2.4814835 * 19 H 4.2071954 5.0094400 5.6047451 4.9138786 20 H 4.7095144 5.0094490 4.8737279 4.4154132 21 H 4.2023159 4.5517342 4.8691869 4.7636204 H H C H 1 C 2.1609577 * 2.1723951 * 3.8949527 2.7732205 * 2 C 1.1010100 * 1.0976463 * 2.5270194 * 2.1419521 * 3 C 2.1527123 * 2.1645495 * 1.5278440 * 1.1018890 * 4 C 2.7821935 * 3.4660702 2.5269755 * 2.1419389 * 5 C 3.3504366 3.9463239 3.8949391 2.7732474 * 6 C 2.7980755 * 3.4801909 4.3830952 3.3335045 7 H 2.4841070 * 2.5062051 * 4.6908135 3.7724419 8 H 3.0648826 2.4838541 * 4.2183694 2.5951449 * 9 H 0.0000000 1.7647189 * 2.7389002 * 3.0492572 10 H 1.7647189 * 0.0000000 2.7528344 * 2.4721226 * 11 C 2.7389002 * 2.7528344 * 0.0000000 2.1474112 * 12 H 3.0492572 2.4721226 * 2.1474112 * 0.0000000 13 H 2.5980165 * 3.7801324 2.7388600 * 3.0492518 14 H 3.7801291 4.3014162 2.7527963 * 2.4720985 * 15 H 4.1692313 4.9843917 4.6907827 3.7724693 16 H 4.0249929 4.1761069 4.2183899 2.5952069 * 17 H 2.6195680 * 3.7968337 4.5630812 4.0086133 18 H 3.7985425 4.3174646 5.4300104 4.1518348 19 H 3.7522602 3.7562888 1.0952658 * 2.4966587 * 20 H 3.0769955 2.5445562 * 1.0952665 * 2.4966827 * 21 H 2.5453938 * 3.1213196 1.0964855 * 3.0636993 H H H H 1 C 3.3504515 3.9462874 3.4773316 2.7963845 * 2 C 2.7822147 * 3.4660776 3.9433594 3.3527347 3 C 2.1527039 * 2.1645329 * 3.4886119 2.8136420 * 4 C 1.1010067 * 1.0976490 * 2.1692560 * 2.1579579 * 5 C 2.1609420 * 2.1723673 * 1.0963788 * 1.0992293 * 6 C 2.7980793 * 3.4801557 2.1710591 * 2.1581307 * 7 H 4.1692593 4.9843642 4.3155556 3.7967479 8 H 4.0249817 4.1760309 3.7967641 2.6200912 * 9 H 2.5980165 * 3.7801291 4.1692313 4.0249929 10 H 3.7801324 4.3014162 4.9843917 4.1761069 11 C 2.7388600 * 2.7527963 * 4.6907827 4.2183899 12 H 3.0492518 2.4720985 * 3.7724693 2.5952069 * 13 H 0.0000000 1.7647221 * 2.4840806 * 3.0648752 14 H 1.7647221 * 0.0000000 2.5061885 * 2.4838209 * 15 H 2.4840806 * 2.5061885 * 0.0000000 1.7630074 * 16 H 3.0648752 2.4838209 * 1.7630074 * 0.0000000 17 H 2.6196010 * 3.7968408 2.4811260 * 3.0619699 18 H 3.7985355 4.3174081 2.5096900 * 2.4814203 * 19 H 3.0769836 2.5445306 * 4.8737013 4.4154146 20 H 3.7522141 3.7562647 5.6047338 4.9139351 21 H 2.5453124 * 3.1212436 4.8691069 4.7636079 H H H H 1 C 2.1575106 * 2.1709165 * 4.7095081 4.2072120 2 C 2.7968728 * 3.4787975 3.4852185 2.7724409 * 3 C 3.3723805 3.9699459 2.1771662 * 2.1771683 * 4 C 2.7968831 * 3.4787734 2.7724159 * 3.4851817 5 C 2.1575059 * 2.1708806 * 4.2071954 4.7095144 6 C 1.0992822 * 1.0963486 * 5.0094400 5.0094490 7 H 2.4811250 * 2.5097270 * 5.6047451 4.8737279 8 H 3.0619851 2.4814835 * 4.9138786 4.4154132 9 H 2.6195680 * 3.7985425 3.7522602 3.0769955 10 H 3.7968337 4.3174646 3.7562888 2.5445562 * 11 C 4.5630812 5.4300104 1.0952658 * 1.0952665 * 12 H 4.0086133 4.1518348 2.4966587 * 2.4966827 * 13 H 2.6196010 * 3.7985355 3.0769836 3.7522141 14 H 3.7968408 4.3174081 2.5445306 * 3.7562647 15 H 2.4811260 * 2.5096900 * 4.8737013 5.6047338 16 H 3.0619699 2.4814203 * 4.4154146 4.9139351 17 H 0.0000000 1.7637834 * 5.2473958 5.2473839 18 H 1.7637834 * 0.0000000 6.0179753 6.0179950 19 H 5.2473958 6.0179753 0.0000000 1.7749768 * 20 H 5.2473839 6.0179950 1.7749768 * 0.0000000 21 H 4.4636606 5.6442284 1.7732657 * 1.7732713 * H 1 C 4.2023622 2 C 2.7885381 * 3 C 2.1665585 * 4 C 2.7884630 * 5 C 4.2023159 6 C 4.5517342 7 H 4.8691869 8 H 4.7636204 9 H 2.5453938 * 10 H 3.1213196 11 C 1.0964855 * 12 H 3.0636993 13 H 2.5453124 * 14 H 3.1212436 15 H 4.8691069 16 H 4.7636079 17 H 4.4636606 18 H 5.6442284 19 H 1.7732657 * 20 H 1.7732713 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 295.2 SECONDS ( 4.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 289.4 SECONDS ( 4.8 MIN) CPU UTILIZATION: STEP = 111.63%, TOTAL = 102.02% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.99863383E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63121E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6170 - H 18 Y, SHELL 86, AO 226 0.6111 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5939 - H 8 Z, SHELL 44, AO 150 0.5939 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5741 - H 9 Z, SHELL 48, AO 156 0.5741 - H 13 Z, SHELL 66, AO 197 0.5656 - H 9 Y, SHELL 48, AO 155 0.5656 - H 13 Y, SHELL 66, AO 196 0.5624 - H 8 Y, SHELL 44, AO 149 0.5624 - H 16 Y, SHELL 78, AO 214 0.5493 - H 17 Z, SHELL 82, AO 221 0.5355 - H 12 Z, SHELL 62, AO 191 0.4804 - H 18 X, SHELL 86, AO 225 0.4554 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 20 X, SHELL 94, AO 237 0.4429 - H 19 X, SHELL 90, AO 231 0.4399 - C 3 XY, SHELL 18, AO 67 0.4348 - C 1 XZ, SHELL 6, AO 22 0.4348 - C 5 XZ, SHELL 30, AO 114 0.4340 - C 6 XY, SHELL 36, AO 136 0.4324 - C 4 XZ, SHELL 24, AO 91 0.4324 - C 2 XZ, SHELL 12, AO 45 0.4298 - H 7 X, SHELL 40, AO 142 0.4298 - H 15 X, SHELL 74, AO 207 0.4288 - H 10 X, SHELL 52, AO 160 0.4288 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 5 X, SHELL 26, AO 95 0.4195 - C 1 X, SHELL 2, AO 3 0.4188 - C 6 X, SHELL 32, AO 118 0.4146 - C 3 X, SHELL 14, AO 49 0.4124 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 2 Y, SHELL 8, AO 27 0.4110 - C 4 Y, SHELL 20, AO 73 0.4096 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 11 Z, SHELL 54, AO 167 0.4072 - C 11 XZ, SHELL 58, AO 184 0.4070 - C 3 Y, SHELL 14, AO 50 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4010 - C 3 Z, SHELL 14, AO 51 0.3796 - C 2 XY, SHELL 12, AO 44 0.3796 - C 4 XY, SHELL 24, AO 90 0.3741 - C 1 XY, SHELL 6, AO 21 0.3741 - C 5 XY, SHELL 30, AO 113 0.3705 - H 15 Z, SHELL 74, AO 209 0.3705 - H 7 Z, SHELL 40, AO 144 0.3613 - H 14 Z, SHELL 70, AO 203 0.3613 - H 10 Z, SHELL 52, AO 162 0.3603 - H 19 Z, SHELL 90, AO 233 0.3603 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3517 - C 11 XY, SHELL 58, AO 183 0.3390 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 18 S, SHELL 83, AO 222 0.3116 - H 15 S, SHELL 71, AO 204 0.3116 - H 7 S, SHELL 37, AO 139 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3076 - H 17 S, SHELL 79, AO 216 0.3066 - H 16 S, SHELL 75, AO 210 0.3066 - H 8 S, SHELL 41, AO 145 0.3057 - H 9 S, SHELL 45, AO 151 0.3057 - H 13 S, SHELL 63, AO 192 0.3031 - H 12 S, SHELL 59, AO 186 0.2982 - C 1 YZ, SHELL 6, AO 23 0.2982 - C 5 YZ, SHELL 30, AO 115 0.2933 - C 4 YZ, SHELL 24, AO 92 0.2933 - C 2 YZ, SHELL 12, AO 46 0.2580 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 19 Y, SHELL 90, AO 232 0.2008 - H 20 Y, SHELL 94, AO 238 0.1934 - H 14 Y, SHELL 70, AO 202 0.1934 - H 10 Y, SHELL 52, AO 161 0.1927 - H 15 Y, SHELL 74, AO 208 0.1927 - H 7 Y, SHELL 40, AO 143 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1481 - H 9 X, SHELL 48, AO 154 0.1481 - H 13 X, SHELL 66, AO 195 0.1480 - H 16 X, SHELL 78, AO 213 0.1479 - H 8 X, SHELL 44, AO 148 0.1466 - H 17 X, SHELL 82, AO 219 0.1459 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1314 - C 3 S, SHELL 14, AO 48 0.1259 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 1 ZZ, SHELL 6, AO 20 0.1195 - C 5 ZZ, SHELL 30, AO 112 0.1175 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1143 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1106 - C 2 YY, SHELL 12, AO 42 0.1106 - C 4 YY, SHELL 24, AO 88 0.1097 - C 1 YY, SHELL 6, AO 19 0.1097 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9897E-01 - C 5 XX, SHELL 30, AO 110 0.9897E-01 - C 1 XX, SHELL 6, AO 18 0.9856E-01 - C 6 ZZ, SHELL 36, AO 135 0.9850E-01 - C 2 XX, SHELL 12, AO 41 0.9850E-01 - C 4 XX, SHELL 24, AO 87 0.9793E-01 - C 6 XX, SHELL 36, AO 133 0.9426E-01 - C 6 Y, SHELL 33, AO 123 0.9378E-01 - C 3 Y, SHELL 15, AO 54 0.9268E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8655E-01 - C 3 Z, SHELL 15, AO 55 0.8565E-01 - C 1 Z, SHELL 3, AO 9 0.8564E-01 - C 5 Z, SHELL 27, AO 101 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.7712E-01 - C 6 S, SHELL 33, AO 121 0.7632E-01 - C 5 S, SHELL 27, AO 98 0.7632E-01 - C 1 S, SHELL 3, AO 6 0.7554E-01 - C 2 S, SHELL 9, AO 29 0.7554E-01 - C 4 S, SHELL 21, AO 75 0.7490E-01 - C 11 Z, SHELL 55, AO 171 0.7252E-01 - C 3 S, SHELL 15, AO 52 0.7215E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 4 Y, SHELL 21, AO 77 0.7204E-01 - C 1 Y, SHELL 3, AO 8 0.7204E-01 - C 5 Y, SHELL 27, AO 100 0.6799E-01 - C 3 X, SHELL 15, AO 53 0.6650E-01 - C 6 Z, SHELL 33, AO 124 0.6600E-01 - C 6 X, SHELL 33, AO 122 0.6598E-01 - C 2 X, SHELL 9, AO 30 0.6598E-01 - C 4 X, SHELL 21, AO 76 0.6540E-01 - C 1 X, SHELL 3, AO 7 0.6539E-01 - C 5 X, SHELL 27, AO 99 0.6305E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3531E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 20 S, SHELL 92, AO 235 0.2826E-01 - H 19 S, SHELL 88, AO 229 0.2689E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2327E-01 - H 18 S, SHELL 84, AO 223 0.2290E-01 - H 10 S, SHELL 50, AO 158 0.2290E-01 - H 14 S, SHELL 68, AO 199 0.2212E-01 - H 17 S, SHELL 80, AO 217 0.2179E-01 - H 16 S, SHELL 76, AO 211 0.2179E-01 - H 8 S, SHELL 42, AO 146 0.2173E-01 - H 9 S, SHELL 46, AO 152 0.2173E-01 - H 13 S, SHELL 64, AO 193 0.2007E-01 - H 12 S, SHELL 60, AO 187 0.1935E-01 - C 11 Z, SHELL 56, AO 175 0.1650E-01 - C 6 X, SHELL 34, AO 126 0.1613E-01 - C 5 X, SHELL 28, AO 103 0.1613E-01 - C 1 X, SHELL 4, AO 11 0.1540E-01 - C 11 Y, SHELL 57, AO 178 0.1522E-01 - C 6 Y, SHELL 34, AO 127 0.1431E-01 - C 2 X, SHELL 10, AO 34 0.1431E-01 - C 4 X, SHELL 22, AO 80 0.1358E-01 - C 1 Z, SHELL 4, AO 13 0.1358E-01 - C 5 Z, SHELL 28, AO 105 0.1306E-01 - C 5 Y, SHELL 28, AO 104 0.1306E-01 - C 1 Y, SHELL 4, AO 12 0.1290E-01 - C 11 X, SHELL 57, AO 177 0.1200E-01 - C 2 Z, SHELL 10, AO 36 0.1200E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 6 Z, SHELL 34, AO 128 0.1139E-01 - C 3 Y, SHELL 16, AO 58 0.1124E-01 - H 20 S, SHELL 93, AO 236 0.1124E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - C 3 X, SHELL 16, AO 57 0.1120E-01 - C 2 Y, SHELL 10, AO 35 0.1120E-01 - C 4 Y, SHELL 22, AO 81 0.8407E-02 - H 18 S, SHELL 85, AO 224 0.8051E-02 - H 15 S, SHELL 73, AO 206 0.8051E-02 - H 7 S, SHELL 39, AO 141 0.7702E-02 - H 10 S, SHELL 51, AO 159 0.7702E-02 - H 14 S, SHELL 69, AO 200 0.7652E-02 - H 17 S, SHELL 81, AO 218 0.7155E-02 - C 3 Z, SHELL 16, AO 59 0.6968E-02 - H 21 S, SHELL 97, AO 242 0.6572E-02 - H 9 S, SHELL 47, AO 153 0.6572E-02 - H 13 S, SHELL 65, AO 194 0.6545E-02 - H 8 S, SHELL 43, AO 147 0.6545E-02 - H 16 S, SHELL 77, AO 212 0.6252E-02 - H 12 S, SHELL 61, AO 188 0.3819E-02 - C 11 S, SHELL 56, AO 172 0.3227E-02 - C 5 X, SHELL 29, AO 107 0.3227E-02 - C 1 X, SHELL 5, AO 15 0.2911E-02 - C 6 X, SHELL 35, AO 130 0.2563E-02 - C 2 X, SHELL 11, AO 38 0.2563E-02 - C 4 X, SHELL 23, AO 84 0.2222E-02 - C 6 S, SHELL 34, AO 125 0.2133E-02 - C 1 S, SHELL 4, AO 10 0.2133E-02 - C 5 S, SHELL 28, AO 102 0.2062E-02 - C 2 S, SHELL 10, AO 33 0.2062E-02 - C 4 S, SHELL 22, AO 79 0.1832E-02 - C 3 S, SHELL 16, AO 56 0.1569E-02 - C 6 Z, SHELL 35, AO 132 0.1520E-02 - C 3 X, SHELL 17, AO 61 0.1244E-02 - C 1 Y, SHELL 5, AO 16 0.1244E-02 - C 5 Y, SHELL 29, AO 108 0.1218E-02 - C 2 Y, SHELL 11, AO 39 0.1218E-02 - C 4 Y, SHELL 23, AO 85 0.9440E-03 - C 11 Z, SHELL 57, AO 179 0.9132E-03 - C 6 Y, SHELL 35, AO 131 0.6947E-03 - C 1 Z, SHELL 5, AO 17 0.6947E-03 - C 5 Z, SHELL 29, AO 109 0.5783E-03 - C 3 Y, SHELL 17, AO 62 0.5356E-03 - C 2 Z, SHELL 11, AO 40 0.5355E-03 - C 4 Z, SHELL 23, AO 86 0.2881E-03 - C 3 Z, SHELL 17, AO 63 0.5728E-04 - C 11 S, SHELL 57, AO 176 0.4420E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3360E-04 - C 3 S, SHELL 17, AO 60 0.3320E-04 - C 1 S, SHELL 5, AO 14 0.3320E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332402892 66509 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.75 , TOTAL = 305.0 SECONDS ( 5.1 MIN) WALL CLOCK TIME: STEP = 9.88 , TOTAL = 299.3 SECONDS ( 5.0 MIN) CPU UTILIZATION: STEP = 98.70%, TOTAL = 101.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309024458 -273.309024458 0.160874738 0.000271080 0.000000000 1.000000000 2 1 0 -273.309028858 -0.000004400 0.057432028 0.000050288 0.000000000 1.000000000 3 2 0 -273.309029086 -0.000000228 0.006262739 0.000007695 0.000000000 1.000000000 4 3 0 -273.309029091 -0.000000005 0.000452561 0.000002533 0.000000000 1.000000000 5 4 0 -273.309029091 -0.000000001 0.000707783 0.000000751 0.000000000 1.000000000 6 5 0 -273.309029091 0.000000000 0.000140313 0.000000151 0.000000000 1.000000000 7 6 0 -273.309029091 0.000000000 0.000006663 0.000000050 0.000000000 1.000000000 8 7 0 -273.309029091 0.000000000 0.000006497 0.000000007 0.000000000 1.000000000 9 8 0 -273.309029091 0.000000000 0.000000989 0.000000002 0.000000000 1.000000000 10 9 0 -273.309029091 0.000000000 0.000000266 0.000000000 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.82 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090290914 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.91 , TOTAL = 322.9 SECONDS ( 5.4 MIN) WALL CLOCK TIME: STEP = 18.24 , TOTAL = 317.5 SECONDS ( 5.3 MIN) CPU UTILIZATION: STEP = 98.19%, TOTAL = 101.69% Smallest alpha-alpha delta epsilon is: 0.49028722 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090290914 E(1)= 0.0 E(2)= -1.0706311557 E(MP2)= -274.3796602471 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.19 , TOTAL = 349.1 SECONDS ( 5.8 MIN) WALL CLOCK TIME: STEP = 25.43 , TOTAL = 342.9 SECONDS ( 5.7 MIN) CPU UTILIZATION: STEP = 103.01%, TOTAL = 101.79% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.78 , TOTAL = 368.8 SECONDS ( 6.1 MIN) WALL CLOCK TIME: STEP = 18.40 , TOTAL = 361.3 SECONDS ( 6.0 MIN) CPU UTILIZATION: STEP = 107.49%, TOTAL = 102.08% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 369.0 SECONDS ( 6.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 361.5 SECONDS ( 6.0 MIN) CPU UTILIZATION: STEP = 87.75%, TOTAL = 102.07% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.45 , TOTAL = 389.4 SECONDS ( 6.5 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 381.7 SECONDS ( 6.4 MIN) CPU UTILIZATION: STEP = 101.15%, TOTAL = 102.03% NSERCH= 3 ENERGY= -274.3796602 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002030 -0.0000997 0.0000248 2 C 6.0 -0.0002818 -0.0000284 0.0000005 3 C 6.0 0.0002780 0.0000129 0.0000056 4 C 6.0 -0.0002743 0.0000090 -0.0000098 5 C 6.0 0.0002109 0.0001000 0.0000310 6 C 6.0 -0.0002184 0.0000055 0.0001463 7 H 1.0 -0.0000462 0.0000156 -0.0000195 8 H 1.0 -0.0000394 -0.0001777 0.0000910 9 H 1.0 0.0000751 -0.0001724 -0.0000858 10 H 1.0 0.0000129 0.0000351 -0.0000427 11 C 6.0 0.0000774 -0.0000012 -0.0003473 12 H 1.0 -0.0000592 -0.0000120 -0.0000420 13 H 1.0 0.0000738 0.0001762 -0.0000810 14 H 1.0 0.0000132 -0.0000302 -0.0000351 15 H 1.0 -0.0000477 -0.0000173 -0.0000172 16 H 1.0 -0.0000384 0.0001775 0.0000900 17 H 1.0 0.0000495 -0.0000008 0.0001608 18 H 1.0 0.0000519 0.0000023 -0.0000228 19 H 1.0 -0.0000518 0.0000253 0.0000431 20 H 1.0 -0.0000539 -0.0000238 0.0000496 21 H 1.0 0.0000653 0.0000043 0.0000603 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 0.0003176 0.0000038 2 SYM.CRD. 1.4493150 0.0001214 3 SYM.CRD. -1.9100832 -0.0001986 4 SYM.CRD. -0.1246679 -0.0000664 5 SYM.CRD. -0.0019284 0.0000076 6 SYM.CRD. 2.9019432 0.0003494 7 SYM.CRD. -0.0175810 -0.0000094 8 SYM.CRD. 1.2828657 0.0001122 9 SYM.CRD. 2.0742262 0.0003663 10 SYM.CRD. -0.0052046 -0.0000079 11 SYM.CRD. -0.0101401 -0.0000035 12 SYM.CRD. -0.7807990 -0.0001033 13 SYM.CRD. 0.0033913 0.0000020 14 SYM.CRD. 0.0118452 0.0000134 15 SYM.CRD. 0.5655530 0.0000914 16 SYM.CRD. -0.2659383 0.0000036 17 SYM.CRD. -0.0074405 -0.0000048 18 SYM.CRD. -0.1910037 -0.0000204 19 SYM.CRD. 0.0002231 0.0000022 20 SYM.CRD. -0.8449560 -0.0000591 21 SYM.CRD. 0.0006983 0.0000003 22 SYM.CRD. 0.8690423 0.0000013 23 SYM.CRD. 2.3317221 0.0001721 24 SYM.CRD. -0.4492265 -0.0000270 25 SYM.CRD. 0.0127017 -0.0000049 26 SYM.CRD. -0.0144092 0.0000014 27 SYM.CRD. 0.0151865 0.0000525 28 SYM.CRD. -0.0127825 -0.0000008 29 SYM.CRD. -0.1452831 0.0000023 30 SYM.CRD. 0.0954684 -0.0000007 31 SYM.CRD. -0.0827661 -0.0000401 32 SYM.CRD. 2.2316971 -0.0001802 33 SYM.CRD. 0.0198958 -0.0000043 34 SYM.CRD. 0.1043227 -0.0000904 35 SYM.CRD. 0.0008966 0.0000017 36 SYM.CRD. 0.0463597 0.0002277 37 SYM.CRD. 0.0630955 -0.0001360 38 SYM.CRD. -0.0560608 0.0000243 39 SYM.CRD. 0.0083320 -0.0000125 40 SYM.CRD. 0.0409274 -0.0000712 41 SYM.CRD. 0.0058826 -0.0000111 42 SYM.CRD. 0.0605756 -0.0000886 43 SYM.CRD. 0.0003267 -0.0000008 44 SYM.CRD. -0.0390205 -0.0000615 45 SYM.CRD. -0.0000279 -0.0000068 46 SYM.CRD. -0.0116704 -0.0000445 47 SYM.CRD. 0.0001776 0.0000010 48 SYM.CRD. 0.0152534 0.0000500 49 SYM.CRD. 0.0017308 0.0000028 50 SYM.CRD. 0.0158961 0.0000271 51 SYM.CRD. -0.0000799 0.0000027 52 SYM.CRD. 0.0209659 -0.0000123 53 SYM.CRD. 0.0105297 -0.0000034 54 SYM.CRD. -0.0000053 0.0000036 55 SYM.CRD. 0.0254279 -0.0000428 56 SYM.CRD. 0.0001144 0.0000040 57 SYM.CRD. 0.0203340 -0.0001739 MAXIMUM GRADIENT = 0.0003663 RMS GRADIENT = 0.0000984 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000080503 PREDICTED ENERGY CHANGE WAS -0.0000030946 RATIO= 2.601 GDIIS STEP HAS LENGTH = 0.007205 RADIUS OF STEP TAKEN= 0.00721 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 0.00000211 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00123935 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 389.4 SECONDS ( 6.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 381.7 SECONDS ( 6.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.02% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.2138022987 -1.2615643256 1.1772624421 C 6.0 0.1727993231 -1.2562716218 -0.3044567455 C 6.0 -0.3278866955 0.0000057190 -1.0242947720 C 6.0 0.1728002347 1.2562525800 -0.3044679950 C 6.0 -0.2137772952 1.2615644166 1.1772618064 C 6.0 0.2912871204 -0.0000038419 1.8826595360 H 1.0 0.1839724310 -2.1574662191 1.6683791278 H 1.0 -1.3085235621 -1.3091372742 1.2634457881 H 1.0 1.2692794900 -1.2977415738 -0.3937196679 H 1.0 -0.2208753797 -2.1504421012 -0.8047453739 C 6.0 0.0866282099 0.0000112943 -2.4948172501 H 1.0 -1.4284762471 0.0000493990 -0.9726338433 H 1.0 1.2692793464 1.2977405909 -0.3937298040 H 1.0 -0.2208942950 2.1504071872 -0.8047747415 H 1.0 0.1840245194 2.1574656162 1.6683619162 H 1.0 -1.3084973478 1.3091596000 1.2634965215 H 1.0 1.3904681519 -0.0000246215 1.8761993759 H 1.0 -0.0225668008 0.0000017674 2.9331329233 H 1.0 -0.2931333867 0.8875741160 -3.0120563928 H 1.0 -0.2930879897 -0.8875381912 -3.0121315836 H 1.0 1.1797456732 0.0000241210 -2.5798186901 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8937999 1.5313329 2 STRETCH 1 6 2.8933399 1.5310896 3 STRETCH 1 7 2.0718678 1.0963852 4 STRETCH 1 8 2.0770707 1.0991385 5 STRETCH 2 3 2.8950987 1.5320202 6 STRETCH 2 9 2.0803785 1.1008889 7 STRETCH 2 10 2.0742353 1.0976381 8 STRETCH 3 4 2.8950420 1.5319903 9 STRETCH 3 11 2.8871768 1.5278282 10 STRETCH 3 12 2.0821028 1.1018013 11 STRETCH 4 5 2.8938079 1.5313372 12 STRETCH 4 13 2.0803777 1.1008884 13 STRETCH 4 14 2.0742399 1.0976405 14 STRETCH 5 6 2.8933370 1.5310880 15 STRETCH 5 15 2.0718712 1.0963870 16 STRETCH 5 16 2.0770779 1.0991423 17 STRETCH 6 17 2.0771870 1.0992000 18 STRETCH 6 18 2.0718144 1.0963570 19 STRETCH 11 19 2.0696797 1.0952274 20 STRETCH 11 20 2.0696967 1.0952363 21 STRETCH 11 21 2.0719285 1.0964174 22 BEND 1 2 3 1.9551556 112.0221655 23 BEND 1 2 9 1.9068618 109.2551325 24 BEND 1 2 10 1.9258676 110.3440869 25 BEND 1 6 5 1.9367483 110.9675020 26 BEND 1 6 17 1.9040928 109.0964840 27 BEND 1 6 18 1.9251682 110.3040136 28 BEND 2 1 6 1.9386967 111.0791411 29 BEND 2 1 7 1.9226717 110.1609738 30 BEND 2 1 8 1.9044161 109.1150051 31 BEND 2 3 4 1.9228626 110.1719127 32 BEND 2 3 11 1.9428973 111.3198168 33 BEND 2 3 12 1.8801642 107.7254719 34 BEND 3 2 9 1.8947292 108.5599855 35 BEND 3 2 10 1.9141407 109.6721817 36 BEND 3 4 5 1.9551746 112.0232543 37 BEND 3 4 13 1.8947507 108.5612194 38 BEND 3 4 14 1.9141059 109.6701889 39 BEND 3 11 19 1.9395799 111.1297426 40 BEND 3 11 20 1.9396533 111.1339478 41 BEND 3 11 21 1.9231544 110.1886331 42 BEND 4 3 11 1.9428908 111.3194417 43 BEND 4 3 12 1.8801032 107.7219758 44 BEND 4 5 6 1.9386988 111.0792614 45 BEND 4 5 15 1.9226681 110.1607675 46 BEND 4 5 16 1.9044461 109.1167267 47 BEND 5 4 13 1.9068431 109.2540623 48 BEND 5 4 14 1.9258765 110.3445969 49 BEND 5 6 17 1.9041089 109.0974027 50 BEND 5 6 18 1.9251650 110.3038299 51 BEND 6 1 7 1.9254170 110.3182686 52 BEND 6 1 8 1.9050891 109.1535676 53 BEND 6 5 15 1.9254255 110.3187545 54 BEND 6 5 16 1.9050657 109.1522270 55 BEND 7 1 8 1.8659187 106.9092686 56 BEND 9 2 10 1.8645810 106.8326194 57 BEND 11 3 12 1.8924549 108.4296806 58 BEND 13 4 14 1.8645845 106.8328247 59 BEND 15 5 16 1.8659046 106.9084581 60 BEND 17 6 18 1.8670050 106.9715048 61 BEND 19 11 20 1.8896076 108.2665388 62 BEND 19 11 21 1.8850176 108.0035543 63 BEND 20 11 21 1.8849859 108.0017339 64 TORSION 1 2 3 4 0.9606512 55.0412579 65 TORSION 1 2 3 12 -1.0857492 -62.2088449 66 TORSION 1 6 5 4 -0.9678755 -55.4551825 67 TORSION 1 6 5 16 1.1327817 64.9036086 68 TORSION 2 1 6 5 0.9678948 55.4562884 69 TORSION 2 1 6 17 -1.1304924 -64.7724448 70 TORSION 2 3 4 5 -0.9606414 -55.0406960 71 TORSION 2 3 4 13 1.1465672 65.6934594 72 TORSION 2 3 11 20 1.0124062 58.0066045 73 TORSION 2 3 11 21 -1.0764037 -61.6733865 74 TORSION 3 2 1 6 -0.9738533 -55.7976841 75 TORSION 3 2 1 8 1.1271790 64.5825972 76 TORSION 3 4 5 6 0.9738330 55.7965201 77 TORSION 3 4 5 16 -1.1271911 -64.5832907 78 TORSION 4 3 2 9 -1.1465543 -65.6927209 79 TORSION 4 3 11 19 -1.0124284 -58.0078756 80 TORSION 4 3 11 21 1.0763740 61.6716856 81 TORSION 4 5 6 17 1.1305022 64.7730049 82 TORSION 5 4 3 12 1.0857968 62.2115760 83 TORSION 5 6 1 8 -1.1327389 -64.9011599 84 TORSION 6 1 2 9 1.1263061 64.5325881 85 TORSION 6 5 4 13 -1.1263531 -64.5352785 86 TORSION 7 1 2 9 -1.0124889 -58.0113380 87 TORSION 7 1 2 10 1.0325491 59.1607068 88 TORSION 7 1 6 17 1.0067136 57.6804390 89 TORSION 7 1 6 18 -1.0392140 -59.5425756 90 TORSION 8 1 2 10 -1.0108089 -57.9150859 91 TORSION 8 1 6 18 1.0061316 57.6470923 92 TORSION 9 2 3 11 1.0176111 58.3048200 93 TORSION 10 2 3 11 -1.0137264 -58.0822447 94 TORSION 10 2 3 12 1.0588932 60.6701116 95 TORSION 11 3 4 13 -1.0176020 -58.3042987 96 TORSION 11 3 4 14 1.0137328 58.0826093 97 TORSION 12 3 4 14 -1.0588452 -60.6673606 98 TORSION 12 3 11 19 1.0527361 60.3173376 99 TORSION 12 3 11 20 -1.0528369 -60.3231102 100 TORSION 13 4 5 15 1.0124516 58.0092041 101 TORSION 14 4 5 15 -1.0325848 -59.1627496 102 TORSION 14 4 5 16 1.0107718 57.9129570 103 TORSION 15 5 6 17 -1.0067065 -57.6800354 104 TORSION 15 5 6 18 1.0392287 59.5434185 105 TORSION 16 5 6 18 -1.0060907 -57.6447501 106 PLA.BEND 1 2 3 11 -0.0155520 -0.8910649 107 PLA.BEND 1 6 5 15 0.0340900 1.9532116 108 PLA.BEND 2 1 6 18 -0.0324960 -1.8618836 109 PLA.BEND 2 3 4 14 0.0340812 1.9527111 110 PLA.BEND 2 3 11 19 -0.0219972 -1.2603440 111 PLA.BEND 3 2 1 7 0.0268320 1.5373616 112 PLA.BEND 3 4 5 15 -0.0268416 -1.5379129 113 PLA.BEND 4 3 2 10 -0.0340717 -1.9521651 114 PLA.BEND 4 3 11 20 0.0219765 1.2591632 115 PLA.BEND 4 5 6 18 0.0325122 1.8628145 116 PLA.BEND 5 4 3 11 0.0155575 0.8913777 117 PLA.BEND 5 6 1 7 -0.0340745 -1.9523251 118 PLA.BEND 6 1 2 10 0.0277601 1.5905362 119 PLA.BEND 6 5 4 14 -0.0278024 -1.5929602 120 PLA.BEND 8 1 2 9 0.0810073 4.6413778 121 PLA.BEND 8 1 6 17 -0.0845650 -4.8452165 122 PLA.BEND 9 2 3 12 -0.0486885 -2.7896458 123 PLA.BEND 12 3 4 13 0.0489709 2.8058265 124 PLA.BEND 12 3 11 21 -0.0000513 -0.0029421 125 PLA.BEND 13 4 5 16 -0.0809754 -4.6395464 126 PLA.BEND 16 5 6 17 0.0845970 4.8470527 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5313329 * 2.5399662 * 2.9469287 * 2 C 1.5313329 * 0.0000000 1.5320202 * 2.5125242 * 3 C 2.5399662 * 1.5320202 * 0.0000000 1.5319903 * 4 C 2.9469287 * 2.5125242 * 1.5319903 * 0.0000000 5 C 2.5231287 * 2.9469356 * 2.5399612 * 1.5313372 * 6 C 1.5310896 * 2.5250199 * 2.9721641 * 2.5250240 * 7 H 1.0963852 * 2.1689532 * 3.4881482 3.9428069 8 H 1.0991385 * 2.1576447 * 2.8123408 * 3.3517009 9 H 2.1607464 * 1.1008889 * 2.1523738 * 2.7808486 * 10 H 2.1722129 * 1.0976381 * 2.1642734 * 3.4656639 11 C 3.8943550 2.5265295 * 1.5278282 * 2.5264991 * 12 H 2.7729327 * 2.1421687 * 1.1018013 * 2.1420967 * 13 H 3.3492670 2.7808661 * 2.1523632 * 1.1008884 * 14 H 3.9458930 3.4656563 2.1642234 * 1.0976405 * 15 H 3.4769542 3.9428088 3.4881351 2.1689557 * 16 H 2.7954275 * 3.3517390 2.8123780 * 2.1576734 * 17 H 2.1572387 * 2.7957351 * 3.3712920 2.7957571 * 18 H 2.1705302 * 3.4782722 3.9691881 3.4782746 19 H 4.7090850 3.4848621 2.1771958 * 2.7720124 * 20 H 4.2068045 2.7720964 * 2.1772552 * 3.4848720 21 H 4.2010999 2.7873808 * 2.1662433 * 2.7873410 * C C H H 1 C 2.5231287 * 1.5310896 * 1.0963852 * 1.0991385 * 2 C 2.9469356 * 2.5250199 * 2.1689532 * 2.1576447 * 3 C 2.5399612 * 2.9721641 * 3.4881482 2.8123408 * 4 C 1.5313372 * 2.5250240 * 3.9428069 3.3517009 5 C 0.0000000 1.5310880 * 3.4769486 2.7954256 * 6 C 1.5310880 * 0.0000000 2.1707318 * 2.1579273 * 7 H 3.4769486 2.1707318 * 0.0000000 1.7638530 * 8 H 2.7954256 * 2.1579273 * 1.7638530 * 0.0000000 9 H 3.3492518 2.7968723 * 2.4838014 * 3.0645384 10 H 3.9459082 3.4797759 2.5060519 * 2.4835835 * 11 C 3.8943452 4.3822584 4.6900308 4.2172099 12 H 2.7728983 * 3.3332096 3.7722426 2.5939180 * 13 H 2.1607361 * 2.7968836 * 4.1675698 4.0233209 14 H 2.1722249 * 3.4797845 4.9837918 4.1747960 15 H 1.0963870 * 2.1707379 * 4.3149318 3.7959179 16 H 1.0991423 * 2.1579115 * 3.7959044 2.6182969 * 17 H 2.1572492 * 1.0992000 * 2.4805998 * 3.0616661 18 H 2.1705265 * 1.0963570 * 2.5093682 * 2.4810048 * 19 H 4.2067271 5.0087509 5.6041393 4.9128889 20 H 4.7091347 5.0088114 4.8731391 4.4146820 21 H 4.2010765 4.5500627 4.8675983 4.7619396 H H C H 1 C 2.1607464 * 2.1722129 * 3.8943550 2.7729327 * 2 C 1.1008889 * 1.0976381 * 2.5265295 * 2.1421687 * 3 C 2.1523738 * 2.1642734 * 1.5278282 * 1.1018013 * 4 C 2.7808486 * 3.4656639 2.5264991 * 2.1420967 * 5 C 3.3492518 3.9459082 3.8943452 2.7728983 * 6 C 2.7968723 * 3.4797759 4.3822584 3.3332096 7 H 2.4838014 * 2.5060519 * 4.6900308 3.7722426 8 H 3.0645384 2.4835835 * 4.2172099 2.5939180 * 9 H 0.0000000 1.7653900 * 2.7381449 * 3.0491456 10 H 1.7653900 * 0.0000000 2.7523356 * 2.4720639 * 11 C 2.7381449 * 2.7523356 * 0.0000000 2.1476927 * 12 H 3.0491456 2.4720639 * 2.1476927 * 0.0000000 13 H 2.5954822 * 3.7788171 2.7381259 * 3.0491011 14 H 3.7787980 4.3008493 2.7522747 * 2.4719364 * 15 H 4.1675431 4.9838010 4.6900060 3.7721959 16 H 4.0233360 4.1748521 4.2172464 2.5939243 * 17 H 2.6174966 * 3.7958119 4.5613359 4.0077797 18 H 3.7974930 4.3168819 5.4290484 4.1510957 19 H 3.7513232 3.7559267 1.0952274 * 2.4971880 * 20 H 3.0765793 2.5441491 * 1.0952363 * 2.4972924 * 21 H 2.5438634 * 3.1204374 1.0964174 * 3.0636359 H H H H 1 C 3.3492670 3.9458930 3.4769542 2.7954275 * 2 C 2.7808661 * 3.4656563 3.9428088 3.3517390 3 C 2.1523632 * 2.1642234 * 3.4881351 2.8123780 * 4 C 1.1008884 * 1.0976405 * 2.1689557 * 2.1576734 * 5 C 2.1607361 * 2.1722249 * 1.0963870 * 1.0991423 * 6 C 2.7968836 * 3.4797845 2.1707379 * 2.1579115 * 7 H 4.1675698 4.9837918 4.3149318 3.7959044 8 H 4.0233209 4.1747960 3.7959179 2.6182969 * 9 H 2.5954822 * 3.7787980 4.1675431 4.0233360 10 H 3.7788171 4.3008493 4.9838010 4.1748521 11 C 2.7381259 * 2.7522747 * 4.6900060 4.2172464 12 H 3.0491011 2.4719364 * 3.7721959 2.5939243 * 13 H 0.0000000 1.7653939 * 2.4837728 * 3.0645493 14 H 1.7653939 * 0.0000000 2.5060754 * 2.4836111 * 15 H 2.4837728 * 2.5060754 * 0.0000000 1.7638482 * 16 H 3.0645493 2.4836111 * 1.7638482 * 0.0000000 17 H 2.6175293 * 3.7958488 2.4806182 * 3.0616634 18 H 3.7975002 4.3168890 2.5093776 * 2.4809670 * 19 H 3.0765247 2.5440240 * 4.8730503 4.4146405 20 H 3.7513282 3.7558951 5.6041684 4.9129963 21 H 2.5438296 * 3.1203719 4.8675510 4.7619598 H H H H 1 C 2.1572387 * 2.1705302 * 4.7090850 4.2068045 2 C 2.7957351 * 3.4782722 3.4848621 2.7720964 * 3 C 3.3712920 3.9691881 2.1771958 * 2.1772552 * 4 C 2.7957571 * 3.4782746 2.7720124 * 3.4848720 5 C 2.1572492 * 2.1705265 * 4.2067271 4.7091347 6 C 1.0992000 * 1.0963570 * 5.0087509 5.0088114 7 H 2.4805998 * 2.5093682 * 5.6041393 4.8731391 8 H 3.0616661 2.4810048 * 4.9128889 4.4146820 9 H 2.6174966 * 3.7974930 3.7513232 3.0765793 10 H 3.7958119 4.3168819 3.7559267 2.5441491 * 11 C 4.5613359 5.4290484 1.0952274 * 1.0952363 * 12 H 4.0077797 4.1510957 2.4971880 * 2.4972924 * 13 H 2.6175293 * 3.7975002 3.0765247 3.7513282 14 H 3.7958488 4.3168890 2.5440240 * 3.7558951 15 H 2.4806182 * 2.5093776 * 4.8730503 5.6041684 16 H 3.0616634 2.4809670 * 4.4146405 4.9129963 17 H 0.0000000 1.7645896 * 5.2457021 5.2457431 18 H 1.7645896 * 0.0000000 6.0171644 6.0172318 19 H 5.2457021 6.0171644 0.0000000 1.7751123 * 20 H 5.2457431 6.0172318 1.7751123 * 0.0000000 21 H 4.4609978 5.6425341 1.7731179 * 1.7731047 * H 1 C 4.2010999 2 C 2.7873808 * 3 C 2.1662433 * 4 C 2.7873410 * 5 C 4.2010765 6 C 4.5500627 7 H 4.8675983 8 H 4.7619396 9 H 2.5438634 * 10 H 3.1204374 11 C 1.0964174 * 12 H 3.0636359 13 H 2.5438296 * 14 H 3.1203719 15 H 4.8675510 16 H 4.7619598 17 H 4.4609978 18 H 5.6425341 19 H 1.7731179 * 20 H 1.7731047 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 389.5 SECONDS ( 6.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 381.7 SECONDS ( 6.4 MIN) CPU UTILIZATION: STEP = 112.29%, TOTAL = 102.03% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.99902418E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63009E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6318 - H 17 Y, SHELL 82, AO 220 0.6170 - H 18 Y, SHELL 86, AO 226 0.6112 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5940 - H 8 Z, SHELL 44, AO 150 0.5940 - H 16 Z, SHELL 78, AO 215 0.5929 - H 21 Y, SHELL 98, AO 244 0.5741 - H 9 Z, SHELL 48, AO 156 0.5741 - H 13 Z, SHELL 66, AO 197 0.5658 - H 9 Y, SHELL 48, AO 155 0.5658 - H 13 Y, SHELL 66, AO 196 0.5626 - H 8 Y, SHELL 44, AO 149 0.5626 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5355 - H 12 Z, SHELL 62, AO 191 0.4803 - H 18 X, SHELL 86, AO 225 0.4550 - C 3 XZ, SHELL 18, AO 68 0.4432 - H 20 X, SHELL 94, AO 237 0.4432 - H 19 X, SHELL 90, AO 231 0.4395 - C 3 XY, SHELL 18, AO 67 0.4346 - C 1 XZ, SHELL 6, AO 22 0.4346 - C 5 XZ, SHELL 30, AO 114 0.4337 - C 6 XY, SHELL 36, AO 136 0.4322 - C 2 XZ, SHELL 12, AO 45 0.4322 - C 4 XZ, SHELL 24, AO 91 0.4297 - H 7 X, SHELL 40, AO 142 0.4296 - H 15 X, SHELL 74, AO 207 0.4288 - H 10 X, SHELL 52, AO 160 0.4288 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4187 - C 6 X, SHELL 32, AO 118 0.4145 - C 3 X, SHELL 14, AO 49 0.4124 - C 6 Z, SHELL 32, AO 120 0.4112 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 2 Y, SHELL 8, AO 27 0.4110 - C 4 Y, SHELL 20, AO 73 0.4093 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4081 - C 11 Z, SHELL 54, AO 167 0.4074 - C 11 XZ, SHELL 58, AO 184 0.4070 - C 3 Y, SHELL 14, AO 50 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4010 - C 3 Z, SHELL 14, AO 51 0.3795 - C 2 XY, SHELL 12, AO 44 0.3795 - C 4 XY, SHELL 24, AO 90 0.3738 - C 1 XY, SHELL 6, AO 21 0.3738 - C 5 XY, SHELL 30, AO 113 0.3706 - H 15 Z, SHELL 74, AO 209 0.3706 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3601 - H 19 Z, SHELL 90, AO 233 0.3601 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3521 - C 11 XY, SHELL 58, AO 183 0.3391 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3132 - H 21 S, SHELL 95, AO 240 0.3116 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3076 - H 17 S, SHELL 79, AO 216 0.3066 - H 16 S, SHELL 75, AO 210 0.3066 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3031 - H 12 S, SHELL 59, AO 186 0.2983 - C 5 YZ, SHELL 30, AO 115 0.2983 - C 1 YZ, SHELL 6, AO 23 0.2933 - C 2 YZ, SHELL 12, AO 46 0.2933 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2007 - H 19 Y, SHELL 90, AO 232 0.1934 - H 14 Y, SHELL 70, AO 202 0.1934 - H 10 Y, SHELL 52, AO 161 0.1928 - H 15 Y, SHELL 74, AO 208 0.1928 - H 7 Y, SHELL 40, AO 143 0.1534 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1480 - H 9 X, SHELL 48, AO 154 0.1480 - H 13 X, SHELL 66, AO 195 0.1479 - H 16 X, SHELL 78, AO 213 0.1479 - H 8 X, SHELL 44, AO 148 0.1465 - H 17 X, SHELL 82, AO 219 0.1459 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1259 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 5 ZZ, SHELL 30, AO 112 0.1195 - C 1 ZZ, SHELL 6, AO 20 0.1175 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1143 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1105 - C 2 YY, SHELL 12, AO 42 0.1105 - C 4 YY, SHELL 24, AO 88 0.1096 - C 5 YY, SHELL 30, AO 111 0.1096 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9893E-01 - C 5 XX, SHELL 30, AO 110 0.9893E-01 - C 1 XX, SHELL 6, AO 18 0.9857E-01 - C 6 ZZ, SHELL 36, AO 135 0.9845E-01 - C 2 XX, SHELL 12, AO 41 0.9845E-01 - C 4 XX, SHELL 24, AO 87 0.9791E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9376E-01 - C 3 Y, SHELL 15, AO 54 0.9264E-01 - C 3 XX, SHELL 18, AO 64 0.9155E-01 - C 11 S, SHELL 55, AO 168 0.8655E-01 - C 3 Z, SHELL 15, AO 55 0.8564E-01 - C 5 Z, SHELL 27, AO 101 0.8564E-01 - C 1 Z, SHELL 3, AO 9 0.8364E-01 - C 2 Z, SHELL 9, AO 32 0.8364E-01 - C 4 Z, SHELL 21, AO 78 0.7707E-01 - C 6 S, SHELL 33, AO 121 0.7627E-01 - C 5 S, SHELL 27, AO 98 0.7627E-01 - C 1 S, SHELL 3, AO 6 0.7549E-01 - C 4 S, SHELL 21, AO 75 0.7549E-01 - C 2 S, SHELL 9, AO 29 0.7489E-01 - C 11 Z, SHELL 55, AO 171 0.7249E-01 - C 3 S, SHELL 15, AO 52 0.7216E-01 - C 2 Y, SHELL 9, AO 31 0.7216E-01 - C 4 Y, SHELL 21, AO 77 0.7205E-01 - C 1 Y, SHELL 3, AO 8 0.7205E-01 - C 5 Y, SHELL 27, AO 100 0.6795E-01 - C 3 X, SHELL 15, AO 53 0.6652E-01 - C 6 Z, SHELL 33, AO 124 0.6596E-01 - C 6 X, SHELL 33, AO 122 0.6592E-01 - C 2 X, SHELL 9, AO 30 0.6592E-01 - C 4 X, SHELL 21, AO 76 0.6534E-01 - C 5 X, SHELL 27, AO 99 0.6534E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6156E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3148E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2326E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2210E-01 - H 17 S, SHELL 80, AO 217 0.2176E-01 - H 16 S, SHELL 76, AO 211 0.2176E-01 - H 8 S, SHELL 42, AO 146 0.2170E-01 - H 13 S, SHELL 64, AO 193 0.2170E-01 - H 9 S, SHELL 46, AO 152 0.2006E-01 - H 12 S, SHELL 60, AO 187 0.1933E-01 - C 11 Z, SHELL 56, AO 175 0.1646E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1521E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1357E-01 - C 5 Z, SHELL 28, AO 105 0.1357E-01 - C 1 Z, SHELL 4, AO 13 0.1304E-01 - C 5 Y, SHELL 28, AO 104 0.1304E-01 - C 1 Y, SHELL 4, AO 12 0.1288E-01 - C 11 X, SHELL 57, AO 177 0.1199E-01 - C 2 Z, SHELL 10, AO 36 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1193E-01 - C 6 Z, SHELL 34, AO 128 0.1140E-01 - C 3 Y, SHELL 16, AO 58 0.1124E-01 - H 20 S, SHELL 93, AO 236 0.1123E-01 - H 19 S, SHELL 89, AO 230 0.1118E-01 - C 3 X, SHELL 16, AO 57 0.1117E-01 - C 4 Y, SHELL 22, AO 81 0.1117E-01 - C 2 Y, SHELL 10, AO 35 0.8399E-02 - H 18 S, SHELL 85, AO 224 0.8041E-02 - H 15 S, SHELL 73, AO 206 0.8041E-02 - H 7 S, SHELL 39, AO 141 0.7695E-02 - H 10 S, SHELL 51, AO 159 0.7695E-02 - H 14 S, SHELL 69, AO 200 0.7645E-02 - H 17 S, SHELL 81, AO 218 0.7154E-02 - C 3 Z, SHELL 16, AO 59 0.6966E-02 - H 21 S, SHELL 97, AO 242 0.6564E-02 - H 9 S, SHELL 47, AO 153 0.6564E-02 - H 13 S, SHELL 65, AO 194 0.6538E-02 - H 16 S, SHELL 77, AO 212 0.6538E-02 - H 8 S, SHELL 43, AO 147 0.6245E-02 - H 12 S, SHELL 61, AO 188 0.3816E-02 - C 11 S, SHELL 56, AO 172 0.3221E-02 - C 5 X, SHELL 29, AO 107 0.3221E-02 - C 1 X, SHELL 5, AO 15 0.2907E-02 - C 6 X, SHELL 35, AO 130 0.2561E-02 - C 2 X, SHELL 11, AO 38 0.2561E-02 - C 4 X, SHELL 23, AO 84 0.2219E-02 - C 6 S, SHELL 34, AO 125 0.2129E-02 - C 1 S, SHELL 4, AO 10 0.2129E-02 - C 5 S, SHELL 28, AO 102 0.2059E-02 - C 2 S, SHELL 10, AO 33 0.2059E-02 - C 4 S, SHELL 22, AO 79 0.1830E-02 - C 3 S, SHELL 16, AO 56 0.1568E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1244E-02 - C 1 Y, SHELL 5, AO 16 0.1244E-02 - C 5 Y, SHELL 29, AO 108 0.1219E-02 - C 2 Y, SHELL 11, AO 39 0.1218E-02 - C 4 Y, SHELL 23, AO 85 0.9439E-03 - C 11 Z, SHELL 57, AO 179 0.9134E-03 - C 6 Y, SHELL 35, AO 131 0.6951E-03 - C 1 Z, SHELL 5, AO 17 0.6950E-03 - C 5 Z, SHELL 29, AO 109 0.5798E-03 - C 3 Y, SHELL 17, AO 62 0.5357E-03 - C 2 Z, SHELL 11, AO 40 0.5356E-03 - C 4 Z, SHELL 23, AO 86 0.2884E-03 - C 3 Z, SHELL 17, AO 63 0.5727E-04 - C 11 S, SHELL 57, AO 176 0.4418E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3355E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332345819 66498 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.78 , TOTAL = 399.2 SECONDS ( 6.7 MIN) WALL CLOCK TIME: STEP = 10.12 , TOTAL = 391.8 SECONDS ( 6.5 MIN) CPU UTILIZATION: STEP = 96.63%, TOTAL = 101.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309015231 -273.309015231 0.156924608 0.000130382 0.000000000 1.000000000 2 1 0 -273.309017184 -0.000001953 0.019077526 0.000023865 0.000000000 1.000000000 3 2 0 -273.309017265 -0.000000080 0.002579733 0.000007805 0.000000000 1.000000000 4 3 0 -273.309017270 -0.000000006 0.001452841 0.000003356 0.000000000 1.000000000 5 4 0 -273.309017271 -0.000000001 0.000189271 0.000000485 0.000000000 1.000000000 6 5 0 -273.309017271 0.000000000 0.000028983 0.000000083 0.000000000 1.000000000 7 6 0 -273.309017271 0.000000000 0.000009350 0.000000030 0.000000000 1.000000000 8 7 0 -273.309017271 0.000000000 0.000001732 0.000000005 0.000000000 1.000000000 9 8 0 -273.309017271 0.000000000 0.000000589 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.30 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090172711 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.38 , TOTAL = 415.6 SECONDS ( 6.9 MIN) WALL CLOCK TIME: STEP = 16.28 , TOTAL = 408.1 SECONDS ( 6.8 MIN) CPU UTILIZATION: STEP = 100.63%, TOTAL = 101.84% Smallest alpha-alpha delta epsilon is: 0.49023592 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090172711 E(1)= 0.0 E(2)= -1.0706418154 E(MP2)= -274.3796590865 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 27.05 , TOTAL = 442.7 SECONDS ( 7.4 MIN) WALL CLOCK TIME: STEP = 26.10 , TOTAL = 434.2 SECONDS ( 7.2 MIN) CPU UTILIZATION: STEP = 103.63%, TOTAL = 101.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.77 , TOTAL = 462.4 SECONDS ( 7.7 MIN) WALL CLOCK TIME: STEP = 17.17 , TOTAL = 451.4 SECONDS ( 7.5 MIN) CPU UTILIZATION: STEP = 115.10%, TOTAL = 102.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 462.6 SECONDS ( 7.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 451.5 SECONDS ( 7.5 MIN) CPU UTILIZATION: STEP = 98.72%, TOTAL = 102.44% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.45 , TOTAL = 483.0 SECONDS ( 8.1 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 471.7 SECONDS ( 7.9 MIN) CPU UTILIZATION: STEP = 101.37%, TOTAL = 102.40% NSERCH= 4 ENERGY= -274.3796591 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000499 -0.0001110 0.0000692 2 C 6.0 -0.0000712 -0.0000755 -0.0000188 3 C 6.0 0.0000964 0.0000165 0.0000940 4 C 6.0 -0.0000817 0.0000601 -0.0000341 5 C 6.0 0.0000549 0.0001149 0.0000768 6 C 6.0 -0.0000645 -0.0000021 0.0001351 7 H 1.0 0.0000701 0.0000388 -0.0000404 8 H 1.0 -0.0000116 -0.0000833 0.0000274 9 H 1.0 0.0000279 -0.0000888 -0.0000405 10 H 1.0 -0.0000779 0.0000625 -0.0000300 11 C 6.0 0.0001125 0.0000025 -0.0003373 12 H 1.0 -0.0000226 0.0000005 -0.0000374 13 H 1.0 0.0000274 0.0000896 -0.0000379 14 H 1.0 -0.0000794 -0.0000636 -0.0000312 15 H 1.0 0.0000690 -0.0000377 -0.0000395 16 H 1.0 -0.0000127 0.0000832 0.0000299 17 H 1.0 0.0000154 -0.0000015 0.0000556 18 H 1.0 -0.0000678 0.0000001 -0.0000452 19 H 1.0 -0.0000273 0.0000183 0.0000687 20 H 1.0 -0.0000258 -0.0000224 0.0000630 21 H 1.0 0.0000192 -0.0000009 0.0000725 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 0.0003133 0.0000023 2 SYM.CRD. 1.4487042 -0.0000072 3 SYM.CRD. -1.9099087 -0.0000939 4 SYM.CRD. -0.1245723 -0.0000501 5 SYM.CRD. -0.0019446 -0.0000005 6 SYM.CRD. 2.9010335 0.0001822 7 SYM.CRD. -0.0175513 -0.0000027 8 SYM.CRD. 1.2829275 0.0000739 9 SYM.CRD. 2.0735200 0.0002068 10 SYM.CRD. -0.0051843 0.0000035 11 SYM.CRD. -0.0101306 -0.0000039 12 SYM.CRD. -0.7805225 -0.0000628 13 SYM.CRD. 0.0033912 -0.0000007 14 SYM.CRD. 0.0117982 -0.0000073 15 SYM.CRD. 0.5653425 0.0000216 16 SYM.CRD. -0.2659745 -0.0000123 17 SYM.CRD. -0.0074278 0.0000044 18 SYM.CRD. -0.1908694 0.0000116 19 SYM.CRD. 0.0002144 -0.0000015 20 SYM.CRD. -0.8448104 0.0000380 21 SYM.CRD. 0.0007018 0.0000035 22 SYM.CRD. 0.8693952 -0.0000479 23 SYM.CRD. 2.3318037 0.0001038 24 SYM.CRD. -0.4492384 -0.0000332 25 SYM.CRD. 0.0127262 0.0000027 26 SYM.CRD. -0.0144249 0.0000016 27 SYM.CRD. 0.0148864 0.0000141 28 SYM.CRD. -0.0127855 0.0000034 29 SYM.CRD. -0.1453594 0.0000001 30 SYM.CRD. 0.0955158 -0.0000006 31 SYM.CRD. -0.0827315 -0.0000089 32 SYM.CRD. 2.2330999 -0.0000477 33 SYM.CRD. 0.0199170 0.0000027 34 SYM.CRD. 0.1047309 -0.0000691 35 SYM.CRD. 0.0008897 -0.0000006 36 SYM.CRD. 0.0456750 0.0002351 37 SYM.CRD. 0.0633313 -0.0001259 38 SYM.CRD. -0.0560455 -0.0000073 39 SYM.CRD. 0.0082767 -0.0000192 40 SYM.CRD. 0.0406451 -0.0000954 41 SYM.CRD. 0.0058248 -0.0000140 42 SYM.CRD. 0.0598877 -0.0001216 43 SYM.CRD. 0.0003194 0.0000029 44 SYM.CRD. -0.0383687 -0.0000565 45 SYM.CRD. -0.0000120 -0.0000066 46 SYM.CRD. -0.0096406 0.0000197 47 SYM.CRD. 0.0001436 -0.0000014 48 SYM.CRD. 0.0153976 0.0000431 49 SYM.CRD. 0.0017503 0.0000024 50 SYM.CRD. 0.0163191 0.0000435 51 SYM.CRD. -0.0000838 0.0000005 52 SYM.CRD. 0.0215406 0.0000292 53 SYM.CRD. 0.0109099 0.0000237 54 SYM.CRD. -0.0000157 0.0000053 55 SYM.CRD. 0.0261092 0.0000046 56 SYM.CRD. 0.0001045 0.0000015 57 SYM.CRD. 0.0222030 -0.0000416 MAXIMUM GRADIENT = 0.0002351 RMS GRADIENT = 0.0000631 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000011606 PREDICTED ENERGY CHANGE WAS -0.0000015284 RATIO= -0.759 GDIIS STEP HAS LENGTH = 0.004540 RADIUS OF STEP TAKEN= 0.00454 CURRENT TRUST RADIUS= 0.25000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000014 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000145 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00149454 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 483.0 SECONDS ( 8.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 471.7 SECONDS ( 7.9 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.40% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.2139226531 -1.2612552870 1.1770849503 C 6.0 0.1729947545 -1.2560111213 -0.3043597946 C 6.0 -0.3280649667 -0.0000075474 -1.0241668952 C 6.0 0.1730125990 1.2560068630 -0.3043530865 C 6.0 -0.2139049990 1.2612474439 1.1770726855 C 6.0 0.2913663727 -0.0000002475 1.8823072046 H 1.0 0.1839492753 -2.1570808656 1.6683619703 H 1.0 -1.3086330779 -1.3084140134 1.2629771931 H 1.0 1.2694313751 -1.2968194462 -0.3933505351 H 1.0 -0.2205045367 -2.1503977607 -0.8044269425 C 6.0 0.0864850550 0.0000109936 -2.4943823086 H 1.0 -1.4285959207 0.0000379606 -0.9725062247 H 1.0 1.2694500413 1.2968379796 -0.3933448341 H 1.0 -0.2205003328 2.1503851094 -0.8044289671 H 1.0 0.1839885646 2.1570690318 1.6683365565 H 1.0 -1.3086122171 1.3084267248 1.2629960700 H 1.0 1.3904992434 0.0000032358 1.8754822840 H 1.0 -0.0226090584 -0.0000021222 2.9327925925 H 1.0 -0.2928728918 0.8874428680 -3.0121931663 H 1.0 -0.2928483338 -0.8874045174 -3.0122203631 H 1.0 1.1795540288 0.0000254211 -2.5797336896 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8934485 1.5311470 2 STRETCH 1 6 2.8928366 1.5308232 3 STRETCH 1 7 2.0719523 1.0964300 4 STRETCH 1 8 2.0769735 1.0990870 5 STRETCH 2 3 2.8948779 1.5319034 6 STRETCH 2 9 2.0802082 1.1007988 7 STRETCH 2 10 2.0742586 1.0976504 8 STRETCH 3 4 2.8949117 1.5319213 9 STRETCH 3 11 2.8866363 1.5275422 10 STRETCH 3 12 2.0819922 1.1017428 11 STRETCH 4 5 2.8934139 1.5311287 12 STRETCH 4 13 2.0802115 1.1008005 13 STRETCH 4 14 2.0742624 1.0976524 14 STRETCH 5 6 2.8928248 1.5308170 15 STRETCH 5 15 2.0719499 1.0964287 16 STRETCH 5 16 2.0769737 1.0990872 17 STRETCH 6 17 2.0771001 1.0991541 18 STRETCH 6 18 2.0719019 1.0964033 19 STRETCH 11 19 2.0697254 1.0952515 20 STRETCH 11 20 2.0697086 1.0952426 21 STRETCH 11 21 2.0718886 1.0963962 22 BEND 1 2 3 1.9549558 112.0107146 23 BEND 1 2 9 1.9068745 109.2558594 24 BEND 1 2 10 1.9256042 110.3289922 25 BEND 1 6 5 1.9365371 110.9554000 26 BEND 1 6 17 1.9041484 109.0996684 27 BEND 1 6 18 1.9250209 110.2955712 28 BEND 2 1 6 1.9385242 111.0692536 29 BEND 2 1 7 1.9226351 110.1588758 30 BEND 2 1 8 1.9044003 109.1140982 31 BEND 2 3 4 1.9224591 110.1487921 32 BEND 2 3 11 1.9428063 111.3145989 33 BEND 2 3 12 1.8804457 107.7415994 34 BEND 3 2 9 1.8946223 108.5538620 35 BEND 3 2 10 1.9142539 109.6786666 36 BEND 3 4 5 1.9549489 112.0103220 37 BEND 3 4 13 1.8946477 108.5553176 38 BEND 3 4 14 1.9142336 109.6775085 39 BEND 3 11 19 1.9401867 111.1645100 40 BEND 3 11 20 1.9402009 111.1653242 41 BEND 3 11 21 1.9235528 110.2114544 42 BEND 4 3 11 1.9427815 111.3131787 43 BEND 4 3 12 1.8803828 107.7379986 44 BEND 4 5 6 1.9385377 111.0700289 45 BEND 4 5 15 1.9226142 110.1576807 46 BEND 4 5 16 1.9044317 109.1158979 47 BEND 5 4 13 1.9068783 109.2560800 48 BEND 5 4 14 1.9256088 110.3292559 49 BEND 5 6 17 1.9041321 109.0987302 50 BEND 5 6 18 1.9250371 110.2965003 51 BEND 6 1 7 1.9251324 110.3019617 52 BEND 6 1 8 1.9051007 109.1542278 53 BEND 6 5 15 1.9251265 110.3016263 54 BEND 6 5 16 1.9050905 109.1536438 55 BEND 7 1 8 1.8664462 106.9394893 56 BEND 9 2 10 1.8650600 106.8600638 57 BEND 11 3 12 1.8925339 108.4342026 58 BEND 13 4 14 1.8650537 106.8597047 59 BEND 15 5 16 1.8664379 106.9390118 60 BEND 17 6 18 1.8674401 106.9964377 61 BEND 19 11 20 1.8891564 108.2406868 62 BEND 19 11 21 1.8844119 107.9688465 63 BEND 20 11 21 1.8844114 107.9688191 64 TORSION 1 2 3 4 0.9612907 55.0779006 65 TORSION 1 2 3 12 -1.0853859 -62.1880305 66 TORSION 1 6 5 4 -0.9684735 -55.4894446 67 TORSION 1 6 5 16 1.1320806 64.8634381 68 TORSION 2 1 6 5 0.9684619 55.4887779 69 TORSION 2 1 6 17 -1.1298582 -64.7361040 70 TORSION 2 3 4 5 -0.9612908 -55.0779052 71 TORSION 2 3 4 13 1.1457503 65.6466580 72 TORSION 2 3 11 20 1.0126384 58.0199068 73 TORSION 2 3 11 21 -1.0760665 -61.6540677 74 TORSION 3 2 1 6 -0.9745264 -55.8362499 75 TORSION 3 2 1 8 1.1264016 64.5380566 76 TORSION 3 4 5 6 0.9745306 55.8364896 77 TORSION 3 4 5 16 -1.1264136 -64.5387475 78 TORSION 4 3 2 9 -1.1457329 -65.6456597 79 TORSION 4 3 11 19 -1.0126526 -58.0207182 80 TORSION 4 3 11 21 1.0760438 61.6527660 81 TORSION 4 5 6 17 1.1298563 64.7359949 82 TORSION 5 4 3 12 1.0854248 62.1902608 83 TORSION 5 6 1 8 -1.1320513 -64.8617619 84 TORSION 6 1 2 9 1.1253793 64.4794849 85 TORSION 6 5 4 13 -1.1254052 -64.4809683 86 TORSION 7 1 2 9 -1.0129114 -58.0355477 87 TORSION 7 1 2 10 1.0325627 59.1614866 88 TORSION 7 1 6 17 1.0069864 57.6960724 89 TORSION 7 1 6 18 -1.0394169 -59.5542001 90 TORSION 8 1 2 10 -1.0114039 -57.9491742 91 TORSION 8 1 6 18 1.0064107 57.6630837 92 TORSION 9 2 3 11 1.0179380 58.3235495 93 TORSION 10 2 3 11 -1.0139749 -58.0964839 94 TORSION 10 2 3 12 1.0588629 60.6683759 95 TORSION 11 3 4 13 -1.0179349 -58.3233736 96 TORSION 11 3 4 14 1.0139737 58.0964141 97 TORSION 12 3 4 14 -1.0588108 -60.6653883 98 TORSION 12 3 11 19 1.0528392 60.3232420 99 TORSION 12 3 11 20 -1.0529449 -60.3292994 100 TORSION 13 4 5 15 1.0128729 58.0333409 101 TORSION 14 4 5 15 -1.0325986 -59.1635423 102 TORSION 14 4 5 16 1.0113644 57.9469115 103 TORSION 15 5 6 17 -1.0069670 -57.6949605 104 TORSION 15 5 6 18 1.0394360 59.5552933 105 TORSION 16 5 6 18 -1.0063720 -57.6608686 106 PLA.BEND 1 2 3 11 -0.0154188 -0.8834320 107 PLA.BEND 1 6 5 15 0.0338943 1.9419988 108 PLA.BEND 2 1 6 18 -0.0323502 -1.8535324 109 PLA.BEND 2 3 4 14 0.0338582 1.9399319 110 PLA.BEND 2 3 11 19 -0.0215850 -1.2367309 111 PLA.BEND 3 2 1 7 0.0266777 1.5285190 112 PLA.BEND 3 4 5 15 -0.0266856 -1.5289718 113 PLA.BEND 4 3 2 10 -0.0338459 -1.9392254 114 PLA.BEND 4 3 11 20 0.0215720 1.2359869 115 PLA.BEND 4 5 6 18 0.0323480 1.8534034 116 PLA.BEND 5 4 3 11 0.0154055 0.8826677 117 PLA.BEND 5 6 1 7 -0.0338852 -1.9414812 118 PLA.BEND 6 1 2 10 0.0273041 1.5644094 119 PLA.BEND 6 5 4 14 -0.0273256 -1.5656443 120 PLA.BEND 8 1 2 9 0.0800339 4.5856044 121 PLA.BEND 8 1 6 17 -0.0838519 -4.8043597 122 PLA.BEND 9 2 3 12 -0.0481735 -2.7601402 123 PLA.BEND 12 3 4 13 0.0484528 2.7761409 124 PLA.BEND 12 3 11 21 -0.0000542 -0.0031058 125 PLA.BEND 13 4 5 16 -0.0800045 -4.5839217 126 PLA.BEND 16 5 6 17 0.0838890 4.8064859 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5311470 * 2.5395441 * 2.9463513 * 2 C 1.5311470 * 0.0000000 1.5319034 * 2.5120180 * 3 C 2.5395441 * 1.5319034 * 0.0000000 1.5319213 * 4 C 2.9463513 * 2.5120180 * 1.5319213 * 0.0000000 5 C 2.5225027 * 2.9463408 * 2.5395378 * 1.5311287 * 6 C 1.5308232 * 2.5244975 * 2.9717481 * 2.5244890 * 7 H 1.0964300 * 2.1687964 * 3.4878124 3.9421938 8 H 1.0990870 * 2.1574319 * 2.8114888 * 3.3508286 9 H 2.1605258 * 1.1007988 * 2.1521257 * 2.7797440 * 10 H 2.1718672 * 1.0976504 * 2.1642627 * 3.4653314 11 C 3.8936755 2.5261184 * 1.5275422 * 2.5261118 * 12 H 2.7725501 * 2.1422352 * 1.1017428 * 2.1422036 * 13 H 3.3482063 2.7797790 * 2.1521615 * 1.1008005 * 14 H 3.9453429 3.4653200 2.1642651 * 1.0976524 * 15 H 3.4762915 3.9421781 3.4878006 2.1687641 * 16 H 2.7944573 * 3.3508365 2.8115098 * 2.1574391 * 17 H 2.1570122 * 2.7949241 * 3.3706718 2.7949063 * 18 H 2.1702234 * 3.4777831 3.9687317 3.4777778 19 H 4.7088415 3.4847940 2.1773964 * 2.7722349 * 20 H 4.2066938 2.7722535 * 2.1773999 * 3.4847932 21 H 4.2007490 2.7871340 * 2.1662648 * 2.7871082 * C C H H 1 C 2.5225027 * 1.5308232 * 1.0964300 * 1.0990870 * 2 C 2.9463408 * 2.5244975 * 2.1687964 * 2.1574319 * 3 C 2.5395378 * 2.9717481 * 3.4878124 2.8114888 * 4 C 1.5311287 * 2.5244890 * 3.9421938 3.3508286 5 C 0.0000000 1.5308170 * 3.4762942 2.7944533 * 6 C 1.5308170 * 0.0000000 2.1703244 * 2.1576641 * 7 H 3.4762942 2.1703244 * 0.0000000 1.7641923 * 8 H 2.7944533 * 2.1576641 * 1.7641923 * 0.0000000 9 H 3.3481670 2.7958844 * 2.4837431 * 3.0643062 10 H 3.9453400 3.4791898 2.5056561 * 2.4833687 * 11 C 3.8936530 4.3814823 4.6894546 4.2161690 12 H 2.7725102 * 3.3329011 3.7719555 2.5930337 * 13 H 2.1605138 * 2.7958951 * 4.1663536 4.0220956 14 H 2.1718559 * 3.4791832 4.9832256 4.1739061 15 H 1.0964287 * 2.1703136 * 4.3141499 3.7949715 16 H 1.0990872 * 2.1576512 * 3.7949709 2.6168407 * 17 H 2.1569946 * 1.0991541 * 2.4802567 * 3.0614430 18 H 2.1702297 * 1.0964033 * 2.5088722 * 2.4807424 * 19 H 4.2066512 5.0084953 5.6039344 4.9122946 20 H 4.7088336 5.0085121 4.8731166 4.4143382 21 H 4.2007146 4.5495809 4.8673045 4.7612515 H H C H 1 C 2.1605258 * 2.1718672 * 3.8936755 2.7725501 * 2 C 1.1007988 * 1.0976504 * 2.5261184 * 2.1422352 * 3 C 2.1521257 * 2.1642627 * 1.5275422 * 1.1017428 * 4 C 2.7797440 * 3.4653314 2.5261118 * 2.1422036 * 5 C 3.3481670 3.9453400 3.8936530 2.7725102 * 6 C 2.7958844 * 3.4791898 4.3814823 3.3329011 7 H 2.4837431 * 2.5056561 * 4.6894546 3.7719555 8 H 3.0643062 2.4833687 * 4.2161690 2.5930337 * 9 H 0.0000000 1.7656412 * 2.7377848 * 3.0490346 10 H 1.7656412 * 0.0000000 2.7521718 * 2.4722680 * 11 C 2.7377848 * 2.7521718 * 0.0000000 2.1474583 * 12 H 3.0490346 2.4722680 * 2.1474583 * 0.0000000 13 H 2.5936574 * 3.7778813 2.7377956 * 3.0490277 14 H 3.7778435 4.3007829 2.7521430 * 2.4721929 * 15 H 4.1663036 4.9832162 4.6894173 3.7719043 16 H 4.0220766 4.1739290 4.2161760 2.5930190 * 17 H 2.6161057 * 3.7949270 4.5602817 4.0072854 18 H 3.7966211 4.3162685 5.4282713 4.1506816 19 H 3.7510176 3.7560544 1.0952515 * 2.4975342 * 20 H 3.0768194 2.5445505 * 1.0952426 * 2.4975809 * 21 H 2.5436501 * 3.1202881 1.0963962 * 3.0635970 H H H H 1 C 3.3482063 3.9453429 3.4762915 2.7944573 * 2 C 2.7797790 * 3.4653200 3.9421781 3.3508365 3 C 2.1521615 * 2.1642651 * 3.4878006 2.8115098 * 4 C 1.1008005 * 1.0976524 * 2.1687641 * 2.1574391 * 5 C 2.1605138 * 2.1718559 * 1.0964287 * 1.0990872 * 6 C 2.7958951 * 3.4791832 2.1703136 * 2.1576512 * 7 H 4.1663536 4.9832256 4.3141499 3.7949709 8 H 4.0220956 4.1739061 3.7949715 2.6168407 * 9 H 2.5936574 * 3.7778435 4.1663036 4.0220766 10 H 3.7778813 4.3007829 4.9832162 4.1739290 11 C 2.7377956 * 2.7521430 * 4.6894173 4.2161760 12 H 3.0490277 2.4721929 * 3.7719043 2.5930190 * 13 H 0.0000000 1.7656401 * 2.4836977 * 3.0643114 14 H 1.7656401 * 0.0000000 2.5056387 * 2.4833702 * 15 H 2.4836977 * 2.5056387 * 0.0000000 1.7641859 * 16 H 3.0643114 2.4833702 * 1.7641859 * 0.0000000 17 H 2.6161058 * 3.7949158 2.4802238 * 3.0614235 18 H 3.7966302 4.3162659 2.5088817 * 2.4807278 * 19 H 3.0768204 2.5445007 * 4.8730592 4.4143173 20 H 3.7510266 3.7560275 5.6039099 4.9123240 21 H 2.5436392 * 3.1202413 4.8672465 4.7612453 H H H H 1 C 2.1570122 * 2.1702234 * 4.7088415 4.2066938 2 C 2.7949241 * 3.4777831 3.4847940 2.7722535 * 3 C 3.3706718 3.9687317 2.1773964 * 2.1773999 * 4 C 2.7949063 * 3.4777778 2.7722349 * 3.4847932 5 C 2.1569946 * 2.1702297 * 4.2066512 4.7088336 6 C 1.0991541 * 1.0964033 * 5.0084953 5.0085121 7 H 2.4802567 * 2.5088722 * 5.6039344 4.8731166 8 H 3.0614430 2.4807424 * 4.9122946 4.4143382 9 H 2.6161057 * 3.7966211 3.7510176 3.0768194 10 H 3.7949270 4.3162685 3.7560544 2.5445505 * 11 C 4.5602817 5.4282713 1.0952515 * 1.0952426 * 12 H 4.0072854 4.1506816 2.4975342 * 2.4975809 * 13 H 2.6161058 * 3.7966302 3.0768204 3.7510266 14 H 3.7949158 4.3162659 2.5445007 * 3.7560275 15 H 2.4802238 * 2.5088817 * 4.8730592 5.6039099 16 H 3.0614235 2.4807278 * 4.4143173 4.9123240 17 H 0.0000000 1.7648740 * 5.2450607 5.2450728 18 H 1.7648740 * 0.0000000 6.0169308 6.0169503 19 H 5.2450607 6.0169308 0.0000000 1.7748474 * 20 H 5.2450728 6.0169503 1.7748474 * 0.0000000 21 H 4.4602071 5.6420867 1.7727301 * 1.7727226 * H 1 C 4.2007490 2 C 2.7871340 * 3 C 2.1662648 * 4 C 2.7871082 * 5 C 4.2007146 6 C 4.5495809 7 H 4.8673045 8 H 4.7612515 9 H 2.5436501 * 10 H 3.1202881 11 C 1.0963962 * 12 H 3.0635970 13 H 2.5436392 * 14 H 3.1202413 15 H 4.8672465 16 H 4.7612453 17 H 4.4602071 18 H 5.6420867 19 H 1.7727301 * 20 H 1.7727226 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 483.1 SECONDS ( 8.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 471.8 SECONDS ( 7.9 MIN) CPU UTILIZATION: STEP = 111.49%, TOTAL = 102.40% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 5.99975301E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62766E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6318 - H 17 Y, SHELL 82, AO 220 0.6170 - H 18 Y, SHELL 86, AO 226 0.6111 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5940 - H 8 Z, SHELL 44, AO 150 0.5940 - H 16 Z, SHELL 78, AO 215 0.5928 - H 21 Y, SHELL 98, AO 244 0.5741 - H 9 Z, SHELL 48, AO 156 0.5741 - H 13 Z, SHELL 66, AO 197 0.5659 - H 13 Y, SHELL 66, AO 196 0.5659 - H 9 Y, SHELL 48, AO 155 0.5627 - H 8 Y, SHELL 44, AO 149 0.5627 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5354 - H 12 Z, SHELL 62, AO 191 0.4803 - H 18 X, SHELL 86, AO 225 0.4547 - C 3 XZ, SHELL 18, AO 68 0.4434 - H 20 X, SHELL 94, AO 237 0.4434 - H 19 X, SHELL 90, AO 231 0.4392 - C 3 XY, SHELL 18, AO 67 0.4343 - C 1 XZ, SHELL 6, AO 22 0.4343 - C 5 XZ, SHELL 30, AO 114 0.4333 - C 6 XY, SHELL 36, AO 136 0.4321 - C 2 XZ, SHELL 12, AO 45 0.4321 - C 4 XZ, SHELL 24, AO 91 0.4297 - H 7 X, SHELL 40, AO 142 0.4297 - H 15 X, SHELL 74, AO 207 0.4290 - H 10 X, SHELL 52, AO 160 0.4290 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4195 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4187 - C 6 X, SHELL 32, AO 118 0.4145 - C 3 X, SHELL 14, AO 49 0.4124 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 4 Y, SHELL 20, AO 73 0.4110 - C 2 Y, SHELL 8, AO 27 0.4091 - C 1 Z, SHELL 2, AO 5 0.4091 - C 5 Z, SHELL 26, AO 97 0.4091 - C 6 XZ, SHELL 36, AO 137 0.4088 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4071 - C 11 XZ, SHELL 58, AO 184 0.4070 - C 3 Y, SHELL 14, AO 50 0.4067 - C 2 Z, SHELL 8, AO 28 0.4067 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3794 - C 2 XY, SHELL 12, AO 44 0.3794 - C 4 XY, SHELL 24, AO 90 0.3737 - C 1 XY, SHELL 6, AO 21 0.3737 - C 5 XY, SHELL 30, AO 113 0.3705 - H 15 Z, SHELL 74, AO 209 0.3705 - H 7 Z, SHELL 40, AO 144 0.3613 - H 10 Z, SHELL 52, AO 162 0.3613 - H 14 Z, SHELL 70, AO 203 0.3598 - H 19 Z, SHELL 90, AO 233 0.3598 - H 20 Z, SHELL 94, AO 239 0.3530 - C 6 YZ, SHELL 36, AO 138 0.3525 - C 11 XY, SHELL 58, AO 183 0.3390 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3132 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 13 S, SHELL 63, AO 192 0.3056 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2982 - C 1 YZ, SHELL 6, AO 23 0.2982 - C 5 YZ, SHELL 30, AO 115 0.2933 - C 4 YZ, SHELL 24, AO 92 0.2933 - C 2 YZ, SHELL 12, AO 46 0.2575 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 19 Y, SHELL 90, AO 232 0.2008 - H 20 Y, SHELL 94, AO 238 0.1933 - H 14 Y, SHELL 70, AO 202 0.1933 - H 10 Y, SHELL 52, AO 161 0.1928 - H 7 Y, SHELL 40, AO 143 0.1928 - H 15 Y, SHELL 74, AO 208 0.1534 - H 18 Z, SHELL 86, AO 227 0.1484 - H 21 X, SHELL 98, AO 243 0.1479 - H 13 X, SHELL 66, AO 195 0.1479 - H 9 X, SHELL 48, AO 154 0.1478 - H 16 X, SHELL 78, AO 213 0.1478 - H 8 X, SHELL 44, AO 148 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1199 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1175 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1096 - C 5 YY, SHELL 30, AO 111 0.1096 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9890E-01 - C 5 XX, SHELL 30, AO 110 0.9890E-01 - C 1 XX, SHELL 6, AO 18 0.9856E-01 - C 6 ZZ, SHELL 36, AO 135 0.9842E-01 - C 4 XX, SHELL 24, AO 87 0.9842E-01 - C 2 XX, SHELL 12, AO 41 0.9789E-01 - C 6 XX, SHELL 36, AO 133 0.9411E-01 - C 6 Y, SHELL 33, AO 123 0.9373E-01 - C 3 Y, SHELL 15, AO 54 0.9261E-01 - C 3 XX, SHELL 18, AO 64 0.9155E-01 - C 11 S, SHELL 55, AO 168 0.8647E-01 - C 3 Z, SHELL 15, AO 55 0.8558E-01 - C 1 Z, SHELL 3, AO 9 0.8557E-01 - C 5 Z, SHELL 27, AO 101 0.8361E-01 - C 2 Z, SHELL 9, AO 32 0.8360E-01 - C 4 Z, SHELL 21, AO 78 0.7704E-01 - C 6 S, SHELL 33, AO 121 0.7623E-01 - C 5 S, SHELL 27, AO 98 0.7623E-01 - C 1 S, SHELL 3, AO 6 0.7545E-01 - C 4 S, SHELL 21, AO 75 0.7545E-01 - C 2 S, SHELL 9, AO 29 0.7477E-01 - C 11 Z, SHELL 55, AO 171 0.7246E-01 - C 3 S, SHELL 15, AO 52 0.7214E-01 - C 4 Y, SHELL 21, AO 77 0.7214E-01 - C 2 Y, SHELL 9, AO 31 0.7204E-01 - C 1 Y, SHELL 3, AO 8 0.7204E-01 - C 5 Y, SHELL 27, AO 100 0.6791E-01 - C 3 X, SHELL 15, AO 53 0.6651E-01 - C 6 Z, SHELL 33, AO 124 0.6592E-01 - C 6 X, SHELL 33, AO 122 0.6588E-01 - C 4 X, SHELL 21, AO 76 0.6588E-01 - C 2 X, SHELL 9, AO 30 0.6530E-01 - C 1 X, SHELL 3, AO 7 0.6530E-01 - C 5 X, SHELL 27, AO 99 0.6305E-01 - C 11 X, SHELL 55, AO 169 0.6158E-01 - C 11 Y, SHELL 55, AO 170 0.3530E-01 - C 11 X, SHELL 56, AO 173 0.3145E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2208E-01 - H 17 S, SHELL 80, AO 217 0.2175E-01 - H 16 S, SHELL 76, AO 211 0.2175E-01 - H 8 S, SHELL 42, AO 146 0.2168E-01 - H 13 S, SHELL 64, AO 193 0.2168E-01 - H 9 S, SHELL 46, AO 152 0.2005E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1606E-01 - C 1 X, SHELL 4, AO 11 0.1606E-01 - C 5 X, SHELL 28, AO 103 0.1536E-01 - C 11 Y, SHELL 57, AO 178 0.1520E-01 - C 6 Y, SHELL 34, AO 127 0.1426E-01 - C 2 X, SHELL 10, AO 34 0.1426E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1302E-01 - C 5 Y, SHELL 28, AO 104 0.1302E-01 - C 1 Y, SHELL 4, AO 12 0.1286E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1190E-01 - C 6 Z, SHELL 34, AO 128 0.1139E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - H 20 S, SHELL 93, AO 236 0.1123E-01 - H 19 S, SHELL 89, AO 230 0.1115E-01 - C 4 Y, SHELL 22, AO 81 0.1115E-01 - C 2 Y, SHELL 10, AO 35 0.1115E-01 - C 3 X, SHELL 16, AO 57 0.8394E-02 - H 18 S, SHELL 85, AO 224 0.8034E-02 - H 7 S, SHELL 39, AO 141 0.8034E-02 - H 15 S, SHELL 73, AO 206 0.7692E-02 - H 10 S, SHELL 51, AO 159 0.7692E-02 - H 14 S, SHELL 69, AO 200 0.7640E-02 - H 17 S, SHELL 81, AO 218 0.7147E-02 - C 3 Z, SHELL 16, AO 59 0.6966E-02 - H 21 S, SHELL 97, AO 242 0.6559E-02 - H 13 S, SHELL 65, AO 194 0.6559E-02 - H 9 S, SHELL 47, AO 153 0.6534E-02 - H 8 S, SHELL 43, AO 147 0.6533E-02 - H 16 S, SHELL 77, AO 212 0.6241E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3214E-02 - C 1 X, SHELL 5, AO 15 0.3214E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2215E-02 - C 6 S, SHELL 34, AO 125 0.2125E-02 - C 1 S, SHELL 4, AO 10 0.2125E-02 - C 5 S, SHELL 28, AO 102 0.2057E-02 - C 2 S, SHELL 10, AO 33 0.2057E-02 - C 4 S, SHELL 22, AO 79 0.1827E-02 - C 3 S, SHELL 16, AO 56 0.1567E-02 - C 6 Z, SHELL 35, AO 132 0.1514E-02 - C 3 X, SHELL 17, AO 61 0.1243E-02 - C 1 Y, SHELL 5, AO 16 0.1243E-02 - C 5 Y, SHELL 29, AO 108 0.1219E-02 - C 4 Y, SHELL 23, AO 85 0.1219E-02 - C 2 Y, SHELL 11, AO 39 0.9428E-03 - C 11 Z, SHELL 57, AO 179 0.9132E-03 - C 6 Y, SHELL 35, AO 131 0.6949E-03 - C 1 Z, SHELL 5, AO 17 0.6948E-03 - C 5 Z, SHELL 29, AO 109 0.5807E-03 - C 3 Y, SHELL 17, AO 62 0.5354E-03 - C 2 Z, SHELL 11, AO 40 0.5354E-03 - C 4 Z, SHELL 23, AO 86 0.2881E-03 - C 3 Z, SHELL 17, AO 63 0.5718E-04 - C 11 S, SHELL 57, AO 176 0.4414E-04 - C 6 S, SHELL 35, AO 129 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3527E-04 - C 4 S, SHELL 23, AO 83 0.3351E-04 - C 3 S, SHELL 17, AO 60 0.3311E-04 - C 1 S, SHELL 5, AO 14 0.3311E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332437399 66515 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.83 , TOTAL = 492.9 SECONDS ( 8.2 MIN) WALL CLOCK TIME: STEP = 9.86 , TOTAL = 481.6 SECONDS ( 8.0 MIN) CPU UTILIZATION: STEP = 99.72%, TOTAL = 102.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309015705 -273.309015705 0.108441528 0.000141261 0.000000000 1.000000000 2 1 0 -273.309017114 -0.000001409 0.031815770 0.000022798 0.000000000 1.000000000 3 2 0 -273.309017185 -0.000000071 0.002692224 0.000006348 0.000000000 1.000000000 4 3 0 -273.309017189 -0.000000004 0.001571454 0.000003177 0.000000000 1.000000000 5 4 0 -273.309017189 -0.000000001 0.000180929 0.000000448 0.000000000 1.000000000 6 5 0 -273.309017189 0.000000000 0.000039378 0.000000119 0.000000000 1.000000000 7 6 0 -273.309017189 0.000000000 0.000003961 0.000000022 0.000000000 1.000000000 8 7 0 -273.309017189 0.000000000 0.000001457 0.000000008 0.000000000 1.000000000 9 8 0 -273.309017189 0.000000000 0.000000575 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.29 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090171894 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.35 , TOTAL = 509.2 SECONDS ( 8.5 MIN) WALL CLOCK TIME: STEP = 16.99 , TOTAL = 498.6 SECONDS ( 8.3 MIN) CPU UTILIZATION: STEP = 96.24%, TOTAL = 102.13% Smallest alpha-alpha delta epsilon is: 0.49016577 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090171894 E(1)= 0.0 E(2)= -1.0706459128 E(MP2)= -274.3796631023 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.40 , TOTAL = 535.6 SECONDS ( 8.9 MIN) WALL CLOCK TIME: STEP = 25.63 , TOTAL = 524.2 SECONDS ( 8.7 MIN) CPU UTILIZATION: STEP = 102.97%, TOTAL = 102.17% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.19 , TOTAL = 555.8 SECONDS ( 9.3 MIN) WALL CLOCK TIME: STEP = 18.70 , TOTAL = 542.9 SECONDS ( 9.0 MIN) CPU UTILIZATION: STEP = 107.95%, TOTAL = 102.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 556.0 SECONDS ( 9.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 543.1 SECONDS ( 9.1 MIN) CPU UTILIZATION: STEP = 98.85%, TOTAL = 102.37% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.48 , TOTAL = 576.4 SECONDS ( 9.6 MIN) WALL CLOCK TIME: STEP = 20.12 , TOTAL = 563.2 SECONDS ( 9.4 MIN) CPU UTILIZATION: STEP = 101.81%, TOTAL = 102.35% NSERCH= 5 ENERGY= -274.3796631 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000215 0.0000047 0.0000206 2 C 6.0 0.0000294 -0.0000070 0.0000148 3 C 6.0 0.0000427 0.0000000 0.0001029 4 C 6.0 0.0000349 0.0000040 0.0000188 5 C 6.0 -0.0000182 -0.0000047 0.0000175 6 C 6.0 -0.0000130 0.0000002 -0.0000125 7 H 1.0 0.0001309 0.0000425 -0.0000228 8 H 1.0 0.0000095 -0.0000442 0.0000048 9 H 1.0 -0.0000164 -0.0000499 -0.0000202 10 H 1.0 -0.0001204 0.0000564 -0.0000042 11 C 6.0 0.0000548 -0.0000048 -0.0000690 12 H 1.0 0.0000045 -0.0000088 -0.0000539 13 H 1.0 -0.0000144 0.0000559 -0.0000160 14 H 1.0 -0.0001177 -0.0000534 0.0000002 15 H 1.0 0.0001304 -0.0000442 -0.0000245 16 H 1.0 0.0000110 0.0000450 0.0000051 17 H 1.0 -0.0000079 0.0000006 0.0000207 18 H 1.0 -0.0001211 -0.0000007 -0.0000339 19 H 1.0 0.0000087 0.0000043 0.0000129 20 H 1.0 0.0000094 0.0000013 0.0000212 21 H 1.0 -0.0000156 0.0000029 0.0000176 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 0.0003070 -0.0000014 2 SYM.CRD. 1.4486698 -0.0000556 3 SYM.CRD. -1.9097973 0.0000054 4 SYM.CRD. -0.1244086 -0.0000091 5 SYM.CRD. -0.0019506 0.0000027 6 SYM.CRD. 2.9003239 -0.0000156 7 SYM.CRD. -0.0175377 -0.0000050 8 SYM.CRD. 1.2828079 0.0000153 9 SYM.CRD. 2.0728143 -0.0000321 10 SYM.CRD. -0.0052004 -0.0000051 11 SYM.CRD. -0.0101207 0.0000047 12 SYM.CRD. -0.7802299 -0.0000047 13 SYM.CRD. 0.0033940 -0.0000004 14 SYM.CRD. 0.0118220 0.0000078 15 SYM.CRD. 0.5651994 -0.0000567 16 SYM.CRD. -0.2659152 -0.0000289 17 SYM.CRD. -0.0074441 -0.0000097 18 SYM.CRD. -0.1908724 0.0000306 19 SYM.CRD. 0.0002206 0.0000019 20 SYM.CRD. -0.8450248 0.0000903 21 SYM.CRD. 0.0006879 -0.0000009 22 SYM.CRD. 0.8698515 -0.0000634 23 SYM.CRD. 2.3315833 -0.0000167 24 SYM.CRD. -0.4491345 -0.0000160 25 SYM.CRD. 0.0127217 -0.0000029 26 SYM.CRD. -0.0144412 -0.0000005 27 SYM.CRD. 0.0147454 -0.0000098 28 SYM.CRD. -0.0127973 -0.0000045 29 SYM.CRD. -0.1453982 -0.0000010 30 SYM.CRD. 0.0955452 0.0000004 31 SYM.CRD. -0.0827472 0.0000224 32 SYM.CRD. 2.2337298 0.0000493 33 SYM.CRD. 0.0199110 -0.0000037 34 SYM.CRD. 0.1051330 -0.0000522 35 SYM.CRD. 0.0008916 -0.0000004 36 SYM.CRD. 0.0445546 0.0001951 37 SYM.CRD. 0.0638549 -0.0000236 38 SYM.CRD. -0.0559560 -0.0000500 39 SYM.CRD. 0.0083150 -0.0000051 40 SYM.CRD. 0.0408500 -0.0000343 41 SYM.CRD. 0.0058391 -0.0000037 42 SYM.CRD. 0.0599529 -0.0000209 43 SYM.CRD. 0.0003053 -0.0000011 44 SYM.CRD. -0.0378641 -0.0000587 45 SYM.CRD. 0.0000100 0.0000014 46 SYM.CRD. -0.0087125 -0.0000269 47 SYM.CRD. 0.0001317 0.0000013 48 SYM.CRD. 0.0153871 -0.0000032 49 SYM.CRD. 0.0017551 -0.0000009 50 SYM.CRD. 0.0164295 0.0000173 51 SYM.CRD. -0.0000864 0.0000017 52 SYM.CRD. 0.0217134 0.0000198 53 SYM.CRD. 0.0110126 0.0000148 54 SYM.CRD. -0.0000363 0.0000009 55 SYM.CRD. 0.0263931 0.0000225 56 SYM.CRD. 0.0001011 0.0000018 57 SYM.CRD. 0.0231378 0.0000201 MAXIMUM GRADIENT = 0.0001951 RMS GRADIENT = 0.0000368 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000040158 PREDICTED ENERGY CHANGE WAS -0.0000007193 RATIO= 5.583 GDIIS STEP HAS LENGTH = 0.003591 RADIUS OF STEP TAKEN= 0.00359 CURRENT TRUST RADIUS= 0.12500 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 0.00000096 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00130699 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 576.4 SECONDS ( 9.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 563.2 SECONDS ( 9.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.35% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.2140666082 -1.2610768258 1.1770011662 C 6.0 0.1731964688 -1.2558630416 -0.3042974372 C 6.0 -0.3281270162 -0.0000030301 -1.0241846110 C 6.0 0.1732182663 1.2558597750 -0.3042935913 C 6.0 -0.2140608868 1.2610661948 1.1769878487 C 6.0 0.2914599735 -0.0000013208 1.8822018655 H 1.0 0.1835999444 -2.1569468795 1.6684025847 H 1.0 -1.3087852612 -1.3079322301 1.2627190328 H 1.0 1.2696429172 -1.2962496864 -0.3930339017 H 1.0 -0.2199662649 -2.1505165770 -0.8041689014 C 6.0 0.0863055185 0.0000097656 -2.4941983389 H 1.0 -1.4286357323 0.0000808978 -0.9725101582 H 1.0 1.2696612284 1.2962414947 -0.3930472643 H 1.0 -0.2199525156 2.1504919299 -0.8042040960 H 1.0 0.1836283454 2.1569308610 1.6683880909 H 1.0 -1.3087789273 1.3079423476 1.2627288081 H 1.0 1.3905783882 0.0000106422 1.8752183703 H 1.0 -0.0223935164 -0.0000055110 2.9327441647 H 1.0 -0.2928925204 0.8873608600 -3.0123062469 H 1.0 -0.2928891210 -0.8873069299 -3.0123781550 H 1.0 1.1793607813 0.0000033866 -2.5799788221 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8933462 1.5310929 2 STRETCH 1 6 2.8926865 1.5307438 3 STRETCH 1 7 2.0719855 1.0964475 4 STRETCH 1 8 2.0769388 1.0990687 5 STRETCH 2 3 2.8948897 1.5319096 6 STRETCH 2 9 2.0801585 1.1007725 7 STRETCH 2 10 2.0742732 1.0976581 8 STRETCH 3 4 2.8949109 1.5319209 9 STRETCH 3 11 2.8862093 1.5273162 10 STRETCH 3 12 2.0819514 1.1017212 11 STRETCH 4 5 2.8933225 1.5310803 12 STRETCH 4 13 2.0801542 1.1007702 13 STRETCH 4 14 2.0742794 1.0976614 14 STRETCH 5 6 2.8926821 1.5307415 15 STRETCH 5 15 2.0719918 1.0964508 16 STRETCH 5 16 2.0769427 1.0990707 17 STRETCH 6 17 2.0770747 1.0991406 18 STRETCH 6 18 2.0719390 1.0964229 19 STRETCH 11 19 2.0697625 1.0952712 20 STRETCH 11 20 2.0697719 1.0952761 21 STRETCH 11 21 2.0719260 1.0964160 22 BEND 1 2 3 1.9548301 112.0035127 23 BEND 1 2 9 1.9068930 109.2569217 24 BEND 1 2 10 1.9253971 110.3171277 25 BEND 1 6 5 1.9362696 110.9400745 26 BEND 1 6 17 1.9042667 109.1064477 27 BEND 1 6 18 1.9250345 110.2963506 28 BEND 2 1 6 1.9383921 111.0616849 29 BEND 2 1 7 1.9226596 110.1602814 30 BEND 2 1 8 1.9044861 109.1190141 31 BEND 2 3 4 1.9221172 110.1292008 32 BEND 2 3 11 1.9428234 111.3155783 33 BEND 2 3 12 1.8806455 107.7530518 34 BEND 3 2 9 1.8945881 108.5519000 35 BEND 3 2 10 1.9144852 109.6919203 36 BEND 3 4 5 1.9548155 112.0026794 37 BEND 3 4 13 1.8945884 108.5519187 38 BEND 3 4 14 1.9144392 109.6892853 39 BEND 3 11 19 1.9405178 111.1834815 40 BEND 3 11 20 1.9405702 111.1864813 41 BEND 3 11 21 1.9239057 110.2316772 42 BEND 4 3 11 1.9428042 111.3144808 43 BEND 4 3 12 1.8805268 107.7462512 44 BEND 4 5 6 1.9384009 111.0621889 45 BEND 4 5 15 1.9226412 110.1592282 46 BEND 4 5 16 1.9045196 109.1209364 47 BEND 5 4 13 1.9069221 109.2585881 48 BEND 5 4 14 1.9254286 110.3189301 49 BEND 5 6 17 1.9042443 109.1051606 50 BEND 5 6 18 1.9250518 110.2973423 51 BEND 6 1 7 1.9250360 110.2964400 52 BEND 6 1 8 1.9051233 109.1555232 53 BEND 6 5 15 1.9250172 110.2953584 54 BEND 6 5 16 1.9051243 109.1555805 55 BEND 7 1 8 1.8665532 106.9456194 56 BEND 9 2 10 1.8651911 106.8675768 57 BEND 11 3 12 1.8925091 108.4327841 58 BEND 13 4 14 1.8651914 106.8675939 59 BEND 15 5 16 1.8665474 106.9452855 60 BEND 17 6 18 1.8674631 106.9977513 61 BEND 19 11 20 1.8888095 108.2208126 62 BEND 19 11 21 1.8840420 107.9476536 63 BEND 20 11 21 1.8840219 107.9465059 64 TORSION 1 2 3 4 0.9617566 55.1045947 65 TORSION 1 2 3 12 -1.0850203 -62.1670825 66 TORSION 1 6 5 4 -0.9689950 -55.5193236 67 TORSION 1 6 5 16 1.1316043 64.8361518 68 TORSION 2 1 6 5 0.9689743 55.5181356 69 TORSION 2 1 6 17 -1.1293943 -64.7095256 70 TORSION 2 3 4 5 -0.9617642 -55.1050294 71 TORSION 2 3 4 13 1.1452078 65.6155719 72 TORSION 2 3 11 20 1.0128434 58.0316499 73 TORSION 2 3 11 21 -1.0758437 -61.6413051 74 TORSION 3 2 1 6 -0.9751118 -55.8697884 75 TORSION 3 2 1 8 1.1258171 64.5045708 76 TORSION 3 4 5 6 0.9751348 55.8711094 77 TORSION 3 4 5 16 -1.1258226 -64.5048860 78 TORSION 4 3 2 9 -1.1451880 -65.6144376 79 TORSION 4 3 11 19 -1.0128256 -58.0306339 80 TORSION 4 3 11 21 1.0758528 61.6418226 81 TORSION 4 5 6 17 1.1293869 64.7091027 82 TORSION 5 4 3 12 1.0850864 62.1708701 83 TORSION 5 6 1 8 -1.1315772 -64.8345983 84 TORSION 6 1 2 9 1.1246829 64.4395830 85 TORSION 6 5 4 13 -1.1246705 -64.4388717 86 TORSION 7 1 2 9 -1.0134125 -58.0642575 87 TORSION 7 1 2 10 1.0321113 59.1356230 88 TORSION 7 1 6 17 1.0073246 57.7154507 89 TORSION 7 1 6 18 -1.0391847 -59.5408980 90 TORSION 8 1 2 10 -1.0120497 -57.9861773 91 TORSION 8 1 6 18 1.0067302 57.6813917 92 TORSION 9 2 3 11 1.0182788 58.3430781 93 TORSION 10 2 3 11 -1.0138995 -58.0921630 94 TORSION 10 2 3 12 1.0590421 60.6786440 95 TORSION 11 3 4 13 -1.0182701 -58.3425798 96 TORSION 11 3 4 14 1.0138833 58.0912360 97 TORSION 12 3 4 14 -1.0589735 -60.6747128 98 TORSION 12 3 11 19 1.0528405 60.3233149 99 TORSION 12 3 11 20 -1.0529794 -60.3312736 100 TORSION 13 4 5 15 1.0133942 58.0632113 101 TORSION 14 4 5 15 -1.0321656 -59.1387339 102 TORSION 14 4 5 16 1.0119975 57.9831878 103 TORSION 15 5 6 17 -1.0073016 -57.7141318 104 TORSION 15 5 6 18 1.0392044 59.5420272 105 TORSION 16 5 6 18 -1.0066930 -57.6792630 106 PLA.BEND 1 2 3 11 -0.0151768 -0.8695691 107 PLA.BEND 1 6 5 15 0.0335366 1.9215048 108 PLA.BEND 2 1 6 18 -0.0320180 -1.8344957 109 PLA.BEND 2 3 4 14 0.0335829 1.9241604 110 PLA.BEND 2 3 11 19 -0.0213607 -1.2238762 111 PLA.BEND 3 2 1 7 0.0263175 1.5078793 112 PLA.BEND 3 4 5 15 -0.0263247 -1.5082928 113 PLA.BEND 4 3 2 10 -0.0335877 -1.9244336 114 PLA.BEND 4 3 11 20 0.0213773 1.2248318 115 PLA.BEND 4 5 6 18 0.0320079 1.8339178 116 PLA.BEND 5 4 3 11 0.0151596 0.8685816 117 PLA.BEND 5 6 1 7 -0.0335276 -1.9209876 118 PLA.BEND 6 1 2 10 0.0267020 1.5299106 119 PLA.BEND 6 5 4 14 -0.0267239 -1.5311683 120 PLA.BEND 8 1 2 9 0.0793746 4.5478310 121 PLA.BEND 8 1 6 17 -0.0834494 -4.7812974 122 PLA.BEND 9 2 3 12 -0.0477526 -2.7360231 123 PLA.BEND 12 3 4 13 0.0480624 2.7537742 124 PLA.BEND 12 3 11 21 -0.0000700 -0.0040116 125 PLA.BEND 13 4 5 16 -0.0793225 -4.5448416 126 PLA.BEND 16 5 6 17 0.0834876 4.7834850 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5310929 * 2.5393967 * 2.9460471 * 2 C 1.5310929 * 0.0000000 1.5319096 * 2.5117228 * 3 C 2.5393967 * 1.5319096 * 0.0000000 1.5319209 * 4 C 2.9460471 * 2.5117228 * 1.5319209 * 0.0000000 5 C 2.5221430 * 2.9460324 * 2.5393832 * 1.5310803 * 6 C 1.5307438 * 2.5242730 * 2.9716949 * 2.5242683 * 7 H 1.0964475 * 2.1687798 * 3.4877352 3.9419395 8 H 1.0990687 * 2.1574340 * 2.8111026 * 3.3503571 9 H 2.1604724 * 1.1007725 * 2.1520863 * 2.7790798 * 10 H 2.1716751 * 1.0976581 * 2.1644432 * 3.4652373 11 C 3.8933621 2.5259518 * 1.5273162 * 2.5259446 * 12 H 2.7723809 * 2.1423748 * 1.1017212 * 2.1422955 * 13 H 3.3475928 2.7790914 * 2.1520947 * 1.1007702 * 14 H 3.9451249 3.4652167 2.1644218 * 1.0976614 * 15 H 3.4759745 3.9419233 3.4877221 2.1687578 * 16 H 2.7938511 * 3.3503612 2.8111158 * 2.1574493 * 17 H 2.1570198 * 2.7945530 * 3.3705320 2.7945295 * 18 H 2.1701781 * 3.4776245 3.9687225 3.4776249 19 H 4.7087466 3.4848184 2.1774489 * 2.7724327 * 20 H 4.2067584 2.7725026 * 2.1774902 * 3.4848446 21 H 4.2008168 2.7871657 * 2.1663368 * 2.7871565 * C C H H 1 C 2.5221430 * 1.5307438 * 1.0964475 * 1.0990687 * 2 C 2.9460324 * 2.5242730 * 2.1687798 * 2.1574340 * 3 C 2.5393832 * 2.9716949 * 3.4877352 2.8111026 * 4 C 1.5310803 * 2.5242683 * 3.9419395 3.3503571 5 C 0.0000000 1.5307415 * 3.4759799 2.7938368 * 6 C 1.5307415 * 0.0000000 2.1701977 * 2.1575975 * 7 H 3.4759799 2.1701977 * 0.0000000 1.7642615 * 8 H 2.7938368 * 2.1575975 * 1.7642615 * 0.0000000 9 H 3.3475677 2.7953174 * 2.4839101 * 3.0643019 10 H 3.9451127 3.4789166 2.5052977 * 2.4834454 * 11 C 3.8933394 4.3812061 4.6892616 4.2156161 12 H 2.7722947 * 3.3328831 3.7718023 2.5925879 * 13 H 2.1604812 * 2.7953321 * 4.1657670 4.0214014 14 H 2.1716893 * 3.4789281 4.9830380 4.1735387 15 H 1.0964508 * 2.1701844 * 4.3138777 3.7943566 16 H 1.0990707 * 2.1575977 * 3.7943673 2.6158746 * 17 H 2.1570012 * 1.0991406 * 2.4803297 * 3.0614431 18 H 2.1701886 * 1.0964229 * 2.5086628 * 2.4808184 * 19 H 4.2066679 5.0085017 5.6039174 4.9119437 20 H 4.7087693 5.0085615 4.8732675 4.4142300 21 H 4.2007978 4.5496620 4.8675167 4.7610811 H H C H 1 C 2.1604724 * 2.1716751 * 3.8933621 2.7723809 * 2 C 1.1007725 * 1.0976581 * 2.5259518 * 2.1423748 * 3 C 2.1520863 * 2.1644432 * 1.5273162 * 1.1017212 * 4 C 2.7790798 * 3.4652373 2.5259446 * 2.1422955 * 5 C 3.3475677 3.9451127 3.8933394 2.7722947 * 6 C 2.7953174 * 3.4789166 4.3812061 3.3328831 7 H 2.4839101 * 2.5052977 * 4.6892616 3.7718023 8 H 3.0643019 2.4834454 * 4.2156161 2.5925879 * 9 H 0.0000000 1.7657122 * 2.7377852 * 3.0490939 10 H 1.7657122 * 0.0000000 2.7522292 * 2.4727091 * 11 C 2.7377852 * 2.7522292 * 0.0000000 2.1472266 * 12 H 3.0490939 2.4727091 * 2.1472266 * 0.0000000 13 H 2.5924912 * 3.7773208 2.7377698 * 3.0490353 14 H 3.7772984 4.3010085 2.7521715 * 2.4725512 * 15 H 4.1657345 4.9830242 4.6892330 3.7717026 16 H 4.0213960 4.1735497 4.2156197 2.5925201 * 17 H 2.6153173 * 3.7944351 4.5599265 4.0071843 18 H 3.7961042 4.3160459 5.4280310 4.1507263 19 H 3.7510345 3.7563131 1.0952712 * 2.4975881 * 20 H 3.0772886 2.5450353 * 1.0952761 * 2.4976867 * 21 H 2.5438457 * 3.1203130 1.0964160 * 3.0635929 H H H H 1 C 3.3475928 3.9451249 3.4759745 2.7938511 * 2 C 2.7790914 * 3.4652167 3.9419233 3.3503612 3 C 2.1520947 * 2.1644218 * 3.4877221 2.8111158 * 4 C 1.1007702 * 1.0976614 * 2.1687578 * 2.1574493 * 5 C 2.1604812 * 2.1716893 * 1.0964508 * 1.0990707 * 6 C 2.7953321 * 3.4789281 2.1701844 * 2.1575977 * 7 H 4.1657670 4.9830380 4.3138777 3.7943673 8 H 4.0214014 4.1735387 3.7943566 2.6158746 * 9 H 2.5924912 * 3.7772984 4.1657345 4.0213960 10 H 3.7773208 4.3010085 4.9830242 4.1735497 11 C 2.7377698 * 2.7521715 * 4.6892330 4.2156197 12 H 3.0490353 2.4725512 * 3.7717026 2.5925201 * 13 H 0.0000000 1.7657131 * 2.4839020 * 3.0643246 14 H 1.7657131 * 0.0000000 2.5053206 * 2.4834743 * 15 H 2.4839020 * 2.5053206 * 0.0000000 1.7642620 * 16 H 3.0643246 2.4834743 * 1.7642620 * 0.0000000 17 H 2.6153134 * 3.7944281 2.4802847 * 3.0614308 18 H 3.7961231 4.3160689 2.5086681 * 2.4808197 * 19 H 3.0772187 2.5449038 * 4.8731694 4.4141634 20 H 3.7510454 3.7562713 5.6039294 4.9119946 21 H 2.5438272 * 3.1202651 4.8674881 4.7610866 H H H H 1 C 2.1570198 * 2.1701781 * 4.7087466 4.2067584 2 C 2.7945530 * 3.4776245 3.4848184 2.7725026 * 3 C 3.3705320 3.9687225 2.1774489 * 2.1774902 * 4 C 2.7945295 * 3.4776249 2.7724327 * 3.4848446 5 C 2.1570012 * 2.1701886 * 4.2066679 4.7087693 6 C 1.0991406 * 1.0964229 * 5.0085017 5.0085615 7 H 2.4803297 * 2.5086628 * 5.6039174 4.8732675 8 H 3.0614431 2.4808184 * 4.9119437 4.4142300 9 H 2.6153173 * 3.7961042 3.7510345 3.0772886 10 H 3.7944351 4.3160459 3.7563131 2.5450353 * 11 C 4.5599265 5.4280310 1.0952712 * 1.0952761 * 12 H 4.0071843 4.1507263 2.4975881 * 2.4976867 * 13 H 2.6153134 * 3.7961231 3.0772187 3.7510454 14 H 3.7944281 4.3160689 2.5449038 * 3.7562713 15 H 2.4802847 * 2.5086681 * 4.8731694 5.6039294 16 H 3.0614308 2.4808197 * 4.4141634 4.9119946 17 H 0.0000000 1.7648939 * 5.2449368 5.2449972 18 H 1.7648939 * 0.0000000 6.0169937 6.0170550 19 H 5.2449368 6.0169937 0.0000000 1.7746678 * 20 H 5.2449972 6.0170550 1.7746678 * 0.0000000 21 H 4.4602012 5.6421918 1.7725236 * 1.7725148 * H 1 C 4.2008168 2 C 2.7871657 * 3 C 2.1663368 * 4 C 2.7871565 * 5 C 4.2007978 6 C 4.5496620 7 H 4.8675167 8 H 4.7610811 9 H 2.5438457 * 10 H 3.1203130 11 C 1.0964160 * 12 H 3.0635929 13 H 2.5438272 * 14 H 3.1202651 15 H 4.8674881 16 H 4.7610866 17 H 4.4602012 18 H 5.6421918 19 H 1.7725236 * 20 H 1.7725148 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 576.5 SECONDS ( 9.6 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 563.2 SECONDS ( 9.4 MIN) CPU UTILIZATION: STEP = 113.27%, TOTAL = 102.35% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 6.00014832E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62630E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6318 - H 17 Y, SHELL 82, AO 220 0.6170 - H 18 Y, SHELL 86, AO 226 0.6109 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5940 - H 8 Z, SHELL 44, AO 150 0.5940 - H 16 Z, SHELL 78, AO 215 0.5928 - H 21 Y, SHELL 98, AO 244 0.5742 - H 9 Z, SHELL 48, AO 156 0.5742 - H 13 Z, SHELL 66, AO 197 0.5659 - H 13 Y, SHELL 66, AO 196 0.5659 - H 9 Y, SHELL 48, AO 155 0.5627 - H 8 Y, SHELL 44, AO 149 0.5627 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4804 - H 18 X, SHELL 86, AO 225 0.4545 - C 3 XZ, SHELL 18, AO 68 0.4435 - H 20 X, SHELL 94, AO 237 0.4435 - H 19 X, SHELL 90, AO 231 0.4391 - C 3 XY, SHELL 18, AO 67 0.4342 - C 1 XZ, SHELL 6, AO 22 0.4342 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 6 XY, SHELL 36, AO 136 0.4321 - C 2 XZ, SHELL 12, AO 45 0.4321 - C 4 XZ, SHELL 24, AO 91 0.4298 - H 7 X, SHELL 40, AO 142 0.4298 - H 15 X, SHELL 74, AO 207 0.4292 - H 10 X, SHELL 52, AO 160 0.4292 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4195 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4187 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4124 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4091 - C 1 Z, SHELL 2, AO 5 0.4091 - C 5 Z, SHELL 26, AO 97 0.4091 - C 6 XZ, SHELL 36, AO 137 0.4088 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4070 - C 3 Y, SHELL 14, AO 50 0.4068 - C 11 XZ, SHELL 58, AO 184 0.4067 - C 2 Z, SHELL 8, AO 28 0.4067 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3795 - C 4 XY, SHELL 24, AO 90 0.3795 - C 2 XY, SHELL 12, AO 44 0.3737 - C 1 XY, SHELL 6, AO 21 0.3737 - C 5 XY, SHELL 30, AO 113 0.3705 - H 15 Z, SHELL 74, AO 209 0.3704 - H 7 Z, SHELL 40, AO 144 0.3614 - H 10 Z, SHELL 52, AO 162 0.3614 - H 14 Z, SHELL 70, AO 203 0.3596 - H 19 Z, SHELL 90, AO 233 0.3596 - H 20 Z, SHELL 94, AO 239 0.3529 - C 6 YZ, SHELL 36, AO 138 0.3527 - C 11 XY, SHELL 58, AO 183 0.3391 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2981 - C 5 YZ, SHELL 30, AO 115 0.2981 - C 1 YZ, SHELL 6, AO 23 0.2933 - C 2 YZ, SHELL 12, AO 46 0.2933 - C 4 YZ, SHELL 24, AO 92 0.2574 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1933 - H 14 Y, SHELL 70, AO 202 0.1933 - H 10 Y, SHELL 52, AO 161 0.1928 - H 15 Y, SHELL 74, AO 208 0.1928 - H 7 Y, SHELL 40, AO 143 0.1534 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 9 X, SHELL 48, AO 154 0.1479 - H 13 X, SHELL 66, AO 195 0.1478 - H 16 X, SHELL 78, AO 213 0.1478 - H 8 X, SHELL 44, AO 148 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1199 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1175 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1096 - C 5 YY, SHELL 30, AO 111 0.1096 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9889E-01 - C 5 XX, SHELL 30, AO 110 0.9889E-01 - C 1 XX, SHELL 6, AO 18 0.9855E-01 - C 6 ZZ, SHELL 36, AO 135 0.9840E-01 - C 2 XX, SHELL 12, AO 41 0.9840E-01 - C 4 XX, SHELL 24, AO 87 0.9788E-01 - C 6 XX, SHELL 36, AO 133 0.9408E-01 - C 6 Y, SHELL 33, AO 123 0.9374E-01 - C 3 Y, SHELL 15, AO 54 0.9260E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8556E-01 - C 1 Z, SHELL 3, AO 9 0.8555E-01 - C 5 Z, SHELL 27, AO 101 0.8361E-01 - C 2 Z, SHELL 9, AO 32 0.8360E-01 - C 4 Z, SHELL 21, AO 78 0.7702E-01 - C 6 S, SHELL 33, AO 121 0.7622E-01 - C 5 S, SHELL 27, AO 98 0.7621E-01 - C 1 S, SHELL 3, AO 6 0.7543E-01 - C 4 S, SHELL 21, AO 75 0.7543E-01 - C 2 S, SHELL 9, AO 29 0.7470E-01 - C 11 Z, SHELL 55, AO 171 0.7245E-01 - C 3 S, SHELL 15, AO 52 0.7213E-01 - C 4 Y, SHELL 21, AO 77 0.7212E-01 - C 2 Y, SHELL 9, AO 31 0.7203E-01 - C 5 Y, SHELL 27, AO 100 0.7203E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6650E-01 - C 6 Z, SHELL 33, AO 124 0.6591E-01 - C 6 X, SHELL 33, AO 122 0.6588E-01 - C 2 X, SHELL 9, AO 30 0.6588E-01 - C 4 X, SHELL 21, AO 76 0.6529E-01 - C 1 X, SHELL 3, AO 7 0.6529E-01 - C 5 X, SHELL 27, AO 99 0.6306E-01 - C 11 X, SHELL 55, AO 169 0.6160E-01 - C 11 Y, SHELL 55, AO 170 0.3529E-01 - C 11 X, SHELL 56, AO 173 0.3144E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2824E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2330E-01 - H 15 S, SHELL 72, AO 205 0.2330E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2207E-01 - H 17 S, SHELL 80, AO 217 0.2174E-01 - H 16 S, SHELL 76, AO 211 0.2174E-01 - H 8 S, SHELL 42, AO 146 0.2167E-01 - H 13 S, SHELL 64, AO 193 0.2167E-01 - H 9 S, SHELL 46, AO 152 0.2005E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1605E-01 - C 1 X, SHELL 4, AO 11 0.1605E-01 - C 5 X, SHELL 28, AO 103 0.1535E-01 - C 11 Y, SHELL 57, AO 178 0.1520E-01 - C 6 Y, SHELL 34, AO 127 0.1425E-01 - C 2 X, SHELL 10, AO 34 0.1425E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1301E-01 - C 5 Y, SHELL 28, AO 104 0.1301E-01 - C 1 Y, SHELL 4, AO 12 0.1286E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1189E-01 - C 6 Z, SHELL 34, AO 128 0.1140E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - H 20 S, SHELL 93, AO 236 0.1123E-01 - H 19 S, SHELL 89, AO 230 0.1114E-01 - C 4 Y, SHELL 22, AO 81 0.1114E-01 - C 2 Y, SHELL 10, AO 35 0.1114E-01 - C 3 X, SHELL 16, AO 57 0.8391E-02 - H 18 S, SHELL 85, AO 224 0.8032E-02 - H 7 S, SHELL 39, AO 141 0.8031E-02 - H 15 S, SHELL 73, AO 206 0.7692E-02 - H 10 S, SHELL 51, AO 159 0.7691E-02 - H 14 S, SHELL 69, AO 200 0.7638E-02 - H 17 S, SHELL 81, AO 218 0.7142E-02 - C 3 Z, SHELL 16, AO 59 0.6967E-02 - H 21 S, SHELL 97, AO 242 0.6557E-02 - H 9 S, SHELL 47, AO 153 0.6557E-02 - H 13 S, SHELL 65, AO 194 0.6531E-02 - H 8 S, SHELL 43, AO 147 0.6531E-02 - H 16 S, SHELL 77, AO 212 0.6239E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3211E-02 - C 1 X, SHELL 5, AO 15 0.3211E-02 - C 5 X, SHELL 29, AO 107 0.2902E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2213E-02 - C 6 S, SHELL 34, AO 125 0.2124E-02 - C 1 S, SHELL 4, AO 10 0.2124E-02 - C 5 S, SHELL 28, AO 102 0.2055E-02 - C 2 S, SHELL 10, AO 33 0.2055E-02 - C 4 S, SHELL 22, AO 79 0.1826E-02 - C 3 S, SHELL 16, AO 56 0.1567E-02 - C 6 Z, SHELL 35, AO 132 0.1514E-02 - C 3 X, SHELL 17, AO 61 0.1243E-02 - C 1 Y, SHELL 5, AO 16 0.1243E-02 - C 5 Y, SHELL 29, AO 108 0.1219E-02 - C 4 Y, SHELL 23, AO 85 0.1219E-02 - C 2 Y, SHELL 11, AO 39 0.9420E-03 - C 11 Z, SHELL 57, AO 179 0.9138E-03 - C 6 Y, SHELL 35, AO 131 0.6951E-03 - C 1 Z, SHELL 5, AO 17 0.6950E-03 - C 5 Z, SHELL 29, AO 109 0.5813E-03 - C 3 Y, SHELL 17, AO 62 0.5354E-03 - C 2 Z, SHELL 11, AO 40 0.5354E-03 - C 4 Z, SHELL 23, AO 86 0.2879E-03 - C 3 Z, SHELL 17, AO 63 0.5711E-04 - C 11 S, SHELL 57, AO 176 0.4413E-04 - C 6 S, SHELL 35, AO 129 0.3526E-04 - C 4 S, SHELL 23, AO 83 0.3526E-04 - C 2 S, SHELL 11, AO 37 0.3349E-04 - C 3 S, SHELL 17, AO 60 0.3309E-04 - C 1 S, SHELL 5, AO 14 0.3309E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332360860 66500 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.72 , TOTAL = 586.2 SECONDS ( 9.8 MIN) WALL CLOCK TIME: STEP = 10.04 , TOTAL = 573.3 SECONDS ( 9.6 MIN) CPU UTILIZATION: STEP = 96.81%, TOTAL = 102.26% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309012459 -273.309012459 0.071391607 0.000110538 0.000000000 1.000000000 2 1 0 -273.309013163 -0.000000705 0.010232610 0.000019679 0.000000000 1.000000000 3 2 0 -273.309013196 -0.000000033 0.000740831 0.000004038 0.000000000 1.000000000 4 3 0 -273.309013197 -0.000000001 0.000594154 0.000002098 0.000000000 1.000000000 5 4 0 -273.309013197 0.000000000 0.000078154 0.000000226 0.000000000 1.000000000 6 5 0 -273.309013197 0.000000000 0.000008629 0.000000048 0.000000000 1.000000000 7 6 0 -273.309013197 0.000000000 0.000004039 0.000000013 0.000000000 1.000000000 8 7 0 -273.309013197 0.000000000 0.000001058 0.000000004 0.000000000 1.000000000 9 8 0 -273.309013197 0.000000000 0.000000212 0.000000001 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.86 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090131973 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.97 , TOTAL = 603.2 SECONDS ( 10.1 MIN) WALL CLOCK TIME: STEP = 17.25 , TOTAL = 590.5 SECONDS ( 9.8 MIN) CPU UTILIZATION: STEP = 98.41%, TOTAL = 102.14% Smallest alpha-alpha delta epsilon is: 0.49014994 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090131973 E(1)= 0.0 E(2)= -1.0706483734 E(MP2)= -274.3796615707 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.55 , TOTAL = 629.7 SECONDS ( 10.5 MIN) WALL CLOCK TIME: STEP = 25.27 , TOTAL = 615.8 SECONDS ( 10.3 MIN) CPU UTILIZATION: STEP = 105.06%, TOTAL = 102.26% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 8 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.91 , TOTAL = 648.6 SECONDS ( 10.8 MIN) WALL CLOCK TIME: STEP = 18.25 , TOTAL = 634.0 SECONDS ( 10.6 MIN) CPU UTILIZATION: STEP = 103.60%, TOTAL = 102.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 648.8 SECONDS ( 10.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 634.2 SECONDS ( 10.6 MIN) CPU UTILIZATION: STEP = 98.05%, TOTAL = 102.30% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.44 , TOTAL = 669.2 SECONDS ( 11.2 MIN) WALL CLOCK TIME: STEP = 20.28 , TOTAL = 654.5 SECONDS ( 10.9 MIN) CPU UTILIZATION: STEP = 100.78%, TOTAL = 102.25% NSERCH= 6 ENERGY= -274.3796616 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000807 0.0000445 -0.0000151 2 C 6.0 0.0000947 0.0000285 0.0000185 3 C 6.0 0.0000166 -0.0000082 0.0000531 4 C 6.0 0.0000956 -0.0000219 0.0000252 5 C 6.0 -0.0000821 -0.0000488 -0.0000174 6 C 6.0 0.0000371 -0.0000003 -0.0000677 7 H 1.0 0.0001448 0.0000452 -0.0000112 8 H 1.0 0.0000163 -0.0000366 0.0000035 9 H 1.0 -0.0000265 -0.0000406 -0.0000142 10 H 1.0 -0.0001265 0.0000401 0.0000220 11 C 6.0 -0.0000048 -0.0000003 0.0001404 12 H 1.0 0.0000113 0.0000024 -0.0000718 13 H 1.0 -0.0000268 0.0000418 -0.0000144 14 H 1.0 -0.0001266 -0.0000394 0.0000204 15 H 1.0 0.0001464 -0.0000448 -0.0000112 16 H 1.0 0.0000155 0.0000377 0.0000052 17 H 1.0 -0.0000117 0.0000009 0.0000237 18 H 1.0 -0.0001263 -0.0000010 -0.0000261 19 H 1.0 0.0000248 -0.0000046 -0.0000197 20 H 1.0 0.0000256 0.0000036 -0.0000203 21 H 1.0 -0.0000164 0.0000018 -0.0000228 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 0.0003085 -0.0000015 2 SYM.CRD. 1.4488236 -0.0000591 3 SYM.CRD. -1.9097451 0.0000458 4 SYM.CRD. -0.1242932 0.0000171 5 SYM.CRD. -0.0019588 0.0000008 6 SYM.CRD. 2.8999531 -0.0000727 7 SYM.CRD. -0.0175111 0.0000001 8 SYM.CRD. 1.2826661 0.0000045 9 SYM.CRD. 2.0725053 -0.0001062 10 SYM.CRD. -0.0051899 0.0000022 11 SYM.CRD. -0.0101272 0.0000028 12 SYM.CRD. -0.7800388 0.0000103 13 SYM.CRD. 0.0033978 0.0000006 14 SYM.CRD. 0.0118042 -0.0000008 15 SYM.CRD. 0.5652812 -0.0000626 16 SYM.CRD. -0.2657759 -0.0000446 17 SYM.CRD. -0.0074185 -0.0000017 18 SYM.CRD. -0.1909718 0.0000205 19 SYM.CRD. 0.0002165 -0.0000003 20 SYM.CRD. -0.8454256 0.0000785 21 SYM.CRD. 0.0006842 0.0000004 22 SYM.CRD. 0.8703006 -0.0000506 23 SYM.CRD. 2.3314964 -0.0000684 24 SYM.CRD. -0.4490301 0.0000088 25 SYM.CRD. 0.0127296 0.0000006 26 SYM.CRD. -0.0144445 -0.0000023 27 SYM.CRD. 0.0146924 -0.0000152 28 SYM.CRD. -0.0127915 0.0000000 29 SYM.CRD. -0.1454156 -0.0000032 30 SYM.CRD. 0.0955577 0.0000033 31 SYM.CRD. -0.0828268 0.0000275 32 SYM.CRD. 2.2339000 0.0000707 33 SYM.CRD. 0.0199212 0.0000005 34 SYM.CRD. 0.1055435 -0.0000476 35 SYM.CRD. 0.0008927 -0.0000001 36 SYM.CRD. 0.0432564 0.0001657 37 SYM.CRD. 0.0641963 0.0000523 38 SYM.CRD. -0.0557284 -0.0000672 39 SYM.CRD. 0.0083535 0.0000051 40 SYM.CRD. 0.0410636 0.0000237 41 SYM.CRD. 0.0058590 0.0000063 42 SYM.CRD. 0.0600301 0.0000636 43 SYM.CRD. 0.0003003 -0.0000016 44 SYM.CRD. -0.0373973 -0.0000535 45 SYM.CRD. 0.0000227 0.0000029 46 SYM.CRD. -0.0081457 -0.0000344 47 SYM.CRD. 0.0001215 0.0000013 48 SYM.CRD. 0.0153986 -0.0000311 49 SYM.CRD. 0.0017629 -0.0000022 50 SYM.CRD. 0.0164329 0.0000048 51 SYM.CRD. -0.0000929 -0.0000002 52 SYM.CRD. 0.0217578 0.0000033 53 SYM.CRD. 0.0110291 0.0000020 54 SYM.CRD. -0.0000520 -0.0000022 55 SYM.CRD. 0.0264683 0.0000365 56 SYM.CRD. 0.0000906 -0.0000013 57 SYM.CRD. 0.0235864 0.0000573 MAXIMUM GRADIENT = 0.0001657 RMS GRADIENT = 0.0000418 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000015315 PREDICTED ENERGY CHANGE WAS -0.0000004047 RATIO= -3.785 GDIIS STEP HAS LENGTH = 0.009139 RADIUS OF STEP TAKEN= 0.00914 CURRENT TRUST RADIUS= 0.06250 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000043 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000295 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00167092 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 669.2 SECONDS ( 11.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 654.5 SECONDS ( 10.9 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.25% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.2144548718 -1.2607876380 1.1769411883 C 6.0 0.1736644419 -1.2556029544 -0.3041728398 C 6.0 -0.3282065072 0.0000035172 -1.0243183691 C 6.0 0.1736940560 1.2555863293 -0.3041744085 C 6.0 -0.2144695422 1.2607704191 1.1769144053 C 6.0 0.2917494541 0.0000017696 1.8822229055 H 1.0 0.1823100442 -2.1569750663 1.6685197205 H 1.0 -1.3092250923 -1.3068421252 1.2623292671 H 1.0 1.2701916428 -1.2950694262 -0.3922504772 H 1.0 -0.2184562880 -2.1508581040 -0.8038057022 C 6.0 0.0859028801 0.0000203329 -2.4942173844 H 1.0 -1.4286935578 0.0001322001 -0.9724923568 H 1.0 1.2702140578 1.2950039869 -0.3922952175 H 1.0 -0.2184255094 2.1508047262 -0.8038688866 H 1.0 0.1823132479 2.1569470273 1.6685020716 H 1.0 -1.3092371813 1.3068466602 1.2622970915 H 1.0 1.3908551609 0.0000270310 1.8748795690 H 1.0 -0.0214976608 0.0000040317 2.9329573226 H 1.0 -0.2932626700 0.8872911893 -3.0125675859 H 1.0 -0.2933117503 -0.8871829830 -3.0126634370 H 1.0 1.1789486949 -0.0000276205 -2.5807130118 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8934183 1.5311310 2 STRETCH 1 6 2.8927350 1.5307694 3 STRETCH 1 7 2.0720084 1.0964596 4 STRETCH 1 8 2.0769233 1.0990605 5 STRETCH 2 3 2.8950651 1.5320025 6 STRETCH 2 9 2.0801475 1.1007666 7 STRETCH 2 10 2.0742905 1.0976673 8 STRETCH 3 4 2.8950454 1.5319921 9 STRETCH 3 11 2.8858350 1.5271181 10 STRETCH 3 12 2.0819240 1.1017067 11 STRETCH 4 5 2.8933934 1.5311179 12 STRETCH 4 13 2.0801371 1.1007612 13 STRETCH 4 14 2.0742861 1.0976649 14 STRETCH 5 6 2.8927352 1.5307695 15 STRETCH 5 15 2.0720117 1.0964614 16 STRETCH 5 16 2.0769194 1.0990584 17 STRETCH 6 17 2.0770551 1.0991302 18 STRETCH 6 18 2.0719592 1.0964336 19 STRETCH 11 19 2.0698351 1.0953096 20 STRETCH 11 20 2.0698495 1.0953172 21 STRETCH 11 21 2.0720144 1.0964628 22 BEND 1 2 3 1.9545979 111.9902098 23 BEND 1 2 9 1.9068761 109.2559507 24 BEND 1 2 10 1.9251596 110.3035191 25 BEND 1 6 5 1.9355446 110.8985383 26 BEND 1 6 17 1.9045793 109.1243552 27 BEND 1 6 18 1.9252299 110.3075454 28 BEND 2 1 6 1.9380707 111.0432713 29 BEND 2 1 7 1.9227458 110.1652200 30 BEND 2 1 8 1.9047615 109.1347956 31 BEND 2 3 4 1.9213559 110.0855849 32 BEND 2 3 11 1.9429593 111.3233668 33 BEND 2 3 12 1.8809572 107.7709062 34 BEND 3 2 9 1.8945237 108.5482100 35 BEND 3 2 10 1.9150157 109.7223169 36 BEND 3 4 5 1.9545788 111.9891155 37 BEND 3 4 13 1.8944874 108.5461314 38 BEND 3 4 14 1.9149419 109.7180868 39 BEND 3 11 19 1.9408343 111.2016113 40 BEND 3 11 20 1.9408897 111.2047896 41 BEND 3 11 21 1.9243733 110.2584698 42 BEND 4 3 11 1.9429359 111.3220259 43 BEND 4 3 12 1.8807786 107.7606766 44 BEND 4 5 6 1.9380715 111.0433189 45 BEND 4 5 15 1.9227332 110.1644967 46 BEND 4 5 16 1.9047887 109.1363529 47 BEND 5 4 13 1.9069485 109.2601027 48 BEND 5 4 14 1.9252032 110.3060174 49 BEND 5 6 17 1.9045492 109.1226322 50 BEND 5 6 18 1.9252412 110.3081936 51 BEND 6 1 7 1.9251312 110.3018932 52 BEND 6 1 8 1.9051015 109.1542741 53 BEND 6 5 15 1.9250882 110.2994302 54 BEND 6 5 16 1.9051290 109.1558514 55 BEND 7 1 8 1.8664508 106.9397538 56 BEND 9 2 10 1.8652239 106.8694569 57 BEND 11 3 12 1.8924642 108.4302088 58 BEND 13 4 14 1.8652382 106.8702765 59 BEND 15 5 16 1.8664521 106.9398299 60 BEND 17 6 18 1.8672104 106.9832782 61 BEND 19 11 20 1.8884078 108.1977953 62 BEND 19 11 21 1.8836723 107.9264702 63 BEND 20 11 21 1.8836352 107.9243483 64 TORSION 1 2 3 4 0.9627492 55.1614683 65 TORSION 1 2 3 12 -1.0840911 -62.1138441 66 TORSION 1 6 5 4 -0.9702325 -55.5902262 67 TORSION 1 6 5 16 1.1304973 64.7727215 68 TORSION 2 1 6 5 0.9701931 55.5879697 69 TORSION 2 1 6 17 -1.1283024 -64.6469657 70 TORSION 2 3 4 5 -0.9627777 -55.1630969 71 TORSION 2 3 4 13 1.1440105 65.5469743 72 TORSION 2 3 11 20 1.0133039 58.0580393 73 TORSION 2 3 11 21 -1.0754123 -61.6165845 74 TORSION 3 2 1 6 -0.9764757 -55.9479384 75 TORSION 3 2 1 8 1.1244033 64.4235625 76 TORSION 3 4 5 6 0.9765432 55.9518066 77 TORSION 3 4 5 16 -1.1243881 -64.4226940 78 TORSION 4 3 2 9 -1.1439847 -65.5454969 79 TORSION 4 3 11 19 -1.0132342 -58.0540446 80 TORSION 4 3 11 21 1.0754925 61.6211831 81 TORSION 4 5 6 17 1.1282809 64.6457343 82 TORSION 5 4 3 12 1.0841736 62.1185717 83 TORSION 5 6 1 8 -1.1304845 -64.7719898 84 TORSION 6 1 2 9 1.1230780 64.3476282 85 TORSION 6 5 4 13 -1.1230014 -64.3432411 86 TORSION 7 1 2 9 -1.0149790 -58.1540111 87 TORSION 7 1 2 10 1.0304362 59.0396426 88 TORSION 7 1 6 17 1.0083724 57.7754820 89 TORSION 7 1 6 18 -1.0381296 -59.4804441 90 TORSION 8 1 2 10 -1.0138132 -58.0872172 91 TORSION 8 1 6 18 1.0077033 57.7371485 92 TORSION 9 2 3 11 1.0192010 58.3959185 93 TORSION 10 2 3 11 -1.0132734 -58.0562892 94 TORSION 10 2 3 12 1.0598858 60.7269831 95 TORSION 11 3 4 13 -1.0191888 -58.3952187 96 TORSION 11 3 4 14 1.0132413 58.0544518 97 TORSION 12 3 4 14 -1.0597934 -60.7216866 98 TORSION 12 3 11 19 1.0527898 60.3204118 99 TORSION 12 3 11 20 -1.0529525 -60.3297367 100 TORSION 13 4 5 15 1.0149928 58.1548050 101 TORSION 14 4 5 15 -1.0305083 -59.0437736 102 TORSION 14 4 5 16 1.0137515 58.0836797 103 TORSION 15 5 6 17 -1.0083487 -57.7741257 104 TORSION 15 5 6 18 1.0381419 59.4811518 105 TORSION 16 5 6 18 -1.0076840 -57.7360405 106 PLA.BEND 1 2 3 11 -0.0145184 -0.8318444 107 PLA.BEND 1 6 5 15 0.0324449 1.8589569 108 PLA.BEND 2 1 6 18 -0.0309961 -1.7759450 109 PLA.BEND 2 3 4 14 0.0327278 1.8751655 110 PLA.BEND 2 3 11 19 -0.0210027 -1.2033652 111 PLA.BEND 3 2 1 7 0.0250909 1.4376011 112 PLA.BEND 3 4 5 15 -0.0250866 -1.4373572 113 PLA.BEND 4 3 2 10 -0.0327452 -1.8761607 114 PLA.BEND 4 3 11 20 0.0210678 1.2070973 115 PLA.BEND 4 5 6 18 0.0309655 1.7741899 116 PLA.BEND 5 4 3 11 0.0144796 0.8296196 117 PLA.BEND 5 6 1 7 -0.0324395 -1.8586474 118 PLA.BEND 6 1 2 10 0.0251060 1.4384707 119 PLA.BEND 6 5 4 14 -0.0251148 -1.4389722 120 PLA.BEND 8 1 2 9 0.0778042 4.4578544 121 PLA.BEND 8 1 6 17 -0.0825381 -4.7290847 122 PLA.BEND 9 2 3 12 -0.0466732 -2.6741767 123 PLA.BEND 12 3 4 13 0.0470144 2.6937249 124 PLA.BEND 12 3 11 21 -0.0000722 -0.0041368 125 PLA.BEND 13 4 5 16 -0.0777220 -4.4531449 126 PLA.BEND 16 5 6 17 0.0825663 4.7306981 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5311310 * 2.5393065 * 2.9455901 * 2 C 1.5311310 * 0.0000000 1.5320025 * 2.5111893 * 3 C 2.5393065 * 1.5320025 * 0.0000000 1.5319921 * 4 C 2.9455901 * 2.5111893 * 1.5319921 * 0.0000000 5 C 2.5215581 * 2.9455734 * 2.5392706 * 1.5311179 * 6 C 1.5307694 * 2.5240471 * 2.9719232 * 2.5240370 * 7 H 1.0964596 * 2.1688851 * 3.4877730 3.9417219 8 H 1.0990605 * 2.1576644 * 2.8105160 * 3.3494809 9 H 2.1604891 * 1.1007666 * 2.1521153 * 2.7777525 * 10 H 2.1715432 * 1.0976673 * 2.1649196 * 3.4651518 11 C 3.8932322 2.5259824 * 1.5271181 * 2.5259536 * 12 H 2.7720676 * 2.1426789 * 1.1017067 * 2.1425359 * 13 H 3.3464631 2.7777297 * 2.1520752 * 1.1007612 * 14 H 3.9449445 3.4651182 2.1648547 * 1.0976649 * 15 H 3.4756247 3.9417025 3.4877382 2.1688656 * 16 H 2.7925937 * 3.3494736 2.8104929 * 2.1576713 * 17 H 2.1572649 * 2.7939988 * 3.3705373 2.7939554 * 18 H 2.1703504 * 3.4775924 3.9691436 3.4775866 19 H 4.7087617 3.4850277 2.1775297 * 2.7729197 * 20 H 4.2069687 2.7730347 * 2.1775752 * 3.4850348 21 H 4.2013158 2.7874183 * 2.1665367 * 2.7874238 * C C H H 1 C 2.5215581 * 1.5307694 * 1.0964596 * 1.0990605 * 2 C 2.9455734 * 2.5240471 * 2.1688851 * 2.1576644 * 3 C 2.5392706 * 2.9719232 * 3.4877730 2.8105160 * 4 C 1.5311179 * 2.5240370 * 3.9417219 3.3494809 5 C 0.0000000 1.5307695 * 3.4756430 2.7925651 * 6 C 1.5307695 * 0.0000000 2.1702984 * 2.1575979 * 7 H 3.4756430 2.1702984 * 0.0000000 1.7641978 * 8 H 2.7925651 * 2.1575979 * 1.7641978 * 0.0000000 9 H 3.3464630 2.7942419 * 2.4845808 * 3.0645005 10 H 3.9449306 3.4786862 2.5046046 * 2.4841605 * 11 C 3.8931893 4.3812786 4.6893820 4.2149631 12 H 2.7719124 * 3.3330652 3.7713909 2.5916949 * 13 H 2.1605268 * 2.7942542 * 4.1649313 4.0200612 14 H 2.1715615 * 3.4786953 4.9829972 4.1730493 15 H 1.0964614 * 2.1702686 * 4.3139221 3.7930856 16 H 1.0990584 * 2.1576167 * 3.7931242 2.6136888 * 17 H 2.1572428 * 1.0991302 * 2.4810933 * 3.0616267 18 H 2.1703587 * 1.0964336 * 2.5085651 * 2.4813478 * 19 H 4.2068343 5.0088417 5.6041328 4.9113281 20 H 4.7087665 5.0089226 4.8736089 4.4140408 21 H 4.2013081 4.5502659 4.8684381 4.7610657 H H C H 1 C 2.1604891 * 2.1715432 * 3.8932322 2.7720676 * 2 C 1.1007666 * 1.0976673 * 2.5259824 * 2.1426789 * 3 C 2.1521153 * 2.1649196 * 1.5271181 * 1.1017067 * 4 C 2.7777525 * 3.4651518 2.5259536 * 2.1425359 * 5 C 3.3464630 3.9449306 3.8931893 2.7719124 * 6 C 2.7942419 * 3.4786862 4.3812786 3.3330652 7 H 2.4845808 * 2.5046046 * 4.6893820 3.7713909 8 H 3.0645005 2.4841605 * 4.2149631 2.5916949 * 9 H 0.0000000 1.7657363 * 2.7382590 * 3.0492965 10 H 1.7657363 * 0.0000000 2.7525269 * 2.4738409 * 11 C 2.7382590 * 2.7525269 * 0.0000000 2.1470094 * 12 H 3.0492965 2.4738409 * 2.1470094 * 0.0000000 13 H 2.5900734 * 3.7761681 2.7381841 * 3.0491678 14 H 3.7761699 4.3016628 2.7524112 * 2.4735753 * 15 H 4.1649247 4.9829817 4.6893348 3.7712126 16 H 4.0200682 4.1730452 4.2149273 2.5915355 * 17 H 2.6137546 * 3.7936190 4.5598145 4.0071663 18 H 3.7950867 4.3160629 5.4282373 4.1512333 19 H 3.7514196 3.7569371 1.0953096 * 2.4976311 * 20 H 3.0785513 2.5458850 * 1.0953172 * 2.4977426 * 21 H 2.5445681 * 3.1202904 1.0964628 * 3.0636860 H H H H 1 C 3.3464631 3.9449445 3.4756247 2.7925937 * 2 C 2.7777297 * 3.4651182 3.9417025 3.3494736 3 C 2.1520752 * 2.1648547 * 3.4877382 2.8104929 * 4 C 1.1007612 * 1.0976649 * 2.1688656 * 2.1576713 * 5 C 2.1605268 * 2.1715615 * 1.0964614 * 1.0990584 * 6 C 2.7942542 * 3.4786953 2.1702686 * 2.1576167 * 7 H 4.1649313 4.9829972 4.3139221 3.7931242 8 H 4.0200612 4.1730493 3.7930856 2.6136888 * 9 H 2.5900734 * 3.7761699 4.1649247 4.0200682 10 H 3.7761681 4.3016628 4.9829817 4.1730452 11 C 2.7381841 * 2.7524112 * 4.6893348 4.2149273 12 H 3.0491678 2.4735753 * 3.7712126 2.5915355 * 13 H 0.0000000 1.7657394 * 2.4846246 * 3.0645366 14 H 1.7657394 * 0.0000000 2.5046452 * 2.4841854 * 15 H 2.4846246 * 2.5046452 * 0.0000000 1.7641983 * 16 H 3.0645366 2.4841854 * 1.7641983 * 0.0000000 17 H 2.6137332 * 3.7935896 2.4810218 * 3.0616227 18 H 3.7951085 4.3160855 2.5085432 * 2.4813739 * 19 H 3.0783951 2.5456663 * 4.8734599 4.4139210 20 H 3.7513841 3.7568272 5.6041286 4.9113296 21 H 2.5445252 * 3.1202419 4.8684341 4.7610625 H H H H 1 C 2.1572649 * 2.1703504 * 4.7087617 4.2069687 2 C 2.7939988 * 3.4775924 3.4850277 2.7730347 * 3 C 3.3705373 3.9691436 2.1775297 * 2.1775752 * 4 C 2.7939554 * 3.4775866 2.7729197 * 3.4850348 5 C 2.1572428 * 2.1703587 * 4.2068343 4.7087665 6 C 1.0991302 * 1.0964336 * 5.0088417 5.0089226 7 H 2.4810933 * 2.5085651 * 5.6041328 4.8736089 8 H 3.0616267 2.4813478 * 4.9113281 4.4140408 9 H 2.6137546 * 3.7950867 3.7514196 3.0785513 10 H 3.7936190 4.3160629 3.7569371 2.5458850 * 11 C 4.5598145 5.4282373 1.0953096 * 1.0953172 * 12 H 4.0071663 4.1512333 2.4976311 * 2.4977426 * 13 H 2.6137332 * 3.7951085 3.0783951 3.7513841 14 H 3.7935896 4.3160855 2.5456663 * 3.7568272 15 H 2.4810218 * 2.5085432 * 4.8734599 5.6041286 16 H 3.0616227 2.4813739 * 4.4139210 4.9113296 17 H 0.0000000 1.7647292 * 5.2450577 5.2451536 18 H 1.7647292 * 0.0000000 6.0175079 6.0175900 19 H 5.2450577 6.0175079 0.0000000 1.7744742 * 20 H 5.2451536 6.0175900 1.7744742 * 0.0000000 21 H 4.4606288 5.6428390 1.7723542 * 1.7723365 * H 1 C 4.2013158 2 C 2.7874183 * 3 C 2.1665367 * 4 C 2.7874238 * 5 C 4.2013081 6 C 4.5502659 7 H 4.8684381 8 H 4.7610657 9 H 2.5445681 * 10 H 3.1202904 11 C 1.0964628 * 12 H 3.0636860 13 H 2.5445252 * 14 H 3.1202419 15 H 4.8684341 16 H 4.7610625 17 H 4.4606288 18 H 5.6428390 19 H 1.7723542 * 20 H 1.7723365 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 669.2 SECONDS ( 11.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 654.5 SECONDS ( 10.9 MIN) CPU UTILIZATION: STEP = 105.28%, TOTAL = 102.25% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 6.00063761E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62458E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6318 - H 17 Y, SHELL 82, AO 220 0.6171 - H 18 Y, SHELL 86, AO 226 0.6107 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5942 - H 16 Z, SHELL 78, AO 215 0.5942 - H 8 Z, SHELL 44, AO 150 0.5928 - H 21 Y, SHELL 98, AO 244 0.5744 - H 9 Z, SHELL 48, AO 156 0.5744 - H 13 Z, SHELL 66, AO 197 0.5661 - H 13 Y, SHELL 66, AO 196 0.5660 - H 9 Y, SHELL 48, AO 155 0.5629 - H 16 Y, SHELL 78, AO 214 0.5629 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4807 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4435 - H 19 X, SHELL 90, AO 231 0.4435 - H 20 X, SHELL 94, AO 237 0.4391 - C 3 XY, SHELL 18, AO 67 0.4343 - C 1 XZ, SHELL 6, AO 22 0.4342 - C 5 XZ, SHELL 30, AO 114 0.4329 - C 6 XY, SHELL 36, AO 136 0.4324 - C 2 XZ, SHELL 12, AO 45 0.4324 - C 4 XZ, SHELL 24, AO 91 0.4304 - H 7 X, SHELL 40, AO 142 0.4304 - H 15 X, SHELL 74, AO 207 0.4299 - H 10 X, SHELL 52, AO 160 0.4299 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4195 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4187 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4124 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4092 - C 6 XZ, SHELL 36, AO 137 0.4091 - C 1 Z, SHELL 2, AO 5 0.4091 - C 5 Z, SHELL 26, AO 97 0.4088 - C 6 Y, SHELL 32, AO 119 0.4078 - C 11 Z, SHELL 54, AO 167 0.4071 - C 3 Y, SHELL 14, AO 50 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4066 - C 11 XZ, SHELL 58, AO 184 0.4008 - C 3 Z, SHELL 14, AO 51 0.3799 - C 4 XY, SHELL 24, AO 90 0.3799 - C 2 XY, SHELL 12, AO 44 0.3741 - C 1 XY, SHELL 6, AO 21 0.3741 - C 5 XY, SHELL 30, AO 113 0.3704 - H 7 Z, SHELL 40, AO 144 0.3704 - H 15 Z, SHELL 74, AO 209 0.3616 - H 10 Z, SHELL 52, AO 162 0.3615 - H 14 Z, SHELL 70, AO 203 0.3595 - H 19 Z, SHELL 90, AO 233 0.3595 - H 20 Z, SHELL 94, AO 239 0.3530 - C 6 YZ, SHELL 36, AO 138 0.3529 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3187 - H 20 S, SHELL 91, AO 234 0.3187 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2980 - C 5 YZ, SHELL 30, AO 115 0.2980 - C 1 YZ, SHELL 6, AO 23 0.2933 - C 2 YZ, SHELL 12, AO 46 0.2933 - C 4 YZ, SHELL 24, AO 92 0.2573 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2009 - H 20 Y, SHELL 94, AO 238 0.2009 - H 19 Y, SHELL 90, AO 232 0.1931 - H 14 Y, SHELL 70, AO 202 0.1931 - H 10 Y, SHELL 52, AO 161 0.1928 - H 15 Y, SHELL 74, AO 208 0.1928 - H 7 Y, SHELL 40, AO 143 0.1534 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1256 - C 11 ZZ, SHELL 58, AO 182 0.1199 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1113 - C 11 YY, SHELL 58, AO 181 0.1104 - C 4 YY, SHELL 24, AO 88 0.1104 - C 2 YY, SHELL 12, AO 42 0.1096 - C 5 YY, SHELL 30, AO 111 0.1096 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9887E-01 - C 1 XX, SHELL 6, AO 18 0.9887E-01 - C 5 XX, SHELL 30, AO 110 0.9852E-01 - C 6 ZZ, SHELL 36, AO 135 0.9838E-01 - C 2 XX, SHELL 12, AO 41 0.9838E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9412E-01 - C 6 Y, SHELL 33, AO 123 0.9380E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8637E-01 - C 3 Z, SHELL 15, AO 55 0.8557E-01 - C 1 Z, SHELL 3, AO 9 0.8557E-01 - C 5 Z, SHELL 27, AO 101 0.8365E-01 - C 2 Z, SHELL 9, AO 32 0.8364E-01 - C 4 Z, SHELL 21, AO 78 0.7699E-01 - C 6 S, SHELL 33, AO 121 0.7618E-01 - C 1 S, SHELL 3, AO 6 0.7618E-01 - C 5 S, SHELL 27, AO 98 0.7539E-01 - C 4 S, SHELL 21, AO 75 0.7539E-01 - C 2 S, SHELL 9, AO 29 0.7463E-01 - C 11 Z, SHELL 55, AO 171 0.7243E-01 - C 3 S, SHELL 15, AO 52 0.7211E-01 - C 4 Y, SHELL 21, AO 77 0.7211E-01 - C 2 Y, SHELL 9, AO 31 0.7203E-01 - C 5 Y, SHELL 27, AO 100 0.7203E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6649E-01 - C 6 Z, SHELL 33, AO 124 0.6591E-01 - C 6 X, SHELL 33, AO 122 0.6589E-01 - C 2 X, SHELL 9, AO 30 0.6588E-01 - C 4 X, SHELL 21, AO 76 0.6530E-01 - C 1 X, SHELL 3, AO 7 0.6530E-01 - C 5 X, SHELL 27, AO 99 0.6308E-01 - C 11 X, SHELL 55, AO 169 0.6162E-01 - C 11 Y, SHELL 55, AO 170 0.3529E-01 - C 11 X, SHELL 56, AO 173 0.3145E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2330E-01 - H 7 S, SHELL 38, AO 140 0.2330E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1605E-01 - C 1 X, SHELL 4, AO 11 0.1605E-01 - C 5 X, SHELL 28, AO 103 0.1534E-01 - C 11 Y, SHELL 57, AO 178 0.1521E-01 - C 6 Y, SHELL 34, AO 127 0.1425E-01 - C 2 X, SHELL 10, AO 34 0.1425E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1300E-01 - C 5 Y, SHELL 28, AO 104 0.1300E-01 - C 1 Y, SHELL 4, AO 12 0.1286E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1187E-01 - C 6 Z, SHELL 34, AO 128 0.1141E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - H 19 S, SHELL 89, AO 230 0.1123E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1112E-01 - C 4 Y, SHELL 22, AO 81 0.1112E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8030E-02 - H 7 S, SHELL 39, AO 141 0.8029E-02 - H 15 S, SHELL 73, AO 206 0.7694E-02 - H 10 S, SHELL 51, AO 159 0.7694E-02 - H 14 S, SHELL 69, AO 200 0.7635E-02 - H 17 S, SHELL 81, AO 218 0.7135E-02 - C 3 Z, SHELL 16, AO 59 0.6970E-02 - H 21 S, SHELL 97, AO 242 0.6554E-02 - H 9 S, SHELL 47, AO 153 0.6554E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6236E-02 - H 12 S, SHELL 61, AO 188 0.3809E-02 - C 11 S, SHELL 56, AO 172 0.3206E-02 - C 1 X, SHELL 5, AO 15 0.3205E-02 - C 5 X, SHELL 29, AO 107 0.2902E-02 - C 6 X, SHELL 35, AO 130 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2555E-02 - C 4 X, SHELL 23, AO 84 0.2212E-02 - C 6 S, SHELL 34, AO 125 0.2122E-02 - C 1 S, SHELL 4, AO 10 0.2122E-02 - C 5 S, SHELL 28, AO 102 0.2054E-02 - C 2 S, SHELL 10, AO 33 0.2054E-02 - C 4 S, SHELL 22, AO 79 0.1825E-02 - C 3 S, SHELL 16, AO 56 0.1568E-02 - C 6 Z, SHELL 35, AO 132 0.1514E-02 - C 3 X, SHELL 17, AO 61 0.1245E-02 - C 1 Y, SHELL 5, AO 16 0.1245E-02 - C 5 Y, SHELL 29, AO 108 0.1220E-02 - C 4 Y, SHELL 23, AO 85 0.1220E-02 - C 2 Y, SHELL 11, AO 39 0.9415E-03 - C 11 Z, SHELL 57, AO 179 0.9160E-03 - C 6 Y, SHELL 35, AO 131 0.6961E-03 - C 1 Z, SHELL 5, AO 17 0.6961E-03 - C 5 Z, SHELL 29, AO 109 0.5828E-03 - C 3 Y, SHELL 17, AO 62 0.5359E-03 - C 2 Z, SHELL 11, AO 40 0.5359E-03 - C 4 Z, SHELL 23, AO 86 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5706E-04 - C 11 S, SHELL 57, AO 176 0.4417E-04 - C 6 S, SHELL 35, AO 129 0.3526E-04 - C 4 S, SHELL 23, AO 83 0.3526E-04 - C 2 S, SHELL 11, AO 37 0.3349E-04 - C 3 S, SHELL 17, AO 60 0.3309E-04 - C 1 S, SHELL 5, AO 14 0.3308E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332489856 66526 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.89 , TOTAL = 679.1 SECONDS ( 11.3 MIN) WALL CLOCK TIME: STEP = 10.02 , TOTAL = 664.5 SECONDS ( 11.1 MIN) CPU UTILIZATION: STEP = 98.72%, TOTAL = 102.20% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309005477 -273.309005477 0.043847223 0.000112594 0.000000000 1.000000000 2 1 0 -273.309006904 -0.000001427 0.010284987 0.000031610 0.000000000 1.000000000 3 2 0 -273.309007029 -0.000000125 0.001524179 0.000006335 0.000000000 1.000000000 4 3 0 -273.309007032 -0.000000003 0.000685403 0.000003240 0.000000000 1.000000000 5 4 0 -273.309007033 -0.000000001 0.000065573 0.000000298 0.000000000 1.000000000 6 5 0 -273.309007033 0.000000000 0.000018762 0.000000071 0.000000000 1.000000000 7 6 0 -273.309007033 0.000000000 0.000006134 0.000000012 0.000000000 1.000000000 8 7 0 -273.309007033 0.000000000 0.000001160 0.000000005 0.000000000 1.000000000 9 8 0 -273.309007033 0.000000000 0.000000258 0.000000001 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.05 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090070327 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.13 , TOTAL = 695.2 SECONDS ( 11.6 MIN) WALL CLOCK TIME: STEP = 16.81 , TOTAL = 681.3 SECONDS ( 11.4 MIN) CPU UTILIZATION: STEP = 95.96%, TOTAL = 102.05% Smallest alpha-alpha delta epsilon is: 0.49011218 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090070327 E(1)= 0.0 E(2)= -1.0706566090 E(MP2)= -274.3796636416 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.22 , TOTAL = 721.5 SECONDS ( 12.0 MIN) WALL CLOCK TIME: STEP = 25.25 , TOTAL = 706.6 SECONDS ( 11.8 MIN) CPU UTILIZATION: STEP = 103.87%, TOTAL = 102.11% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.00 , TOTAL = 741.5 SECONDS ( 12.4 MIN) WALL CLOCK TIME: STEP = 18.25 , TOTAL = 724.8 SECONDS ( 12.1 MIN) CPU UTILIZATION: STEP = 109.57%, TOTAL = 102.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 741.6 SECONDS ( 12.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 725.0 SECONDS ( 12.1 MIN) CPU UTILIZATION: STEP = 99.12%, TOTAL = 102.30% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.50 , TOTAL = 762.1 SECONDS ( 12.7 MIN) WALL CLOCK TIME: STEP = 20.08 , TOTAL = 745.0 SECONDS ( 12.4 MIN) CPU UTILIZATION: STEP = 102.10%, TOTAL = 102.29% NSERCH= 7 ENERGY= -274.3796636 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001950 0.0000577 -0.0000647 2 C 6.0 0.0001942 0.0000607 0.0000139 3 C 6.0 -0.0000618 0.0000062 -0.0000322 4 C 6.0 0.0001889 -0.0000584 0.0000115 5 C 6.0 -0.0002025 -0.0000664 -0.0000633 6 C 6.0 0.0001464 0.0000036 -0.0000892 7 H 1.0 0.0001297 0.0000428 0.0000011 8 H 1.0 0.0000152 -0.0000396 0.0000239 9 H 1.0 -0.0000198 -0.0000331 -0.0000125 10 H 1.0 -0.0001131 0.0000084 0.0000590 11 C 6.0 -0.0000690 -0.0000006 0.0003375 12 H 1.0 0.0000054 0.0000045 -0.0000936 13 H 1.0 -0.0000237 0.0000301 -0.0000178 14 H 1.0 -0.0001129 -0.0000128 0.0000574 15 H 1.0 0.0001325 -0.0000448 0.0000013 16 H 1.0 0.0000166 0.0000411 0.0000238 17 H 1.0 -0.0000087 0.0000003 0.0000567 18 H 1.0 -0.0000947 -0.0000013 -0.0000158 19 H 1.0 0.0000353 -0.0000059 -0.0000617 20 H 1.0 0.0000365 0.0000053 -0.0000641 21 H 1.0 0.0000006 0.0000020 -0.0000712 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 0.0003153 0.0000066 2 SYM.CRD. 1.4493121 -0.0000053 3 SYM.CRD. -1.9096768 0.0000206 4 SYM.CRD. -0.1241313 0.0000412 5 SYM.CRD. -0.0019737 -0.0000046 6 SYM.CRD. 2.8993179 -0.0000746 7 SYM.CRD. -0.0174678 0.0000011 8 SYM.CRD. 1.2822300 0.0000056 9 SYM.CRD. 2.0721927 -0.0001187 10 SYM.CRD. -0.0051987 0.0000012 11 SYM.CRD. -0.0101461 -0.0000043 12 SYM.CRD. -0.7796480 0.0000240 13 SYM.CRD. 0.0033988 0.0000010 14 SYM.CRD. 0.0118022 -0.0000023 15 SYM.CRD. 0.5657552 -0.0000322 16 SYM.CRD. -0.2652329 -0.0000599 17 SYM.CRD. -0.0073834 0.0000072 18 SYM.CRD. -0.1912568 -0.0000213 19 SYM.CRD. 0.0002172 -0.0000023 20 SYM.CRD. -0.8465514 0.0000124 21 SYM.CRD. 0.0006679 0.0000020 22 SYM.CRD. 0.8713870 -0.0000025 23 SYM.CRD. 2.3316049 -0.0000855 24 SYM.CRD. -0.4488808 0.0000525 25 SYM.CRD. 0.0127297 0.0000042 26 SYM.CRD. -0.0144430 0.0000013 27 SYM.CRD. 0.0146367 -0.0000133 28 SYM.CRD. -0.0127922 0.0000044 29 SYM.CRD. -0.1454217 -0.0000116 30 SYM.CRD. 0.0955571 0.0000079 31 SYM.CRD. -0.0830917 0.0000093 32 SYM.CRD. 2.2339364 0.0000465 33 SYM.CRD. 0.0199266 0.0000012 34 SYM.CRD. 0.1066935 -0.0000407 35 SYM.CRD. 0.0008966 -0.0000004 36 SYM.CRD. 0.0395929 0.0001113 37 SYM.CRD. 0.0645634 0.0001243 38 SYM.CRD. -0.0549012 -0.0000619 39 SYM.CRD. 0.0084015 0.0000181 40 SYM.CRD. 0.0413404 0.0000986 41 SYM.CRD. 0.0058614 0.0000132 42 SYM.CRD. 0.0598222 0.0001483 43 SYM.CRD. 0.0002975 0.0000005 44 SYM.CRD. -0.0361506 -0.0000391 45 SYM.CRD. 0.0000337 -0.0000008 46 SYM.CRD. -0.0069215 -0.0000339 47 SYM.CRD. 0.0000985 -0.0000022 48 SYM.CRD. 0.0155528 -0.0000558 49 SYM.CRD. 0.0017855 -0.0000069 50 SYM.CRD. 0.0163404 0.0000031 51 SYM.CRD. -0.0001027 0.0000020 52 SYM.CRD. 0.0218230 -0.0000188 53 SYM.CRD. 0.0110442 -0.0000185 54 SYM.CRD. -0.0000705 -0.0000014 55 SYM.CRD. 0.0263810 0.0000575 56 SYM.CRD. 0.0000823 0.0000008 57 SYM.CRD. 0.0241596 0.0001227 MAXIMUM GRADIENT = 0.0001483 RMS GRADIENT = 0.0000479 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000020709 PREDICTED ENERGY CHANGE WAS -0.0000009129 RATIO= 2.269 GDIIS STEP HAS LENGTH = 0.016599 RADIUS OF STEP TAKEN= 0.01660 CURRENT TRUST RADIUS= 0.06250 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000143 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000548 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00156280 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 762.1 SECONDS ( 12.7 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 745.0 SECONDS ( 12.4 MIN) CPU UTILIZATION: STEP = 399.94%, TOTAL = 102.29% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.2150068662 -1.2604543311 1.1768820343 C 6.0 0.1742817089 -1.2552883838 -0.3040688735 C 6.0 -0.3282414873 -0.0000139732 -1.0243269507 C 6.0 0.1743497364 1.2552931533 -0.3039893365 C 6.0 -0.2150641246 1.2604613276 1.1768885654 C 6.0 0.2922006844 0.0000072448 1.8823413692 H 1.0 0.1796865081 -2.1575195848 1.6685021577 H 1.0 -1.3099063390 -1.3048946686 1.2616658597 H 1.0 1.2709623759 -1.2932887799 -0.3910909045 H 1.0 -0.2158618398 -2.1512211987 -0.8040031708 C 6.0 0.0853960301 -0.0000126156 -2.4946354814 H 1.0 -1.4286834708 0.0001639870 -0.9718416426 H 1.0 1.2710482384 1.2932449811 -0.3910013884 H 1.0 -0.2157896882 2.1512126802 -0.8039800026 H 1.0 0.1795985364 2.1575253069 1.6685435087 H 1.0 -1.3099699322 1.3048950544 1.2616240363 H 1.0 1.3913032202 0.0000664221 1.8741601835 H 1.0 -0.0197732554 0.0000036425 2.9334444356 H 1.0 -0.2942775609 0.8873567337 -3.0123907318 H 1.0 -0.2944514592 -0.8873053908 -3.0123888577 H 1.0 1.1784118894 -0.0001453531 -2.5811747757 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8936810 1.5312700 2 STRETCH 1 6 2.8930070 1.5309134 3 STRETCH 1 7 2.0719873 1.0964485 4 STRETCH 1 8 2.0769527 1.0990760 5 STRETCH 2 3 2.8950549 1.5319971 6 STRETCH 2 9 2.0801802 1.1007840 7 STRETCH 2 10 2.0742634 1.0976529 8 STRETCH 3 4 2.8952184 1.5320836 9 STRETCH 3 11 2.8863382 1.5273844 10 STRETCH 3 12 2.0818979 1.1016929 11 STRETCH 4 5 2.8936077 1.5312313 12 STRETCH 4 13 2.0802091 1.1007993 13 STRETCH 4 14 2.0742886 1.0976663 14 STRETCH 5 6 2.8930255 1.5309232 15 STRETCH 5 15 2.0719940 1.0964520 16 STRETCH 5 16 2.0769570 1.0990783 17 STRETCH 6 17 2.0770603 1.0991330 18 STRETCH 6 18 2.0719409 1.0964239 19 STRETCH 11 19 2.0697867 1.0952839 20 STRETCH 11 20 2.0697817 1.0952813 21 STRETCH 11 21 2.0719645 1.0964364 22 BEND 1 2 3 1.9541872 111.9666795 23 BEND 1 2 9 1.9066959 109.2456283 24 BEND 1 2 10 1.9255682 110.3269311 25 BEND 1 6 5 1.9345228 110.8399935 26 BEND 1 6 17 1.9048927 109.1423110 27 BEND 1 6 18 1.9256880 110.3337958 28 BEND 2 1 6 1.9376298 111.0180116 29 BEND 2 1 7 1.9229140 110.1748548 30 BEND 2 1 8 1.9049845 109.1475715 31 BEND 2 3 4 1.9205833 110.0413201 32 BEND 2 3 11 1.9430798 111.3302706 33 BEND 2 3 12 1.8811342 107.7810493 34 BEND 3 2 9 1.8943252 108.5368405 35 BEND 3 2 10 1.9156647 109.7595041 36 BEND 3 4 5 1.9541649 111.9653987 37 BEND 3 4 13 1.8943167 108.5363524 38 BEND 3 4 14 1.9155818 109.7547534 39 BEND 3 11 19 1.9403222 111.1722708 40 BEND 3 11 20 1.9402737 111.1694925 41 BEND 3 11 21 1.9240451 110.2396645 42 BEND 4 3 11 1.9430969 111.3312518 43 BEND 4 3 12 1.8808821 107.7666051 44 BEND 4 5 6 1.9375686 111.0145059 45 BEND 4 5 15 1.9229095 110.1745992 46 BEND 4 5 16 1.9050315 109.1502641 47 BEND 5 4 13 1.9067774 109.2502985 48 BEND 5 4 14 1.9255717 110.3271289 49 BEND 5 6 17 1.9048362 109.1390771 50 BEND 5 6 18 1.9256757 110.3330904 51 BEND 6 1 7 1.9259570 110.3492077 52 BEND 6 1 8 1.9047653 109.1350110 53 BEND 6 5 15 1.9259301 110.3476675 54 BEND 6 5 16 1.9048201 109.1381546 55 BEND 7 1 8 1.8660022 106.9140523 56 BEND 9 2 10 1.8649462 106.8535442 57 BEND 11 3 12 1.8926938 108.4433657 58 BEND 13 4 14 1.8649785 106.8553973 59 BEND 15 5 16 1.8659969 106.9137451 60 BEND 17 6 18 1.8667639 106.9576908 61 BEND 19 11 20 1.8887780 108.2190106 62 BEND 19 11 21 1.8842548 107.9598486 63 BEND 20 11 21 1.8842159 107.9576198 64 TORSION 1 2 3 4 0.9640947 55.2385587 65 TORSION 1 2 3 12 -1.0825474 -62.0253996 66 TORSION 1 6 5 4 -0.9719759 -55.6901147 67 TORSION 1 6 5 16 1.1285393 64.6605412 68 TORSION 2 1 6 5 0.9719001 55.6857761 69 TORSION 2 1 6 17 -1.1265152 -64.5445672 70 TORSION 2 3 4 5 -0.9641936 -55.2442213 71 TORSION 2 3 4 13 1.1420063 65.4321393 72 TORSION 2 3 11 20 1.0138839 58.0912691 73 TORSION 2 3 11 21 -1.0749461 -61.5898754 74 TORSION 3 2 1 6 -0.9782633 -56.0503596 75 TORSION 3 2 1 8 1.1220664 64.2896665 76 TORSION 3 4 5 6 0.9784051 56.0584818 77 TORSION 3 4 5 16 -1.1219848 -64.2849937 78 TORSION 4 3 2 9 -1.1420231 -65.4331034 79 TORSION 4 3 11 19 -1.0137476 -58.0834573 80 TORSION 4 3 11 21 1.0751624 61.6022691 81 TORSION 4 5 6 17 1.1264731 64.5421546 82 TORSION 5 4 3 12 1.0826054 62.0287201 83 TORSION 5 6 1 8 -1.1285595 -64.6616976 84 TORSION 6 1 2 9 1.1206578 64.2089612 85 TORSION 6 5 4 13 -1.1205457 -64.2025401 86 TORSION 7 1 2 9 -1.0182633 -58.3421916 87 TORSION 7 1 2 10 1.0269451 58.8396212 88 TORSION 7 1 6 17 1.0106426 57.9055572 89 TORSION 7 1 6 18 -1.0357698 -59.3452366 90 TORSION 8 1 2 10 -1.0169894 -58.2691998 91 TORSION 8 1 6 18 1.0097980 57.8571654 92 TORSION 9 2 3 11 1.0209006 58.4932957 93 TORSION 10 2 3 11 -1.0114876 -57.9539677 94 TORSION 10 2 3 12 1.0621319 60.8556748 95 TORSION 11 3 4 13 -1.0209075 -58.4936902 96 TORSION 11 3 4 14 1.0114687 57.9528880 97 TORSION 12 3 4 14 -1.0620039 -60.8483410 98 TORSION 12 3 11 19 1.0526414 60.3119120 99 TORSION 12 3 11 20 -1.0528038 -60.3212171 100 TORSION 13 4 5 15 1.0182965 58.3440932 101 TORSION 14 4 5 15 -1.0270018 -58.8428693 102 TORSION 14 4 5 16 1.0169514 58.2670217 103 TORSION 15 5 6 17 -1.0106187 -57.9041834 104 TORSION 15 5 6 18 1.0357530 59.3442743 105 TORSION 16 5 6 18 -1.0098254 -57.8587317 106 PLA.BEND 1 2 3 11 -0.0135161 -0.7744155 107 PLA.BEND 1 6 5 15 0.0303965 1.7415906 108 PLA.BEND 2 1 6 18 -0.0292496 -1.6758762 109 PLA.BEND 2 3 4 14 0.0308036 1.7649160 110 PLA.BEND 2 3 11 19 -0.0207382 -1.1882090 111 PLA.BEND 3 2 1 7 0.0226359 1.2969415 112 PLA.BEND 3 4 5 15 -0.0225778 -1.2936121 113 PLA.BEND 4 3 2 10 -0.0308306 -1.7664654 114 PLA.BEND 4 3 11 20 0.0208650 1.1954775 115 PLA.BEND 4 5 6 18 0.0291729 1.6714831 116 PLA.BEND 5 4 3 11 0.0134338 0.7696993 117 PLA.BEND 5 6 1 7 -0.0304055 -1.7421067 118 PLA.BEND 6 1 2 10 0.0226583 1.2982262 119 PLA.BEND 6 5 4 14 -0.0226381 -1.2970701 120 PLA.BEND 8 1 2 9 0.0749939 4.2968365 121 PLA.BEND 8 1 6 17 -0.0806542 -4.6211447 122 PLA.BEND 9 2 3 12 -0.0446288 -2.5570412 123 PLA.BEND 12 3 4 13 0.0449593 2.5759792 124 PLA.BEND 12 3 11 21 -0.0000391 -0.0022403 125 PLA.BEND 13 4 5 16 -0.0748981 -4.2913452 126 PLA.BEND 16 5 6 17 0.0806653 4.6217835 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5312700 * 2.5390654 * 2.9450915 * 2 C 1.5312700 * 0.0000000 1.5319971 * 2.5105815 * 3 C 2.5390654 * 1.5319971 * 0.0000000 1.5320836 * 4 C 2.9450915 * 2.5105815 * 1.5320836 * 0.0000000 5 C 2.5209157 * 2.9451353 * 2.5390858 * 1.5312313 * 6 C 1.5309134 * 2.5238981 * 2.9721489 * 2.5238212 * 7 H 1.0964485 * 2.1691212 * 3.4877141 3.9418323 8 H 1.0990760 * 2.1579620 * 2.8092958 * 3.3479627 9 H 2.1604911 * 1.1007840 * 2.1519760 * 2.7758631 * 10 H 2.1719513 * 1.0976529 * 2.1653786 * 3.4650568 11 C 3.8934555 2.5263016 * 1.5273844 * 2.5263879 * 12 H 2.7711339 * 2.1427969 * 1.1016929 * 2.1426832 * 13 H 3.3448465 2.7758740 * 2.1520566 * 1.1007993 * 14 H 3.9450332 3.4650132 2.1654040 * 1.0976663 * 15 H 3.4756336 3.9418936 3.4877541 2.1690865 * 16 H 2.7905453 * 3.3479750 2.8092971 * 2.1579644 * 17 H 2.1576240 * 2.7931593 * 3.3701724 2.7930101 * 18 H 2.1708021 * 3.4777734 3.9697742 3.4777022 19 H 4.7084374 3.4850370 2.1773787 * 2.7731619 * 20 H 4.2066070 2.7731065 * 2.1773420 * 3.4851013 21 H 4.2015456 2.7872698 * 2.1665132 * 2.7874433 * C C H H 1 C 2.5209157 * 1.5309134 * 1.0964485 * 1.0990760 * 2 C 2.9451353 * 2.5238981 * 2.1691212 * 2.1579620 * 3 C 2.5390858 * 2.9721489 * 3.4877141 2.8092958 * 4 C 1.5312313 * 2.5238212 * 3.9418323 3.3479627 5 C 0.0000000 1.5309232 * 3.4756446 2.7905050 * 6 C 1.5309232 * 0.0000000 2.1710156 * 2.1574879 * 7 H 3.4756446 2.1710156 * 0.0000000 1.7639081 * 8 H 2.7905050 * 2.1574879 * 1.7639081 * 0.0000000 9 H 3.3449176 2.7926839 * 2.4859005 * 3.0647386 10 H 3.9450615 3.4788444 2.5039530 * 2.4859989 * 11 C 3.8934766 4.3818597 4.6899299 4.2141886 12 H 2.7709678 * 3.3328371 3.7701283 2.5895640 * 13 H 2.1605286 * 2.7926141 * 4.1641808 4.0178309 14 H 2.1719297 * 3.4788017 4.9834469 4.1723689 15 H 1.0964520 * 2.1710074 * 4.3150449 3.7911115 16 H 1.0990783 * 2.1575386 * 3.7911662 2.6097897 * 17 H 2.1575910 * 1.0991330 * 2.4830400 * 3.0617978 18 H 2.1708018 * 1.0964239 * 2.5089380 * 2.4823470 * 19 H 4.2066070 5.0089668 5.6041656 4.9096871 20 H 4.7084233 5.0089788 4.8732937 4.4128305 21 H 4.2016598 4.5506424 4.8694425 4.7604120 H H C H 1 C 2.1604911 * 2.1719513 * 3.8934555 2.7711339 * 2 C 1.1007840 * 1.0976529 * 2.5263016 * 2.1427969 * 3 C 2.1519760 * 2.1653786 * 1.5273844 * 1.1016929 * 4 C 2.7758631 * 3.4650568 2.5263879 * 2.1426832 * 5 C 3.3449176 3.9450615 3.8934766 2.7709678 * 6 C 2.7926839 * 3.4788444 4.3818597 3.3328371 7 H 2.4859005 * 2.5039530 * 4.6899299 3.7701283 8 H 3.0647386 2.4859989 * 4.2141886 2.5895640 * 9 H 0.0000000 1.7655568 * 2.7391660 * 3.0493244 10 H 1.7655568 * 0.0000000 2.7525792 * 2.4753917 * 11 C 2.7391660 * 2.7525792 * 0.0000000 2.1474026 * 12 H 3.0493244 2.4753917 * 2.1474026 * 0.0000000 13 H 2.5865338 * 3.7743634 2.7392632 * 3.0492598 14 H 3.7743211 4.3024339 2.7525986 * 2.4751362 * 15 H 4.1642871 4.9834900 4.6899790 3.7699354 16 H 4.0178648 4.1723648 4.2141803 2.5893600 * 17 H 2.6112472 * 3.7925686 4.5597992 4.0065011 18 H 3.7935655 4.3167967 5.4290987 4.1516608 19 H 3.7518534 3.7571373 1.0952839 * 2.4975645 * 20 H 3.0800237 2.5457075 * 1.0952813 * 2.4975822 * 21 H 2.5450448 * 3.1192091 1.0964364 * 3.0638047 H H H H 1 C 3.3448465 3.9450332 3.4756336 2.7905453 * 2 C 2.7758740 * 3.4650132 3.9418936 3.3479750 3 C 2.1520566 * 2.1654040 * 3.4877541 2.8092971 * 4 C 1.1007993 * 1.0976663 * 2.1690865 * 2.1579644 * 5 C 2.1605286 * 2.1719297 * 1.0964520 * 1.0990783 * 6 C 2.7926141 * 3.4788017 2.1710074 * 2.1575386 * 7 H 4.1641808 4.9834469 4.3150449 3.7911662 8 H 4.0178309 4.1723689 3.7911115 2.6097897 * 9 H 2.5865338 * 3.7743211 4.1642871 4.0178648 10 H 3.7743634 4.3024339 4.9834900 4.1723648 11 C 2.7392632 * 2.7525986 * 4.6899790 4.2141803 12 H 3.0492598 2.4751362 * 3.7699354 2.5893600 * 13 H 0.0000000 1.7656010 * 2.4859542 * 3.0647938 14 H 1.7656010 * 0.0000000 2.5039457 * 2.4860016 * 15 H 2.4859542 * 2.5039457 * 0.0000000 1.7639093 * 16 H 3.0647938 2.4860016 * 1.7639093 * 0.0000000 17 H 2.6110781 * 3.7924415 2.4829690 * 3.0618058 18 H 3.7934988 4.3167655 2.5089088 * 2.4824046 * 19 H 3.0800442 2.5456964 * 4.8732979 4.4128417 20 H 3.7519677 3.7571065 5.6041810 4.9096035 21 H 2.5452504 * 3.1193847 4.8696279 4.7604913 H H H H 1 C 2.1576240 * 2.1708021 * 4.7084374 4.2066070 2 C 2.7931593 * 3.4777734 3.4850370 2.7731065 * 3 C 3.3701724 3.9697742 2.1773787 * 2.1773420 * 4 C 2.7930101 * 3.4777022 2.7731619 * 3.4851013 5 C 2.1575910 * 2.1708018 * 4.2066070 4.7084233 6 C 1.0991330 * 1.0964239 * 5.0089668 5.0089788 7 H 2.4830400 * 2.5089380 * 5.6041656 4.8732937 8 H 3.0617978 2.4823470 * 4.9096871 4.4128305 9 H 2.6112472 * 3.7935655 3.7518534 3.0800237 10 H 3.7925686 4.3167967 3.7571373 2.5457075 * 11 C 4.5597992 5.4290987 1.0952839 * 1.0952813 * 12 H 4.0065011 4.1516608 2.4975645 * 2.4975822 * 13 H 2.6110781 * 3.7934988 3.0800442 3.7519677 14 H 3.7924415 4.3167655 2.5456964 * 3.7571065 15 H 2.4829690 * 2.5089088 * 4.8732979 5.6041810 16 H 3.0618058 2.4824046 * 4.4128417 4.9096035 17 H 0.0000000 1.7644319 * 5.2446970 5.2447649 18 H 1.7644319 * 0.0000000 6.0179485 6.0179481 19 H 5.2446970 6.0179485 0.0000000 1.7746621 * 20 H 5.2447649 6.0179481 1.7746621 * 0.0000000 21 H 4.4604184 5.6432856 1.7726876 * 1.7726604 * H 1 C 4.2015456 2 C 2.7872698 * 3 C 2.1665132 * 4 C 2.7874433 * 5 C 4.2016598 6 C 4.5506424 7 H 4.8694425 8 H 4.7604120 9 H 2.5450448 * 10 H 3.1192091 11 C 1.0964364 * 12 H 3.0638047 13 H 2.5452504 * 14 H 3.1193847 15 H 4.8696279 16 H 4.7604913 17 H 4.4604184 18 H 5.6432856 19 H 1.7726876 * 20 H 1.7726604 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 762.1 SECONDS ( 12.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 745.1 SECONDS ( 12.4 MIN) CPU UTILIZATION: STEP = 56.02%, TOTAL = 102.29% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 6.00081341E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62406E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5944 - H 16 Z, SHELL 78, AO 215 0.5944 - H 8 Z, SHELL 44, AO 150 0.5929 - H 21 Y, SHELL 98, AO 244 0.5747 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5662 - H 9 Y, SHELL 48, AO 155 0.5631 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4814 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4432 - H 19 X, SHELL 90, AO 231 0.4431 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4347 - C 1 XZ, SHELL 6, AO 22 0.4346 - C 5 XZ, SHELL 30, AO 114 0.4329 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 6 XY, SHELL 36, AO 136 0.4328 - C 4 XZ, SHELL 24, AO 91 0.4316 - H 15 X, SHELL 74, AO 207 0.4315 - H 7 X, SHELL 40, AO 142 0.4310 - H 14 X, SHELL 70, AO 201 0.4310 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4098 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4089 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 11 XZ, SHELL 58, AO 184 0.4009 - C 3 Z, SHELL 14, AO 51 0.3808 - C 4 XY, SHELL 24, AO 90 0.3808 - C 2 XY, SHELL 12, AO 44 0.3750 - C 5 XY, SHELL 30, AO 113 0.3750 - C 1 XY, SHELL 6, AO 21 0.3704 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3614 - H 10 Z, SHELL 52, AO 162 0.3614 - H 14 Z, SHELL 70, AO 203 0.3598 - H 19 Z, SHELL 90, AO 233 0.3598 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3523 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2979 - C 5 YZ, SHELL 30, AO 115 0.2979 - C 1 YZ, SHELL 6, AO 23 0.2931 - C 4 YZ, SHELL 24, AO 92 0.2930 - C 2 YZ, SHELL 12, AO 46 0.2576 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1925 - H 15 Y, SHELL 74, AO 208 0.1925 - H 7 Y, SHELL 40, AO 143 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 16 X, SHELL 78, AO 213 0.1478 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1095 - C 5 YY, SHELL 30, AO 111 0.1095 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9845E-01 - C 6 ZZ, SHELL 36, AO 135 0.9836E-01 - C 4 XX, SHELL 24, AO 87 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8641E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8561E-01 - C 5 Z, SHELL 27, AO 101 0.8368E-01 - C 2 Z, SHELL 9, AO 32 0.8368E-01 - C 4 Z, SHELL 21, AO 78 0.7695E-01 - C 6 S, SHELL 33, AO 121 0.7613E-01 - C 5 S, SHELL 27, AO 98 0.7613E-01 - C 1 S, SHELL 3, AO 6 0.7533E-01 - C 4 S, SHELL 21, AO 75 0.7533E-01 - C 2 S, SHELL 9, AO 29 0.7473E-01 - C 11 Z, SHELL 55, AO 171 0.7239E-01 - C 3 S, SHELL 15, AO 52 0.7209E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7200E-01 - C 5 Y, SHELL 27, AO 100 0.7199E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6647E-01 - C 6 Z, SHELL 33, AO 124 0.6592E-01 - C 6 X, SHELL 33, AO 122 0.6592E-01 - C 4 X, SHELL 21, AO 76 0.6592E-01 - C 2 X, SHELL 9, AO 30 0.6533E-01 - C 1 X, SHELL 3, AO 7 0.6533E-01 - C 5 X, SHELL 27, AO 99 0.6306E-01 - C 11 X, SHELL 55, AO 169 0.6160E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3149E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1608E-01 - C 1 X, SHELL 4, AO 11 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1536E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1427E-01 - C 2 X, SHELL 10, AO 34 0.1427E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1296E-01 - C 5 Y, SHELL 28, AO 104 0.1296E-01 - C 1 Y, SHELL 4, AO 12 0.1289E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1184E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1109E-01 - C 4 Y, SHELL 22, AO 81 0.1109E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8034E-02 - H 7 S, SHELL 39, AO 141 0.8033E-02 - H 15 S, SHELL 73, AO 206 0.7701E-02 - H 10 S, SHELL 51, AO 159 0.7701E-02 - H 14 S, SHELL 69, AO 200 0.7631E-02 - H 17 S, SHELL 81, AO 218 0.7122E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6527E-02 - H 16 S, SHELL 77, AO 212 0.6230E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2903E-02 - C 6 X, SHELL 35, AO 130 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2212E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1248E-02 - C 5 Y, SHELL 29, AO 108 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9427E-03 - C 11 Z, SHELL 57, AO 179 0.9195E-03 - C 6 Y, SHELL 35, AO 131 0.6981E-03 - C 5 Z, SHELL 29, AO 109 0.6981E-03 - C 1 Z, SHELL 5, AO 17 0.5845E-03 - C 3 Y, SHELL 17, AO 62 0.5372E-03 - C 4 Z, SHELL 23, AO 86 0.5371E-03 - C 2 Z, SHELL 11, AO 40 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5717E-04 - C 11 S, SHELL 57, AO 176 0.4427E-04 - C 6 S, SHELL 35, AO 129 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3351E-04 - C 3 S, SHELL 17, AO 60 0.3313E-04 - C 1 S, SHELL 5, AO 14 0.3313E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332628490 66555 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.80 , TOTAL = 771.9 SECONDS ( 12.9 MIN) WALL CLOCK TIME: STEP = 9.84 , TOTAL = 754.9 SECONDS ( 12.6 MIN) CPU UTILIZATION: STEP = 99.52%, TOTAL = 102.26% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308984319 -273.308984319 0.070255155 0.000197379 0.000000000 1.000000000 2 1 0 -273.308989057 -0.000004738 0.012620215 0.000058164 0.000000000 1.000000000 3 2 0 -273.308989426 -0.000000368 0.001779813 0.000009264 0.000000000 1.000000000 4 3 0 -273.308989435 -0.000000009 0.000909452 0.000004382 0.000000000 1.000000000 5 4 0 -273.308989436 -0.000000001 0.000087600 0.000001003 0.000000000 1.000000000 6 5 0 -273.308989436 0.000000000 0.000019887 0.000000113 0.000000000 1.000000000 7 6 0 -273.308989436 0.000000000 0.000003583 0.000000038 0.000000000 1.000000000 8 7 0 -273.308989436 0.000000000 0.000001659 0.000000010 0.000000000 1.000000000 9 8 0 -273.308989436 0.000000000 0.000000441 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.16 SECONDS ( 1.80 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089894360 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.30 , TOTAL = 788.2 SECONDS ( 13.1 MIN) WALL CLOCK TIME: STEP = 16.34 , TOTAL = 771.2 SECONDS ( 12.9 MIN) CPU UTILIZATION: STEP = 99.79%, TOTAL = 102.20% Smallest alpha-alpha delta epsilon is: 0.49015002 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089894360 E(1)= 0.0 E(2)= -1.0706744543 E(MP2)= -274.3796638903 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.02 , TOTAL = 814.3 SECONDS ( 13.6 MIN) WALL CLOCK TIME: STEP = 25.18 , TOTAL = 796.4 SECONDS ( 13.3 MIN) CPU UTILIZATION: STEP = 103.34%, TOTAL = 102.24% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.08 , TOTAL = 834.3 SECONDS ( 13.9 MIN) WALL CLOCK TIME: STEP = 18.63 , TOTAL = 815.1 SECONDS ( 13.6 MIN) CPU UTILIZATION: STEP = 107.75%, TOTAL = 102.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 834.5 SECONDS ( 13.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 815.2 SECONDS ( 13.6 MIN) CPU UTILIZATION: STEP = 98.77%, TOTAL = 102.37% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.48 , TOTAL = 855.0 SECONDS ( 14.2 MIN) WALL CLOCK TIME: STEP = 20.08 , TOTAL = 835.3 SECONDS ( 13.9 MIN) CPU UTILIZATION: STEP = 101.98%, TOTAL = 102.36% NSERCH= 8 ENERGY= -274.3796639 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002315 0.0000680 -0.0000618 2 C 6.0 0.0002099 0.0000610 -0.0000623 3 C 6.0 -0.0001805 -0.0000448 0.0000425 4 C 6.0 0.0002124 -0.0000398 -0.0000019 5 C 6.0 -0.0002424 -0.0000640 -0.0000850 6 C 6.0 0.0001945 -0.0000048 -0.0000556 7 H 1.0 0.0000520 0.0000095 -0.0000176 8 H 1.0 0.0000113 -0.0000385 0.0000581 9 H 1.0 -0.0000116 -0.0000229 -0.0000172 10 H 1.0 -0.0000445 -0.0000095 0.0000557 11 C 6.0 0.0000323 0.0000020 0.0000897 12 H 1.0 0.0000013 0.0000099 -0.0000684 13 H 1.0 -0.0000014 0.0000212 -0.0000233 14 H 1.0 -0.0000500 0.0000158 0.0000544 15 H 1.0 0.0000545 -0.0000091 -0.0000172 16 H 1.0 0.0000089 0.0000418 0.0000599 17 H 1.0 -0.0000022 0.0000036 0.0000939 18 H 1.0 -0.0000220 0.0000025 -0.0000016 19 H 1.0 -0.0000005 0.0000004 -0.0000126 20 H 1.0 0.0000034 -0.0000003 -0.0000094 21 H 1.0 0.0000062 -0.0000021 -0.0000203 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 0.0002630 -0.0000122 2 SYM.CRD. 1.4498464 0.0000051 3 SYM.CRD. -1.9092423 -0.0000078 4 SYM.CRD. -0.1241114 -0.0000124 5 SYM.CRD. -0.0019593 0.0000170 6 SYM.CRD. 2.8984692 -0.0000024 7 SYM.CRD. -0.0174038 0.0000057 8 SYM.CRD. 1.2813620 -0.0000043 9 SYM.CRD. 2.0721570 -0.0000058 10 SYM.CRD. -0.0052341 -0.0000040 11 SYM.CRD. -0.0101378 0.0000111 12 SYM.CRD. -0.7791819 0.0000052 13 SYM.CRD. 0.0033910 -0.0000033 14 SYM.CRD. 0.0118302 0.0000074 15 SYM.CRD. 0.5667822 0.0000153 16 SYM.CRD. -0.2639331 -0.0000234 17 SYM.CRD. -0.0074010 -0.0000046 18 SYM.CRD. -0.1914858 -0.0000835 19 SYM.CRD. 0.0002384 0.0000041 20 SYM.CRD. -0.8482342 -0.0000491 21 SYM.CRD. 0.0006234 -0.0000067 22 SYM.CRD. 0.8729405 0.0000294 23 SYM.CRD. 2.3322883 0.0000015 24 SYM.CRD. -0.4490622 0.0000588 25 SYM.CRD. 0.0126946 -0.0000047 26 SYM.CRD. -0.0144591 -0.0000013 27 SYM.CRD. 0.0146226 -0.0000057 28 SYM.CRD. -0.0128321 -0.0000067 29 SYM.CRD. -0.1453118 -0.0000135 30 SYM.CRD. 0.0954763 0.0000082 31 SYM.CRD. -0.0834765 -0.0000155 32 SYM.CRD. 2.2338067 -0.0000286 33 SYM.CRD. 0.0199206 0.0000053 34 SYM.CRD. 0.1088794 0.0000041 35 SYM.CRD. 0.0009081 -0.0000006 36 SYM.CRD. 0.0328075 0.0000343 37 SYM.CRD. 0.0642541 0.0000293 38 SYM.CRD. -0.0531847 0.0000145 39 SYM.CRD. 0.0083382 0.0000143 40 SYM.CRD. 0.0410372 0.0000646 41 SYM.CRD. 0.0057728 0.0000137 42 SYM.CRD. 0.0584829 0.0000578 43 SYM.CRD. 0.0002839 -0.0000052 44 SYM.CRD. -0.0338505 -0.0000322 45 SYM.CRD. 0.0000578 0.0000188 46 SYM.CRD. -0.0048584 -0.0000657 47 SYM.CRD. 0.0000852 0.0000056 48 SYM.CRD. 0.0161123 -0.0000205 49 SYM.CRD. 0.0018645 0.0000123 50 SYM.CRD. 0.0159891 0.0000103 51 SYM.CRD. -0.0001358 -0.0000052 52 SYM.CRD. 0.0219881 0.0000194 53 SYM.CRD. 0.0111567 -0.0000084 54 SYM.CRD. -0.0000905 -0.0000076 55 SYM.CRD. 0.0257231 0.0000499 56 SYM.CRD. 0.0000639 -0.0000053 57 SYM.CRD. 0.0240018 0.0001497 MAXIMUM GRADIENT = 0.0001497 RMS GRADIENT = 0.0000322 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000002486 PREDICTED ENERGY CHANGE WAS -0.0000005111 RATIO= 0.486 GDIIS STEP HAS LENGTH = 0.007266 RADIUS OF STEP TAKEN= 0.00727 CURRENT TRUST RADIUS= 0.06250 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000030 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000173 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00109723 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 855.0 SECONDS ( 14.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 835.3 SECONDS ( 13.9 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.36% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.2151272711 -1.2604135918 1.1769066755 C 6.0 0.1744671065 -1.2552053972 -0.3039475050 C 6.0 -0.3281856588 0.0000021709 -1.0242920153 C 6.0 0.1745409266 1.2552086424 -0.3039388705 C 6.0 -0.2151857266 1.2603961926 1.1768894276 C 6.0 0.2922604536 -0.0000024242 1.8823372757 H 1.0 0.1785764213 -2.1578502315 1.6686223908 H 1.0 -1.3101113230 -1.3041627539 1.2612410518 H 1.0 1.2712367600 -1.2925787796 -0.3905270232 H 1.0 -0.2147899994 -2.1513061912 -0.8042717776 C 6.0 0.0851878056 0.0000098946 -2.4948627252 H 1.0 -1.4286153176 0.0001643507 -0.9714063850 H 1.0 1.2713107543 1.2925553136 -0.3904735942 H 1.0 -0.2147070682 2.1512786061 -0.8043277400 H 1.0 0.1784671737 2.1578425738 1.6686307873 H 1.0 -1.3101737921 1.3041077114 1.2611690900 H 1.0 1.3913706703 0.0000482825 1.8736706614 H 1.0 -0.0192310647 -0.0000080633 2.9335701693 H 1.0 -0.2947549346 0.8874269903 -3.0122794501 H 1.0 -0.2949594520 -0.8873266647 -3.0122711392 H 1.0 1.1781788530 -0.0001338105 -2.5812894796 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8936514 1.5312544 2 STRETCH 1 6 2.8930164 1.5309183 3 STRETCH 1 7 2.0719703 1.0964394 4 STRETCH 1 8 2.0769942 1.0990980 5 STRETCH 2 3 2.8951086 1.5320255 6 STRETCH 2 9 2.0802413 1.1008163 7 STRETCH 2 10 2.0742635 1.0976530 8 STRETCH 3 4 2.8951603 1.5320529 9 STRETCH 3 11 2.8866801 1.5275653 10 STRETCH 3 12 2.0819108 1.1016998 11 STRETCH 4 5 2.8936676 1.5312630 12 STRETCH 4 13 2.0802332 1.1008120 13 STRETCH 4 14 2.0742655 1.0976540 14 STRETCH 5 6 2.8930485 1.5309353 15 STRETCH 5 15 2.0719726 1.0964407 16 STRETCH 5 16 2.0769909 1.0990963 17 STRETCH 6 17 2.0770819 1.0991444 18 STRETCH 6 18 2.0719169 1.0964112 19 STRETCH 11 19 2.0697338 1.0952560 20 STRETCH 11 20 2.0697372 1.0952578 21 STRETCH 11 21 2.0719010 1.0964028 22 BEND 1 2 3 1.9541410 111.9640344 23 BEND 1 2 9 1.9065057 109.2347325 24 BEND 1 2 10 1.9260266 110.3531933 25 BEND 1 6 5 1.9343848 110.8320830 26 BEND 1 6 17 1.9047930 109.1365995 27 BEND 1 6 18 1.9258483 110.3429785 28 BEND 2 1 6 1.9374547 111.0079779 29 BEND 2 1 7 1.9231738 110.1897400 30 BEND 2 1 8 1.9047876 109.1362882 31 BEND 2 3 4 1.9203949 110.0305211 32 BEND 2 3 11 1.9432112 111.3378005 33 BEND 2 3 12 1.8810165 107.7743088 34 BEND 3 2 9 1.8941269 108.5254759 35 BEND 3 2 10 1.9157982 109.7671532 36 BEND 3 4 5 1.9540732 111.9601469 37 BEND 3 4 13 1.8941716 108.5280376 38 BEND 3 4 14 1.9157190 109.7626135 39 BEND 3 11 19 1.9400507 111.1567159 40 BEND 3 11 20 1.9399792 111.1526231 41 BEND 3 11 21 1.9237317 110.2217069 42 BEND 4 3 11 1.9431872 111.3364225 43 BEND 4 3 12 1.8808078 107.7623470 44 BEND 4 5 6 1.9374225 111.0061308 45 BEND 4 5 15 1.9231551 110.1886708 46 BEND 4 5 16 1.9048252 109.1384456 47 BEND 5 4 13 1.9065538 109.2374873 48 BEND 5 4 14 1.9260580 110.3549968 49 BEND 5 6 17 1.9047491 109.1340823 50 BEND 5 6 18 1.9258532 110.3432575 51 BEND 6 1 7 1.9264676 110.3784637 52 BEND 6 1 8 1.9045599 109.1232423 53 BEND 6 5 15 1.9264486 110.3773734 54 BEND 6 5 16 1.9045913 109.1250417 55 BEND 7 1 8 1.8657960 106.9022384 56 BEND 9 2 10 1.8647690 106.8433941 57 BEND 11 3 12 1.8928444 108.4519949 58 BEND 13 4 14 1.8647975 106.8450292 59 BEND 15 5 16 1.8657997 106.9024475 60 BEND 17 6 18 1.8667499 106.9568929 61 BEND 19 11 20 1.8889856 108.2309025 62 BEND 19 11 21 1.8846075 107.9800543 63 BEND 20 11 21 1.8845800 107.9784796 64 TORSION 1 2 3 4 0.9644347 55.2580395 65 TORSION 1 2 3 12 -1.0819474 -61.9910176 66 TORSION 1 6 5 4 -0.9723607 -55.7121625 67 TORSION 1 6 5 16 1.1276586 64.6100799 68 TORSION 2 1 6 5 0.9722726 55.7071190 69 TORSION 2 1 6 17 -1.1258846 -64.5084378 70 TORSION 2 3 4 5 -0.9645032 -55.2619645 71 TORSION 2 3 4 13 1.1412630 65.3895518 72 TORSION 2 3 11 20 1.0139975 58.0977790 73 TORSION 2 3 11 21 -1.0748927 -61.5868151 74 TORSION 3 2 1 6 -0.9786425 -56.0720832 75 TORSION 3 2 1 8 1.1211949 64.2397348 76 TORSION 3 4 5 6 0.9787912 56.0806031 77 TORSION 3 4 5 16 -1.1210893 -64.2336879 78 TORSION 4 3 2 9 -1.1412843 -65.3907725 79 TORSION 4 3 11 19 -1.0138386 -58.0886735 80 TORSION 4 3 11 21 1.0751321 61.6005290 81 TORSION 4 5 6 17 1.1258228 64.5048940 82 TORSION 5 4 3 12 1.0820087 61.9945343 83 TORSION 5 6 1 8 -1.1276998 -64.6124380 84 TORSION 6 1 2 9 1.1198730 64.1639966 85 TORSION 6 5 4 13 -1.1197692 -64.1580496 86 TORSION 7 1 2 9 -1.0197565 -58.4277435 87 TORSION 7 1 2 10 1.0253904 58.7505436 88 TORSION 7 1 6 17 1.0118367 57.9739705 89 TORSION 7 1 6 18 -1.0345926 -59.2777897 90 TORSION 8 1 2 10 -1.0183280 -58.3458983 91 TORSION 8 1 6 18 1.0108990 57.9202451 92 TORSION 9 2 3 11 1.0217125 58.5398153 93 TORSION 10 2 3 11 -1.0104246 -57.8930650 94 TORSION 10 2 3 12 1.0633818 60.9272901 95 TORSION 11 3 4 13 -1.0217478 -58.5418361 96 TORSION 11 3 4 14 1.0104051 57.8919477 97 TORSION 12 3 4 14 -1.0632575 -60.9201656 98 TORSION 12 3 11 19 1.0526067 60.3099189 99 TORSION 12 3 11 20 -1.0527178 -60.3162843 100 TORSION 13 4 5 15 1.0198013 58.4303078 101 TORSION 14 4 5 15 -1.0254274 -58.7526602 102 TORSION 14 4 5 16 1.0183070 58.3446914 103 TORSION 15 5 6 17 -1.0118396 -57.9741360 104 TORSION 15 5 6 18 1.0345664 59.2762866 105 TORSION 16 5 6 18 -1.0109373 -57.9224410 106 PLA.BEND 1 2 3 11 -0.0131332 -0.7524788 107 PLA.BEND 1 6 5 15 0.0295052 1.6905243 108 PLA.BEND 2 1 6 18 -0.0286786 -1.6431653 109 PLA.BEND 2 3 4 14 0.0298976 1.7130086 110 PLA.BEND 2 3 11 19 -0.0207439 -1.1885354 111 PLA.BEND 3 2 1 7 0.0216278 1.2391797 112 PLA.BEND 3 4 5 15 -0.0215452 -1.2344493 113 PLA.BEND 4 3 2 10 -0.0299028 -1.7133067 114 PLA.BEND 4 3 11 20 0.0208921 1.1970277 115 PLA.BEND 4 5 6 18 0.0285995 1.6386290 116 PLA.BEND 5 4 3 11 0.0130571 0.7481171 117 PLA.BEND 5 6 1 7 -0.0295324 -1.6920805 118 PLA.BEND 6 1 2 10 0.0218698 1.2530481 119 PLA.BEND 6 5 4 14 -0.0218495 -1.2518817 120 PLA.BEND 8 1 2 9 0.0737929 4.2280245 121 PLA.BEND 8 1 6 17 -0.0796042 -4.5609863 122 PLA.BEND 9 2 3 12 -0.0436847 -2.5029507 123 PLA.BEND 12 3 4 13 0.0439793 2.5198302 124 PLA.BEND 12 3 11 21 -0.0000145 -0.0008333 125 PLA.BEND 13 4 5 16 -0.0736903 -4.2221431 126 PLA.BEND 16 5 6 17 0.0795892 4.5601259 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5312544 * 2.5390364 * 2.9450127 * 2 C 1.5312544 * 0.0000000 1.5320255 * 2.5104140 * 3 C 2.5390364 * 1.5320255 * 0.0000000 1.5320529 * 4 C 2.9450127 * 2.5104140 * 1.5320529 * 0.0000000 5 C 2.5208098 * 2.9449887 * 2.5390080 * 1.5312630 * 6 C 1.5309183 * 2.5237375 * 2.9721116 * 2.5237306 * 7 H 1.0964394 * 2.1692894 * 3.4878249 3.9420788 8 H 1.0990980 * 2.1578195 * 2.8086804 * 3.3472918 9 H 2.1603613 * 1.1008163 * 2.1518772 * 2.7751504 * 10 H 2.1722702 * 1.0976530 * 2.1655011 * 3.4650043 11 C 3.8936804 2.5265878 * 1.5275653 * 2.5265896 * 12 H 2.7707145 * 2.1427384 * 1.1016998 * 2.1426057 * 13 H 3.3442232 2.7751824 * 2.1519313 * 1.1008120 * 14 H 3.9452419 3.4649632 2.1654681 * 1.0976540 * 15 H 3.4757998 3.9420778 3.4878081 2.1692843 * 16 H 2.7898022 * 3.3472126 2.8086161 * 2.1578535 * 17 H 2.1575634 * 2.7925861 * 3.3697272 2.7925052 * 18 H 2.1709132 * 3.4777234 3.9699025 3.4777265 19 H 4.7083798 3.4851262 2.1773228 * 2.7731950 * 20 H 4.2065161 2.7732135 * 2.1772729 * 3.4851043 21 H 4.2016241 2.7872798 * 2.1664199 * 2.7873822 * C C H H 1 C 2.5208098 * 1.5309183 * 1.0964394 * 1.0990980 * 2 C 2.9449887 * 2.5237375 * 2.1692894 * 2.1578195 * 3 C 2.5390080 * 2.9721116 * 3.4878249 2.8086804 * 4 C 1.5312630 * 2.5237306 * 3.9420788 3.3472918 5 C 0.0000000 1.5309353 * 3.4758105 2.7897921 * 6 C 1.5309353 * 0.0000000 2.1713833 * 2.1573572 * 7 H 3.4758105 2.1713833 * 0.0000000 1.7637837 * 8 H 2.7897921 * 2.1573572 * 1.7637837 * 0.0000000 9 H 3.3442379 2.7919635 * 2.4865031 * 3.0646093 10 H 3.9452139 3.4789476 2.5039939 * 2.4867095 * 11 C 3.8936566 4.3820953 4.6903827 4.2137918 12 H 2.7705181 * 3.3324565 3.7695947 2.5884410 * 13 H 2.1604011 * 2.7919374 * 4.1640417 4.0168204 14 H 2.1723014 * 3.4789647 4.9838485 4.1721170 15 H 1.0964407 * 2.1713854 * 4.3156928 3.7904239 16 H 1.0990963 * 2.1573940 * 3.7904549 2.6082705 * 17 H 2.1575459 * 1.0991444 * 2.4838359 * 3.0617056 18 H 2.1709317 * 1.0964112 * 2.5090842 * 2.4827154 * 19 H 4.2064918 5.0089311 5.6043374 4.9088687 20 H 4.7083058 5.0089283 4.8733182 4.4121641 21 H 4.2017032 4.5506939 4.8699791 4.7599496 H H C H 1 C 2.1603613 * 2.1722702 * 3.8936804 2.7707145 * 2 C 1.1008163 * 1.0976530 * 2.5265878 * 2.1427384 * 3 C 2.1518772 * 2.1655011 * 1.5275653 * 1.1016998 * 4 C 2.7751504 * 3.4650043 2.5265896 * 2.1426057 * 5 C 3.3442379 3.9452139 3.8936566 2.7705181 * 6 C 2.7919635 * 3.4789476 4.3820953 3.3324565 7 H 2.4865031 * 2.5039939 * 4.6903827 3.7695947 8 H 3.0646093 2.4867095 * 4.2137918 2.5884410 * 9 H 0.0000000 1.7654668 * 2.7396581 * 3.0492305 10 H 1.7654668 * 0.0000000 2.7524980 * 2.4759102 * 11 C 2.7396581 * 2.7524980 * 0.0000000 2.1476776 * 12 H 3.0492305 2.4759102 * 2.1476776 * 0.0000000 13 H 2.5851341 * 3.7735801 2.7397107 * 3.0491569 14 H 3.7735148 4.3025848 2.7524176 * 2.4756375 * 15 H 4.1640946 4.9838400 4.6903754 3.7693614 16 H 4.0167849 4.1720255 4.2137252 2.5881827 * 17 H 2.6099632 * 3.7920250 4.5596269 4.0058438 18 H 3.7928444 4.3171506 5.4294371 4.1515305 19 H 3.7521115 3.7570722 1.0952560 * 2.4976063 * 20 H 3.0807048 2.5454533 * 1.0952578 * 2.4975878 * 21 H 2.5452925 * 3.1186049 1.0964028 * 3.0638374 H H H H 1 C 3.3442232 3.9452419 3.4757998 2.7898022 * 2 C 2.7751824 * 3.4649632 3.9420778 3.3472126 3 C 2.1519313 * 2.1654681 * 3.4878081 2.8086161 * 4 C 1.1008120 * 1.0976540 * 2.1692843 * 2.1578535 * 5 C 2.1604011 * 2.1723014 * 1.0964407 * 1.0990963 * 6 C 2.7919374 * 3.4789647 2.1713854 * 2.1573940 * 7 H 4.1640417 4.9838485 4.3156928 3.7904549 8 H 4.0168204 4.1721170 3.7904239 2.6082705 * 9 H 2.5851341 * 3.7735148 4.1640946 4.0167849 10 H 3.7735801 4.3025848 4.9838400 4.1720255 11 C 2.7397107 * 2.7524176 * 4.6903754 4.2137252 12 H 3.0491569 2.4756375 * 3.7693614 2.5881827 * 13 H 0.0000000 1.7654829 * 2.4865518 * 3.0646565 14 H 1.7654829 * 0.0000000 2.5040273 * 2.4867696 * 15 H 2.4865518 * 2.5040273 * 0.0000000 1.7637858 * 16 H 3.0646565 2.4867696 * 1.7637858 * 0.0000000 17 H 2.6098540 * 3.7919590 2.4837980 * 3.0617106 18 H 3.7928202 4.3171896 2.5090786 * 2.4827760 * 19 H 3.0806747 2.5453446 * 4.8732757 4.4121492 20 H 3.7521874 3.7569371 5.6042869 4.9087000 21 H 2.5454652 * 3.1187016 4.8701240 4.7599824 H H H H 1 C 2.1575634 * 2.1709132 * 4.7083798 4.2065161 2 C 2.7925861 * 3.4777234 3.4851262 2.7732135 * 3 C 3.3697272 3.9699025 2.1773228 * 2.1772729 * 4 C 2.7925052 * 3.4777265 2.7731950 * 3.4851043 5 C 2.1575459 * 2.1709317 * 4.2064918 4.7083058 6 C 1.0991444 * 1.0964112 * 5.0089311 5.0089283 7 H 2.4838359 * 2.5090842 * 5.6043374 4.8733182 8 H 3.0617056 2.4827154 * 4.9088687 4.4121641 9 H 2.6099632 * 3.7928444 3.7521115 3.0807048 10 H 3.7920250 4.3171506 3.7570722 2.5454533 * 11 C 4.5596269 5.4294371 1.0952560 * 1.0952578 * 12 H 4.0058438 4.1515305 2.4976063 * 2.4975878 * 13 H 2.6098540 * 3.7928202 3.0806747 3.7521874 14 H 3.7919590 4.3171896 2.5453446 * 3.7569371 15 H 2.4837980 * 2.5090786 * 4.8732757 5.6042869 16 H 3.0617106 2.4827760 * 4.4121492 4.9087000 17 H 0.0000000 1.7644218 * 5.2443273 5.2443847 18 H 1.7644218 * 0.0000000 6.0180214 6.0180054 19 H 5.2443273 6.0180214 0.0000000 1.7747537 * 20 H 5.2443847 6.0180054 1.7747537 * 0.0000000 21 H 4.4600584 5.6433560 1.7728650 * 1.7728488 * H 1 C 4.2016241 2 C 2.7872798 * 3 C 2.1664199 * 4 C 2.7873822 * 5 C 4.2017032 6 C 4.5506939 7 H 4.8699791 8 H 4.7599496 9 H 2.5452925 * 10 H 3.1186049 11 C 1.0964028 * 12 H 3.0638374 13 H 2.5454652 * 14 H 3.1187016 15 H 4.8701240 16 H 4.7599824 17 H 4.4600584 18 H 5.6433560 19 H 1.7728650 * 20 H 1.7728488 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 855.0 SECONDS ( 14.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 835.3 SECONDS ( 13.9 MIN) CPU UTILIZATION: STEP = 109.10%, TOTAL = 102.36% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 6.00058412E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62500E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332579849 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.81 , TOTAL = 864.8 SECONDS ( 14.4 MIN) WALL CLOCK TIME: STEP = 9.86 , TOTAL = 845.2 SECONDS ( 14.1 MIN) CPU UTILIZATION: STEP = 99.50%, TOTAL = 102.32% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308980724 -273.308980724 0.054327227 0.000128470 0.000000000 1.000000000 2 1 0 -273.308982206 -0.000001482 0.011663637 0.000023761 0.000000000 1.000000000 3 2 0 -273.308982279 -0.000000074 0.000828477 0.000004590 0.000000000 1.000000000 4 3 0 -273.308982282 -0.000000002 0.000600949 0.000001872 0.000000000 1.000000000 5 4 0 -273.308982282 0.000000000 0.000108947 0.000000635 0.000000000 1.000000000 6 5 0 -273.308982282 0.000000000 0.000018425 0.000000055 0.000000000 1.000000000 7 6 0 -273.308982282 0.000000000 0.000002828 0.000000029 0.000000000 1.000000000 8 7 0 -273.308982282 0.000000000 0.000001928 0.000000005 0.000000000 1.000000000 9 8 0 -273.308982282 0.000000000 0.000000644 0.000000001 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.55 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089822820 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.60 , TOTAL = 881.4 SECONDS ( 14.7 MIN) WALL CLOCK TIME: STEP = 16.29 , TOTAL = 861.5 SECONDS ( 14.4 MIN) CPU UTILIZATION: STEP = 101.91%, TOTAL = 102.31% Smallest alpha-alpha delta epsilon is: 0.49019691 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089822820 E(1)= 0.0 E(2)= -1.0706822699 E(MP2)= -274.3796645520 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.35 , TOTAL = 907.8 SECONDS ( 15.1 MIN) WALL CLOCK TIME: STEP = 25.32 , TOTAL = 886.8 SECONDS ( 14.8 MIN) CPU UTILIZATION: STEP = 104.08%, TOTAL = 102.37% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.89 , TOTAL = 927.6 SECONDS ( 15.5 MIN) WALL CLOCK TIME: STEP = 17.58 , TOTAL = 904.4 SECONDS ( 15.1 MIN) CPU UTILIZATION: STEP = 113.13%, TOTAL = 102.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 927.8 SECONDS ( 15.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 904.5 SECONDS ( 15.1 MIN) CPU UTILIZATION: STEP = 98.71%, TOTAL = 102.57% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.47 , TOTAL = 948.3 SECONDS ( 15.8 MIN) WALL CLOCK TIME: STEP = 20.10 , TOTAL = 924.6 SECONDS ( 15.4 MIN) CPU UTILIZATION: STEP = 101.85%, TOTAL = 102.56% NSERCH= 9 ENERGY= -274.3796646 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001312 0.0000398 -0.0000278 2 C 6.0 0.0001189 0.0000563 -0.0000232 3 C 6.0 -0.0001675 -0.0000239 0.0000706 4 C 6.0 0.0001319 -0.0000372 -0.0000266 5 C 6.0 -0.0001454 -0.0000501 -0.0000276 6 C 6.0 0.0001324 0.0000001 -0.0000528 7 H 1.0 0.0000073 -0.0000138 -0.0000213 8 H 1.0 0.0000084 -0.0000304 0.0000525 9 H 1.0 -0.0000015 -0.0000138 -0.0000125 10 H 1.0 -0.0000095 -0.0000126 0.0000292 11 C 6.0 0.0000929 0.0000062 -0.0000933 12 H 1.0 0.0000005 0.0000095 -0.0000402 13 H 1.0 -0.0000033 0.0000139 -0.0000144 14 H 1.0 -0.0000125 0.0000108 0.0000262 15 H 1.0 0.0000080 0.0000139 -0.0000232 16 H 1.0 0.0000092 0.0000321 0.0000534 17 H 1.0 -0.0000005 0.0000000 0.0000793 18 H 1.0 -0.0000036 -0.0000009 -0.0000009 19 H 1.0 -0.0000147 -0.0000013 0.0000134 20 H 1.0 -0.0000169 0.0000008 0.0000201 21 H 1.0 -0.0000028 0.0000006 0.0000192 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 0.0002761 -0.0000040 2 SYM.CRD. 1.4500369 -0.0000039 3 SYM.CRD. -1.9090011 -0.0000575 4 SYM.CRD. -0.1240602 -0.0000155 5 SYM.CRD. -0.0020026 -0.0000110 6 SYM.CRD. 2.8981437 0.0000128 7 SYM.CRD. -0.0174013 0.0000014 8 SYM.CRD. 1.2810278 -0.0000064 9 SYM.CRD. 2.0721833 0.0000369 10 SYM.CRD. -0.0052339 -0.0000007 11 SYM.CRD. -0.0101534 -0.0000051 12 SYM.CRD. -0.7790286 0.0000029 13 SYM.CRD. 0.0034015 0.0000009 14 SYM.CRD. 0.0118247 0.0000008 15 SYM.CRD. 0.5671641 0.0000261 16 SYM.CRD. -0.2633148 0.0000067 17 SYM.CRD. -0.0074069 -0.0000034 18 SYM.CRD. -0.1912582 -0.0000590 19 SYM.CRD. 0.0002347 0.0000013 20 SYM.CRD. -0.8487248 -0.0000340 21 SYM.CRD. 0.0006243 -0.0000009 22 SYM.CRD. 0.8734299 0.0000137 23 SYM.CRD. 2.3325472 0.0000367 24 SYM.CRD. -0.4493621 0.0000421 25 SYM.CRD. 0.0126871 -0.0000008 26 SYM.CRD. -0.0144657 -0.0000009 27 SYM.CRD. 0.0146529 -0.0000010 28 SYM.CRD. -0.0128328 0.0000000 29 SYM.CRD. -0.1452057 -0.0000041 30 SYM.CRD. 0.0954083 0.0000030 31 SYM.CRD. -0.0835653 -0.0000228 32 SYM.CRD. 2.2338248 -0.0000404 33 SYM.CRD. 0.0198994 -0.0000023 34 SYM.CRD. 0.1097433 0.0000228 35 SYM.CRD. 0.0009135 0.0000012 36 SYM.CRD. 0.0299228 0.0000098 37 SYM.CRD. 0.0640216 -0.0000403 38 SYM.CRD. -0.0525486 0.0000338 39 SYM.CRD. 0.0082693 -0.0000005 40 SYM.CRD. 0.0406804 0.0000106 41 SYM.CRD. 0.0056967 0.0000007 42 SYM.CRD. 0.0577663 -0.0000172 43 SYM.CRD. 0.0002926 -0.0000040 44 SYM.CRD. -0.0328036 -0.0000165 45 SYM.CRD. 0.0000178 0.0000032 46 SYM.CRD. -0.0038373 -0.0000730 47 SYM.CRD. 0.0000674 0.0000023 48 SYM.CRD. 0.0164104 0.0000123 49 SYM.CRD. 0.0018629 0.0000021 50 SYM.CRD. 0.0157782 0.0000036 51 SYM.CRD. -0.0001306 -0.0000049 52 SYM.CRD. 0.0219495 0.0000233 53 SYM.CRD. 0.0112130 0.0000116 54 SYM.CRD. -0.0000783 -0.0000090 55 SYM.CRD. 0.0252377 0.0000209 56 SYM.CRD. 0.0000670 -0.0000035 57 SYM.CRD. 0.0232907 0.0000997 MAXIMUM GRADIENT = 0.0000997 RMS GRADIENT = 0.0000255 ***** EQUILIBRIUM GEOMETRY LOCATED ***** equatorial COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.2151272711 -1.2604135918 1.1769066755 C 6.0 0.1744671065 -1.2552053972 -0.3039475050 C 6.0 -0.3281856588 0.0000021709 -1.0242920153 C 6.0 0.1745409266 1.2552086424 -0.3039388705 C 6.0 -0.2151857266 1.2603961926 1.1768894276 C 6.0 0.2922604536 -0.0000024242 1.8823372757 H 1.0 0.1785764213 -2.1578502315 1.6686223908 H 1.0 -1.3101113230 -1.3041627539 1.2612410518 H 1.0 1.2712367600 -1.2925787796 -0.3905270232 H 1.0 -0.2147899994 -2.1513061912 -0.8042717776 C 6.0 0.0851878056 0.0000098946 -2.4948627252 H 1.0 -1.4286153176 0.0001643507 -0.9714063850 H 1.0 1.2713107543 1.2925553136 -0.3904735942 H 1.0 -0.2147070682 2.1512786061 -0.8043277400 H 1.0 0.1784671737 2.1578425738 1.6686307873 H 1.0 -1.3101737921 1.3041077114 1.2611690900 H 1.0 1.3913706703 0.0000482825 1.8736706614 H 1.0 -0.0192310647 -0.0000080633 2.9335701693 H 1.0 -0.2947549346 0.8874269903 -3.0122794501 H 1.0 -0.2949594520 -0.8873266647 -3.0122711392 H 1.0 1.1781788530 -0.0001338105 -2.5812894796 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8936514 1.5312544 2 STRETCH 1 6 2.8930164 1.5309183 3 STRETCH 1 7 2.0719703 1.0964394 4 STRETCH 1 8 2.0769942 1.0990980 5 STRETCH 2 3 2.8951086 1.5320255 6 STRETCH 2 9 2.0802413 1.1008163 7 STRETCH 2 10 2.0742635 1.0976530 8 STRETCH 3 4 2.8951603 1.5320529 9 STRETCH 3 11 2.8866801 1.5275653 10 STRETCH 3 12 2.0819108 1.1016998 11 STRETCH 4 5 2.8936676 1.5312630 12 STRETCH 4 13 2.0802332 1.1008120 13 STRETCH 4 14 2.0742655 1.0976540 14 STRETCH 5 6 2.8930485 1.5309353 15 STRETCH 5 15 2.0719726 1.0964407 16 STRETCH 5 16 2.0769909 1.0990963 17 STRETCH 6 17 2.0770819 1.0991444 18 STRETCH 6 18 2.0719169 1.0964112 19 STRETCH 11 19 2.0697338 1.0952560 20 STRETCH 11 20 2.0697372 1.0952578 21 STRETCH 11 21 2.0719010 1.0964028 22 BEND 1 2 3 1.9541410 111.9640344 23 BEND 1 2 9 1.9065057 109.2347325 24 BEND 1 2 10 1.9260266 110.3531933 25 BEND 1 6 5 1.9343848 110.8320830 26 BEND 1 6 17 1.9047930 109.1365995 27 BEND 1 6 18 1.9258483 110.3429785 28 BEND 2 1 6 1.9374547 111.0079779 29 BEND 2 1 7 1.9231738 110.1897400 30 BEND 2 1 8 1.9047876 109.1362882 31 BEND 2 3 4 1.9203949 110.0305211 32 BEND 2 3 11 1.9432112 111.3378005 33 BEND 2 3 12 1.8810165 107.7743088 34 BEND 3 2 9 1.8941269 108.5254759 35 BEND 3 2 10 1.9157982 109.7671532 36 BEND 3 4 5 1.9540732 111.9601469 37 BEND 3 4 13 1.8941716 108.5280376 38 BEND 3 4 14 1.9157190 109.7626135 39 BEND 3 11 19 1.9400507 111.1567159 40 BEND 3 11 20 1.9399792 111.1526231 41 BEND 3 11 21 1.9237317 110.2217069 42 BEND 4 3 11 1.9431872 111.3364225 43 BEND 4 3 12 1.8808078 107.7623470 44 BEND 4 5 6 1.9374225 111.0061308 45 BEND 4 5 15 1.9231551 110.1886708 46 BEND 4 5 16 1.9048252 109.1384456 47 BEND 5 4 13 1.9065538 109.2374873 48 BEND 5 4 14 1.9260580 110.3549968 49 BEND 5 6 17 1.9047491 109.1340823 50 BEND 5 6 18 1.9258532 110.3432575 51 BEND 6 1 7 1.9264676 110.3784637 52 BEND 6 1 8 1.9045599 109.1232423 53 BEND 6 5 15 1.9264486 110.3773734 54 BEND 6 5 16 1.9045913 109.1250417 55 BEND 7 1 8 1.8657960 106.9022384 56 BEND 9 2 10 1.8647690 106.8433941 57 BEND 11 3 12 1.8928444 108.4519949 58 BEND 13 4 14 1.8647975 106.8450292 59 BEND 15 5 16 1.8657997 106.9024475 60 BEND 17 6 18 1.8667499 106.9568929 61 BEND 19 11 20 1.8889856 108.2309025 62 BEND 19 11 21 1.8846075 107.9800543 63 BEND 20 11 21 1.8845800 107.9784796 64 TORSION 1 2 3 4 0.9644347 55.2580395 65 TORSION 1 2 3 12 -1.0819474 -61.9910176 66 TORSION 1 6 5 4 -0.9723607 -55.7121625 67 TORSION 1 6 5 16 1.1276586 64.6100799 68 TORSION 2 1 6 5 0.9722726 55.7071190 69 TORSION 2 1 6 17 -1.1258846 -64.5084378 70 TORSION 2 3 4 5 -0.9645032 -55.2619645 71 TORSION 2 3 4 13 1.1412630 65.3895518 72 TORSION 2 3 11 20 1.0139975 58.0977790 73 TORSION 2 3 11 21 -1.0748927 -61.5868151 74 TORSION 3 2 1 6 -0.9786425 -56.0720832 75 TORSION 3 2 1 8 1.1211949 64.2397348 76 TORSION 3 4 5 6 0.9787912 56.0806031 77 TORSION 3 4 5 16 -1.1210893 -64.2336879 78 TORSION 4 3 2 9 -1.1412843 -65.3907725 79 TORSION 4 3 11 19 -1.0138386 -58.0886735 80 TORSION 4 3 11 21 1.0751321 61.6005290 81 TORSION 4 5 6 17 1.1258228 64.5048940 82 TORSION 5 4 3 12 1.0820087 61.9945343 83 TORSION 5 6 1 8 -1.1276998 -64.6124380 84 TORSION 6 1 2 9 1.1198730 64.1639966 85 TORSION 6 5 4 13 -1.1197692 -64.1580496 86 TORSION 7 1 2 9 -1.0197565 -58.4277435 87 TORSION 7 1 2 10 1.0253904 58.7505436 88 TORSION 7 1 6 17 1.0118367 57.9739705 89 TORSION 7 1 6 18 -1.0345926 -59.2777897 90 TORSION 8 1 2 10 -1.0183280 -58.3458983 91 TORSION 8 1 6 18 1.0108990 57.9202451 92 TORSION 9 2 3 11 1.0217125 58.5398153 93 TORSION 10 2 3 11 -1.0104246 -57.8930650 94 TORSION 10 2 3 12 1.0633818 60.9272901 95 TORSION 11 3 4 13 -1.0217478 -58.5418361 96 TORSION 11 3 4 14 1.0104051 57.8919477 97 TORSION 12 3 4 14 -1.0632575 -60.9201656 98 TORSION 12 3 11 19 1.0526067 60.3099189 99 TORSION 12 3 11 20 -1.0527178 -60.3162843 100 TORSION 13 4 5 15 1.0198013 58.4303078 101 TORSION 14 4 5 15 -1.0254274 -58.7526602 102 TORSION 14 4 5 16 1.0183070 58.3446914 103 TORSION 15 5 6 17 -1.0118396 -57.9741360 104 TORSION 15 5 6 18 1.0345664 59.2762866 105 TORSION 16 5 6 18 -1.0109373 -57.9224410 106 PLA.BEND 1 2 3 11 -0.0131332 -0.7524788 107 PLA.BEND 1 6 5 15 0.0295052 1.6905243 108 PLA.BEND 2 1 6 18 -0.0286786 -1.6431653 109 PLA.BEND 2 3 4 14 0.0298976 1.7130086 110 PLA.BEND 2 3 11 19 -0.0207439 -1.1885354 111 PLA.BEND 3 2 1 7 0.0216278 1.2391797 112 PLA.BEND 3 4 5 15 -0.0215452 -1.2344493 113 PLA.BEND 4 3 2 10 -0.0299028 -1.7133067 114 PLA.BEND 4 3 11 20 0.0208921 1.1970277 115 PLA.BEND 4 5 6 18 0.0285995 1.6386290 116 PLA.BEND 5 4 3 11 0.0130571 0.7481171 117 PLA.BEND 5 6 1 7 -0.0295324 -1.6920805 118 PLA.BEND 6 1 2 10 0.0218698 1.2530481 119 PLA.BEND 6 5 4 14 -0.0218495 -1.2518817 120 PLA.BEND 8 1 2 9 0.0737929 4.2280245 121 PLA.BEND 8 1 6 17 -0.0796042 -4.5609863 122 PLA.BEND 9 2 3 12 -0.0436847 -2.5029507 123 PLA.BEND 12 3 4 13 0.0439793 2.5198302 124 PLA.BEND 12 3 11 21 -0.0000145 -0.0008333 125 PLA.BEND 13 4 5 16 -0.0736903 -4.2221431 126 PLA.BEND 16 5 6 17 0.0795892 4.5601259 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 1.5312544 * 2.5390364 * 2.9450127 * 2 C 1.5312544 * 0.0000000 1.5320255 * 2.5104140 * 3 C 2.5390364 * 1.5320255 * 0.0000000 1.5320529 * 4 C 2.9450127 * 2.5104140 * 1.5320529 * 0.0000000 5 C 2.5208098 * 2.9449887 * 2.5390080 * 1.5312630 * 6 C 1.5309183 * 2.5237375 * 2.9721116 * 2.5237306 * 7 H 1.0964394 * 2.1692894 * 3.4878249 3.9420788 8 H 1.0990980 * 2.1578195 * 2.8086804 * 3.3472918 9 H 2.1603613 * 1.1008163 * 2.1518772 * 2.7751504 * 10 H 2.1722702 * 1.0976530 * 2.1655011 * 3.4650043 11 C 3.8936804 2.5265878 * 1.5275653 * 2.5265896 * 12 H 2.7707145 * 2.1427384 * 1.1016998 * 2.1426057 * 13 H 3.3442232 2.7751824 * 2.1519313 * 1.1008120 * 14 H 3.9452419 3.4649632 2.1654681 * 1.0976540 * 15 H 3.4757998 3.9420778 3.4878081 2.1692843 * 16 H 2.7898022 * 3.3472126 2.8086161 * 2.1578535 * 17 H 2.1575634 * 2.7925861 * 3.3697272 2.7925052 * 18 H 2.1709132 * 3.4777234 3.9699025 3.4777265 19 H 4.7083798 3.4851262 2.1773228 * 2.7731950 * 20 H 4.2065161 2.7732135 * 2.1772729 * 3.4851043 21 H 4.2016241 2.7872798 * 2.1664199 * 2.7873822 * C C H H 1 C 2.5208098 * 1.5309183 * 1.0964394 * 1.0990980 * 2 C 2.9449887 * 2.5237375 * 2.1692894 * 2.1578195 * 3 C 2.5390080 * 2.9721116 * 3.4878249 2.8086804 * 4 C 1.5312630 * 2.5237306 * 3.9420788 3.3472918 5 C 0.0000000 1.5309353 * 3.4758105 2.7897921 * 6 C 1.5309353 * 0.0000000 2.1713833 * 2.1573572 * 7 H 3.4758105 2.1713833 * 0.0000000 1.7637837 * 8 H 2.7897921 * 2.1573572 * 1.7637837 * 0.0000000 9 H 3.3442379 2.7919635 * 2.4865031 * 3.0646093 10 H 3.9452139 3.4789476 2.5039939 * 2.4867095 * 11 C 3.8936566 4.3820953 4.6903827 4.2137918 12 H 2.7705181 * 3.3324565 3.7695947 2.5884410 * 13 H 2.1604011 * 2.7919374 * 4.1640417 4.0168204 14 H 2.1723014 * 3.4789647 4.9838485 4.1721170 15 H 1.0964407 * 2.1713854 * 4.3156928 3.7904239 16 H 1.0990963 * 2.1573940 * 3.7904549 2.6082705 * 17 H 2.1575459 * 1.0991444 * 2.4838359 * 3.0617056 18 H 2.1709317 * 1.0964112 * 2.5090842 * 2.4827154 * 19 H 4.2064918 5.0089311 5.6043374 4.9088687 20 H 4.7083058 5.0089283 4.8733182 4.4121641 21 H 4.2017032 4.5506939 4.8699791 4.7599496 H H C H 1 C 2.1603613 * 2.1722702 * 3.8936804 2.7707145 * 2 C 1.1008163 * 1.0976530 * 2.5265878 * 2.1427384 * 3 C 2.1518772 * 2.1655011 * 1.5275653 * 1.1016998 * 4 C 2.7751504 * 3.4650043 2.5265896 * 2.1426057 * 5 C 3.3442379 3.9452139 3.8936566 2.7705181 * 6 C 2.7919635 * 3.4789476 4.3820953 3.3324565 7 H 2.4865031 * 2.5039939 * 4.6903827 3.7695947 8 H 3.0646093 2.4867095 * 4.2137918 2.5884410 * 9 H 0.0000000 1.7654668 * 2.7396581 * 3.0492305 10 H 1.7654668 * 0.0000000 2.7524980 * 2.4759102 * 11 C 2.7396581 * 2.7524980 * 0.0000000 2.1476776 * 12 H 3.0492305 2.4759102 * 2.1476776 * 0.0000000 13 H 2.5851341 * 3.7735801 2.7397107 * 3.0491569 14 H 3.7735148 4.3025848 2.7524176 * 2.4756375 * 15 H 4.1640946 4.9838400 4.6903754 3.7693614 16 H 4.0167849 4.1720255 4.2137252 2.5881827 * 17 H 2.6099632 * 3.7920250 4.5596269 4.0058438 18 H 3.7928444 4.3171506 5.4294371 4.1515305 19 H 3.7521115 3.7570722 1.0952560 * 2.4976063 * 20 H 3.0807048 2.5454533 * 1.0952578 * 2.4975878 * 21 H 2.5452925 * 3.1186049 1.0964028 * 3.0638374 H H H H 1 C 3.3442232 3.9452419 3.4757998 2.7898022 * 2 C 2.7751824 * 3.4649632 3.9420778 3.3472126 3 C 2.1519313 * 2.1654681 * 3.4878081 2.8086161 * 4 C 1.1008120 * 1.0976540 * 2.1692843 * 2.1578535 * 5 C 2.1604011 * 2.1723014 * 1.0964407 * 1.0990963 * 6 C 2.7919374 * 3.4789647 2.1713854 * 2.1573940 * 7 H 4.1640417 4.9838485 4.3156928 3.7904549 8 H 4.0168204 4.1721170 3.7904239 2.6082705 * 9 H 2.5851341 * 3.7735148 4.1640946 4.0167849 10 H 3.7735801 4.3025848 4.9838400 4.1720255 11 C 2.7397107 * 2.7524176 * 4.6903754 4.2137252 12 H 3.0491569 2.4756375 * 3.7693614 2.5881827 * 13 H 0.0000000 1.7654829 * 2.4865518 * 3.0646565 14 H 1.7654829 * 0.0000000 2.5040273 * 2.4867696 * 15 H 2.4865518 * 2.5040273 * 0.0000000 1.7637858 * 16 H 3.0646565 2.4867696 * 1.7637858 * 0.0000000 17 H 2.6098540 * 3.7919590 2.4837980 * 3.0617106 18 H 3.7928202 4.3171896 2.5090786 * 2.4827760 * 19 H 3.0806747 2.5453446 * 4.8732757 4.4121492 20 H 3.7521874 3.7569371 5.6042869 4.9087000 21 H 2.5454652 * 3.1187016 4.8701240 4.7599824 H H H H 1 C 2.1575634 * 2.1709132 * 4.7083798 4.2065161 2 C 2.7925861 * 3.4777234 3.4851262 2.7732135 * 3 C 3.3697272 3.9699025 2.1773228 * 2.1772729 * 4 C 2.7925052 * 3.4777265 2.7731950 * 3.4851043 5 C 2.1575459 * 2.1709317 * 4.2064918 4.7083058 6 C 1.0991444 * 1.0964112 * 5.0089311 5.0089283 7 H 2.4838359 * 2.5090842 * 5.6043374 4.8733182 8 H 3.0617056 2.4827154 * 4.9088687 4.4121641 9 H 2.6099632 * 3.7928444 3.7521115 3.0807048 10 H 3.7920250 4.3171506 3.7570722 2.5454533 * 11 C 4.5596269 5.4294371 1.0952560 * 1.0952578 * 12 H 4.0058438 4.1515305 2.4976063 * 2.4975878 * 13 H 2.6098540 * 3.7928202 3.0806747 3.7521874 14 H 3.7919590 4.3171896 2.5453446 * 3.7569371 15 H 2.4837980 * 2.5090786 * 4.8732757 5.6042869 16 H 3.0617106 2.4827760 * 4.4121492 4.9087000 17 H 0.0000000 1.7644218 * 5.2443273 5.2443847 18 H 1.7644218 * 0.0000000 6.0180214 6.0180054 19 H 5.2443273 6.0180214 0.0000000 1.7747537 * 20 H 5.2443847 6.0180054 1.7747537 * 0.0000000 21 H 4.4600584 5.6433560 1.7728650 * 1.7728488 * H 1 C 4.2016241 2 C 2.7872798 * 3 C 2.1664199 * 4 C 2.7873822 * 5 C 4.2017032 6 C 4.5506939 7 H 4.8699791 8 H 4.7599496 9 H 2.5452925 * 10 H 3.1186049 11 C 1.0964028 * 12 H 3.0638374 13 H 2.5454652 * 14 H 3.1187016 15 H 4.8701240 16 H 4.7599824 17 H 4.4600584 18 H 5.6433560 19 H 1.7728650 * 20 H 1.7728488 * 21 H 0.0000000 * ... 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0.004832 91 C 4 XZ 0.001246 0.001047 -0.004570 92 C 4 YZ 0.000352 0.000147 0.000144 93 C 5 S 0.004292 0.003883 -0.006923 94 C 5 S 0.006645 0.005790 -0.011168 95 C 5 X 0.011494 0.020600 -0.010279 96 C 5 Y 0.004160 0.003350 0.006350 97 C 5 Z -0.004370 0.005940 -0.003544 98 C 5 S -0.032500 -0.035691 0.036630 99 C 5 X 0.020129 0.040994 -0.029742 100 C 5 Y 0.007727 0.016849 0.013665 101 C 5 Z 0.001568 0.008185 -0.005546 102 C 5 S 0.088790 0.152358 0.021694 103 C 5 X 0.057972 0.066579 0.011194 104 C 5 Y -0.040839 -0.072142 -0.052550 105 C 5 Z -0.039763 -0.043883 -0.005618 106 C 5 S -3.697447 -0.536949 -19.067111 107 C 5 X -0.932950 -0.951494 0.689238 108 C 5 Y 0.182636 -0.627096 1.844598 109 C 5 Z 0.830669 0.750055 4.120300 110 C 5 XX -0.010001 -0.016438 0.007107 111 C 5 YY -0.001465 -0.000599 0.002893 112 C 5 ZZ -0.000962 0.001260 0.001354 113 C 5 XY -0.003956 -0.004369 -0.002451 114 C 5 XZ -0.003427 -0.001481 -0.000427 115 C 5 YZ -0.001727 0.000772 0.005328 116 C 6 S -0.005875 -0.000096 0.003080 117 C 6 S -0.009461 -0.000146 0.004925 118 C 6 X 0.021976 0.000192 0.023668 119 C 6 Y -0.000017 0.007733 -0.002326 120 C 6 Z -0.007136 0.000069 -0.008134 121 C 6 S 0.038063 0.000789 -0.016833 122 C 6 X 0.042794 0.000640 0.056118 123 C 6 Y -0.000026 0.001051 -0.004625 124 C 6 Z -0.014674 0.000190 -0.037728 125 C 6 S -0.069556 -0.003432 0.020895 126 C 6 X 0.065855 -0.000419 0.019288 127 C 6 Y 0.001250 -0.002025 0.014815 128 C 6 Z 0.020736 0.000839 0.103440 129 C 6 S 0.815626 -0.267227 9.062435 130 C 6 X -0.803682 0.011719 -2.998188 131 C 6 Y 0.319618 -0.176729 -1.551371 132 C 6 Z -0.642933 0.034207 -0.122622 133 C 6 XX 0.015246 0.000180 0.002314 134 C 6 YY -0.002618 -0.000018 -0.003297 135 C 6 ZZ -0.001039 0.000175 -0.003924 136 C 6 XY 0.000047 -0.001501 -0.001047 137 C 6 XZ -0.006579 -0.000054 -0.000528 138 C 6 YZ -0.000017 0.002078 0.000554 139 H 7 S -0.003230 -0.002164 0.005826 140 H 7 S -0.001931 0.017380 -0.041725 141 H 7 S 0.014185 -0.183305 0.543781 142 H 7 X -0.003054 0.004442 -0.001810 143 H 7 Y -0.000807 -0.000023 0.001012 144 H 7 Z 0.000063 -0.001014 -0.001215 145 H 8 S -0.007062 0.016492 0.008784 146 H 8 S 0.046619 -0.070526 -0.048802 147 H 8 S -0.219779 0.645204 0.625880 148 H 8 X 0.000348 -0.000088 0.001563 149 H 8 Y -0.001981 0.004725 -0.001028 150 H 8 Z 0.002421 -0.002598 -0.000868 151 H 9 S -0.002523 -0.017999 -0.002433 152 H 9 S 0.007937 0.076399 0.025905 153 H 9 S -0.077510 -0.786995 -0.117323 154 H 9 X -0.001664 0.001072 0.000994 155 H 9 Y -0.001372 -0.005073 -0.000392 156 H 9 Z 0.001006 -0.002363 -0.002898 157 H 10 S -0.001142 0.000567 -0.006639 158 H 10 S 0.003159 -0.010344 0.034176 159 H 10 S -0.038187 0.083367 -0.158822 160 H 10 X 0.001405 0.003784 0.000153 161 H 10 Y -0.000373 -0.000456 -0.000650 162 H 10 Z 0.000753 -0.000124 -0.002542 163 C 11 S 0.001083 0.000007 0.007679 164 C 11 S 0.001831 0.000000 0.011856 165 C 11 X -0.025272 -0.000008 -0.011163 166 C 11 Y 0.000392 -0.007997 -0.007110 167 C 11 Z -0.003741 0.000034 0.005451 168 C 11 S -0.005955 -0.000130 -0.052213 169 C 11 X -0.059862 -0.000009 -0.016890 170 C 11 Y 0.000286 -0.017938 -0.013514 171 C 11 Z -0.013770 0.000134 0.006432 172 C 11 S 0.018774 0.000486 0.049905 173 C 11 X -0.064437 -0.000050 -0.071969 174 C 11 Y 0.005548 0.005409 -0.055439 175 C 11 Z 0.011014 -0.001357 0.013359 176 C 11 S -7.156673 0.144510 26.800774 177 C 11 X 1.997690 -0.010801 -1.396236 178 C 11 Y -0.030176 0.737280 0.863554 179 C 11 Z -2.013495 0.040243 7.576609 180 C 11 XX -0.018520 -0.000129 -0.009617 181 C 11 YY 0.008174 0.000011 0.000153 182 C 11 ZZ 0.008906 -0.000070 -0.012127 183 C 11 XY -0.000211 -0.002901 0.004247 184 C 11 XZ -0.003347 0.000007 0.001685 185 C 11 YZ -0.000094 -0.002270 0.001556 186 H 12 S 0.004318 0.000115 0.003759 187 H 12 S -0.027084 -0.000365 -0.036080 188 H 12 S 0.140245 0.007083 0.880432 189 H 12 X 0.004358 0.000027 0.001617 190 H 12 Y 0.000205 0.001061 -0.002618 191 H 12 Z 0.000293 0.000048 0.001998 192 H 13 S -0.002414 0.018051 -0.004581 193 H 13 S 0.007614 -0.076239 0.029860 194 H 13 S -0.051740 0.784144 -0.402003 195 H 13 X -0.001748 -0.001066 0.000755 196 H 13 Y 0.001399 -0.004989 0.000035 197 H 13 Z 0.000958 0.002344 -0.003388 198 H 14 S -0.000294 -0.000946 -0.009133 199 H 14 S -0.003421 0.012265 0.078200 200 H 14 S 0.046948 -0.100830 -0.640198 201 H 14 X 0.001293 -0.003689 0.001488 202 H 14 Y 0.000285 -0.000410 -0.000507 203 H 14 Z 0.000682 0.000137 -0.001914 204 H 15 S -0.002473 0.001935 0.003976 205 H 15 S -0.007724 -0.016086 -0.018993 206 H 15 S 0.087704 0.170842 0.329139 207 H 15 X -0.002871 -0.004484 -0.002797 208 H 15 Y 0.000771 0.000014 -0.001348 209 H 15 Z -0.000038 0.000976 0.001183 210 H 16 S -0.006786 -0.016374 0.010023 211 H 16 S 0.045498 0.070534 -0.078481 212 H 16 S -0.198082 -0.647136 0.838158 213 H 16 X 0.000359 0.000092 0.001898 214 H 16 Y 0.002052 0.004773 -0.000126 215 H 16 Z 0.002283 0.002615 0.000865 216 H 17 S 0.017881 0.000223 0.012991 217 H 17 S -0.083223 -0.001125 -0.049413 218 H 17 S 0.722900 0.017026 0.598615 219 H 17 X -0.000773 -0.000054 -0.002400 220 H 17 Y 0.000125 -0.000935 -0.001343 221 H 17 Z -0.005294 -0.000045 -0.003744 222 H 18 S -0.000813 0.000146 -0.007031 223 H 18 S 0.011052 -0.000779 0.068355 224 H 18 S -0.034124 0.009944 -0.626141 225 H 18 X -0.004115 -0.000002 -0.001269 226 H 18 Y 0.000028 0.000984 0.000268 227 H 18 Z -0.001006 0.000013 0.002434 228 H 19 S 0.005485 0.002185 -0.000830 229 H 19 S -0.042270 0.012351 0.058475 230 H 19 S 0.235807 -0.051748 -0.419447 231 H 19 X 0.003384 -0.002058 -0.000257 232 H 19 Y 0.001064 0.000963 0.003539 233 H 19 Z -0.003070 -0.000058 0.004418 234 H 20 S 0.005184 -0.002164 0.006851 235 H 20 S -0.041197 -0.011869 0.016131 236 H 20 S 0.244784 0.043858 -0.237110 237 H 20 X 0.003508 0.002084 -0.002448 238 H 20 Y -0.001000 0.000896 -0.004294 239 H 20 Z -0.002922 0.000106 0.003924 240 H 21 S -0.024841 -0.000091 -0.005465 241 H 21 S 0.100116 0.000696 0.073592 242 H 21 S -0.862880 -0.006308 -0.472664 243 H 21 X -0.002754 -0.000026 0.001019 244 H 21 Y -0.000005 -0.003028 0.001076 245 H 21 Z -0.006177 0.000015 0.004626 ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1019.9996666657 TWO ELECTRON ENERGY = 417.7835676697 NUCLEAR REPULSION ENERGY = 328.9071167139 ------------------ TOTAL ENERGY = -273.3089822820 ELECTRON-ELECTRON POTENTIAL ENERGY = 417.7835676697 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1292.9780059327 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 328.9071167139 ------------------ TOTAL POTENTIAL ENERGY = -546.2873215490 TOTAL KINETIC ENERGY = 272.9783392670 VIRIAL RATIO (V/T) = 2.0012112427 --------------------------------------- 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 -0.000014 0.607788 0.964301 0.340563 0.039714 2 0.003931 0.015810 0.040900 0.035792 0.933630 3 1.990211 0.000127 0.000035 0.000289 0.000015 4 0.003930 0.016247 0.040545 0.035363 0.984553 5 -0.000013 0.623164 0.953914 0.335908 0.041872 6 0.000039 0.736622 0.000083 1.251904 0.000006 7 0.000000 0.000041 0.000062 0.000019 0.000002 8 0.000001 0.000035 0.000045 0.000013 0.000000 9 0.000003 0.000003 0.000004 0.000001 0.000043 10 0.000000 0.000002 0.000002 0.000004 0.000059 11 0.001778 -0.000024 -0.000003 -0.000025 -0.000005 12 0.000129 0.000003 0.000000 0.000000 0.000000 13 0.000003 0.000004 0.000003 0.000001 0.000045 14 0.000000 0.000002 0.000002 0.000004 0.000062 15 0.000000 0.000042 0.000061 0.000019 0.000002 16 0.000001 0.000036 0.000045 0.000013 0.000000 17 0.000000 0.000045 0.000000 0.000058 0.000000 18 0.000000 0.000053 0.000000 0.000076 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000001 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.047625 -0.000028 0.249731 0.227768 0.420733 2 0.969772 0.000047 0.393286 0.075018 0.338405 3 0.006899 0.001276 0.109213 0.161895 0.091968 4 0.919195 0.000049 0.391695 0.077004 0.334981 5 0.045131 -0.000028 0.250311 0.223936 0.421700 6 0.011076 0.000002 0.222546 0.395539 0.060204 7 0.000003 0.000000 0.015330 0.016598 0.045125 8 0.000003 0.000000 0.020384 0.015795 0.035299 9 0.000054 0.000001 0.027989 0.002659 0.037577 10 0.000062 0.000001 0.020087 0.003699 0.048421 11 0.000050 1.998351 0.115842 0.545536 -0.001784 12 0.000006 0.000002 0.040955 0.035447 0.000123 13 0.000052 0.000001 0.028004 0.002625 0.037595 14 0.000059 0.000001 0.020117 0.003620 0.048447 15 0.000003 0.000000 0.015337 0.016787 0.045138 16 0.000003 0.000000 0.020379 0.015925 0.035340 17 0.000001 0.000000 0.018163 0.040446 0.000121 18 0.000000 0.000000 0.014357 0.042788 0.000129 19 0.000001 0.000113 0.007650 0.031464 0.000248 20 0.000001 0.000113 0.007641 0.031339 0.000224 21 0.000003 0.000101 0.010983 0.034113 0.000005 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.066596 0.299950 0.212685 0.151205 0.148278 2 0.153983 0.295239 0.107524 0.220111 0.262053 3 0.049883 0.127732 0.298214 0.311522 0.173643 4 0.154019 0.294975 0.107524 0.220237 0.262981 5 0.067471 0.299077 0.212754 0.151137 0.148087 6 0.253023 0.115931 0.295020 0.154899 0.353710 7 0.000666 0.076201 0.046913 0.010348 0.047273 8 0.000172 0.062187 0.038460 0.081366 -0.001036 9 0.023488 0.058244 0.003122 0.110061 0.001360 10 0.024282 0.075914 0.009162 0.023890 0.136833 11 0.771521 0.015600 0.193695 0.059499 0.092444 12 0.001037 0.000279 0.078664 0.158070 0.027528 13 0.023580 0.058116 0.003125 0.110093 0.001365 14 0.024406 0.075774 0.009146 0.023903 0.136715 15 0.000643 0.076345 0.046844 0.010337 0.047260 16 0.000167 0.062359 0.038416 0.081323 -0.001037 17 0.034101 0.000288 0.087118 0.077762 0.008886 18 0.052459 0.000337 0.082861 0.014243 0.113113 19 0.103794 0.002721 0.042378 0.002363 0.000074 20 0.103575 0.002682 0.042385 0.002366 0.000064 21 0.091133 0.000049 0.043990 0.025267 0.040403 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.169830 0.241079 0.297653 0.169003 0.036296 2 0.097697 0.274840 0.119909 0.115778 0.137793 3 0.288451 0.151423 0.134491 0.083832 0.084778 4 0.097584 0.274097 0.120013 0.114873 0.137127 5 0.170430 0.241366 0.297914 0.171025 0.036263 6 0.318129 0.039483 0.154700 0.136099 0.171060 7 0.000418 0.017808 0.196710 0.029929 0.000548 8 0.050506 0.115928 0.013628 0.018481 0.000292 9 0.014360 0.123657 0.005788 0.007321 0.076672 10 0.000841 0.025555 0.083213 0.005815 0.011046 11 0.255268 0.122206 0.137258 0.615994 0.631080 12 0.088168 0.000593 -0.000611 0.000139 0.001899 13 0.014377 0.123839 0.005824 0.007142 0.076513 14 0.000850 0.025337 0.083257 0.005800 0.011104 15 0.000404 0.017828 0.196716 0.029802 0.000571 16 0.050376 0.115564 0.013692 0.018628 0.000302 17 0.114865 0.000219 0.024830 0.000559 0.094104 18 0.099084 0.000098 0.049715 0.000509 0.000482 19 0.054319 0.044444 0.032431 0.233852 0.049001 20 0.054251 0.044320 0.032352 0.233080 0.048961 21 0.059790 0.000315 0.000516 0.002342 0.394108 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.340881 0.078980 0.300756 0.242244 0.170533 2 0.308507 0.127366 0.252642 0.256523 0.027866 3 0.048353 0.351899 0.089805 0.069734 0.252607 4 0.312815 0.127422 0.252805 0.258433 0.027904 5 0.338076 0.078628 0.299312 0.242701 0.169503 6 0.041989 0.398274 0.177458 0.119144 0.364359 7 0.146103 0.020992 0.006124 0.004117 0.007707 8 0.001858 0.001507 0.026305 0.163803 0.109891 9 0.002242 0.003594 0.015460 0.176808 0.008303 10 0.152127 0.057066 0.007759 0.019520 0.000789 11 0.001971 0.328852 0.256105 0.041721 0.142908 12 0.000209 0.006583 0.000319 0.000362 0.179649 13 0.002272 0.003594 0.015580 0.176555 0.008420 14 0.152197 0.057056 0.007748 0.019503 0.000808 15 0.146185 0.021004 0.006113 0.004116 0.007722 16 0.001868 0.001512 0.026545 0.163812 0.109736 17 0.000212 0.011380 0.000667 0.000556 0.259660 18 0.000125 0.222454 0.000930 0.000486 0.006630 19 0.000984 0.050408 0.128430 0.019749 0.016474 20 0.001010 0.050391 0.128261 0.019808 0.016497 21 0.000017 0.001037 0.000878 0.000306 0.112033 26 27 28 2.000000 2.000000 2.000000 1 0.119790 0.234717 0.201555 2 0.133194 0.251449 0.246672 3 0.385855 0.257444 0.309508 4 0.128317 0.251318 0.247614 5 0.121231 0.234639 0.201723 6 0.079911 0.190554 0.213625 7 0.010307 0.043239 0.123332 8 0.103092 0.001003 0.000900 9 0.161361 0.001509 0.000939 10 0.009575 0.037462 0.119571 11 0.061388 0.212423 0.034593 12 0.248627 0.001462 0.001333 13 0.161413 0.001505 0.000969 14 0.009608 0.037880 0.119251 15 0.010269 0.042798 0.123718 16 0.103000 0.001006 0.000885 17 0.089846 0.000418 0.000944 18 0.017654 0.147519 0.001060 19 0.000531 0.025906 0.025729 20 0.000533 0.025808 0.025947 21 0.044498 -0.000059 0.000133 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.10338 1.04641 2 C 1 S 0.89030 0.91078 3 C 1 X 0.19639 0.19308 4 C 1 Y 0.19627 0.19418 5 C 1 Z 0.19389 0.19346 6 C 1 S 0.70758 0.37513 7 C 1 X 0.51289 0.47684 8 C 1 Y 0.51745 0.48298 9 C 1 Z 0.52365 0.49051 10 C 1 S 0.48052 0.20886 11 C 1 X 0.31961 0.33007 12 C 1 Y 0.27808 0.29290 13 C 1 Z 0.21403 0.27032 14 C 1 S 0.18569 0.06117 15 C 1 X -0.01547 0.04368 16 C 1 Y -0.00112 0.05445 17 C 1 Z -0.00330 0.05155 18 C 1 XX 0.01423 0.14857 19 C 1 YY 0.01507 0.15049 20 C 1 ZZ 0.01736 0.15429 21 C 1 XY 0.00842 0.01424 22 C 1 XZ 0.00852 0.01545 23 C 1 YZ 0.01677 0.03087 24 C 2 S 1.10340 1.04646 25 C 2 S 0.89026 0.91078 26 C 2 X 0.19545 0.19216 27 C 2 Y 0.19613 0.19419 28 C 2 Z 0.19517 0.19477 29 C 2 S 0.70823 0.37684 30 C 2 X 0.51108 0.47590 31 C 2 Y 0.51626 0.48390 32 C 2 Z 0.52347 0.49132 33 C 2 S 0.47905 0.20665 34 C 2 X 0.32044 0.33056 35 C 2 Y 0.27557 0.29132 36 C 2 Z 0.22060 0.26431 37 C 2 S 0.03190 0.06166 38 C 2 X -0.01972 0.04404 39 C 2 Y 0.02887 0.05555 40 C 2 Z -0.06064 0.05965 41 C 2 XX 0.01412 0.14858 42 C 2 YY 0.01455 0.15053 43 C 2 ZZ 0.01778 0.15576 44 C 2 XY 0.00812 0.01395 45 C 2 XZ 0.00854 0.01551 46 C 2 YZ 0.01711 0.03162 47 C 3 S 1.10341 1.04642 48 C 3 S 0.89033 0.91069 49 C 3 X 0.19495 0.19272 50 C 3 Y 0.19369 0.19443 51 C 3 Z 0.19260 0.19295 52 C 3 S 0.70677 0.37815 53 C 3 X 0.51059 0.47972 54 C 3 Y 0.52797 0.49520 55 C 3 Z 0.51996 0.49165 56 C 3 S 0.49030 0.19846 57 C 3 X 0.33647 0.31757 58 C 3 Y 0.21021 0.26072 59 C 3 Z 0.24150 0.25500 60 C 3 S -0.24703 0.06456 61 C 3 X 0.00210 0.04508 62 C 3 Y 0.01042 0.05852 63 C 3 Z -0.15091 0.06305 64 C 3 XX 0.01624 0.15022 65 C 3 YY 0.01932 0.15523 66 C 3 ZZ 0.02227 0.16035 67 C 3 XY 0.01039 0.01783 68 C 3 XZ 0.00984 0.01711 69 C 3 YZ 0.01973 0.03382 70 C 4 S 1.10340 1.04646 71 C 4 S 0.89026 0.91078 72 C 4 X 0.19545 0.19216 73 C 4 Y 0.19612 0.19419 74 C 4 Z 0.19517 0.19477 75 C 4 S 0.70825 0.37684 76 C 4 X 0.51108 0.47590 77 C 4 Y 0.51628 0.48389 78 C 4 Z 0.52347 0.49132 79 C 4 S 0.47880 0.20665 80 C 4 X 0.32042 0.33055 81 C 4 Y 0.27507 0.29134 82 C 4 Z 0.22055 0.26431 83 C 4 S 0.02757 0.06166 84 C 4 X -0.01983 0.04404 85 C 4 Y 0.02776 0.05554 86 C 4 Z -0.05644 0.05966 87 C 4 XX 0.01413 0.14859 88 C 4 YY 0.01455 0.15053 89 C 4 ZZ 0.01779 0.15576 90 C 4 XY 0.00812 0.01395 91 C 4 XZ 0.00854 0.01552 92 C 4 YZ 0.01711 0.03162 93 C 5 S 1.10338 1.04641 94 C 5 S 0.89030 0.91078 95 C 5 X 0.19639 0.19308 96 C 5 Y 0.19627 0.19418 97 C 5 Z 0.19389 0.19346 98 C 5 S 0.70761 0.37514 99 C 5 X 0.51287 0.47684 100 C 5 Y 0.51745 0.48297 101 C 5 Z 0.52366 0.49050 102 C 5 S 0.48035 0.20886 103 C 5 X 0.31957 0.33006 104 C 5 Y 0.27792 0.29290 105 C 5 Z 0.21396 0.27033 106 C 5 S 0.18424 0.06116 107 C 5 X -0.01612 0.04368 108 C 5 Y -0.00259 0.05444 109 C 5 Z -0.00227 0.05155 110 C 5 XX 0.01424 0.14857 111 C 5 YY 0.01507 0.15049 112 C 5 ZZ 0.01737 0.15428 113 C 5 XY 0.00841 0.01423 114 C 5 XZ 0.00851 0.01545 115 C 5 YZ 0.01677 0.03087 116 C 6 S 1.10338 1.04641 117 C 6 S 0.89029 0.91078 118 C 6 X 0.19594 0.19273 119 C 6 Y 0.19334 0.19323 120 C 6 Z 0.19730 0.19450 121 C 6 S 0.70716 0.37490 122 C 6 X 0.51262 0.47700 123 C 6 Y 0.52743 0.49202 124 C 6 Z 0.51385 0.48002 125 C 6 S 0.48545 0.20919 126 C 6 X 0.31238 0.32748 127 C 6 Y 0.19159 0.26175 128 C 6 Z 0.31066 0.30532 129 C 6 S 0.08779 0.06107 130 C 6 X -0.02315 0.04349 131 C 6 Y -0.03288 0.05083 132 C 6 Z 0.00192 0.05500 133 C 6 XX 0.01492 0.14982 134 C 6 YY 0.01865 0.15635 135 C 6 ZZ 0.01624 0.15362 136 C 6 XY 0.01008 0.01757 137 C 6 XZ 0.00599 0.01000 138 C 6 YZ 0.01442 0.02391 139 H 7 S 0.26773 0.27269 140 H 7 S 0.52215 0.43075 141 H 7 S 0.05257 0.14523 142 H 7 X 0.00552 0.01464 143 H 7 Y 0.01180 0.02414 144 H 7 Z 0.00615 0.01661 145 H 8 S 0.26719 0.27494 146 H 8 S 0.52438 0.42807 147 H 8 S 0.04566 0.14171 148 H 8 X 0.01561 0.02969 149 H 8 Y 0.00345 0.01293 150 H 8 Z 0.00362 0.01341 151 H 9 S 0.26685 0.27424 152 H 9 S 0.52262 0.42564 153 H 9 S 0.05088 0.13926 154 H 9 X 0.01547 0.02975 155 H 9 Y 0.00345 0.01291 156 H 9 Z 0.00335 0.01324 157 H 10 S 0.26767 0.27233 158 H 10 S 0.52112 0.42864 159 H 10 S 0.06083 0.14292 160 H 10 X 0.00540 0.01453 161 H 10 Y 0.01174 0.02417 162 H 10 Z 0.00600 0.01660 163 C 11 S 1.10336 1.04639 164 C 11 S 0.89024 0.91080 165 C 11 X 0.19765 0.19316 166 C 11 Y 0.19889 0.19422 167 C 11 Z 0.19573 0.19373 168 C 11 S 0.70708 0.37383 169 C 11 X 0.51272 0.47496 170 C 11 Y 0.51304 0.47509 171 C 11 Z 0.51827 0.48664 172 C 11 S 0.48600 0.22266 173 C 11 X 0.32098 0.34316 174 C 11 Y 0.33656 0.34255 175 C 11 Z 0.21812 0.27893 176 C 11 S 0.35452 0.06012 177 C 11 X 0.01359 0.04658 178 C 11 Y 0.01649 0.05701 179 C 11 Z -0.00894 0.04961 180 C 11 XX 0.01082 0.14812 181 C 11 YY 0.00705 0.14201 182 C 11 ZZ 0.01300 0.15145 183 C 11 XY 0.00588 0.00981 184 C 11 XZ 0.00763 0.01418 185 C 11 YZ 0.01553 0.03018 186 H 12 S 0.26867 0.27742 187 H 12 S 0.52367 0.42823 188 H 12 S 0.05701 0.13564 189 H 12 X 0.01545 0.02962 190 H 12 Y 0.00336 0.01405 191 H 12 Z 0.00282 0.01354 192 H 13 S 0.26685 0.27424 193 H 13 S 0.52258 0.42564 194 H 13 S 0.05091 0.13926 195 H 13 X 0.01547 0.02976 196 H 13 Y 0.00345 0.01291 197 H 13 Z 0.00335 0.01324 198 H 14 S 0.26768 0.27233 199 H 14 S 0.52110 0.42865 200 H 14 S 0.06075 0.14291 201 H 14 X 0.00540 0.01453 202 H 14 Y 0.01174 0.02417 203 H 14 Z 0.00600 0.01660 204 H 15 S 0.26773 0.27269 205 H 15 S 0.52215 0.43074 206 H 15 S 0.05271 0.14523 207 H 15 X 0.00552 0.01463 208 H 15 Y 0.01180 0.02414 209 H 15 Z 0.00615 0.01661 210 H 16 S 0.26719 0.27493 211 H 16 S 0.52438 0.42807 212 H 16 S 0.04564 0.14172 213 H 16 X 0.01561 0.02970 214 H 16 Y 0.00345 0.01293 215 H 16 Z 0.00362 0.01341 216 H 17 S 0.26719 0.27497 217 H 17 S 0.52429 0.42844 218 H 17 S 0.05118 0.14192 219 H 17 X 0.01564 0.02983 220 H 17 Y 0.00357 0.01360 221 H 17 Z 0.00339 0.01264 222 H 18 S 0.26783 0.27428 223 H 18 S 0.52091 0.43233 224 H 18 S 0.05500 0.14537 225 H 18 X 0.00492 0.01399 226 H 18 Y 0.00367 0.01381 227 H 18 Z 0.01483 0.02831 228 H 19 S 0.26555 0.26958 229 H 19 S 0.52396 0.42801 230 H 19 S 0.05941 0.15119 231 H 19 X 0.00556 0.01428 232 H 19 Y 0.01203 0.02356 233 H 19 Z 0.00655 0.01642 234 H 20 S 0.26553 0.26958 235 H 20 S 0.52422 0.42797 236 H 20 S 0.05773 0.15119 237 H 20 X 0.00556 0.01428 238 H 20 Y 0.01203 0.02356 239 H 20 Z 0.00654 0.01643 240 H 21 S 0.26515 0.27174 241 H 21 S 0.52702 0.42735 242 H 21 S 0.04596 0.14929 243 H 21 X 0.01600 0.03001 244 H 21 Y 0.00404 0.01241 245 H 21 Z 0.00380 0.01293 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.1659751 2 -0.4221870 6.4827816 3 -0.0658297 -0.1954948 6.0506946 4 0.4396395 -0.5870976 -0.2682066 6.5128413 5 -0.2273800 0.4802815 -0.0717115 -0.4432002 6.1786058 6 -0.1299657 -0.1426289 0.1370668 -0.0995147 -0.1670121 7 0.4176740 -0.0415069 0.0218321 -0.0078538 0.0191442 8 0.5691043 -0.0700942 -0.0376373 0.0031413 -0.0249223 9 -0.0641952 0.5418193 -0.0370882 -0.0562861 0.0135131 10 -0.0002425 0.3789701 -0.0261806 0.0281863 -0.0103233 11 -0.1571868 -0.0547422 -0.1667226 0.0022068 -0.1481949 12 -0.0307062 -0.0864944 0.5919739 -0.0945765 -0.0282353 13 0.0127991 -0.0540228 -0.0458005 0.5485595 -0.0650874 14 -0.0113137 0.0284779 -0.0321632 0.3832173 -0.0054670 15 0.0210277 -0.0088940 0.0236779 -0.0438687 0.4225196 16 -0.0242176 0.0039547 -0.0413655 -0.0623568 0.5678532 17 -0.0481882 -0.0398512 0.0102820 -0.0402658 -0.0510015 18 -0.0680734 0.0262278 -0.0036429 0.0256526 -0.0669052 19 0.0017768 0.0453826 -0.0368055 -0.0407790 0.0125375 20 0.0090907 -0.0440364 -0.0621370 0.0467807 -0.0012386 21 -0.0073896 -0.0451080 0.0863618 -0.0525959 -0.0065436 6 7 8 9 10 6 5.8446238 7 -0.0367557 0.5492277 8 -0.0712437 -0.0334628 0.5288265 9 -0.0282795 -0.0070489 0.0048784 0.5217324 10 0.0139326 -0.0049767 -0.0070906 -0.0341102 0.5498450 11 0.0709144 0.0005157 -0.0028551 0.0005383 -0.0099874 12 0.0086934 -0.0002568 0.0010393 0.0046829 -0.0073458 13 -0.0325282 -0.0001463 -0.0001196 0.0014473 -0.0003404 14 0.0160569 0.0001091 -0.0001367 -0.0003292 -0.0002953 15 -0.0401082 -0.0002555 -0.0002671 -0.0001532 0.0001077 16 -0.0770961 -0.0002534 0.0011693 -0.0001165 -0.0001390 17 0.5377934 -0.0067492 0.0050646 0.0011626 -0.0002464 18 0.4557885 -0.0033111 -0.0054679 -0.0000670 -0.0001558 19 -0.0025988 0.0000107 -0.0000168 -0.0005762 -0.0001572 20 -0.0005023 -0.0000214 0.0000104 -0.0003055 0.0039919 21 -0.0012475 -0.0000021 -0.0000039 0.0014045 -0.0006844 11 12 13 14 15 11 5.8657614 12 -0.0100134 0.5343233 13 0.0061740 0.0047773 0.5216109 14 -0.0051703 -0.0071271 -0.0340473 0.5503736 15 -0.0007293 -0.0002699 -0.0071108 -0.0049463 0.5488617 16 -0.0011871 0.0011029 0.0048447 -0.0070554 -0.0336254 17 -0.0037879 -0.0001208 0.0012928 -0.0002530 -0.0066212 18 0.0022624 -0.0000939 -0.0000448 -0.0001606 -0.0032720 19 0.3993515 -0.0076969 -0.0005119 0.0036454 -0.0000249 20 0.4313633 -0.0075336 -0.0005621 -0.0001430 0.0000121 21 0.4157302 0.0048528 0.0014297 -0.0006128 0.0000016 16 17 18 19 20 16 0.5286209 17 0.0051471 0.5335954 18 -0.0053571 -0.0320185 0.5457990 19 -0.0000088 0.0000114 -0.0000007 0.5543050 20 -0.0000128 0.0000084 -0.0000011 -0.0220957 0.5521088 21 -0.0000067 -0.0000040 0.0000049 -0.0326816 -0.0331688 21 21 0.5322239 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.380212 -0.380212 6.190273 -0.190273 2 C 6.195737 -0.195737 6.196034 -0.196034 3 C 5.831103 0.168897 6.179442 -0.179442 4 C 6.193624 -0.193624 6.196041 -0.196041 5 C 6.377232 -0.377232 6.190229 -0.190229 6 C 6.255389 -0.255389 6.186979 -0.186979 7 H 0.865913 0.134087 0.904056 0.095944 8 H 0.859916 0.140084 0.900756 0.099244 9 H 0.862623 0.137377 0.895041 0.104959 10 H 0.872758 0.127242 0.899184 0.100816 11 C 6.634241 -0.634241 6.245177 -0.245177 12 H 0.870975 0.129025 0.898495 0.101505 13 H 0.862613 0.137387 0.895042 0.104958 14 H 0.872659 0.127341 0.899183 0.100817 15 H 0.866062 0.133938 0.904054 0.095946 16 H 0.859894 0.140106 0.900758 0.099242 17 H 0.865250 0.134750 0.901388 0.098612 18 H 0.867163 0.132837 0.908089 0.091911 19 H 0.873067 0.126933 0.903041 0.096959 20 H 0.871608 0.128392 0.903011 0.096989 21 H 0.861961 0.138039 0.903726 0.096274 ------------------------------- 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 1.531 0.786 1 3 2.539 -0.052 1 4 2.945 0.063 1 6 1.531 0.779 1 7 1.096 1.003 1 8 1.099 1.147 1 9 2.160 -0.060 1 17 2.158 -0.054 2 3 1.532 0.904 2 5 2.945 0.060 2 8 2.158 -0.083 2 9 1.101 1.119 2 10 1.098 0.966 2 11 2.527 -0.081 2 12 2.143 -0.059 2 13 2.775 -0.055 3 4 1.532 0.906 3 5 2.539 -0.051 3 11 1.528 0.746 3 12 1.102 1.089 4 5 1.531 0.785 4 9 2.775 -0.057 4 11 2.527 -0.081 4 12 2.143 -0.066 4 13 1.101 1.124 4 14 1.098 0.968 4 16 2.158 -0.078 5 6 1.531 0.779 5 13 2.160 -0.061 5 15 1.096 1.005 5 16 1.099 1.147 5 17 2.158 -0.057 6 8 2.157 -0.069 6 16 2.157 -0.073 6 17 1.099 1.117 6 18 1.096 1.019 11 19 1.095 1.011 11 20 1.095 1.035 11 21 1.096 1.016 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.502 3.502 0.000 2 C 3.416 3.416 0.000 3 C 3.423 3.423 0.000 4 C 3.418 3.418 0.000 5 C 3.503 3.503 0.000 6 C 3.436 3.436 0.000 7 H 0.938 0.938 0.000 8 H 0.950 0.950 0.000 9 H 0.962 0.962 0.000 10 H 0.949 0.949 0.000 11 C 3.598 3.598 0.000 12 H 0.965 0.965 0.000 13 H 0.962 0.962 0.000 14 H 0.948 0.948 0.000 15 H 0.939 0.939 0.000 16 H 0.950 0.950 0.000 17 H 0.954 0.954 0.000 18 H 0.942 0.942 0.000 19 H 0.940 0.940 0.000 20 H 0.940 0.940 0.000 21 H 0.944 0.944 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000005 0.000000 -0.000019 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.075738 0.000011 0.079234 0.109610 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 948.3 SECONDS ( 15.8 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 924.7 SECONDS ( 15.4 MIN) CPU UTILIZATION: STEP = 104.97%, TOTAL = 102.56% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 948.3 SECONDS ( 15.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 924.7 SECONDS ( 15.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.56% ----------------------------------------------- MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION ----------------------------------------------- MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9846 1.9821 1.9811 1.9787 1.9757 1.9743 1.9728 1.9678 1.9671 1.9670 1.9659 1.9659 1.9647 1.9641 1.9617 1.9596 1.9571 1.9559 1.9528 1.9516 1.9500 0.0269 0.0265 0.0253 0.0252 0.0238 0.0225 0.0220 0.0202 0.0193 0.0188 0.0182 0.0179 0.0177 0.0175 0.0174 0.0164 0.0158 0.0155 0.0148 0.0147 0.0137 0.0124 0.0118 0.0110 0.0109 0.0108 0.0106 0.0106 0.0091 0.0088 0.0084 0.0079 0.0079 0.0076 0.0074 0.0072 0.0071 0.0064 0.0061 0.0057 0.0056 0.0045 0.0041 0.0039 0.0036 0.0035 0.0034 0.0034 0.0032 0.0029 0.0028 0.0026 0.0025 0.0023 0.0022 0.0021 0.0021 0.0020 0.0019 0.0018 0.0017 0.0017 0.0016 0.0016 0.0016 0.0015 0.0014 0.0014 0.0013 0.0013 0.0013 0.0013 0.0013 0.0012 0.0012 0.0012 0.0012 0.0012 0.0012 0.0011 0.0011 0.0011 0.0011 0.0010 0.0010 0.0009 0.0009 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008 0.0007 0.0007 0.0007 0.0007 0.0006 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0001-0.0001 THERE ARE 55.3003 ELECTRONS IN PRINCIPAL NATURAL ORBITALS. THERE ARE 0.6997 ELECTRONS IN SECONDARY NATURAL ORBITALS. MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ------------------------------ properties for the MP2 density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1019.4701974228 TWO ELECTRON ENERGY = 416.1834161568 NUCLEAR REPULSION ENERGY = 328.9071167139 ------------------ TOTAL ENERGY = -274.3796645520 ELECTRON-ELECTRON POTENTIAL ENERGY = 416.1834161568 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1293.5764491243 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 328.9071167139 ------------------ TOTAL POTENTIAL ENERGY = -548.4859162535 TOTAL KINETIC ENERGY = 274.1062517016 VIRIAL RATIO (V/T) = 2.0009974703 --------------------------------------- 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 -0.000014 0.607788 0.964301 0.340563 0.039714 2 0.003931 0.015810 0.040900 0.035792 0.933630 3 1.990211 0.000127 0.000035 0.000289 0.000015 4 0.003930 0.016247 0.040545 0.035363 0.984553 5 -0.000013 0.623164 0.953914 0.335908 0.041872 6 0.000039 0.736622 0.000083 1.251904 0.000006 7 0.000000 0.000041 0.000062 0.000019 0.000002 8 0.000001 0.000035 0.000045 0.000013 0.000000 9 0.000003 0.000003 0.000004 0.000001 0.000043 10 0.000000 0.000002 0.000002 0.000004 0.000059 11 0.001778 -0.000024 -0.000003 -0.000025 -0.000005 12 0.000129 0.000003 0.000000 0.000000 0.000000 13 0.000003 0.000004 0.000003 0.000001 0.000045 14 0.000000 0.000002 0.000002 0.000004 0.000062 15 0.000000 0.000042 0.000061 0.000019 0.000002 16 0.000001 0.000036 0.000045 0.000013 0.000000 17 0.000000 0.000045 0.000000 0.000058 0.000000 18 0.000000 0.000053 0.000000 0.000076 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000001 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.047625 -0.000028 0.249731 0.227768 0.420733 2 0.969772 0.000047 0.393286 0.075018 0.338405 3 0.006899 0.001276 0.109213 0.161895 0.091968 4 0.919195 0.000049 0.391695 0.077004 0.334981 5 0.045131 -0.000028 0.250311 0.223936 0.421700 6 0.011076 0.000002 0.222546 0.395539 0.060204 7 0.000003 0.000000 0.015330 0.016598 0.045125 8 0.000003 0.000000 0.020384 0.015795 0.035299 9 0.000054 0.000001 0.027989 0.002659 0.037577 10 0.000062 0.000001 0.020087 0.003699 0.048421 11 0.000050 1.998351 0.115842 0.545536 -0.001784 12 0.000006 0.000002 0.040955 0.035447 0.000123 13 0.000052 0.000001 0.028004 0.002625 0.037595 14 0.000059 0.000001 0.020117 0.003620 0.048447 15 0.000003 0.000000 0.015337 0.016787 0.045138 16 0.000003 0.000000 0.020379 0.015925 0.035340 17 0.000001 0.000000 0.018163 0.040446 0.000121 18 0.000000 0.000000 0.014357 0.042788 0.000129 19 0.000001 0.000113 0.007650 0.031464 0.000248 20 0.000001 0.000113 0.007641 0.031339 0.000224 21 0.000003 0.000101 0.010983 0.034113 0.000005 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.066596 0.299950 0.212685 0.151205 0.148278 2 0.153983 0.295239 0.107524 0.220111 0.262053 3 0.049883 0.127732 0.298214 0.311522 0.173643 4 0.154019 0.294975 0.107524 0.220237 0.262981 5 0.067471 0.299077 0.212754 0.151137 0.148087 6 0.253023 0.115931 0.295020 0.154899 0.353710 7 0.000666 0.076201 0.046913 0.010348 0.047273 8 0.000172 0.062187 0.038460 0.081366 -0.001036 9 0.023488 0.058244 0.003122 0.110061 0.001360 10 0.024282 0.075914 0.009162 0.023890 0.136833 11 0.771521 0.015600 0.193695 0.059499 0.092444 12 0.001037 0.000279 0.078664 0.158070 0.027528 13 0.023580 0.058116 0.003125 0.110093 0.001365 14 0.024406 0.075774 0.009146 0.023903 0.136715 15 0.000643 0.076345 0.046844 0.010337 0.047260 16 0.000167 0.062359 0.038416 0.081323 -0.001037 17 0.034101 0.000288 0.087118 0.077762 0.008886 18 0.052459 0.000337 0.082861 0.014243 0.113113 19 0.103794 0.002721 0.042378 0.002363 0.000074 20 0.103575 0.002682 0.042385 0.002366 0.000064 21 0.091133 0.000049 0.043990 0.025267 0.040403 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.169830 0.241079 0.297653 0.169003 0.036296 2 0.097697 0.274840 0.119909 0.115778 0.137793 3 0.288451 0.151423 0.134491 0.083832 0.084778 4 0.097584 0.274097 0.120013 0.114873 0.137127 5 0.170430 0.241366 0.297914 0.171025 0.036263 6 0.318129 0.039483 0.154700 0.136099 0.171060 7 0.000418 0.017808 0.196710 0.029929 0.000548 8 0.050506 0.115928 0.013628 0.018481 0.000292 9 0.014360 0.123657 0.005788 0.007321 0.076672 10 0.000841 0.025555 0.083213 0.005815 0.011046 11 0.255268 0.122206 0.137258 0.615994 0.631080 12 0.088168 0.000593 -0.000611 0.000139 0.001899 13 0.014377 0.123839 0.005824 0.007142 0.076513 14 0.000850 0.025337 0.083257 0.005800 0.011104 15 0.000404 0.017828 0.196716 0.029802 0.000571 16 0.050376 0.115564 0.013692 0.018628 0.000302 17 0.114865 0.000219 0.024830 0.000559 0.094104 18 0.099084 0.000098 0.049715 0.000509 0.000482 19 0.054319 0.044444 0.032431 0.233852 0.049001 20 0.054251 0.044320 0.032352 0.233080 0.048961 21 0.059790 0.000315 0.000516 0.002342 0.394108 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.340881 0.078980 0.300756 0.242244 0.170533 2 0.308507 0.127366 0.252642 0.256523 0.027866 3 0.048353 0.351899 0.089805 0.069734 0.252607 4 0.312815 0.127422 0.252805 0.258433 0.027904 5 0.338076 0.078628 0.299312 0.242701 0.169503 6 0.041989 0.398274 0.177458 0.119144 0.364359 7 0.146103 0.020992 0.006124 0.004117 0.007707 8 0.001858 0.001507 0.026305 0.163803 0.109891 9 0.002242 0.003594 0.015460 0.176808 0.008303 10 0.152127 0.057066 0.007759 0.019520 0.000789 11 0.001971 0.328852 0.256105 0.041721 0.142908 12 0.000209 0.006583 0.000319 0.000362 0.179649 13 0.002272 0.003594 0.015580 0.176555 0.008420 14 0.152197 0.057056 0.007748 0.019503 0.000808 15 0.146185 0.021004 0.006113 0.004116 0.007722 16 0.001868 0.001512 0.026545 0.163812 0.109736 17 0.000212 0.011380 0.000667 0.000556 0.259660 18 0.000125 0.222454 0.000930 0.000486 0.006630 19 0.000984 0.050408 0.128430 0.019749 0.016474 20 0.001010 0.050391 0.128261 0.019808 0.016497 21 0.000017 0.001037 0.000878 0.000306 0.112033 26 27 28 2.000000 2.000000 2.000000 1 0.119790 0.234717 0.201555 2 0.133194 0.251449 0.246672 3 0.385855 0.257444 0.309508 4 0.128317 0.251318 0.247614 5 0.121231 0.234639 0.201723 6 0.079911 0.190554 0.213625 7 0.010307 0.043239 0.123332 8 0.103092 0.001003 0.000900 9 0.161361 0.001509 0.000939 10 0.009575 0.037462 0.119571 11 0.061388 0.212423 0.034593 12 0.248627 0.001462 0.001333 13 0.161413 0.001505 0.000969 14 0.009608 0.037880 0.119251 15 0.010269 0.042798 0.123718 16 0.103000 0.001006 0.000885 17 0.089846 0.000418 0.000944 18 0.017654 0.147519 0.001060 19 0.000531 0.025906 0.025729 20 0.000533 0.025808 0.025947 21 0.044498 -0.000059 0.000133 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.10321 1.04650 2 C 1 S 0.88975 0.91074 3 C 1 X 0.20663 0.20244 4 C 1 Y 0.20436 0.20115 5 C 1 Z 0.20041 0.19857 6 C 1 S 0.72669 0.38363 7 C 1 X 0.51280 0.47264 8 C 1 Y 0.50929 0.47377 9 C 1 Z 0.50741 0.47720 10 C 1 S 0.47463 0.20781 11 C 1 X 0.32123 0.32972 12 C 1 Y 0.28233 0.29388 13 C 1 Z 0.22524 0.27394 14 C 1 S 0.14768 0.06210 15 C 1 X -0.00789 0.04560 16 C 1 Y 0.00273 0.05641 17 C 1 Z -0.00227 0.05316 18 C 1 XX 0.01304 0.14878 19 C 1 YY 0.01278 0.14978 20 C 1 ZZ 0.01348 0.15222 21 C 1 XY 0.01149 0.01757 22 C 1 XZ 0.01216 0.01950 23 C 1 YZ 0.01924 0.03401 24 C 2 S 1.10323 1.04656 25 C 2 S 0.88971 0.91074 26 C 2 X 0.20556 0.20139 27 C 2 Y 0.20396 0.20088 28 C 2 Z 0.20165 0.19988 29 C 2 S 0.72792 0.38575 30 C 2 X 0.51077 0.47134 31 C 2 Y 0.50735 0.47403 32 C 2 Z 0.50769 0.47815 33 C 2 S 0.47304 0.20574 34 C 2 X 0.32011 0.33036 35 C 2 Y 0.27718 0.29228 36 C 2 Z 0.22975 0.26738 37 C 2 S 0.03150 0.06280 38 C 2 X -0.01059 0.04612 39 C 2 Y 0.03218 0.05770 40 C 2 Z -0.04470 0.06117 41 C 2 XX 0.01295 0.14896 42 C 2 YY 0.01230 0.14998 43 C 2 ZZ 0.01384 0.15370 44 C 2 XY 0.01127 0.01736 45 C 2 XZ 0.01219 0.01962 46 C 2 YZ 0.01950 0.03482 47 C 3 S 1.10325 1.04654 48 C 3 S 0.88977 0.91065 49 C 3 X 0.20504 0.20198 50 C 3 Y 0.20047 0.19971 51 C 3 Z 0.19923 0.19826 52 C 3 S 0.72563 0.38701 53 C 3 X 0.50949 0.47473 54 C 3 Y 0.50975 0.48167 55 C 3 Z 0.50408 0.47871 56 C 3 S 0.48414 0.19771 57 C 3 X 0.33762 0.31702 58 C 3 Y 0.22155 0.26462 59 C 3 Z 0.24874 0.25809 60 C 3 S -0.27912 0.06556 61 C 3 X 0.01275 0.04659 62 C 3 Y 0.01320 0.05964 63 C 3 Z -0.13049 0.06407 64 C 3 XX 0.01502 0.15080 65 C 3 YY 0.01590 0.15382 66 C 3 ZZ 0.01834 0.15842 67 C 3 XY 0.01377 0.02183 68 C 3 XZ 0.01352 0.02140 69 C 3 YZ 0.02173 0.03718 70 C 4 S 1.10323 1.04656 71 C 4 S 0.88971 0.91074 72 C 4 X 0.20557 0.20139 73 C 4 Y 0.20395 0.20088 74 C 4 Z 0.20165 0.19988 75 C 4 S 0.72795 0.38575 76 C 4 X 0.51077 0.47135 77 C 4 Y 0.50737 0.47402 78 C 4 Z 0.50769 0.47814 79 C 4 S 0.47278 0.20574 80 C 4 X 0.32009 0.33034 81 C 4 Y 0.27667 0.29231 82 C 4 Z 0.22964 0.26739 83 C 4 S 0.02599 0.06280 84 C 4 X -0.01053 0.04612 85 C 4 Y 0.03088 0.05768 86 C 4 Z -0.04027 0.06118 87 C 4 XX 0.01295 0.14896 88 C 4 YY 0.01230 0.14998 89 C 4 ZZ 0.01385 0.15370 90 C 4 XY 0.01126 0.01736 91 C 4 XZ 0.01219 0.01962 92 C 4 YZ 0.01950 0.03482 93 C 5 S 1.10321 1.04650 94 C 5 S 0.88975 0.91074 95 C 5 X 0.20663 0.20243 96 C 5 Y 0.20435 0.20115 97 C 5 Z 0.20041 0.19857 98 C 5 S 0.72671 0.38363 99 C 5 X 0.51279 0.47264 100 C 5 Y 0.50930 0.47376 101 C 5 Z 0.50742 0.47719 102 C 5 S 0.47444 0.20781 103 C 5 X 0.32120 0.32970 104 C 5 Y 0.28216 0.29388 105 C 5 Z 0.22512 0.27395 106 C 5 S 0.14656 0.06210 107 C 5 X -0.00854 0.04560 108 C 5 Y 0.00130 0.05639 109 C 5 Z -0.00129 0.05316 110 C 5 XX 0.01305 0.14878 111 C 5 YY 0.01279 0.14978 112 C 5 ZZ 0.01349 0.15222 113 C 5 XY 0.01148 0.01757 114 C 5 XZ 0.01216 0.01950 115 C 5 YZ 0.01924 0.03401 116 C 6 S 1.10321 1.04650 117 C 6 S 0.88975 0.91074 118 C 6 X 0.20598 0.20186 119 C 6 Y 0.19941 0.19775 120 C 6 Z 0.20613 0.20239 121 C 6 S 0.72622 0.38329 122 C 6 X 0.51171 0.47234 123 C 6 Y 0.50805 0.47733 124 C 6 Z 0.50993 0.47313 125 C 6 S 0.47925 0.20811 126 C 6 X 0.31419 0.32735 127 C 6 Y 0.20356 0.26635 128 C 6 Z 0.31142 0.30491 129 C 6 S 0.08817 0.06206 130 C 6 X -0.01492 0.04538 131 C 6 Y -0.02702 0.05213 132 C 6 Z 0.01257 0.05723 133 C 6 XX 0.01360 0.14987 134 C 6 YY 0.01483 0.15429 135 C 6 ZZ 0.01480 0.15344 136 C 6 XY 0.01334 0.02143 137 C 6 XZ 0.00939 0.01354 138 C 6 YZ 0.01619 0.02673 139 H 7 S 0.26433 0.26639 140 H 7 S 0.49567 0.41803 141 H 7 S 0.06171 0.14616 142 H 7 X 0.00688 0.01712 143 H 7 Y 0.01163 0.02700 144 H 7 Z 0.00739 0.01944 145 H 8 S 0.26376 0.26826 146 H 8 S 0.49611 0.41477 147 H 8 S 0.05842 0.14278 148 H 8 X 0.01450 0.03250 149 H 8 Y 0.00531 0.01542 150 H 8 Z 0.00549 0.01596 151 H 9 S 0.26319 0.26721 152 H 9 S 0.49339 0.41205 153 H 9 S 0.06456 0.14059 154 H 9 X 0.01437 0.03262 155 H 9 Y 0.00534 0.01543 156 H 9 Z 0.00527 0.01581 157 H 10 S 0.26409 0.26576 158 H 10 S 0.49397 0.41574 159 H 10 S 0.07162 0.14403 160 H 10 X 0.00679 0.01703 161 H 10 Y 0.01161 0.02709 162 H 10 Z 0.00726 0.01941 163 C 11 S 1.10317 1.04645 164 C 11 S 0.88971 0.91076 165 C 11 X 0.20775 0.20233 166 C 11 Y 0.20919 0.20367 167 C 11 Z 0.20144 0.19809 168 C 11 S 0.72612 0.38204 169 C 11 X 0.51321 0.47108 170 C 11 Y 0.51503 0.47174 171 C 11 Z 0.50262 0.47270 172 C 11 S 0.48233 0.22130 173 C 11 X 0.32267 0.34288 174 C 11 Y 0.33737 0.34136 175 C 11 Z 0.22845 0.28171 176 C 11 S 0.35567 0.06144 177 C 11 X 0.01441 0.04920 178 C 11 Y 0.02032 0.06016 179 C 11 Z -0.00966 0.05192 180 C 11 XX 0.00956 0.14809 181 C 11 YY 0.00631 0.14223 182 C 11 ZZ 0.00907 0.14904 183 C 11 XY 0.00893 0.01281 184 C 11 XZ 0.01110 0.01786 185 C 11 YZ 0.01820 0.03305 186 H 12 S 0.26462 0.26991 187 H 12 S 0.49317 0.41429 188 H 12 S 0.07093 0.13714 189 H 12 X 0.01430 0.03263 190 H 12 Y 0.00526 0.01673 191 H 12 Z 0.00478 0.01622 192 H 13 S 0.26319 0.26721 193 H 13 S 0.49334 0.41205 194 H 13 S 0.06458 0.14059 195 H 13 X 0.01437 0.03262 196 H 13 Y 0.00534 0.01543 197 H 13 Z 0.00527 0.01581 198 H 14 S 0.26409 0.26576 199 H 14 S 0.49395 0.41574 200 H 14 S 0.07151 0.14403 201 H 14 X 0.00679 0.01703 202 H 14 Y 0.01160 0.02709 203 H 14 Z 0.00727 0.01941 204 H 15 S 0.26433 0.26639 205 H 15 S 0.49567 0.41803 206 H 15 S 0.06187 0.14616 207 H 15 X 0.00688 0.01712 208 H 15 Y 0.01163 0.02700 209 H 15 Z 0.00739 0.01944 210 H 16 S 0.26376 0.26825 211 H 16 S 0.49611 0.41477 212 H 16 S 0.05843 0.14278 213 H 16 X 0.01450 0.03250 214 H 16 Y 0.00532 0.01542 215 H 16 Z 0.00549 0.01596 216 H 17 S 0.26377 0.26831 217 H 17 S 0.49615 0.41515 218 H 17 S 0.06276 0.14302 219 H 17 X 0.01451 0.03264 220 H 17 Y 0.00547 0.01614 221 H 17 Z 0.00526 0.01509 222 H 18 S 0.26442 0.26790 223 H 18 S 0.49480 0.41943 224 H 18 S 0.06426 0.14621 225 H 18 X 0.00641 0.01644 226 H 18 Y 0.00553 0.01643 227 H 18 Z 0.01392 0.03116 228 H 19 S 0.26274 0.26393 229 H 19 S 0.49828 0.41575 230 H 19 S 0.06768 0.15195 231 H 19 X 0.00695 0.01667 232 H 19 Y 0.01186 0.02603 233 H 19 Z 0.00772 0.01913 234 H 20 S 0.26272 0.26393 235 H 20 S 0.49853 0.41570 236 H 20 S 0.06596 0.15195 237 H 20 X 0.00695 0.01668 238 H 20 Y 0.01186 0.02603 239 H 20 Z 0.00772 0.01913 240 H 21 S 0.26232 0.26583 241 H 21 S 0.50010 0.41477 242 H 21 S 0.05689 0.15008 243 H 21 X 0.01485 0.03256 244 H 21 Y 0.00583 0.01479 245 H 21 Z 0.00561 0.01533 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.6318695 2 -0.6287938 7.2368676 3 -0.0689488 -0.6807576 7.6860076 4 0.4693968 -0.6468680 -0.7410756 7.2620569 5 -0.2324043 0.4988268 -0.0752222 -0.6420837 6.6268054 6 -0.2561426 -0.1720280 0.1290685 -0.1413968 -0.2759612 7 0.3837308 -0.0407442 0.0171108 -0.0072535 0.0241702 8 0.4786919 -0.0598733 -0.0228088 0.0004191 -0.0198544 9 -0.0568104 0.4579250 -0.0307595 -0.0377567 0.0057302 10 0.0090394 0.3327902 -0.0427846 0.0408161 -0.0106012 11 -0.2100212 0.0199900 -0.5803525 0.0634026 -0.1971835 12 -0.0278376 -0.0558979 0.4571033 -0.0654353 -0.0245928 13 0.0051370 -0.0345276 -0.0400110 0.4639442 -0.0570083 14 -0.0117756 0.0412827 -0.0499153 0.3376976 0.0032906 15 0.0261417 -0.0083549 0.0196347 -0.0440386 0.3885696 16 -0.0187907 0.0012581 -0.0269550 -0.0519160 0.4779782 17 -0.0521283 -0.0231210 0.0045423 -0.0224392 -0.0552511 18 -0.0562946 0.0281782 -0.0043560 0.0276631 -0.0552494 19 0.0002126 0.0434167 -0.0519017 -0.0276973 0.0121027 20 0.0085080 -0.0322065 -0.0759952 0.0447400 -0.0030653 21 -0.0063585 -0.0289970 0.0317322 -0.0369935 -0.0052755 6 7 8 9 10 6 6.2477777 7 -0.0395165 0.5678064 8 -0.0537508 -0.0338734 0.5525354 9 -0.0142336 -0.0070710 0.0059837 0.5486454 10 0.0158349 -0.0046860 -0.0071504 -0.0346700 0.5745221 11 0.1000929 -0.0013196 -0.0000226 -0.0014972 -0.0135222 12 0.0099881 -0.0001994 0.0017421 0.0060294 -0.0077012 13 -0.0189201 -0.0001252 -0.0000689 0.0018281 -0.0003355 14 0.0183807 0.0001289 -0.0001142 -0.0003194 -0.0003691 15 -0.0425344 -0.0003615 -0.0002344 -0.0001321 0.0001269 16 -0.0601644 -0.0002205 0.0018352 -0.0000652 -0.0001173 17 0.4727703 -0.0067302 0.0060874 0.0017316 -0.0002041 18 0.3925607 -0.0032528 -0.0059414 -0.0000590 -0.0002843 19 -0.0024496 0.0000187 -0.0000064 -0.0004506 0.0000064 20 0.0000680 -0.0000173 0.0000065 -0.0004762 0.0052298 21 0.0003134 0.0000056 -0.0000019 0.0025370 -0.0005975 11 12 13 14 15 11 6.3247590 12 -0.0020898 0.5701852 13 0.0039766 0.0061387 0.5485620 14 -0.0082206 -0.0074497 -0.0345814 0.5750707 15 -0.0027026 -0.0002181 -0.0071234 -0.0046384 0.5675001 16 0.0015532 0.0018026 0.0059410 -0.0071147 -0.0340365 17 -0.0010996 -0.0001178 0.0018504 -0.0002176 -0.0066230 18 0.0013138 -0.0000817 -0.0000348 -0.0002899 -0.0032177 19 0.3772740 -0.0074259 -0.0006993 0.0048513 -0.0000214 20 0.4091574 -0.0072871 -0.0004343 0.0000226 0.0000202 21 0.3994794 0.0064030 0.0025817 -0.0005165 0.0000093 16 17 18 19 20 16 0.5522903 17 0.0061730 0.5552571 18 -0.0058277 -0.0325399 0.5670654 19 -0.0000143 0.0000121 -0.0000013 0.5629170 20 -0.0000017 0.0000082 -0.0000018 -0.0229830 0.5608338 21 -0.0000049 -0.0000304 0.0000033 -0.0319327 -0.0323884 21 21 0.5456423 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.386421 -0.386421 6.211113 -0.211113 2 C 6.248365 -0.248365 6.216698 -0.216698 3 C 5.853356 0.146644 6.196016 -0.196016 4 C 6.245182 -0.245182 6.216707 -0.216707 5 C 6.383721 -0.383721 6.211063 -0.211063 6 C 6.309757 -0.309757 6.208160 -0.208160 7 H 0.847600 0.152400 0.894134 0.105866 8 H 0.843600 0.156400 0.889694 0.110306 9 H 0.846109 0.153891 0.883722 0.116278 10 H 0.855342 0.144658 0.889055 0.110945 11 C 6.682967 -0.682967 6.271923 -0.271923 12 H 0.853058 0.146942 0.886923 0.113077 13 H 0.846090 0.153910 0.883724 0.116276 14 H 0.855203 0.144797 0.889054 0.110946 15 H 0.847766 0.152234 0.894132 0.105868 16 H 0.843603 0.156397 0.889697 0.110303 17 H 0.847930 0.152070 0.890354 0.109646 18 H 0.849352 0.150648 0.897569 0.102431 19 H 0.855228 0.144772 0.893460 0.106540 20 H 0.853738 0.146262 0.893434 0.106566 21 H 0.845611 0.154389 0.893366 0.106634 ------------------------------- 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 1.531 0.755 1 6 1.531 0.749 1 7 1.096 0.954 1 8 1.099 1.055 1 9 2.160 -0.050 1 17 2.158 -0.055 2 3 1.532 0.850 2 8 2.158 -0.076 2 9 1.101 1.026 2 10 1.098 0.918 2 11 2.527 -0.059 3 4 1.532 0.853 3 11 1.528 0.667 3 12 1.102 0.969 3 20 2.177 -0.059 4 5 1.531 0.754 4 11 2.527 -0.061 4 13 1.101 1.030 4 14 1.098 0.919 4 16 2.158 -0.072 5 6 1.531 0.750 5 13 2.160 -0.051 5 15 1.096 0.956 5 16 1.099 1.055 5 17 2.158 -0.059 6 8 2.157 -0.056 6 16 2.157 -0.060 6 17 1.099 1.040 6 18 1.096 0.957 11 19 1.095 0.967 11 20 1.095 0.992 11 21 1.096 0.981 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.607 3.314 0.294 2 C 3.581 3.294 0.287 3 C 3.427 3.114 0.312 4 C 3.582 3.295 0.287 5 C 3.611 3.317 0.294 6 C 3.607 3.314 0.293 7 H 0.945 0.894 0.051 8 H 0.955 0.904 0.051 9 H 0.965 0.914 0.052 10 H 0.954 0.902 0.052 11 C 3.733 3.454 0.280 12 H 0.966 0.913 0.053 13 H 0.965 0.914 0.052 14 H 0.953 0.901 0.052 15 H 0.945 0.894 0.051 16 H 0.955 0.904 0.051 17 H 0.959 0.907 0.051 18 H 0.947 0.896 0.051 19 H 0.950 0.900 0.050 20 H 0.950 0.900 0.050 21 H 0.952 0.902 0.049 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000005 0.000000 -0.000019 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.081667 0.000010 0.085018 0.117888 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.09 , TOTAL = 948.4 SECONDS ( 15.8 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 924.8 SECONDS ( 15.4 MIN) CPU UTILIZATION: STEP = 98.31%, TOTAL = 102.56% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 948.4 SECONDS ( 15.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 924.8 SECONDS ( 15.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.56% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -274.3796645520 -1.312291450E-04 3.982670793E-05-2.775100754E-05 1.189365428E-04 5.627596731E-05 -2.315051602E-05-1.674572362E-04-2.393016143E-05 7.056712828E-05 1.319321513E-04 -3.721440993E-05-2.662316165E-05-1.453827095E-04-5.014730432E-05-2.761979421E-05 1.324080192E-04 9.896885900E-08-5.277715282E-05 7.251936290E-06-1.379851901E-05 -2.134030492E-05 8.379502182E-06-3.041891537E-05 5.249090643E-05-1.536281723E-06 -1.379113919E-05-1.254416558E-05-9.454543541E-06-1.256255490E-05 2.923288127E-05 9.288521354E-05 6.233521397E-06-9.331258551E-05 4.730283163E-07 9.526619123E-06 -4.019964576E-05-3.335027117E-06 1.386575795E-05-1.440675358E-05-1.248695473E-05 1.076975306E-05 2.615625331E-05 7.979064558E-06 1.388232914E-05-2.321329621E-05 9.202621233E-06 3.211492578E-05 5.336447774E-05-4.770969246E-07-3.525784331E-09 7.934182600E-05-3.647764206E-06-8.646912578E-07-8.515085665E-07-1.474274143E-05 -1.250014890E-06 1.338861551E-05-1.693392266E-05 8.071143160E-07 2.006340584E-05 -2.764656194E-06 5.795724324E-07 1.918439636E-05 -8.166704474E-02 9.774747630E-06 8.501832229E-02 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 948.4 SECONDS ( 15.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 924.8 SECONDS ( 15.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.56% ********************************************************* THE HESSIAN WILL NOW BE COMPUTED AT THE STATIONARY POINT. ********************************************************* --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=NUMERIC NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= F DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 0 NUMBER OF AUTOGENERATED H-BONDS 0 NUMBER OF BONDS 21 NUMBER OF ANGLES KEPT 42 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 42 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 21 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 0 TOTAL NUMBER OF PRIMITIVES 126 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 1 6 3 1 1 7 4 1 1 8 5 1 2 3 6 1 2 9 7 1 2 10 8 1 3 4 9 1 3 11 10 1 3 12 11 1 4 5 12 1 4 13 13 1 4 14 14 1 5 6 15 1 5 15 16 1 5 16 17 1 6 17 18 1 6 18 19 1 11 19 20 1 11 20 21 1 11 21 22 2 1 2 3 23 2 1 2 9 24 2 1 2 10 25 2 1 6 5 26 2 1 6 17 27 2 1 6 18 28 2 2 1 6 29 2 2 1 7 30 2 2 1 8 31 2 2 3 4 32 2 2 3 11 33 2 2 3 12 34 2 3 2 9 35 2 3 2 10 36 2 3 4 5 37 2 3 4 13 38 2 3 4 14 39 2 3 11 19 40 2 3 11 20 41 2 3 11 21 42 2 4 3 11 43 2 4 3 12 44 2 4 5 6 45 2 4 5 15 46 2 4 5 16 47 2 5 4 13 48 2 5 4 14 49 2 5 6 17 50 2 5 6 18 51 2 6 1 7 52 2 6 1 8 53 2 6 5 15 54 2 6 5 16 55 2 7 1 8 56 2 9 2 10 57 2 11 3 12 58 2 13 4 14 59 2 15 5 16 60 2 17 6 18 61 2 19 11 20 62 2 19 11 21 63 2 20 11 21 64 3 1 2 3 4 65 3 1 2 3 12 66 3 1 6 5 4 67 3 1 6 5 16 68 3 2 1 6 5 69 3 2 1 6 17 70 3 2 3 4 5 71 3 2 3 4 13 72 3 2 3 11 20 73 3 2 3 11 21 74 3 3 2 1 6 75 3 3 2 1 8 76 3 3 4 5 6 77 3 3 4 5 16 78 3 4 3 2 9 79 3 4 3 11 19 80 3 4 3 11 21 81 3 4 5 6 17 82 3 5 4 3 12 83 3 5 6 1 8 84 3 6 1 2 9 85 3 6 5 4 13 86 3 7 1 2 9 87 3 7 1 2 10 88 3 7 1 6 17 89 3 7 1 6 18 90 3 8 1 2 10 91 3 8 1 6 18 92 3 9 2 3 11 93 3 10 2 3 11 94 3 10 2 3 12 95 3 11 3 4 13 96 3 11 3 4 14 97 3 12 3 4 14 98 3 12 3 11 19 99 3 12 3 11 20 100 3 13 4 5 15 101 3 14 4 5 15 102 3 14 4 5 16 103 3 15 5 6 17 104 3 15 5 6 18 105 3 16 5 6 18 106 4 1 2 3 11 107 4 1 6 5 15 108 4 2 1 6 18 109 4 2 3 4 14 110 4 2 3 11 19 111 4 3 2 1 7 112 4 3 4 5 15 113 4 4 3 2 10 114 4 4 3 11 20 115 4 4 5 6 18 116 4 5 4 3 11 117 4 5 6 1 7 118 4 6 1 2 10 119 4 6 5 4 14 120 4 8 1 2 9 121 4 8 1 6 17 122 4 9 2 3 12 123 4 12 3 4 13 124 4 12 3 11 21 125 4 13 4 5 16 126 4 16 5 6 17 INDEP./SYM. INTERNAL COORDINATES -------------------------------- CRD 1= 0.1435 ( 1) 0.2248 ( 5) -0.2247 ( 8) -0.1435 ( 11) 0.4346 ( 32) -0.1413 ( 33) -0.1950 ( 39) 0.1949 ( 40) -0.4345 ( 42) 0.1417 ( 43) 0.1096 ( 71) 0.1090 ( 78) -0.1433 ( 92) -0.1794 ( 93) -0.1427 ( 95) -0.1795 ( 96) -0.1996 ( 106) -0.1997 ( 116) -0.1246 ( 124) CRD 2= 0.1555 ( 1) -0.1004 ( 2) 0.2238 ( 5) 0.2239 ( 8) 0.3009 ( 9) 0.1551 ( 11) -0.1003 ( 14) -0.1003 ( 25) 0.1684 ( 28) -0.1246 ( 30) -0.1506 ( 31) 0.1633 ( 32) 0.3067 ( 41) 0.1633 ( 42) 0.1684 ( 44) -0.1251 ( 46) -0.1172 ( 51) -0.1171 ( 53) -0.2002 ( 57) 0.1541 ( 92) 0.1336 ( 93) -0.1540 ( 95) -0.1336 ( 96) 0.2248 ( 106) -0.2249 ( 116) CRD 3= -0.1917 ( 1) -0.4848 ( 9) -0.1924 ( 11) -0.2323 ( 22) 0.1699 ( 23) 0.1188 ( 28) -0.1323 ( 30) 0.1955 ( 31) -0.2322 ( 36) -0.1879 ( 39) -0.1878 ( 40) 0.1188 ( 44) -0.1331 ( 46) 0.1692 ( 47) 0.1567 ( 61) 0.1143 ( 62) 0.1142 ( 63) 0.1662 ( 64) -0.1663 ( 70) 0.1398 ( 106) -0.1399 ( 116) CRD 4= -0.1283 ( 1) 0.1585 ( 5) 0.1564 ( 8) -0.1273 ( 11) 0.1039 ( 22) -0.1512 ( 24) 0.3892 ( 25) -0.1644 ( 26) -0.2262 ( 28) -0.1404 ( 31) -0.1383 ( 34) 0.1325 ( 35) 0.1018 ( 36) -0.1379 ( 37) 0.1323 ( 38) -0.2249 ( 44) -0.1496 ( 48) -0.1653 ( 49) 0.1532 ( 52) 0.1535 ( 54) -0.1289 ( 57) 0.1236 ( 60) 0.1212 ( 64) -0.1206 ( 70) -0.1101 ( 71) 0.1377 ( 75) -0.1376 ( 77) 0.1116 ( 78) 0.1071 ( 111) -0.1066 ( 112) CRD 5= 0.2749 ( 2) -0.1025 ( 3) -0.2248 ( 5) 0.2258 ( 8) -0.2756 ( 14) 0.1031 ( 15) -0.2461 ( 22) 0.1946 ( 24) 0.1882 ( 27) 0.1750 ( 28) -0.1303 ( 29) 0.1120 ( 34) 0.2471 ( 36) -0.1138 ( 37) -0.1267 ( 39) 0.1259 ( 40) -0.1770 ( 44) 0.1311 ( 45) -0.1958 ( 48) -0.1892 ( 50) 0.1504 ( 66) 0.1163 ( 67) 0.1499 ( 68) 0.1113 ( 69) 0.1111 ( 81) 0.1159 ( 83) CRD 6= 0.2834 ( 2) 0.3903 ( 5) 0.1519 ( 7) 0.3910 ( 8) 0.1243 ( 9) 0.1513 ( 13) 0.2831 ( 14) -0.1419 ( 22) 0.2137 ( 31) 0.1098 ( 34) 0.1354 ( 35) -0.1416 ( 36) 0.1093 ( 37) 0.1354 ( 38) 0.1208 ( 51) 0.1201 ( 53) 0.1014 ( 74) -0.1003 ( 76) 0.1487 ( 84) -0.1475 ( 85) 0.1018 ( 120) -0.1024 ( 125) CRD 7= 0.2221 ( 26) 0.1123 ( 28) 0.1392 ( 33) -0.1219 ( 34) 0.1199 ( 35) 0.1225 ( 37) -0.1203 ( 38) -0.1624 ( 39) 0.1624 ( 40) -0.1396 ( 43) -0.1121 ( 44) -0.2219 ( 49) -0.1719 ( 52) 0.1720 ( 54) -0.1515 ( 64) -0.1510 ( 70) 0.1500 ( 72) 0.1025 ( 73) 0.2562 ( 74) 0.1399 ( 75) 0.2569 ( 76) 0.1403 ( 77) 0.1497 ( 79) 0.1022 ( 80) 0.1096 ( 84) 0.1102 ( 85) -0.1304 ( 106) 0.1395 ( 110) 0.1479 ( 111) 0.1480 ( 112) 0.1393 ( 114) -0.1303 ( 116) CRD 8= 0.1864 ( 1) 0.1084 ( 5) 0.1089 ( 8) 0.1838 ( 11) 0.1022 ( 18) -0.1047 ( 21) 0.1372 ( 23) 0.1170 ( 29) -0.1532 ( 30) -0.1037 ( 34) -0.1014 ( 37) 0.2275 ( 39) 0.2282 ( 40) -0.5145 ( 41) 0.1161 ( 45) -0.1543 ( 46) 0.1363 ( 47) -0.1449 ( 51) -0.1445 ( 53) -0.1599 ( 61) 0.1098 ( 62) 0.1095 ( 63) 0.1503 ( 66) -0.1510 ( 68) -0.1177 ( 69) 0.1172 ( 81) CRD 9= 0.2420 ( 1) 0.4310 ( 2) 0.1208 ( 3) -0.1131 ( 5) -0.1125 ( 8) -0.1068 ( 9) 0.2430 ( 11) 0.4316 ( 14) 0.1209 ( 15) 0.1796 ( 18) 0.1002 ( 22) -0.1281 ( 35) 0.1000 ( 36) -0.1281 ( 38) -0.1394 ( 39) -0.1380 ( 40) 0.1866 ( 41) 0.1087 ( 61) 0.1019 ( 66) -0.1021 ( 68) CRD 10= 0.3593 ( 1) 0.1815 ( 2) 0.1005 ( 3) 0.1642 ( 5) -0.1644 ( 8) -0.3590 ( 11) -0.1797 ( 14) 0.1284 ( 27) -0.1071 ( 28) 0.1327 ( 29) 0.3312 ( 39) -0.3320 ( 40) 0.1065 ( 44) -0.1330 ( 45) -0.1284 ( 50) -0.1302 ( 62) 0.1296 ( 63) -0.1059 ( 108) -0.1060 ( 115) CRD 11= 0.2844 ( 1) -0.2195 ( 5) 0.2171 ( 8) -0.2900 ( 11) -0.1217 ( 19) 0.1216 ( 20) 0.1001 ( 23) -0.1121 ( 28) 0.1691 ( 29) -0.1345 ( 34) -0.1314 ( 35) 0.1341 ( 37) 0.1317 ( 38) -0.3340 ( 39) 0.3351 ( 40) 0.1116 ( 44) -0.1704 ( 45) -0.1003 ( 47) 0.1492 ( 62) -0.1512 ( 63) CRD 12= -0.3720 ( 1) 0.1836 ( 2) -0.1123 ( 7) 0.1164 ( 9) -0.3708 ( 11) -0.1136 ( 13) 0.1865 ( 14) -0.1120 ( 23) -0.1643 ( 25) -0.1089 ( 29) -0.1679 ( 30) -0.1018 ( 31) 0.1344 ( 39) 0.1285 ( 40) -0.1551 ( 41) -0.1063 ( 45) -0.1702 ( 46) -0.1099 ( 47) 0.1341 ( 52) 0.1378 ( 54) -0.1298 ( 61) 0.1150 ( 107) -0.1202 ( 111) 0.1200 ( 112) -0.1148 ( 117) CRD 13= -0.1287 ( 1) 0.3644 ( 2) 0.1255 ( 11) -0.3609 ( 14) 0.1292 ( 22) -0.1312 ( 24) 0.1582 ( 26) 0.1397 ( 27) -0.1439 ( 28) -0.1025 ( 30) -0.1281 ( 36) 0.1447 ( 44) 0.1013 ( 46) 0.1308 ( 48) -0.1576 ( 49) -0.1385 ( 50) 0.1413 ( 51) 0.1847 ( 52) -0.1404 ( 53) -0.1843 ( 54) 0.1032 ( 64) 0.1031 ( 70) -0.1385 ( 89) -0.1377 ( 104) -0.1266 ( 108) -0.1266 ( 115) 0.1358 ( 121) 0.1356 ( 126) CRD 14= -0.1349 ( 5) 0.1473 ( 8) -0.1139 ( 23) 0.1194 ( 24) 0.2314 ( 26) -0.1382 ( 27) -0.1131 ( 29) 0.1739 ( 30) -0.1609 ( 33) -0.1730 ( 35) 0.1658 ( 38) 0.1717 ( 39) -0.1775 ( 40) 0.1681 ( 43) 0.1123 ( 45) -0.1690 ( 46) 0.1011 ( 47) -0.1120 ( 48) -0.2297 ( 49) 0.1385 ( 50) 0.1548 ( 51) -0.1663 ( 52) -0.1570 ( 53) 0.1648 ( 54) -0.1039 ( 65) -0.1247 ( 67) 0.1014 ( 69) -0.1592 ( 72) -0.1362 ( 73) -0.1621 ( 79) -0.1383 ( 80) -0.1253 ( 83) -0.1484 ( 110) -0.1496 ( 114) 0.1103 ( 118) 0.1137 ( 119) CRD 15= 0.2154 ( 5) 0.2068 ( 8) -0.3935 ( 9) -0.1186 ( 21) -0.2073 ( 23) 0.1031 ( 24) -0.1522 ( 31) 0.1104 ( 33) 0.1592 ( 34) -0.1048 ( 35) 0.1633 ( 37) -0.1142 ( 38) -0.2505 ( 41) -0.2140 ( 47) 0.1084 ( 48) -0.2489 ( 57) 0.1860 ( 62) 0.1803 ( 63) -0.1659 ( 65) 0.1717 ( 82) 0.1302 ( 92) 0.1146 ( 93) -0.1308 ( 95) -0.1143 ( 96) CRD 16= -0.1199 ( 5) 0.1863 ( 6) -0.1640 ( 7) -0.1167 ( 8) -0.2234 ( 10) 0.1895 ( 12) -0.1655 ( 13) -0.1277 ( 17) -0.1678 ( 21) 0.1626 ( 30) 0.1773 ( 39) 0.1746 ( 40) -0.2493 ( 41) 0.1638 ( 46) 0.1933 ( 51) -0.1104 ( 52) 0.1955 ( 53) -0.1121 ( 54) -0.2065 ( 61) 0.1372 ( 65) -0.1388 ( 82) 0.1046 ( 93) -0.1058 ( 96) 0.1704 ( 106) -0.1120 ( 111) 0.1139 ( 112) -0.1717 ( 116) 0.1125 ( 118) -0.1136 ( 119) CRD 17= 0.2093 ( 5) 0.2241 ( 6) -0.1181 ( 7) -0.2124 ( 8) -0.2214 ( 12) 0.1152 ( 13) -0.1145 ( 23) -0.1102 ( 32) 0.1107 ( 33) 0.2230 ( 34) -0.1270 ( 35) -0.2223 ( 37) 0.1262 ( 38) -0.1771 ( 39) 0.1800 ( 40) 0.1102 ( 42) -0.1115 ( 43) 0.1166 ( 47) 0.1633 ( 51) -0.1126 ( 52) -0.1610 ( 53) 0.1119 ( 54) -0.1329 ( 75) -0.1327 ( 77) 0.1517 ( 84) 0.1499 ( 85) 0.1083 ( 92) 0.1084 ( 95) -0.1396 ( 111) -0.1383 ( 112) 0.1108 ( 122) 0.1097 ( 123) CRD 18= 0.2112 ( 3) -0.1065 ( 4) 0.1046 ( 10) 0.2115 ( 15) -0.1071 ( 16) 0.1966 ( 17) -0.3129 ( 18) 0.1512 ( 24) -0.1123 ( 27) 0.2237 ( 29) -0.1167 ( 30) -0.1794 ( 35) -0.1798 ( 38) 0.2241 ( 45) -0.1171 ( 46) 0.1516 ( 48) -0.1124 ( 50) -0.1620 ( 67) -0.1349 ( 69) 0.1350 ( 81) 0.1619 ( 83) 0.1005 ( 87) -0.1010 ( 101) -0.1976 ( 107) -0.1466 ( 108) 0.1467 ( 115) 0.1975 ( 117) 0.1271 ( 118) -0.1275 ( 119) CRD 19= 0.1845 ( 3) -0.3583 ( 4) -0.1745 ( 6) 0.1743 ( 12) -0.1839 ( 15) 0.3584 ( 16) -0.1822 ( 26) 0.2430 ( 27) -0.1046 ( 30) -0.1064 ( 35) 0.1063 ( 38) 0.1044 ( 46) 0.1824 ( 49) -0.2433 ( 50) -0.1635 ( 69) -0.1633 ( 81) -0.1828 ( 108) -0.1826 ( 115) 0.1416 ( 118) 0.1416 ( 119) CRD 20= -0.3255 ( 4) 0.2461 ( 10) -0.3247 ( 16) -0.4667 ( 17) 0.1801 ( 18) 0.1117 ( 24) 0.1112 ( 48) -0.1380 ( 52) -0.1386 ( 54) 0.1526 ( 66) 0.1159 ( 67) -0.1527 ( 68) -0.1159 ( 83) 0.1116 ( 84) -0.1105 ( 85) 0.1481 ( 107) -0.1478 ( 117) 0.1153 ( 118) -0.1148 ( 119) CRD 21= 0.2083 ( 6) -0.2108 ( 12) 0.1987 ( 23) -0.1758 ( 24) -0.1015 ( 29) 0.1190 ( 35) -0.1187 ( 38) 0.1013 ( 45) -0.1990 ( 47) 0.1749 ( 48) 0.1381 ( 51) -0.1374 ( 53) -0.1651 ( 71) -0.1345 ( 72) -0.1399 ( 73) -0.1662 ( 78) -0.1343 ( 79) -0.1396 ( 80) -0.1048 ( 86) -0.1171 ( 87) -0.1427 ( 92) -0.1260 ( 93) -0.1314 ( 94) -0.1429 ( 95) -0.1256 ( 96) -0.1308 ( 97) -0.1457 ( 98) -0.1457 ( 99) -0.1042 ( 100) -0.1168 ( 101) -0.1388 ( 109) -0.1256 ( 110) -0.1405 ( 113) -0.1253 ( 114) -0.1418 ( 122) -0.1406 ( 123) -0.1433 ( 124) CRD 22= -0.1413 ( 3) 0.1726 ( 4) 0.2654 ( 6) 0.5937 ( 10) 0.2634 ( 12) -0.1417 ( 15) 0.1724 ( 16) 0.1006 ( 17) -0.2018 ( 19) -0.2020 ( 20) -0.1583 ( 21) 0.1519 ( 41) -0.1275 ( 62) -0.1277 ( 63) 0.1185 ( 64) -0.1185 ( 70) -0.1072 ( 71) 0.1053 ( 78) -0.1357 ( 109) 0.1341 ( 113) CRD 23= 0.1357 ( 6) -0.1107 ( 7) 0.1706 ( 9) 0.3727 ( 10) 0.1361 ( 12) -0.1108 ( 13) 0.4123 ( 19) 0.4123 ( 20) 0.4808 ( 21) -0.1649 ( 39) -0.1650 ( 40) -0.1191 ( 41) 0.1901 ( 61) 0.1404 ( 62) 0.1405 ( 63) CRD 24= 0.2536 ( 3) -0.2143 ( 7) -0.1715 ( 9) 0.1783 ( 10) -0.2125 ( 13) 0.2506 ( 15) -0.2015 ( 18) -0.2084 ( 19) -0.2086 ( 20) -0.1570 ( 24) -0.1572 ( 48) 0.1274 ( 71) -0.1164 ( 75) 0.1162 ( 77) -0.1283 ( 78) -0.1147 ( 87) -0.1195 ( 90) -0.1146 ( 92) -0.1399 ( 93) -0.1664 ( 94) 0.1139 ( 95) 0.1396 ( 96) 0.1659 ( 97) 0.1156 ( 101) 0.1200 ( 102) 0.1448 ( 109) -0.1040 ( 111) 0.1042 ( 112) -0.1451 ( 113) -0.1347 ( 122) 0.1331 ( 123) CRD 25= 0.1105 ( 3) 0.1358 ( 5) 0.1049 ( 6) 0.1335 ( 7) -0.1367 ( 8) -0.1046 ( 12) -0.1278 ( 13) -0.1112 ( 15) 0.1280 ( 26) -0.1093 ( 27) 0.1120 ( 29) -0.1231 ( 30) -0.1117 ( 45) 0.1232 ( 46) -0.1279 ( 49) 0.1092 ( 50) -0.1953 ( 72) -0.1589 ( 73) -0.1950 ( 79) -0.1586 ( 80) 0.1639 ( 88) 0.1511 ( 89) 0.1611 ( 91) -0.2177 ( 98) -0.2177 ( 99) 0.1643 ( 103) 0.1516 ( 104) 0.1615 ( 105) -0.1825 ( 110) -0.1822 ( 114) 0.1666 ( 121) -0.1720 ( 124) 0.1669 ( 126) CRD 26= 0.2863 ( 7) -0.2920 ( 13) 0.3806 ( 19) -0.4074 ( 20) 0.2664 ( 62) -0.2522 ( 63) -0.1280 ( 72) 0.1258 ( 73) -0.1425 ( 79) 0.1264 ( 80) 0.1006 ( 92) 0.1001 ( 95) -0.1386 ( 98) -0.1235 ( 99) -0.1336 ( 110) -0.1191 ( 114) 0.1236 ( 124) CRD 27= -0.3352 ( 19) -0.2910 ( 20) 0.6290 ( 21) -0.3456 ( 61) 0.1614 ( 62) 0.1870 ( 63) 0.1843 ( 72) -0.1741 ( 79) -0.1826 ( 98) 0.1915 ( 99) -0.1767 ( 110) 0.1862 ( 114) CRD 28= 0.3789 ( 7) -0.3834 ( 13) -0.3846 ( 19) 0.3929 ( 20) -0.1493 ( 62) 0.1439 ( 63) -0.1995 ( 73) -0.1999 ( 80) 0.1053 ( 92) 0.1077 ( 95) 0.1060 ( 122) 0.1088 ( 123) -0.2180 ( 124) CRD 29= -0.3392 ( 3) -0.3997 ( 4) -0.1089 ( 13) -0.1120 ( 16) 0.4986 ( 17) 0.4441 ( 18) -0.1491 ( 55) 0.1880 ( 60) 0.1427 ( 88) -0.1529 ( 91) 0.1025 ( 105) CRD 30= -0.3370 ( 3) -0.2722 ( 4) 0.1763 ( 6) -0.1463 ( 12) 0.4761 ( 15) 0.4691 ( 16) -0.1936 ( 17) -0.1735 ( 18) -0.1187 ( 55) 0.1872 ( 59) -0.1005 ( 100) 0.1226 ( 103) -0.1136 ( 105) CRD 31= 0.1909 ( 3) 0.2670 ( 4) -0.3163 ( 6) -0.3513 ( 7) -0.3188 ( 12) -0.3527 ( 13) 0.1904 ( 15) 0.2683 ( 16) 0.2713 ( 18) -0.1381 ( 56) -0.1388 ( 58) 0.1442 ( 86) -0.1441 ( 100) CRD 32= 0.3323 ( 3) 0.1868 ( 4) 0.2081 ( 6) 0.2754 ( 7) 0.2024 ( 12) 0.2653 ( 13) 0.3333 ( 15) 0.1857 ( 16) 0.2498 ( 17) 0.3519 ( 18) 0.1193 ( 55) 0.1118 ( 56) 0.1083 ( 58) 0.1190 ( 59) 0.1373 ( 60) -0.1021 ( 89) -0.1141 ( 120) 0.1174 ( 121) 0.1113 ( 125) -0.1188 ( 126) CRD 33= -0.1864 ( 3) 0.1344 ( 5) -0.4261 ( 6) -0.2692 ( 7) -0.1355 ( 8) 0.4278 ( 12) 0.2727 ( 13) 0.1947 ( 15) -0.1674 ( 56) 0.1690 ( 58) 0.1003 ( 94) 0.1007 ( 97) -0.1251 ( 98) -0.1253 ( 99) -0.1153 ( 124) 0.1011 ( 125) CRD 34= -0.2897 ( 6) 0.2030 ( 7) -0.2901 ( 12) 0.2001 ( 13) 0.2623 ( 17) -0.2561 ( 18) -0.1118 ( 29) -0.1101 ( 45) -0.1268 ( 86) -0.1244 ( 87) -0.1433 ( 88) -0.1393 ( 89) -0.1442 ( 90) -0.1124 ( 91) 0.1238 ( 93) 0.1075 ( 94) -0.1234 ( 96) -0.1068 ( 97) 0.1262 ( 100) 0.1246 ( 101) 0.1447 ( 102) 0.1409 ( 103) 0.1373 ( 104) 0.1110 ( 105) -0.1365 ( 109) 0.1372 ( 113) -0.1406 ( 120) -0.1126 ( 121) 0.1387 ( 125) 0.1110 ( 126) CRD 35= -0.2286 ( 3) 0.2572 ( 4) 0.1745 ( 6) -0.1578 ( 7) -0.1735 ( 12) 0.1565 ( 13) 0.2294 ( 15) -0.2563 ( 16) 0.1140 ( 75) 0.1136 ( 77) 0.1195 ( 84) 0.1190 ( 85) 0.1898 ( 86) 0.2155 ( 87) -0.1126 ( 89) 0.1906 ( 90) -0.1055 ( 91) 0.1888 ( 100) 0.2147 ( 101) 0.1902 ( 102) -0.1127 ( 104) -0.1048 ( 105) 0.1286 ( 111) 0.1279 ( 112) 0.1352 ( 118) 0.1351 ( 119) 0.1562 ( 120) 0.1559 ( 125) CRD 36= -0.1547 ( 3) 0.1553 ( 4) 0.1016 ( 6) -0.1017 ( 7) -0.1156 ( 10) 0.1014 ( 12) -0.1018 ( 13) -0.1565 ( 15) 0.1561 ( 16) 0.1974 ( 17) -0.1964 ( 18) 0.1124 ( 66) 0.1247 ( 67) -0.1123 ( 68) -0.1195 ( 69) 0.1197 ( 81) -0.1247 ( 83) 0.1052 ( 84) -0.1053 ( 85) 0.1305 ( 86) 0.1573 ( 87) -0.1786 ( 88) -0.2243 ( 89) 0.1366 ( 90) -0.1777 ( 91) -0.1304 ( 100) -0.1579 ( 101) -0.1372 ( 102) 0.1792 ( 103) 0.2250 ( 104) 0.1777 ( 105) 0.1602 ( 107) -0.1538 ( 108) 0.1540 ( 115) -0.1596 ( 117) 0.1229 ( 118) -0.1236 ( 119) 0.1037 ( 120) -0.1251 ( 121) -0.1046 ( 125) 0.1250 ( 126) CRD 37= -0.1014 ( 1) 0.1493 ( 6) -0.1744 ( 9) -0.2761 ( 10) -0.1014 ( 11) 0.1497 ( 12) 0.1963 ( 19) 0.1968 ( 20) 0.2569 ( 21) 0.1195 ( 24) 0.1062 ( 33) 0.1961 ( 39) 0.1962 ( 40) 0.2371 ( 41) 0.1066 ( 43) 0.1197 ( 48) -0.1363 ( 57) -0.1928 ( 61) -0.2337 ( 62) -0.2341 ( 63) -0.1722 ( 65) 0.1719 ( 82) -0.1258 ( 109) 0.1257 ( 113) -0.1976 ( 122) 0.1959 ( 123) CRD 38= 0.1783 ( 3) -0.2170 ( 4) 0.2151 ( 6) -0.1471 ( 7) -0.3023 ( 10) 0.2145 ( 12) -0.1482 ( 13) 0.1738 ( 15) -0.2157 ( 16) 0.2081 ( 17) -0.1065 ( 19) -0.1069 ( 20) 0.1073 ( 35) 0.1066 ( 38) 0.1607 ( 57) -0.1246 ( 60) 0.1365 ( 61) -0.1175 ( 71) 0.1171 ( 78) -0.1073 ( 90) 0.1593 ( 94) -0.1592 ( 97) 0.1096 ( 102) -0.1418 ( 118) 0.1411 ( 119) 0.1737 ( 122) -0.1730 ( 123) CRD 39= 0.1851 ( 2) 0.2335 ( 3) -0.1139 ( 5) 0.1056 ( 8) -0.1121 ( 11) -0.1432 ( 14) -0.2366 ( 15) -0.1701 ( 26) -0.1983 ( 27) 0.1070 ( 34) 0.1018 ( 35) -0.1038 ( 37) 0.1957 ( 49) 0.1917 ( 50) -0.1325 ( 54) -0.1524 ( 55) 0.1301 ( 59) -0.1338 ( 69) 0.1606 ( 75) 0.1799 ( 77) -0.1264 ( 83) -0.1531 ( 88) 0.1183 ( 102) -0.1433 ( 103) 0.1134 ( 115) 0.2170 ( 120) -0.2424 ( 121) 0.2465 ( 125) -0.1659 ( 126) CRD 40= -0.1599 ( 1) 0.1081 ( 2) -0.1826 ( 9) -0.1326 ( 11) 0.1664 ( 14) -0.1549 ( 17) 0.2896 ( 18) 0.1105 ( 26) 0.1842 ( 29) 0.1483 ( 30) 0.1721 ( 45) 0.1642 ( 46) -0.1174 ( 51) -0.1419 ( 52) -0.1072 ( 53) -0.1110 ( 54) 0.1024 ( 56) -0.1271 ( 60) -0.1020 ( 61) 0.1187 ( 67) -0.1465 ( 69) -0.1093 ( 71) 0.1052 ( 78) 0.1797 ( 81) -0.1356 ( 91) 0.1401 ( 105) -0.1074 ( 107) 0.1155 ( 117) -0.1346 ( 120) -0.2107 ( 121) 0.2779 ( 126) CRD 41= 0.1151 ( 2) -0.1363 ( 5) -0.1160 ( 7) 0.1114 ( 8) 0.1268 ( 13) -0.1248 ( 14) -0.1480 ( 23) -0.1649 ( 24) 0.1253 ( 27) 0.1711 ( 29) 0.1493 ( 30) 0.1806 ( 35) -0.1662 ( 38) -0.1702 ( 45) -0.1455 ( 46) 0.1340 ( 47) 0.1448 ( 48) -0.1225 ( 50) -0.2049 ( 51) -0.1215 ( 52) 0.2049 ( 53) 0.1290 ( 54) 0.1199 ( 71) 0.1258 ( 78) -0.1080 ( 83) 0.1317 ( 86) 0.1340 ( 88) -0.1509 ( 90) -0.1791 ( 91) 0.1548 ( 92) -0.1050 ( 94) 0.1461 ( 95) -0.1004 ( 97) 0.1196 ( 100) -0.1547 ( 102) 0.1327 ( 103) -0.1704 ( 105) 0.1169 ( 111) 0.1191 ( 112) -0.1015 ( 118) 0.1131 ( 122) CRD 42= 0.2289 ( 1) -0.1062 ( 2) 0.1017 ( 3) -0.1671 ( 5) -0.1842 ( 8) -0.4015 ( 9) 0.1720 ( 10) 0.2290 ( 11) 0.1121 ( 15) -0.1054 ( 18) 0.1638 ( 19) 0.1565 ( 20) -0.1255 ( 24) 0.1243 ( 34) 0.1364 ( 37) 0.1070 ( 38) 0.1539 ( 39) 0.1554 ( 40) 0.1290 ( 41) -0.1007 ( 47) -0.1460 ( 48) -0.1837 ( 61) -0.1409 ( 62) -0.1351 ( 63) 0.1863 ( 120) -0.1853 ( 125) CRD 43= -0.1968 ( 2) 0.1766 ( 7) -0.1748 ( 13) 0.1964 ( 14) -0.1791 ( 19) 0.1791 ( 20) -0.1672 ( 33) 0.1034 ( 34) -0.1029 ( 37) 0.1675 ( 43) 0.1333 ( 62) -0.1314 ( 63) -0.1017 ( 65) 0.1208 ( 73) 0.1213 ( 80) -0.1010 ( 82) 0.1359 ( 84) 0.1348 ( 85) 0.1045 ( 86) -0.1710 ( 94) -0.1700 ( 97) 0.1931 ( 98) 0.1940 ( 99) 0.1021 ( 100) 0.1216 ( 120) -0.1705 ( 122) -0.1733 ( 123) 0.3379 ( 124) 0.1185 ( 125) CRD 44= 0.1767 ( 4) -0.2464 ( 10) 0.1762 ( 16) -0.2182 ( 17) -0.1212 ( 19) -0.1194 ( 20) 0.2944 ( 21) -0.1077 ( 31) 0.1435 ( 60) 0.1883 ( 61) -0.1242 ( 62) -0.1256 ( 63) -0.1318 ( 86) -0.1717 ( 87) 0.1457 ( 98) -0.1444 ( 99) 0.1326 ( 100) 0.1712 ( 101) -0.1496 ( 108) 0.2011 ( 110) -0.1744 ( 111) 0.1741 ( 112) -0.2016 ( 114) 0.1493 ( 115) CRD 45= 0.1976 ( 1) -0.2306 ( 2) -0.2371 ( 5) 0.2368 ( 8) -0.1978 ( 11) 0.2302 ( 14) 0.2445 ( 19) -0.2448 ( 20) 0.1148 ( 33) 0.1341 ( 34) -0.1341 ( 37) -0.1143 ( 43) -0.1832 ( 62) 0.1834 ( 63) 0.1255 ( 72) -0.1484 ( 73) 0.1256 ( 79) -0.1485 ( 80) -0.1102 ( 87) -0.1097 ( 101) 0.1166 ( 110) 0.1164 ( 114) 0.1041 ( 120) -0.2448 ( 124) 0.1043 ( 125) CRD 46= 0.1415 ( 1) 0.1510 ( 2) -0.1750 ( 3) 0.1403 ( 5) -0.1735 ( 7) 0.1442 ( 8) -0.2204 ( 9) 0.1369 ( 11) -0.1718 ( 13) 0.1544 ( 14) -0.1765 ( 15) -0.1924 ( 18) 0.1641 ( 55) 0.1564 ( 56) 0.1166 ( 57) 0.1586 ( 58) 0.1615 ( 59) 0.1157 ( 60) 0.1045 ( 91) 0.1009 ( 92) -0.1061 ( 105) -0.2031 ( 120) 0.1917 ( 121) 0.1865 ( 122) -0.1863 ( 123) 0.2044 ( 125) -0.1904 ( 126) CRD 47= 0.1130 ( 1) -0.1208 ( 2) -0.2174 ( 4) 0.2058 ( 6) -0.1157 ( 11) -0.2052 ( 12) 0.1172 ( 14) 0.2181 ( 16) 0.1382 ( 26) -0.1102 ( 29) 0.1103 ( 45) -0.1366 ( 49) 0.1191 ( 52) -0.1169 ( 54) 0.1374 ( 55) -0.1175 ( 56) 0.1140 ( 58) -0.1411 ( 59) -0.1385 ( 88) -0.2344 ( 89) 0.1212 ( 93) 0.1264 ( 94) 0.1205 ( 96) 0.1279 ( 97) -0.1370 ( 103) -0.2350 ( 104) -0.2058 ( 107) 0.1381 ( 109) 0.1222 ( 111) 0.1238 ( 112) 0.1393 ( 113) -0.2046 ( 117) -0.1709 ( 118) -0.1695 ( 119) CRD 48= 0.1111 ( 2) -0.1370 ( 5) 0.1476 ( 6) -0.1456 ( 8) 0.1298 ( 9) 0.1306 ( 12) 0.1040 ( 14) -0.2050 ( 17) 0.1199 ( 19) -0.2446 ( 21) 0.1186 ( 35) 0.1290 ( 38) -0.1157 ( 47) -0.1021 ( 56) 0.2041 ( 60) -0.1542 ( 61) 0.1191 ( 63) -0.1064 ( 65) 0.1561 ( 72) -0.1399 ( 79) 0.1138 ( 82) -0.1499 ( 87) -0.1379 ( 89) -0.1624 ( 90) -0.1420 ( 91) -0.1288 ( 98) 0.1658 ( 99) 0.1511 ( 101) 0.1524 ( 102) 0.1410 ( 104) 0.1126 ( 105) -0.1852 ( 108) -0.1296 ( 110) 0.1447 ( 114) 0.1828 ( 115) 0.1164 ( 116) -0.1430 ( 118) 0.1260 ( 119) CRD 49= 0.2818 ( 1) -0.1664 ( 7) -0.2708 ( 11) 0.1572 ( 13) -0.1520 ( 19) 0.1770 ( 20) -0.1255 ( 23) -0.1102 ( 30) -0.1067 ( 40) 0.1006 ( 47) -0.1061 ( 53) 0.1703 ( 56) -0.1900 ( 58) 0.1368 ( 62) -0.1111 ( 63) 0.1029 ( 71) 0.1517 ( 73) 0.1146 ( 78) 0.1515 ( 80) -0.1314 ( 86) 0.1047 ( 91) -0.1512 ( 93) -0.1015 ( 94) 0.1029 ( 95) -0.1444 ( 96) -0.1712 ( 98) -0.1346 ( 99) -0.1342 ( 100) 0.1363 ( 105) -0.1358 ( 109) -0.1233 ( 113) 0.1373 ( 122) 0.1442 ( 123) CRD 50= 0.1948 ( 2) -0.1661 ( 5) 0.1181 ( 7) -0.1662 ( 8) 0.1475 ( 9) 0.1194 ( 13) 0.1939 ( 14) -0.1657 ( 18) 0.1614 ( 21) -0.1239 ( 24) 0.1040 ( 29) -0.1205 ( 41) 0.1043 ( 45) -0.1237 ( 48) -0.1058 ( 52) -0.1055 ( 54) -0.1633 ( 57) 0.1054 ( 60) 0.1446 ( 61) 0.1118 ( 64) -0.1120 ( 70) -0.1350 ( 72) -0.1432 ( 75) 0.1428 ( 77) 0.1349 ( 79) 0.1194 ( 84) -0.1199 ( 85) 0.1968 ( 86) 0.1138 ( 88) -0.1398 ( 90) -0.1177 ( 94) 0.1172 ( 97) 0.1167 ( 98) -0.1173 ( 99) -0.1976 ( 100) 0.1396 ( 102) -0.1147 ( 103) 0.1288 ( 106) -0.1290 ( 116) -0.1052 ( 122) 0.1072 ( 123) CRD 51= 0.1343 ( 1) 0.2093 ( 2) -0.1424 ( 3) 0.1045 ( 5) -0.1040 ( 8) -0.1339 ( 11) -0.2097 ( 14) 0.1420 ( 15) 0.1424 ( 19) -0.1419 ( 20) -0.1223 ( 27) -0.1170 ( 28) -0.1212 ( 32) -0.1130 ( 39) 0.1129 ( 40) 0.1214 ( 42) 0.1166 ( 44) 0.1219 ( 50) 0.1825 ( 55) -0.1822 ( 59) -0.1063 ( 62) 0.1064 ( 63) -0.1701 ( 73) -0.1139 ( 75) -0.1137 ( 77) -0.1702 ( 80) 0.1228 ( 86) 0.1115 ( 87) -0.1482 ( 88) 0.1572 ( 91) -0.1034 ( 94) -0.1045 ( 97) 0.2033 ( 98) 0.2038 ( 99) 0.1229 ( 100) 0.1117 ( 101) -0.1472 ( 103) 0.1568 ( 105) -0.1052 ( 107) -0.1051 ( 117) CRD 52= -0.1300 ( 7) 0.2150 ( 9) -0.1301 ( 13) -0.1048 ( 18) -0.1645 ( 22) 0.1126 ( 28) 0.1421 ( 31) -0.1020 ( 32) -0.1645 ( 36) -0.1018 ( 42) 0.1130 ( 44) 0.1553 ( 56) -0.1218 ( 57) 0.1550 ( 58) -0.1006 ( 59) -0.1715 ( 65) 0.1315 ( 67) 0.1003 ( 69) -0.2410 ( 71) 0.1052 ( 75) -0.1058 ( 77) 0.2410 ( 78) -0.1004 ( 81) 0.1716 ( 82) -0.1313 ( 83) -0.1063 ( 84) 0.1064 ( 85) -0.1500 ( 86) 0.1205 ( 88) 0.1433 ( 90) 0.1405 ( 92) -0.2352 ( 94) -0.1404 ( 95) 0.2349 ( 97) 0.1504 ( 100) -0.1436 ( 102) -0.1209 ( 103) CRD 53= 0.2131 ( 1) -0.1116 ( 2) -0.1338 ( 3) 0.1291 ( 9) 0.2132 ( 11) -0.1116 ( 14) -0.1338 ( 15) 0.1956 ( 18) 0.1944 ( 25) -0.1134 ( 28) -0.1134 ( 44) 0.1225 ( 51) 0.1224 ( 53) 0.1057 ( 55) 0.1060 ( 59) -0.1896 ( 60) -0.2059 ( 67) -0.2052 ( 69) -0.1254 ( 71) 0.1255 ( 78) 0.2049 ( 81) 0.2059 ( 83) -0.2187 ( 88) 0.2166 ( 91) -0.1323 ( 94) 0.1325 ( 97) 0.2189 ( 103) -0.2167 ( 105) CRD 54= -0.1119 ( 2) 0.1512 ( 3) -0.1125 ( 4) 0.1940 ( 5) -0.1235 ( 6) -0.1942 ( 8) 0.1234 ( 12) 0.1118 ( 14) -0.1515 ( 15) 0.1125 ( 16) -0.1363 ( 22) -0.1284 ( 29) 0.1363 ( 36) 0.1284 ( 45) 0.1377 ( 56) -0.1377 ( 58) 0.1118 ( 66) 0.1117 ( 68) 0.1695 ( 69) -0.1158 ( 74) -0.1159 ( 76) 0.1699 ( 81) -0.1946 ( 84) -0.1948 ( 85) 0.1713 ( 87) -0.1034 ( 89) 0.2265 ( 90) -0.1240 ( 91) -0.1196 ( 94) -0.1194 ( 97) 0.1060 ( 98) 0.1060 ( 99) 0.1713 ( 101) 0.2268 ( 102) -0.1034 ( 104) -0.1244 ( 105) CRD 55= -0.1280 ( 4) 0.1513 ( 10) -0.1272 ( 16) -0.2038 ( 17) 0.1119 ( 21) 0.1117 ( 26) -0.1073 ( 27) -0.1053 ( 41) 0.1115 ( 49) -0.1071 ( 50) 0.1294 ( 52) 0.1293 ( 54) -0.1116 ( 57) -0.2067 ( 66) -0.1355 ( 67) 0.2070 ( 68) -0.1831 ( 72) 0.1836 ( 79) 0.1354 ( 83) -0.1515 ( 84) 0.1518 ( 85) -0.1264 ( 88) -0.2356 ( 89) -0.1315 ( 91) 0.1434 ( 92) 0.1269 ( 93) -0.1444 ( 95) -0.1278 ( 96) 0.1260 ( 103) 0.2351 ( 104) 0.1314 ( 105) 0.1081 ( 111) -0.1081 ( 112) CRD 56= 0.1109 ( 4) 0.1461 ( 5) 0.1294 ( 6) -0.1451 ( 7) -0.1462 ( 8) -0.1293 ( 12) 0.1445 ( 13) -0.1118 ( 16) -0.1012 ( 23) 0.1064 ( 24) -0.1435 ( 33) 0.1432 ( 43) 0.1011 ( 47) -0.1063 ( 48) -0.1083 ( 64) -0.1975 ( 65) -0.1079 ( 70) -0.1811 ( 73) 0.1610 ( 74) 0.1602 ( 75) 0.1614 ( 76) 0.1595 ( 77) -0.1804 ( 80) -0.1971 ( 82) -0.1809 ( 86) -0.1652 ( 87) 0.1468 ( 92) 0.1322 ( 93) 0.1457 ( 95) 0.1315 ( 96) 0.1686 ( 98) 0.1680 ( 99) -0.1808 ( 100) -0.1657 ( 101) CRD 57= -0.1028 ( 4) -0.1334 ( 6) -0.1652 ( 10) -0.1334 ( 12) -0.1028 ( 16) -0.1026 ( 31) 0.2140 ( 64) 0.1205 ( 65) -0.1587 ( 66) 0.1587 ( 68) -0.2140 ( 70) 0.1759 ( 72) 0.1160 ( 73) -0.1973 ( 74) -0.1217 ( 75) 0.1972 ( 76) 0.1217 ( 77) -0.1759 ( 79) -0.1160 ( 80) -0.1204 ( 82) 0.1593 ( 87) -0.1292 ( 89) -0.1213 ( 92) -0.1896 ( 93) 0.1212 ( 95) 0.1895 ( 96) -0.1592 ( 101) 0.1292 ( 104) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8936514 1.5312544 2 STRETCH 1 6 2.8930164 1.5309183 3 STRETCH 1 7 2.0719703 1.0964394 4 STRETCH 1 8 2.0769942 1.0990980 5 STRETCH 2 3 2.8951086 1.5320255 6 STRETCH 2 9 2.0802413 1.1008163 7 STRETCH 2 10 2.0742635 1.0976530 8 STRETCH 3 4 2.8951603 1.5320529 9 STRETCH 3 11 2.8866801 1.5275653 10 STRETCH 3 12 2.0819108 1.1016998 11 STRETCH 4 5 2.8936676 1.5312630 12 STRETCH 4 13 2.0802332 1.1008120 13 STRETCH 4 14 2.0742655 1.0976540 14 STRETCH 5 6 2.8930485 1.5309353 15 STRETCH 5 15 2.0719726 1.0964407 16 STRETCH 5 16 2.0769909 1.0990963 17 STRETCH 6 17 2.0770819 1.0991444 18 STRETCH 6 18 2.0719169 1.0964112 19 STRETCH 11 19 2.0697338 1.0952560 20 STRETCH 11 20 2.0697372 1.0952578 21 STRETCH 11 21 2.0719010 1.0964028 22 BEND 1 2 3 1.9541410 111.9640344 23 BEND 1 2 9 1.9065057 109.2347325 24 BEND 1 2 10 1.9260266 110.3531933 25 BEND 1 6 5 1.9343848 110.8320830 26 BEND 1 6 17 1.9047930 109.1365995 27 BEND 1 6 18 1.9258483 110.3429785 28 BEND 2 1 6 1.9374547 111.0079779 29 BEND 2 1 7 1.9231738 110.1897400 30 BEND 2 1 8 1.9047876 109.1362882 31 BEND 2 3 4 1.9203949 110.0305211 32 BEND 2 3 11 1.9432112 111.3378005 33 BEND 2 3 12 1.8810165 107.7743088 34 BEND 3 2 9 1.8941269 108.5254759 35 BEND 3 2 10 1.9157982 109.7671532 36 BEND 3 4 5 1.9540732 111.9601469 37 BEND 3 4 13 1.8941716 108.5280376 38 BEND 3 4 14 1.9157190 109.7626135 39 BEND 3 11 19 1.9400507 111.1567159 40 BEND 3 11 20 1.9399792 111.1526231 41 BEND 3 11 21 1.9237317 110.2217069 42 BEND 4 3 11 1.9431872 111.3364225 43 BEND 4 3 12 1.8808078 107.7623470 44 BEND 4 5 6 1.9374225 111.0061308 45 BEND 4 5 15 1.9231551 110.1886708 46 BEND 4 5 16 1.9048252 109.1384456 47 BEND 5 4 13 1.9065538 109.2374873 48 BEND 5 4 14 1.9260580 110.3549968 49 BEND 5 6 17 1.9047491 109.1340823 50 BEND 5 6 18 1.9258532 110.3432575 51 BEND 6 1 7 1.9264676 110.3784637 52 BEND 6 1 8 1.9045599 109.1232423 53 BEND 6 5 15 1.9264486 110.3773734 54 BEND 6 5 16 1.9045913 109.1250417 55 BEND 7 1 8 1.8657960 106.9022384 56 BEND 9 2 10 1.8647690 106.8433941 57 BEND 11 3 12 1.8928444 108.4519949 58 BEND 13 4 14 1.8647975 106.8450292 59 BEND 15 5 16 1.8657997 106.9024475 60 BEND 17 6 18 1.8667499 106.9568929 61 BEND 19 11 20 1.8889856 108.2309025 62 BEND 19 11 21 1.8846075 107.9800543 63 BEND 20 11 21 1.8845800 107.9784796 64 TORSION 1 2 3 4 0.9644347 55.2580395 65 TORSION 1 2 3 12 -1.0819474 -61.9910176 66 TORSION 1 6 5 4 -0.9723607 -55.7121625 67 TORSION 1 6 5 16 1.1276586 64.6100799 68 TORSION 2 1 6 5 0.9722726 55.7071190 69 TORSION 2 1 6 17 -1.1258846 -64.5084378 70 TORSION 2 3 4 5 -0.9645032 -55.2619645 71 TORSION 2 3 4 13 1.1412630 65.3895518 72 TORSION 2 3 11 20 1.0139975 58.0977790 73 TORSION 2 3 11 21 -1.0748927 -61.5868151 74 TORSION 3 2 1 6 -0.9786425 -56.0720832 75 TORSION 3 2 1 8 1.1211949 64.2397348 76 TORSION 3 4 5 6 0.9787912 56.0806031 77 TORSION 3 4 5 16 -1.1210893 -64.2336879 78 TORSION 4 3 2 9 -1.1412843 -65.3907725 79 TORSION 4 3 11 19 -1.0138386 -58.0886735 80 TORSION 4 3 11 21 1.0751321 61.6005290 81 TORSION 4 5 6 17 1.1258228 64.5048940 82 TORSION 5 4 3 12 1.0820087 61.9945343 83 TORSION 5 6 1 8 -1.1276998 -64.6124380 84 TORSION 6 1 2 9 1.1198730 64.1639966 85 TORSION 6 5 4 13 -1.1197692 -64.1580496 86 TORSION 7 1 2 9 -1.0197565 -58.4277435 87 TORSION 7 1 2 10 1.0253904 58.7505436 88 TORSION 7 1 6 17 1.0118367 57.9739705 89 TORSION 7 1 6 18 -1.0345926 -59.2777897 90 TORSION 8 1 2 10 -1.0183280 -58.3458983 91 TORSION 8 1 6 18 1.0108990 57.9202451 92 TORSION 9 2 3 11 1.0217125 58.5398153 93 TORSION 10 2 3 11 -1.0104246 -57.8930650 94 TORSION 10 2 3 12 1.0633818 60.9272901 95 TORSION 11 3 4 13 -1.0217478 -58.5418361 96 TORSION 11 3 4 14 1.0104051 57.8919477 97 TORSION 12 3 4 14 -1.0632575 -60.9201656 98 TORSION 12 3 11 19 1.0526067 60.3099189 99 TORSION 12 3 11 20 -1.0527178 -60.3162843 100 TORSION 13 4 5 15 1.0198013 58.4303078 101 TORSION 14 4 5 15 -1.0254274 -58.7526602 102 TORSION 14 4 5 16 1.0183070 58.3446914 103 TORSION 15 5 6 17 -1.0118396 -57.9741360 104 TORSION 15 5 6 18 1.0345664 59.2762866 105 TORSION 16 5 6 18 -1.0109373 -57.9224410 106 PLA.BEND 1 2 3 11 -0.0131332 -0.7524788 107 PLA.BEND 1 6 5 15 0.0295052 1.6905243 108 PLA.BEND 2 1 6 18 -0.0286786 -1.6431653 109 PLA.BEND 2 3 4 14 0.0298976 1.7130086 110 PLA.BEND 2 3 11 19 -0.0207439 -1.1885354 111 PLA.BEND 3 2 1 7 0.0216278 1.2391797 112 PLA.BEND 3 4 5 15 -0.0215452 -1.2344493 113 PLA.BEND 4 3 2 10 -0.0299028 -1.7133067 114 PLA.BEND 4 3 11 20 0.0208921 1.1970277 115 PLA.BEND 4 5 6 18 0.0285995 1.6386290 116 PLA.BEND 5 4 3 11 0.0130571 0.7481171 117 PLA.BEND 5 6 1 7 -0.0295324 -1.6920805 118 PLA.BEND 6 1 2 10 0.0218698 1.2530481 119 PLA.BEND 6 5 4 14 -0.0218495 -1.2518817 120 PLA.BEND 8 1 2 9 0.0737929 4.2280245 121 PLA.BEND 8 1 6 17 -0.0796042 -4.5609863 122 PLA.BEND 9 2 3 12 -0.0436847 -2.5029507 123 PLA.BEND 12 3 4 13 0.0439793 2.5198302 124 PLA.BEND 12 3 11 21 -0.0000145 -0.0008333 125 PLA.BEND 13 4 5 16 -0.0736903 -4.2221431 126 PLA.BEND 16 5 6 17 0.0795892 4.5601259 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -274.3796645520 -1.312291450E-04 3.982670793E-05-2.775100754E-05 1.189365428E-04 5.627596731E-05 -2.315051602E-05-1.674572362E-04-2.393016143E-05 7.056712828E-05 1.319321513E-04 -3.721440993E-05-2.662316165E-05-1.453827095E-04-5.014730432E-05-2.761979421E-05 1.324080192E-04 9.896885900E-08-5.277715282E-05 7.251936290E-06-1.379851901E-05 -2.134030492E-05 8.379502182E-06-3.041891537E-05 5.249090643E-05-1.536281723E-06 -1.379113919E-05-1.254416558E-05-9.454543541E-06-1.256255490E-05 2.923288127E-05 9.288521354E-05 6.233521397E-06-9.331258551E-05 4.730283163E-07 9.526619123E-06 -4.019964576E-05-3.335027117E-06 1.386575795E-05-1.440675358E-05-1.248695473E-05 1.076975306E-05 2.615625331E-05 7.979064558E-06 1.388232914E-05-2.321329621E-05 9.202621233E-06 3.211492578E-05 5.336447774E-05-4.770969246E-07-3.525784331E-09 7.934182600E-05-3.647764206E-06-8.646912578E-07-8.515085665E-07-1.474274143E-05 -1.250014890E-06 1.338861551E-05-1.693392266E-05 8.071143160E-07 2.006340584E-05 -2.764656194E-06 5.795724324E-07 1.918439636E-05 -8.166704474E-02 9.774747630E-06 8.501832229E-02 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.396532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 948.5 SECONDS ( 15.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 924.8 SECONDS ( 15.4 MIN) CPU UTILIZATION: STEP = 118.01%, TOTAL = 102.56% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63261E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6314 - H 17 Y, SHELL 82, AO 220 0.6170 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5978 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5743 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5661 - H 9 Y, SHELL 48, AO 155 0.5656 - H 8 Y, SHELL 44, AO 149 0.5631 - H 16 Y, SHELL 78, AO 214 0.5492 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4372 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4336 - C 2 XZ, SHELL 12, AO 45 0.4331 - C 6 XY, SHELL 36, AO 136 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4330 - H 7 X, SHELL 40, AO 142 0.4322 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4197 - C 1 X, SHELL 2, AO 3 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4187 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4122 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4106 - C 1 Y, SHELL 2, AO 4 0.4101 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4088 - C 1 Z, SHELL 2, AO 5 0.4086 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4065 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3770 - C 1 XY, SHELL 6, AO 21 0.3755 - C 5 XY, SHELL 30, AO 113 0.3703 - H 15 Z, SHELL 74, AO 209 0.3679 - H 7 Z, SHELL 40, AO 144 0.3612 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3520 - C 11 XY, SHELL 58, AO 183 0.3517 - C 6 YZ, SHELL 36, AO 138 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3113 - H 7 S, SHELL 37, AO 139 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3076 - H 8 S, SHELL 41, AO 145 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2947 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2927 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1907 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1509 - H 8 X, SHELL 44, AO 148 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1197 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1190 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1171 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1102 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1088 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.1000 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9839E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9380E-01 - C 6 Y, SHELL 33, AO 123 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8496E-01 - C 1 Z, SHELL 3, AO 9 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.8331E-01 - C 2 Z, SHELL 9, AO 32 0.7691E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7533E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7239E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7124E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6676E-01 - C 1 X, SHELL 3, AO 7 0.6638E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2326E-01 - H 18 S, SHELL 84, AO 223 0.2321E-01 - H 7 S, SHELL 38, AO 140 0.2290E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2210E-01 - H 8 S, SHELL 42, AO 146 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1648E-01 - C 6 X, SHELL 34, AO 126 0.1638E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1521E-01 - C 6 Y, SHELL 34, AO 127 0.1435E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1341E-01 - C 1 Z, SHELL 4, AO 13 0.1295E-01 - C 5 Y, SHELL 28, AO 104 0.1293E-01 - C 11 X, SHELL 57, AO 177 0.1276E-01 - C 1 Y, SHELL 4, AO 12 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1193E-01 - C 2 Z, SHELL 10, AO 36 0.1179E-01 - C 6 Z, SHELL 34, AO 128 0.1145E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1104E-01 - C 2 Y, SHELL 10, AO 35 0.8408E-02 - H 18 S, SHELL 85, AO 224 0.8091E-02 - H 7 S, SHELL 39, AO 141 0.8035E-02 - H 15 S, SHELL 73, AO 206 0.7721E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7636E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.6969E-02 - H 21 S, SHELL 97, AO 242 0.6601E-02 - H 8 S, SHELL 43, AO 147 0.6553E-02 - H 13 S, SHELL 65, AO 194 0.6553E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6231E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3260E-02 - C 1 X, SHELL 5, AO 15 0.3197E-02 - C 5 X, SHELL 29, AO 107 0.2908E-02 - C 6 X, SHELL 35, AO 130 0.2566E-02 - C 2 X, SHELL 11, AO 38 0.2554E-02 - C 4 X, SHELL 23, AO 84 0.2203E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2116E-02 - C 1 S, SHELL 4, AO 10 0.2056E-02 - C 4 S, SHELL 22, AO 79 0.2045E-02 - C 2 S, SHELL 10, AO 33 0.1825E-02 - C 3 S, SHELL 16, AO 56 0.1569E-02 - C 6 Z, SHELL 35, AO 132 0.1513E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1242E-02 - C 1 Y, SHELL 5, AO 16 0.1226E-02 - C 4 Y, SHELL 23, AO 85 0.1219E-02 - C 2 Y, SHELL 11, AO 39 0.9442E-03 - C 11 Z, SHELL 57, AO 179 0.9136E-03 - C 6 Y, SHELL 35, AO 131 0.6980E-03 - C 5 Z, SHELL 29, AO 109 0.6910E-03 - C 1 Z, SHELL 5, AO 17 0.5838E-03 - C 3 Y, SHELL 17, AO 62 0.5373E-03 - C 4 Z, SHELL 23, AO 86 0.5339E-03 - C 2 Z, SHELL 11, AO 40 0.2890E-03 - C 3 Z, SHELL 17, AO 63 0.5731E-04 - C 11 S, SHELL 57, AO 176 0.4419E-04 - C 6 S, SHELL 35, AO 129 0.3540E-04 - C 4 S, SHELL 23, AO 83 0.3524E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3324E-04 - C 1 S, SHELL 5, AO 14 0.3315E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332688287 66566 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.72 , TOTAL = 958.2 SECONDS ( 16.0 MIN) WALL CLOCK TIME: STEP = 9.83 , TOTAL = 934.7 SECONDS ( 15.6 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 102.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308913026 -273.308913026 0.004030022 0.000340442 0.000000000 1.000000000 2 1 0 -273.308927971 -0.000014945 0.013558958 0.000071498 0.000000000 1.000000000 3 2 0 -273.308929537 -0.000001566 0.001409898 0.000019815 0.000000000 1.000000000 4 3 0 -273.308929607 -0.000000070 0.000451178 0.000008360 0.000000000 1.000000000 5 4 0 -273.308929616 -0.000000009 0.000239610 0.000001564 0.000000000 1.000000000 6 5 0 -273.308929616 0.000000000 0.000024413 0.000000624 0.000000000 1.000000000 7 6 0 -273.308929616 0.000000000 0.000014003 0.000000165 0.000000000 1.000000000 8 7 0 -273.308929616 0.000000000 0.000003659 0.000000027 0.000000000 1.000000000 9 8 0 -273.308929616 0.000000000 0.000000222 0.000000010 0.000000000 1.000000000 10 9 0 -273.308929616 0.000000000 0.000000291 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 19.31 SECONDS ( 1.93 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089296159 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.41 , TOTAL = 977.6 SECONDS ( 16.3 MIN) WALL CLOCK TIME: STEP = 19.59 , TOTAL = 954.2 SECONDS ( 15.9 MIN) CPU UTILIZATION: STEP = 99.05%, TOTAL = 102.45% Smallest alpha-alpha delta epsilon is: 0.49054877 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089296159 E(1)= 0.0 E(2)= -1.0707073185 E(MP2)= -274.3796369344 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.85 , TOTAL = 1003.5 SECONDS ( 16.7 MIN) WALL CLOCK TIME: STEP = 25.60 , TOTAL = 979.8 SECONDS ( 16.3 MIN) CPU UTILIZATION: STEP = 100.96%, TOTAL = 102.41% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.15 , TOTAL = 1024.6 SECONDS ( 17.1 MIN) WALL CLOCK TIME: STEP = 19.44 , TOTAL = 999.3 SECONDS ( 16.7 MIN) CPU UTILIZATION: STEP = 108.81%, TOTAL = 102.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 1024.8 SECONDS ( 17.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 999.4 SECONDS ( 16.7 MIN) CPU UTILIZATION: STEP = 109.37%, TOTAL = 102.54% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 1045.3 SECONDS ( 17.4 MIN) WALL CLOCK TIME: STEP = 20.26 , TOTAL = 1019.7 SECONDS ( 17.0 MIN) CPU UTILIZATION: STEP = 101.54%, TOTAL = 102.52% $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -274.3796369344 5.633964715E-03-2.678179097E-04 8.828790394E-05-7.733510067E-04 4.624260198E-05 2.953264892E-04-1.315788766E-04-3.191840259E-05-3.968635519E-05 1.292265417E-04 -4.568011496E-05-1.994054282E-05-9.763476541E-05 4.458466705E-05 3.253950892E-05 -8.259519141E-04-3.579104403E-04-2.423371007E-04-8.492244008E-04 7.900986499E-04 -4.607420805E-04-2.972848651E-03-9.703796916E-05 2.270954344E-04-9.382778915E-05 -2.894416035E-05 3.321501565E-04 1.842110928E-05-7.445960176E-06-1.018501164E-04 7.684278817E-05 3.179555948E-05-1.045792459E-04 2.619210869E-06 1.269184328E-05 -5.064561581E-05-1.506441692E-06 1.427072301E-05-1.545192119E-05-1.149400403E-05 1.234548109E-05 2.472075652E-05 2.544426179E-06 4.805831496E-05-3.954969176E-05 1.432748768E-05 4.488641527E-05 5.605241285E-05-1.222793148E-04-3.069716362E-04 -7.536844368E-05 2.400940837E-05 9.301254804E-05 4.874591826E-05-6.697310871E-06 2.983375376E-06 3.496681114E-06-1.743698833E-05 1.752767129E-06 2.365704484E-05 1.875776944E-06 1.003648128E-06 1.807880582E-05 -7.805024648E-02 2.108894409E-04 8.452630923E-02 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.371836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 1045.4 SECONDS ( 17.4 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 1019.8 SECONDS ( 17.0 MIN) CPU UTILIZATION: STEP = 87.57%, TOTAL = 102.51% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62346E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6317 - H 17 Y, SHELL 82, AO 220 0.6170 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5944 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5749 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5663 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5631 - H 16 Y, SHELL 78, AO 214 0.5617 - H 8 Y, SHELL 44, AO 149 0.5492 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4815 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4364 - H 7 X, SHELL 40, AO 142 0.4358 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4321 - H 15 X, SHELL 74, AO 207 0.4316 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4307 - C 6 XY, SHELL 36, AO 136 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4193 - C 1 X, SHELL 2, AO 3 0.4184 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4120 - C 6 Z, SHELL 32, AO 120 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4105 - C 1 Y, SHELL 2, AO 4 0.4092 - C 5 Z, SHELL 26, AO 97 0.4091 - C 1 Z, SHELL 2, AO 5 0.4087 - C 6 XZ, SHELL 36, AO 137 0.4085 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3759 - C 1 XY, SHELL 6, AO 21 0.3754 - H 7 Z, SHELL 40, AO 144 0.3754 - C 5 XY, SHELL 30, AO 113 0.3703 - H 15 Z, SHELL 74, AO 209 0.3614 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3520 - C 11 XY, SHELL 58, AO 183 0.3508 - C 6 YZ, SHELL 36, AO 138 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3124 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3074 - H 17 S, SHELL 79, AO 216 0.3066 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2983 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1950 - H 7 Y, SHELL 40, AO 143 0.1929 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 8 X, SHELL 44, AO 148 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1325 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1195 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9887E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9837E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9782E-01 - C 6 XX, SHELL 36, AO 133 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9344E-01 - C 6 Y, SHELL 33, AO 123 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8645E-01 - C 3 Z, SHELL 15, AO 55 0.8584E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8365E-01 - C 2 Z, SHELL 9, AO 32 0.7690E-01 - C 6 S, SHELL 33, AO 121 0.7628E-01 - C 1 S, SHELL 3, AO 6 0.7608E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7236E-01 - C 3 S, SHELL 15, AO 52 0.7217E-01 - C 1 Y, SHELL 3, AO 8 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7196E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6624E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6581E-01 - C 6 X, SHELL 33, AO 122 0.6553E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3535E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2366E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2202E-01 - H 17 S, SHELL 80, AO 217 0.2177E-01 - H 8 S, SHELL 42, AO 146 0.2170E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2002E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1634E-01 - C 6 X, SHELL 34, AO 126 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1603E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1521E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1426E-01 - C 4 X, SHELL 22, AO 80 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1347E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 5 Y, SHELL 28, AO 104 0.1288E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1179E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.1106E-01 - C 4 Y, SHELL 22, AO 81 0.8360E-02 - H 18 S, SHELL 85, AO 224 0.8085E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7704E-02 - H 10 S, SHELL 51, AO 159 0.7701E-02 - H 14 S, SHELL 69, AO 200 0.7616E-02 - H 17 S, SHELL 81, AO 218 0.7108E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6548E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6522E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3205E-02 - C 5 X, SHELL 29, AO 107 0.3180E-02 - C 1 X, SHELL 5, AO 15 0.2873E-02 - C 6 X, SHELL 35, AO 130 0.2555E-02 - C 2 X, SHELL 11, AO 38 0.2553E-02 - C 4 X, SHELL 23, AO 84 0.2196E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2111E-02 - C 1 S, SHELL 4, AO 10 0.2049E-02 - C 2 S, SHELL 10, AO 33 0.2048E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1558E-02 - C 6 Z, SHELL 35, AO 132 0.1519E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1238E-02 - C 1 Y, SHELL 5, AO 16 0.1226E-02 - C 2 Y, SHELL 11, AO 39 0.1221E-02 - C 4 Y, SHELL 23, AO 85 0.9418E-03 - C 11 Z, SHELL 57, AO 179 0.9181E-03 - C 6 Y, SHELL 35, AO 131 0.6977E-03 - C 5 Z, SHELL 29, AO 109 0.6915E-03 - C 1 Z, SHELL 5, AO 17 0.5852E-03 - C 3 Y, SHELL 17, AO 62 0.5389E-03 - C 2 Z, SHELL 11, AO 40 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.2860E-03 - C 3 Z, SHELL 17, AO 63 0.5709E-04 - C 11 S, SHELL 57, AO 176 0.4379E-04 - C 6 S, SHELL 35, AO 129 0.3525E-04 - C 2 S, SHELL 11, AO 37 0.3524E-04 - C 4 S, SHELL 23, AO 83 0.3354E-04 - C 3 S, SHELL 17, AO 60 0.3318E-04 - C 5 S, SHELL 29, AO 106 0.3291E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332631760 66555 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.80 , TOTAL = 1055.2 SECONDS ( 17.6 MIN) WALL CLOCK TIME: STEP = 9.83 , TOTAL = 1029.6 SECONDS ( 17.2 MIN) CPU UTILIZATION: STEP = 99.68%, TOTAL = 102.49% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308893910 -273.308893910 0.004397364 0.000388255 0.000000000 1.000000000 2 1 0 -273.308906926 -0.000013016 0.007088948 0.000074529 0.000000000 1.000000000 3 2 0 -273.308908001 -0.000001075 0.000563612 0.000017913 0.000000000 1.000000000 4 3 0 -273.308908047 -0.000000046 0.000479181 0.000007748 0.000000000 1.000000000 5 4 0 -273.308908053 -0.000000005 0.000144486 0.000001738 0.000000000 1.000000000 6 5 0 -273.308908053 0.000000000 0.000011321 0.000000367 0.000000000 1.000000000 7 6 0 -273.308908053 0.000000000 0.000009851 0.000000125 0.000000000 1.000000000 8 7 0 -273.308908053 0.000000000 0.000001966 0.000000025 0.000000000 1.000000000 9 8 0 -273.308908053 0.000000000 0.000000200 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.49 SECONDS ( 1.72 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089080532 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.55 , TOTAL = 1070.7 SECONDS ( 17.8 MIN) WALL CLOCK TIME: STEP = 16.28 , TOTAL = 1045.9 SECONDS ( 17.4 MIN) CPU UTILIZATION: STEP = 95.57%, TOTAL = 102.38% Smallest alpha-alpha delta epsilon is: 0.48994956 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089080532 E(1)= 0.0 E(2)= -1.0707286458 E(MP2)= -274.3796366990 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.24 , TOTAL = 1097.0 SECONDS ( 18.3 MIN) WALL CLOCK TIME: STEP = 25.30 , TOTAL = 1071.2 SECONDS ( 17.9 MIN) CPU UTILIZATION: STEP = 103.71%, TOTAL = 102.41% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.98 , TOTAL = 1121.0 SECONDS ( 18.7 MIN) WALL CLOCK TIME: STEP = 21.06 , TOTAL = 1092.2 SECONDS ( 18.2 MIN) CPU UTILIZATION: STEP = 113.84%, TOTAL = 102.63% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1121.1 SECONDS ( 18.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1092.4 SECONDS ( 18.2 MIN) CPU UTILIZATION: STEP = 99.26%, TOTAL = 102.63% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 1141.7 SECONDS ( 19.0 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 1112.5 SECONDS ( 18.5 MIN) CPU UTILIZATION: STEP = 101.97%, TOTAL = 102.62% $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -274.3796366990 -4.127164118E-04 5.520019097E-03-4.894539299E-04 1.280276689E-04-7.588501641E-04 -1.802983054E-05-2.506759610E-04-6.296410010E-06 3.669725787E-04 1.253793482E-04 -2.023041475E-05-3.104995091E-05-2.414144677E-04-3.687763980E-04-1.413151969E-04 -2.218380938E-04-1.621973213E-03-5.062896275E-04 8.020919165E-04-2.211377455E-03 9.226694576E-04-6.775109503E-05-5.200533029E-04 7.266382427E-05-4.209338919E-06 -1.858451448E-05-2.134001317E-05 7.517210003E-05 2.725330408E-06-2.450625454E-04 1.131510445E-04-4.881639813E-05-7.499149801E-05-5.229025115E-06 1.941857992E-05 -4.243077761E-05-4.688251440E-06 1.309588240E-05-1.530146230E-05-1.191472833E-05 1.299207101E-05 2.189110182E-05 2.253937130E-05-2.341803323E-05 3.486737244E-06 1.137557699E-06 5.017341140E-05 4.166089959E-05-1.237890015E-06-2.076208444E-05 7.143026520E-05-1.029644694E-05 2.524494282E-07 1.053263880E-05-1.783968251E-05 -1.708825286E-06 3.400011744E-05-1.440257706E-05 2.644632035E-06 2.224377533E-05 -3.285036988E-06-4.742379768E-07 1.771343461E-05 -8.181656381E-02 2.062983103E-03 8.511016398E-02 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.234031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 1141.7 SECONDS ( 19.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1112.6 SECONDS ( 18.5 MIN) CPU UTILIZATION: STEP = 90.51%, TOTAL = 102.62% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63784E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6315 - H 17 Y, SHELL 82, AO 220 0.6167 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5967 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5752 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5665 - H 9 Y, SHELL 48, AO 155 0.5664 - H 13 Y, SHELL 66, AO 196 0.5632 - H 16 Y, SHELL 78, AO 214 0.5626 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5354 - H 12 Z, SHELL 62, AO 191 0.4815 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4387 - C 1 XZ, SHELL 6, AO 22 0.4354 - C 2 XZ, SHELL 12, AO 45 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 15 X, SHELL 74, AO 207 0.4317 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4311 - C 6 XY, SHELL 36, AO 136 0.4297 - H 7 X, SHELL 40, AO 142 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4198 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4185 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4105 - C 1 Y, SHELL 2, AO 4 0.4103 - C 1 Z, SHELL 2, AO 5 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4085 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4076 - C 2 Z, SHELL 8, AO 28 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3817 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3718 - C 1 XY, SHELL 6, AO 21 0.3706 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3615 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3526 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3110 - H 7 S, SHELL 37, AO 139 0.3100 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3064 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2931 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1930 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1902 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 16 X, SHELL 78, AO 213 0.1475 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1207 - C 1 ZZ, SHELL 6, AO 20 0.1196 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1186 - C 2 ZZ, SHELL 12, AO 43 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1085 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9872E-01 - C 1 XX, SHELL 6, AO 18 0.9840E-01 - C 6 ZZ, SHELL 36, AO 135 0.9838E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9784E-01 - C 6 XX, SHELL 36, AO 133 0.9388E-01 - C 3 Y, SHELL 15, AO 54 0.9366E-01 - C 6 Y, SHELL 33, AO 123 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8683E-01 - C 1 Z, SHELL 3, AO 9 0.8646E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8474E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7602E-01 - C 1 S, SHELL 3, AO 6 0.7533E-01 - C 2 S, SHELL 9, AO 29 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7211E-01 - C 2 Y, SHELL 9, AO 31 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7196E-01 - C 5 Y, SHELL 27, AO 100 0.7103E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6642E-01 - C 6 Z, SHELL 33, AO 124 0.6604E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6586E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6514E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3535E-01 - C 11 X, SHELL 56, AO 173 0.3152E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2330E-01 - H 15 S, SHELL 72, AO 205 0.2323E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 7 S, SHELL 38, AO 140 0.2293E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2169E-01 - H 8 S, SHELL 42, AO 146 0.2168E-01 - H 9 S, SHELL 46, AO 152 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2005E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1636E-01 - C 6 X, SHELL 34, AO 126 0.1613E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1540E-01 - C 11 Y, SHELL 57, AO 178 0.1517E-01 - C 6 Y, SHELL 34, AO 127 0.1440E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1369E-01 - C 1 Z, SHELL 4, AO 13 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1293E-01 - C 11 X, SHELL 57, AO 177 0.1288E-01 - C 1 Y, SHELL 4, AO 12 0.1205E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1146E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1114E-01 - C 3 X, SHELL 16, AO 57 0.1109E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8382E-02 - H 18 S, SHELL 85, AO 224 0.8031E-02 - H 15 S, SHELL 73, AO 206 0.8016E-02 - H 7 S, SHELL 39, AO 141 0.7724E-02 - H 10 S, SHELL 51, AO 159 0.7709E-02 - H 14 S, SHELL 69, AO 200 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.7127E-02 - C 3 Z, SHELL 16, AO 59 0.6975E-02 - H 21 S, SHELL 97, AO 242 0.6558E-02 - H 9 S, SHELL 47, AO 153 0.6553E-02 - H 13 S, SHELL 65, AO 194 0.6537E-02 - H 8 S, SHELL 43, AO 147 0.6526E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3815E-02 - C 11 S, SHELL 56, AO 172 0.3220E-02 - C 1 X, SHELL 5, AO 15 0.3194E-02 - C 5 X, SHELL 29, AO 107 0.2894E-02 - C 6 X, SHELL 35, AO 130 0.2590E-02 - C 2 X, SHELL 11, AO 38 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2205E-02 - C 6 S, SHELL 34, AO 125 0.2127E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2066E-02 - C 2 S, SHELL 10, AO 33 0.2053E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1224E-02 - C 2 Y, SHELL 11, AO 39 0.1224E-02 - C 4 Y, SHELL 23, AO 85 0.9457E-03 - C 11 Z, SHELL 57, AO 179 0.9136E-03 - C 6 Y, SHELL 35, AO 131 0.7095E-03 - C 1 Z, SHELL 5, AO 17 0.6984E-03 - C 5 Z, SHELL 29, AO 109 0.5861E-03 - C 3 Y, SHELL 17, AO 62 0.5445E-03 - C 2 Z, SHELL 11, AO 40 0.5372E-03 - C 4 Z, SHELL 23, AO 86 0.2886E-03 - C 3 Z, SHELL 17, AO 63 0.5740E-04 - C 11 S, SHELL 57, AO 176 0.4418E-04 - C 6 S, SHELL 35, AO 129 0.3586E-04 - C 2 S, SHELL 11, AO 37 0.3533E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3353E-04 - C 1 S, SHELL 5, AO 14 0.3312E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332572214 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.69 , TOTAL = 1151.4 SECONDS ( 19.2 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 1122.3 SECONDS ( 18.7 MIN) CPU UTILIZATION: STEP = 99.30%, TOTAL = 102.59% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308965744 -273.308965744 0.011654146 0.000434907 0.000000000 1.000000000 2 1 0 -273.308978275 -0.000012532 0.002868190 0.000069757 0.000000000 1.000000000 3 2 0 -273.308979206 -0.000000931 0.001329405 0.000019795 0.000000000 1.000000000 4 3 0 -273.308979253 -0.000000046 0.000235456 0.000005769 0.000000000 1.000000000 5 4 0 -273.308979257 -0.000000004 0.000081958 0.000001510 0.000000000 1.000000000 6 5 0 -273.308979257 0.000000000 0.000012027 0.000000312 0.000000000 1.000000000 7 6 0 -273.308979257 0.000000000 0.000006273 0.000000188 0.000000000 1.000000000 8 7 0 -273.308979257 0.000000000 0.000001745 0.000000026 0.000000000 1.000000000 9 8 0 -273.308979257 0.000000000 0.000000206 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.44 SECONDS ( 1.83 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089792571 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.54 , TOTAL = 1167.9 SECONDS ( 19.5 MIN) WALL CLOCK TIME: STEP = 17.42 , TOTAL = 1139.7 SECONDS ( 19.0 MIN) CPU UTILIZATION: STEP = 94.95%, TOTAL = 102.47% Smallest alpha-alpha delta epsilon is: 0.49075599 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089792571 E(1)= 0.0 E(2)= -1.0706615468 E(MP2)= -274.3796408039 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.55 , TOTAL = 1194.5 SECONDS ( 19.9 MIN) WALL CLOCK TIME: STEP = 25.65 , TOTAL = 1165.4 SECONDS ( 19.4 MIN) CPU UTILIZATION: STEP = 103.50%, TOTAL = 102.50% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.00 , TOTAL = 1216.5 SECONDS ( 20.3 MIN) WALL CLOCK TIME: STEP = 19.51 , TOTAL = 1184.9 SECONDS ( 19.7 MIN) CPU UTILIZATION: STEP = 112.72%, TOTAL = 102.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1216.6 SECONDS ( 20.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1185.1 SECONDS ( 19.8 MIN) CPU UTILIZATION: STEP = 99.29%, TOTAL = 102.66% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.65 , TOTAL = 1237.3 SECONDS ( 20.6 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 1205.3 SECONDS ( 20.1 MIN) CPU UTILIZATION: STEP = 102.16%, TOTAL = 102.66% $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -274.3796408039 4.814057049E-06-4.665065182E-04 4.784468164E-03 4.315131800E-04 7.110894649E-05 -1.894149827E-03-1.362700679E-04 3.433787612E-05-1.305886810E-04 1.386213838E-04 -4.152729294E-05-5.061569452E-06-8.804602009E-05 8.119313929E-05 7.482615427E-05 -6.991004438E-05-4.567946655E-04-1.108178858E-03-4.390109091E-04 9.554644750E-04 -1.005702522E-03 1.824718954E-04-8.351438121E-06-4.230708785E-04-1.565251839E-06 -1.069116187E-05-6.196130486E-05 4.775759872E-05 5.568004079E-06-1.159558680E-04 8.586291518E-05 2.532645010E-05-9.459994867E-05 6.483987753E-06-4.860588111E-06 -3.069859939E-05-2.462760469E-06 1.311920539E-05-1.618696102E-05-1.252060647E-05 4.417341934E-06 2.332664539E-05-4.736358572E-06 5.849928869E-05-3.959218245E-05 1.224910404E-05 3.130743842E-05 5.469311296E-05 7.651004372E-06-2.541381751E-06 7.196517477E-05-1.327140592E-04-2.854922381E-04-1.338193595E-04-9.809221419E-06 -5.118036601E-06 9.770031886E-06-1.806856332E-05-5.014788605E-07 2.255733399E-05 -2.311263036E-06 2.042635724E-06 1.795994114E-05 -8.174074589E-02-4.256050503E-04 8.663668086E-02 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.339695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 1237.3 SECONDS ( 20.6 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1205.3 SECONDS ( 20.1 MIN) CPU UTILIZATION: STEP = 89.81%, TOTAL = 102.65% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61902E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6083 - H 12 Y, SHELL 62, AO 190 0.5950 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5931 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5718 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5639 - H 9 Y, SHELL 48, AO 155 0.5634 - H 8 Y, SHELL 44, AO 149 0.5633 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5355 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4541 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4388 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4344 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4308 - C 2 XZ, SHELL 12, AO 45 0.4307 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4193 - C 2 X, SHELL 8, AO 26 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4114 - C 2 Y, SHELL 8, AO 27 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4096 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4075 - C 3 Y, SHELL 14, AO 50 0.4073 - C 2 Z, SHELL 8, AO 28 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4010 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3797 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3753 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3635 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3407 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3102 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 13 S, SHELL 63, AO 192 0.3044 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2959 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1946 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1447 - H 9 X, SHELL 48, AO 154 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1198 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1179 - C 3 YY, SHELL 18, AO 65 0.1179 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1109 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1095 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9840E-01 - C 6 ZZ, SHELL 36, AO 135 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9724E-01 - C 2 XX, SHELL 12, AO 41 0.9427E-01 - C 3 Y, SHELL 15, AO 54 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8655E-01 - C 3 Z, SHELL 15, AO 55 0.8601E-01 - C 1 Z, SHELL 3, AO 9 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8430E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7691E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7524E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7280E-01 - C 2 Y, SHELL 9, AO 31 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7196E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6454E-01 - C 2 X, SHELL 9, AO 30 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3540E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2824E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2330E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2300E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2128E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1604E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1523E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1404E-01 - C 2 X, SHELL 10, AO 34 0.1358E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1297E-01 - C 1 Y, SHELL 4, AO 12 0.1295E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1208E-01 - C 2 Z, SHELL 10, AO 36 0.1195E-01 - C 4 Z, SHELL 22, AO 82 0.1181E-01 - C 6 Z, SHELL 34, AO 128 0.1147E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - C 2 Y, SHELL 10, AO 35 0.1118E-01 - H 20 S, SHELL 93, AO 236 0.1109E-01 - C 3 X, SHELL 16, AO 57 0.1106E-01 - C 4 Y, SHELL 22, AO 81 0.8391E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.8005E-02 - H 7 S, SHELL 39, AO 141 0.7707E-02 - H 14 S, SHELL 69, AO 200 0.7680E-02 - H 10 S, SHELL 51, AO 159 0.7626E-02 - H 17 S, SHELL 81, AO 218 0.7134E-02 - C 3 Z, SHELL 16, AO 59 0.6977E-02 - H 21 S, SHELL 97, AO 242 0.6541E-02 - H 13 S, SHELL 65, AO 194 0.6527E-02 - H 16 S, SHELL 77, AO 212 0.6515E-02 - H 8 S, SHELL 43, AO 147 0.6493E-02 - H 9 S, SHELL 47, AO 153 0.6223E-02 - H 12 S, SHELL 61, AO 188 0.3810E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3178E-02 - C 1 X, SHELL 5, AO 15 0.2910E-02 - C 6 X, SHELL 35, AO 130 0.2565E-02 - C 4 X, SHELL 23, AO 84 0.2531E-02 - C 2 X, SHELL 11, AO 38 0.2209E-02 - C 6 S, SHELL 34, AO 125 0.2125E-02 - C 1 S, SHELL 4, AO 10 0.2116E-02 - C 5 S, SHELL 28, AO 102 0.2055E-02 - C 2 S, SHELL 10, AO 33 0.2049E-02 - C 4 S, SHELL 22, AO 79 0.1829E-02 - C 3 S, SHELL 16, AO 56 0.1569E-02 - C 6 Z, SHELL 35, AO 132 0.1514E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 1 Y, SHELL 5, AO 16 0.1247E-02 - C 5 Y, SHELL 29, AO 108 0.1232E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9425E-03 - C 11 Z, SHELL 57, AO 179 0.9209E-03 - C 6 Y, SHELL 35, AO 131 0.7041E-03 - C 1 Z, SHELL 5, AO 17 0.6995E-03 - C 5 Z, SHELL 29, AO 109 0.5906E-03 - C 3 Y, SHELL 17, AO 62 0.5423E-03 - C 2 Z, SHELL 11, AO 40 0.5379E-03 - C 4 Z, SHELL 23, AO 86 0.2871E-03 - C 3 Z, SHELL 17, AO 63 0.5716E-04 - C 11 S, SHELL 57, AO 176 0.4428E-04 - C 6 S, SHELL 35, AO 129 0.3534E-04 - C 2 S, SHELL 11, AO 37 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3357E-04 - C 3 S, SHELL 17, AO 60 0.3310E-04 - C 1 S, SHELL 5, AO 14 0.3306E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332629267 66554 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 1247.0 SECONDS ( 20.8 MIN) WALL CLOCK TIME: STEP = 9.77 , TOTAL = 1215.1 SECONDS ( 20.3 MIN) CPU UTILIZATION: STEP = 99.04%, TOTAL = 102.63% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308961950 -273.308961950 0.024326863 0.000379009 0.000000000 1.000000000 2 1 0 -273.308977314 -0.000015364 0.006877391 0.000073993 0.000000000 1.000000000 3 2 0 -273.308978891 -0.000001577 0.002847268 0.000021965 0.000000000 1.000000000 4 3 0 -273.308978963 -0.000000072 0.000170149 0.000007812 0.000000000 1.000000000 5 4 0 -273.308978972 -0.000000009 0.000187505 0.000001345 0.000000000 1.000000000 6 5 0 -273.308978972 0.000000000 0.000034851 0.000000640 0.000000000 1.000000000 7 6 0 -273.308978972 0.000000000 0.000009728 0.000000154 0.000000000 1.000000000 8 7 0 -273.308978972 0.000000000 0.000003506 0.000000023 0.000000000 1.000000000 9 8 0 -273.308978972 0.000000000 0.000000717 0.000000009 0.000000000 1.000000000 10 9 0 -273.308978972 0.000000000 0.000000129 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.75 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089789724 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.83 , TOTAL = 1264.8 SECONDS ( 21.1 MIN) WALL CLOCK TIME: STEP = 18.53 , TOTAL = 1233.6 SECONDS ( 20.6 MIN) CPU UTILIZATION: STEP = 96.23%, TOTAL = 102.53% Smallest alpha-alpha delta epsilon is: 0.48975890 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089789724 E(1)= 0.0 E(2)= -1.0706553663 E(MP2)= -274.3796343388 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.22 , TOTAL = 1291.0 SECONDS ( 21.5 MIN) WALL CLOCK TIME: STEP = 25.40 , TOTAL = 1259.0 SECONDS ( 21.0 MIN) CPU UTILIZATION: STEP = 103.22%, TOTAL = 102.54% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.68 , TOTAL = 1312.7 SECONDS ( 21.9 MIN) WALL CLOCK TIME: STEP = 19.09 , TOTAL = 1278.1 SECONDS ( 21.3 MIN) CPU UTILIZATION: STEP = 113.59%, TOTAL = 102.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1312.9 SECONDS ( 21.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1278.2 SECONDS ( 21.3 MIN) CPU UTILIZATION: STEP = 99.08%, TOTAL = 102.71% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.55 , TOTAL = 1333.4 SECONDS ( 22.2 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 1298.4 SECONDS ( 21.6 MIN) CPU UTILIZATION: STEP = 101.90%, TOTAL = 102.70% $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -274.3796343388 -1.027910971E-03 5.862847619E-05 2.878305068E-04 5.943301176E-03 3.866765414E-04 5.809774485E-05-1.121759870E-03 3.235818017E-04-1.096173913E-04 1.767583195E-04 -1.329931967E-04 3.411033537E-05-1.502232137E-04-3.850750284E-05-2.423907255E-05 1.701686983E-04-4.931815622E-06-1.719563499E-04 3.656617304E-05-1.786803956E-05 -1.539902722E-04-8.301548330E-05-1.864732178E-05 3.975501575E-04-3.046240354E-03 4.206658107E-05 1.674253907E-04-8.623739842E-04-7.984029698E-04-4.044433722E-04 1.237841749E-04-7.425249973E-05-5.373349298E-05-1.280957931E-04 3.063968839E-04 -1.978104235E-04 1.256918472E-06 1.205659150E-08-1.135901760E-05-1.599426398E-05 -2.395612515E-05 1.549960305E-05 8.911897932E-06 1.311091914E-05-2.371045333E-05 1.132289963E-05 3.131799200E-05 5.303571267E-05 3.617938511E-06-2.291394068E-06 6.700040089E-05-9.002316429E-06-3.144299544E-05-2.031375023E-05-1.739849352E-05 -1.042400299E-05 4.356461286E-05-1.795051732E-05 2.147434400E-06 1.554308331E-05 4.277064011E-06-1.022082152E-05 3.151604564E-05 -7.826736936E-02-2.261439427E-04 8.525365483E-02 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.361994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 1333.4 SECONDS ( 22.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1298.4 SECONDS ( 21.6 MIN) CPU UTILIZATION: STEP = 90.17%, TOTAL = 102.70% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61930E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6107 - H 21 Z, SHELL 98, AO 245 0.6077 - H 12 Y, SHELL 62, AO 190 0.5946 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5747 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5650 - H 9 Y, SHELL 48, AO 155 0.5631 - H 8 Y, SHELL 44, AO 149 0.5631 - H 16 Y, SHELL 78, AO 214 0.5494 - H 17 Z, SHELL 82, AO 221 0.5349 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4528 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4369 - C 3 XY, SHELL 18, AO 67 0.4357 - H 10 X, SHELL 52, AO 160 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4339 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4142 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4103 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 3 Y, SHELL 14, AO 50 0.4067 - C 2 Z, SHELL 8, AO 28 0.4006 - C 3 Z, SHELL 14, AO 51 0.3817 - C 2 XY, SHELL 12, AO 44 0.3812 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3704 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3662 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3369 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3108 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3029 - H 12 S, SHELL 59, AO 186 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2934 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1954 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1171 - C 3 YY, SHELL 18, AO 65 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1102 - C 4 YY, SHELL 24, AO 88 0.1102 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9840E-01 - C 6 ZZ, SHELL 36, AO 135 0.9836E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9312E-01 - C 3 Y, SHELL 15, AO 54 0.9255E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8615E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8560E-01 - C 1 Z, SHELL 3, AO 9 0.8387E-01 - C 2 Z, SHELL 9, AO 32 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.7689E-01 - C 6 S, SHELL 33, AO 121 0.7609E-01 - C 1 S, SHELL 3, AO 6 0.7608E-01 - C 5 S, SHELL 27, AO 98 0.7545E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7476E-01 - C 11 Z, SHELL 55, AO 171 0.7232E-01 - C 3 S, SHELL 15, AO 52 0.7227E-01 - C 2 Y, SHELL 9, AO 31 0.7206E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7196E-01 - C 1 Y, SHELL 3, AO 8 0.6775E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6611E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3145E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2824E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2330E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2322E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2203E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2168E-01 - H 9 S, SHELL 46, AO 152 0.2164E-01 - H 13 S, SHELL 64, AO 193 0.2001E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1607E-01 - C 5 X, SHELL 28, AO 103 0.1536E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1421E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1194E-01 - C 4 Z, SHELL 22, AO 82 0.1188E-01 - C 2 Z, SHELL 10, AO 36 0.1180E-01 - C 6 Z, SHELL 34, AO 128 0.1139E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - H 19 S, SHELL 89, AO 230 0.1120E-01 - H 20 S, SHELL 93, AO 236 0.1106E-01 - C 3 X, SHELL 16, AO 57 0.1106E-01 - C 4 Y, SHELL 22, AO 81 0.1104E-01 - C 2 Y, SHELL 10, AO 35 0.8395E-02 - H 18 S, SHELL 85, AO 224 0.8034E-02 - H 15 S, SHELL 73, AO 206 0.8032E-02 - H 7 S, SHELL 39, AO 141 0.7748E-02 - H 10 S, SHELL 51, AO 159 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7631E-02 - H 17 S, SHELL 81, AO 218 0.7099E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6553E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6530E-02 - H 8 S, SHELL 43, AO 147 0.6526E-02 - H 16 S, SHELL 77, AO 212 0.6214E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3195E-02 - C 5 X, SHELL 29, AO 107 0.3194E-02 - C 1 X, SHELL 5, AO 15 0.2911E-02 - C 6 X, SHELL 35, AO 130 0.2560E-02 - C 4 X, SHELL 23, AO 84 0.2537E-02 - C 2 X, SHELL 11, AO 38 0.2209E-02 - C 6 S, SHELL 34, AO 125 0.2117E-02 - C 1 S, SHELL 4, AO 10 0.2116E-02 - C 5 S, SHELL 28, AO 102 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.2040E-02 - C 2 S, SHELL 10, AO 33 0.1811E-02 - C 3 S, SHELL 16, AO 56 0.1569E-02 - C 6 Z, SHELL 35, AO 132 0.1506E-02 - C 3 X, SHELL 17, AO 61 0.1252E-02 - C 1 Y, SHELL 5, AO 16 0.1247E-02 - C 5 Y, SHELL 29, AO 108 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1209E-02 - C 2 Y, SHELL 11, AO 39 0.9441E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.7005E-03 - C 1 Z, SHELL 5, AO 17 0.6992E-03 - C 5 Z, SHELL 29, AO 109 0.5835E-03 - C 3 Y, SHELL 17, AO 62 0.5370E-03 - C 4 Z, SHELL 23, AO 86 0.5316E-03 - C 2 Z, SHELL 11, AO 40 0.2869E-03 - C 3 Z, SHELL 17, AO 63 0.5728E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 4 S, SHELL 23, AO 83 0.3502E-04 - C 2 S, SHELL 11, AO 37 0.3330E-04 - C 3 S, SHELL 17, AO 60 0.3307E-04 - C 1 S, SHELL 5, AO 14 0.3306E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332666117 66561 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 1343.1 SECONDS ( 22.4 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 1308.2 SECONDS ( 21.8 MIN) CPU UTILIZATION: STEP = 98.96%, TOTAL = 102.67% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308885285 -273.308885285 0.004331953 0.000428740 0.000000000 1.000000000 2 1 0 -273.308898545 -0.000013260 0.010912122 0.000069322 0.000000000 1.000000000 3 2 0 -273.308899628 -0.000001083 0.001512807 0.000019122 0.000000000 1.000000000 4 3 0 -273.308899674 -0.000000046 0.000506289 0.000007397 0.000000000 1.000000000 5 4 0 -273.308899680 -0.000000006 0.000198921 0.000001433 0.000000000 1.000000000 6 5 0 -273.308899681 0.000000000 0.000023025 0.000000468 0.000000000 1.000000000 7 6 0 -273.308899681 0.000000000 0.000009992 0.000000163 0.000000000 1.000000000 8 7 0 -273.308899681 0.000000000 0.000002317 0.000000028 0.000000000 1.000000000 9 8 0 -273.308899681 0.000000000 0.000000338 0.000000010 0.000000000 1.000000000 10 9 0 -273.308899681 0.000000000 0.000000171 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.33 SECONDS ( 1.83 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3088996807 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.44 , TOTAL = 1361.5 SECONDS ( 22.7 MIN) WALL CLOCK TIME: STEP = 17.90 , TOTAL = 1326.1 SECONDS ( 22.1 MIN) CPU UTILIZATION: STEP = 103.04%, TOTAL = 102.67% Smallest alpha-alpha delta epsilon is: 0.49009513 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3088996807 E(1)= 0.0 E(2)= -1.0707373322 E(MP2)= -274.3796370129 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.24 , TOTAL = 1387.8 SECONDS ( 23.1 MIN) WALL CLOCK TIME: STEP = 25.76 , TOTAL = 1351.8 SECONDS ( 22.5 MIN) CPU UTILIZATION: STEP = 101.86%, TOTAL = 102.66% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.31 , TOTAL = 1409.1 SECONDS ( 23.5 MIN) WALL CLOCK TIME: STEP = 19.41 , TOTAL = 1371.2 SECONDS ( 22.9 MIN) CPU UTILIZATION: STEP = 109.77%, TOTAL = 102.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1409.2 SECONDS ( 23.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1371.4 SECONDS ( 22.9 MIN) CPU UTILIZATION: STEP = 99.64%, TOTAL = 102.76% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.53 , TOTAL = 1429.7 SECONDS ( 23.8 MIN) WALL CLOCK TIME: STEP = 20.15 , TOTAL = 1391.5 SECONDS ( 23.2 MIN) CPU UTILIZATION: STEP = 101.89%, TOTAL = 102.75% $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -274.3796370129 -1.333515217E-04-7.654484294E-04-2.448137143E-05 4.301439042E-04 5.454234336E-03 4.363837263E-04 1.651256027E-04-1.590648093E-03 5.051611899E-04 2.235507246E-04 -3.679253671E-04 9.280716962E-05-1.390870467E-04-2.366061828E-05-2.391702246E-05 2.078452988E-04-6.096875055E-06-3.594451008E-04-8.030567105E-05-1.679637720E-07 2.573267967E-04 1.045861623E-05-3.499751936E-05 6.230700256E-05 5.335326115E-05 -4.952388300E-04-3.137656191E-05-7.881251799E-04-2.177711605E-03-9.158086597E-04 9.288622707E-05-4.123272610E-06-5.418462201E-05 3.825911813E-06-1.711389927E-05 -2.631917238E-05 6.030126380E-06 3.068983425E-05-2.903321370E-06-2.618915374E-05 -2.505703715E-05-3.351341203E-06 7.331574472E-06 1.781471170E-05-1.681741841E-05 1.095573406E-05 3.106024836E-05 5.429958697E-05 5.848838599E-06 1.085406556E-05 8.237980140E-05-2.242790538E-05-5.466038436E-05-3.591305543E-05-1.155877956E-05 5.243939275E-06-6.473718461E-06-1.618765408E-05 1.046101460E-05 2.729533006E-06 -1.229074535E-07 2.491744534E-06 7.596557528E-06 -8.117602549E-02 1.890003429E-03 8.542294095E-02 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.564378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 1429.8 SECONDS ( 23.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1391.6 SECONDS ( 23.2 MIN) CPU UTILIZATION: STEP = 89.11%, TOTAL = 102.74% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61658E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6171 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6083 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5941 - H 8 Z, SHELL 44, AO 150 0.5931 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5729 - H 9 Z, SHELL 48, AO 156 0.5670 - H 9 Y, SHELL 48, AO 155 0.5664 - H 13 Y, SHELL 66, AO 196 0.5632 - H 16 Y, SHELL 78, AO 214 0.5630 - H 8 Y, SHELL 44, AO 149 0.5494 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4544 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4407 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4339 - H 10 X, SHELL 52, AO 160 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4325 - C 1 XZ, SHELL 6, AO 22 0.4321 - H 15 X, SHELL 74, AO 207 0.4320 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4294 - C 2 XZ, SHELL 12, AO 45 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4192 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4145 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4114 - C 2 Y, SHELL 8, AO 27 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4089 - C 6 Y, SHELL 32, AO 119 0.4084 - C 1 Z, SHELL 2, AO 5 0.4080 - C 11 Z, SHELL 54, AO 167 0.4076 - C 3 Y, SHELL 14, AO 50 0.4070 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4057 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3850 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3750 - C 1 XY, SHELL 6, AO 21 0.3703 - H 15 Z, SHELL 74, AO 209 0.3700 - H 7 Z, SHELL 40, AO 144 0.3612 - H 14 Z, SHELL 70, AO 203 0.3611 - H 10 Z, SHELL 52, AO 162 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3399 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3104 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3064 - H 8 S, SHELL 41, AO 145 0.3057 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2975 - C 1 YZ, SHELL 6, AO 23 0.2930 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2579 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1952 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1923 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1481 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1459 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1182 - C 1 ZZ, SHELL 6, AO 20 0.1180 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1163 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1112 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9881E-01 - C 1 XX, SHELL 6, AO 18 0.9848E-01 - C 2 XX, SHELL 12, AO 41 0.9840E-01 - C 6 ZZ, SHELL 36, AO 135 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9440E-01 - C 3 Y, SHELL 15, AO 54 0.9420E-01 - C 6 Y, SHELL 33, AO 123 0.9261E-01 - C 3 XX, SHELL 18, AO 64 0.9158E-01 - C 11 S, SHELL 55, AO 168 0.8649E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8448E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8252E-01 - C 2 Z, SHELL 9, AO 32 0.7690E-01 - C 6 S, SHELL 33, AO 121 0.7609E-01 - C 5 S, SHELL 27, AO 98 0.7609E-01 - C 1 S, SHELL 3, AO 6 0.7542E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7480E-01 - C 11 Z, SHELL 55, AO 171 0.7303E-01 - C 2 Y, SHELL 9, AO 31 0.7239E-01 - C 3 S, SHELL 15, AO 52 0.7209E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7192E-01 - C 1 Y, SHELL 3, AO 8 0.6795E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6617E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6525E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3539E-01 - C 11 X, SHELL 56, AO 173 0.3156E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 20 S, SHELL 92, AO 235 0.2826E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2328E-01 - H 7 S, SHELL 38, AO 140 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2309E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2203E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2170E-01 - H 9 S, SHELL 46, AO 152 0.2170E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2005E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1598E-01 - C 1 X, SHELL 4, AO 11 0.1541E-01 - C 11 Y, SHELL 57, AO 178 0.1522E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1345E-01 - C 1 Z, SHELL 4, AO 13 0.1293E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1185E-01 - C 2 Z, SHELL 10, AO 36 0.1180E-01 - C 6 Z, SHELL 34, AO 128 0.1149E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1118E-01 - C 3 X, SHELL 16, AO 57 0.1113E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8384E-02 - H 18 S, SHELL 85, AO 224 0.8035E-02 - H 15 S, SHELL 73, AO 206 0.8020E-02 - H 7 S, SHELL 39, AO 141 0.7734E-02 - H 10 S, SHELL 51, AO 159 0.7712E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7107E-02 - C 3 Z, SHELL 16, AO 59 0.6978E-02 - H 21 S, SHELL 97, AO 242 0.6553E-02 - H 9 S, SHELL 47, AO 153 0.6551E-02 - H 13 S, SHELL 65, AO 194 0.6526E-02 - H 16 S, SHELL 77, AO 212 0.6519E-02 - H 8 S, SHELL 43, AO 147 0.6232E-02 - H 12 S, SHELL 61, AO 188 0.3815E-02 - C 11 S, SHELL 56, AO 172 0.3197E-02 - C 5 X, SHELL 29, AO 107 0.3169E-02 - C 1 X, SHELL 5, AO 15 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2560E-02 - C 4 X, SHELL 23, AO 84 0.2550E-02 - C 2 X, SHELL 11, AO 38 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2118E-02 - C 5 S, SHELL 28, AO 102 0.2103E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2047E-02 - C 2 S, SHELL 10, AO 33 0.1828E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1519E-02 - C 3 X, SHELL 17, AO 61 0.1248E-02 - C 5 Y, SHELL 29, AO 108 0.1247E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9448E-03 - C 11 Z, SHELL 57, AO 179 0.9183E-03 - C 6 Y, SHELL 35, AO 131 0.6985E-03 - C 5 Z, SHELL 29, AO 109 0.6934E-03 - C 1 Z, SHELL 5, AO 17 0.5883E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.5329E-03 - C 2 Z, SHELL 11, AO 40 0.2873E-03 - C 3 Z, SHELL 17, AO 63 0.5732E-04 - C 11 S, SHELL 57, AO 176 0.4430E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3516E-04 - C 2 S, SHELL 11, AO 37 0.3363E-04 - C 3 S, SHELL 17, AO 60 0.3310E-04 - C 5 S, SHELL 29, AO 106 0.3281E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332651484 66558 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 1439.4 SECONDS ( 24.0 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 1401.3 SECONDS ( 23.4 MIN) CPU UTILIZATION: STEP = 98.79%, TOTAL = 102.72% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308917293 -273.308917293 0.004614310 0.000423423 0.000000000 1.000000000 2 1 0 -273.308929932 -0.000012638 0.008538060 0.000065996 0.000000000 1.000000000 3 2 0 -273.308930843 -0.000000912 0.000660150 0.000021203 0.000000000 1.000000000 4 3 0 -273.308930889 -0.000000045 0.000462134 0.000004908 0.000000000 1.000000000 5 4 0 -273.308930894 -0.000000005 0.000141453 0.000001447 0.000000000 1.000000000 6 5 0 -273.308930894 0.000000000 0.000008930 0.000000439 0.000000000 1.000000000 7 6 0 -273.308930894 0.000000000 0.000006204 0.000000116 0.000000000 1.000000000 8 7 0 -273.308930894 0.000000000 0.000001852 0.000000026 0.000000000 1.000000000 9 8 0 -273.308930894 0.000000000 0.000000360 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.80 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089308939 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.89 , TOTAL = 1456.3 SECONDS ( 24.3 MIN) WALL CLOCK TIME: STEP = 17.43 , TOTAL = 1418.8 SECONDS ( 23.6 MIN) CPU UTILIZATION: STEP = 96.93%, TOTAL = 102.65% Smallest alpha-alpha delta epsilon is: 0.48949911 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089308939 E(1)= 0.0 E(2)= -1.0707091738 E(MP2)= -274.3796400677 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.19 , TOTAL = 1482.5 SECONDS ( 24.7 MIN) WALL CLOCK TIME: STEP = 25.30 , TOTAL = 1444.1 SECONDS ( 24.1 MIN) CPU UTILIZATION: STEP = 103.53%, TOTAL = 102.66% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.17 , TOTAL = 1505.7 SECONDS ( 25.1 MIN) WALL CLOCK TIME: STEP = 21.51 , TOTAL = 1465.6 SECONDS ( 24.4 MIN) CPU UTILIZATION: STEP = 107.70%, TOTAL = 102.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1505.8 SECONDS ( 25.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1465.7 SECONDS ( 24.4 MIN) CPU UTILIZATION: STEP = 99.55%, TOTAL = 102.74% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 1526.4 SECONDS ( 25.4 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 1485.9 SECONDS ( 24.8 MIN) CPU UTILIZATION: STEP = 102.09%, TOTAL = 102.73% $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -274.3796400677 1.945022460E-04 4.863876345E-05-1.954815015E-03 1.876278412E-04 5.428868231E-04 4.928597540E-03-3.449012233E-04 3.592411092E-04-9.207950420E-04 1.918142771E-04 -1.537865293E-04 7.123151234E-05-1.434740237E-04-3.749994815E-05-1.263665979E-05 1.668861582E-04-6.993623605E-05-2.616864564E-04 6.517584692E-05-2.966843402E-05 -1.707264666E-04 1.159620776E-05-3.248107854E-05 2.960743502E-06 1.803402846E-04 -3.311268795E-05-4.859536928E-04-4.452590172E-04-9.699781489E-04-9.655892338E-04 -2.550092771E-05 3.092516528E-04-3.145359796E-04 6.128646519E-06 1.574153509E-05 -4.866811269E-05-1.937894146E-06 1.454533518E-05-1.310113817E-05-2.513765805E-05 -3.171279487E-05 1.017267210E-05 7.158756124E-06 2.000405121E-05-2.674200594E-05 9.620884629E-06 3.252510652E-05 5.135019292E-05 4.728246179E-06 1.624588158E-05 8.859395111E-05-8.862970578E-06-1.613499794E-05 2.381760069E-07 1.693124477E-06 5.983637082E-06-5.144198933E-05-2.092520335E-05 8.107680602E-06 3.557847776E-05 -1.127360177E-05 1.139280681E-06 3.796852431E-05 -8.174640093E-02 8.237315520E-04 8.543106506E-02 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.610181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 1526.4 SECONDS ( 25.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1485.9 SECONDS ( 24.8 MIN) CPU UTILIZATION: STEP = 89.98%, TOTAL = 102.73% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62130E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6106 - H 12 Y, SHELL 62, AO 190 0.6099 - H 21 Z, SHELL 98, AO 245 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5929 - H 21 Y, SHELL 98, AO 244 0.5745 - H 13 Z, SHELL 66, AO 197 0.5745 - H 9 Z, SHELL 48, AO 156 0.5659 - H 13 Y, SHELL 66, AO 196 0.5659 - H 9 Y, SHELL 48, AO 155 0.5631 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5494 - H 17 Z, SHELL 82, AO 221 0.5374 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4559 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4400 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4332 - C 2 XZ, SHELL 12, AO 45 0.4331 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4146 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4106 - C 4 Y, SHELL 20, AO 73 0.4106 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4076 - C 11 Z, SHELL 54, AO 167 0.4074 - C 11 XZ, SHELL 58, AO 184 0.4067 - C 4 Z, SHELL 20, AO 74 0.4067 - C 2 Z, SHELL 8, AO 28 0.4066 - C 3 Y, SHELL 14, AO 50 0.4003 - C 3 Z, SHELL 14, AO 51 0.3814 - C 4 XY, SHELL 24, AO 90 0.3814 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3521 - C 11 XY, SHELL 58, AO 183 0.3363 - C 3 YZ, SHELL 18, AO 69 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3039 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2917 - C 4 YZ, SHELL 24, AO 92 0.2917 - C 2 YZ, SHELL 12, AO 46 0.2577 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1490 - H 12 X, SHELL 62, AO 189 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1253 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1171 - C 3 YY, SHELL 18, AO 65 0.1137 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1101 - C 4 YY, SHELL 24, AO 88 0.1101 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9841E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9365E-01 - C 3 XX, SHELL 18, AO 64 0.9304E-01 - C 3 Y, SHELL 15, AO 54 0.9158E-01 - C 11 S, SHELL 55, AO 168 0.8577E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8561E-01 - C 1 Z, SHELL 3, AO 9 0.8357E-01 - C 4 Z, SHELL 21, AO 78 0.8357E-01 - C 2 Z, SHELL 9, AO 32 0.7694E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7449E-01 - C 11 Z, SHELL 55, AO 171 0.7257E-01 - C 3 S, SHELL 15, AO 52 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7182E-01 - C 4 Y, SHELL 21, AO 77 0.7181E-01 - C 2 Y, SHELL 9, AO 31 0.6927E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6593E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6158E-01 - C 11 Y, SHELL 55, AO 170 0.3537E-01 - C 11 X, SHELL 56, AO 173 0.3147E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 19 S, SHELL 88, AO 229 0.2826E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2164E-01 - H 13 S, SHELL 64, AO 193 0.2164E-01 - H 9 S, SHELL 46, AO 152 0.2038E-01 - H 12 S, SHELL 60, AO 187 0.1925E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1535E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1431E-01 - C 2 X, SHELL 10, AO 34 0.1430E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1303E-01 - C 11 X, SHELL 57, AO 177 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1181E-01 - C 6 Z, SHELL 34, AO 128 0.1129E-01 - C 3 X, SHELL 16, AO 57 0.1126E-01 - C 3 Y, SHELL 16, AO 58 0.1125E-01 - H 19 S, SHELL 89, AO 230 0.1125E-01 - H 20 S, SHELL 93, AO 236 0.1104E-01 - C 4 Y, SHELL 22, AO 81 0.1103E-01 - C 2 Y, SHELL 10, AO 35 0.8380E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8040E-02 - H 15 S, SHELL 73, AO 206 0.7714E-02 - H 10 S, SHELL 51, AO 159 0.7714E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7016E-02 - C 3 Z, SHELL 16, AO 59 0.6972E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6538E-02 - H 8 S, SHELL 43, AO 147 0.6538E-02 - H 16 S, SHELL 77, AO 212 0.6284E-02 - H 12 S, SHELL 61, AO 188 0.3796E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2900E-02 - C 6 X, SHELL 35, AO 130 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2215E-02 - C 6 S, SHELL 34, AO 125 0.2122E-02 - C 5 S, SHELL 28, AO 102 0.2122E-02 - C 1 S, SHELL 4, AO 10 0.2043E-02 - C 4 S, SHELL 22, AO 79 0.2043E-02 - C 2 S, SHELL 10, AO 33 0.1819E-02 - C 3 S, SHELL 16, AO 56 0.1579E-02 - C 6 Z, SHELL 35, AO 132 0.1524E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1211E-02 - C 4 Y, SHELL 23, AO 85 0.1210E-02 - C 2 Y, SHELL 11, AO 39 0.9419E-03 - C 11 Z, SHELL 57, AO 179 0.9190E-03 - C 6 Y, SHELL 35, AO 131 0.6993E-03 - C 5 Z, SHELL 29, AO 109 0.6993E-03 - C 1 Z, SHELL 5, AO 17 0.5711E-03 - C 3 Y, SHELL 17, AO 62 0.5382E-03 - C 4 Z, SHELL 23, AO 86 0.5382E-03 - C 2 Z, SHELL 11, AO 40 0.2840E-03 - C 3 Z, SHELL 17, AO 63 0.5705E-04 - C 11 S, SHELL 57, AO 176 0.4437E-04 - C 6 S, SHELL 35, AO 129 0.3515E-04 - C 4 S, SHELL 23, AO 83 0.3515E-04 - C 2 S, SHELL 11, AO 37 0.3345E-04 - C 3 S, SHELL 17, AO 60 0.3327E-04 - C 5 S, SHELL 29, AO 106 0.3327E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332565588 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 1536.1 SECONDS ( 25.6 MIN) WALL CLOCK TIME: STEP = 9.78 , TOTAL = 1495.7 SECONDS ( 24.9 MIN) CPU UTILIZATION: STEP = 98.94%, TOTAL = 102.70% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308881047 -273.308881047 0.013553525 0.000518930 0.000000000 1.000000000 2 1 0 -273.308897988 -0.000016941 0.018102169 0.000104832 0.000000000 1.000000000 3 2 0 -273.308899672 -0.000001684 0.000613697 0.000027719 0.000000000 1.000000000 4 3 0 -273.308899754 -0.000000082 0.000336229 0.000011723 0.000000000 1.000000000 5 4 0 -273.308899765 -0.000000011 0.000148631 0.000002349 0.000000000 1.000000000 6 5 0 -273.308899766 -0.000000001 0.000011912 0.000000768 0.000000000 1.000000000 7 6 0 -273.308899766 0.000000000 0.000005288 0.000000180 0.000000000 1.000000000 8 7 0 -273.308899766 0.000000000 0.000001918 0.000000043 0.000000000 1.000000000 9 8 0 -273.308899766 0.000000000 0.000000290 0.000000017 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.52 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3088997658 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.61 , TOTAL = 1552.7 SECONDS ( 25.9 MIN) WALL CLOCK TIME: STEP = 17.91 , TOTAL = 1513.6 SECONDS ( 25.2 MIN) CPU UTILIZATION: STEP = 92.75%, TOTAL = 102.58% Smallest alpha-alpha delta epsilon is: 0.49075495 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3088997658 E(1)= 0.0 E(2)= -1.0707367392 E(MP2)= -274.3796365050 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.58 , TOTAL = 1579.3 SECONDS ( 26.3 MIN) WALL CLOCK TIME: STEP = 25.42 , TOTAL = 1539.0 SECONDS ( 25.7 MIN) CPU UTILIZATION: STEP = 104.58%, TOTAL = 102.62% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.56 , TOTAL = 1602.8 SECONDS ( 26.7 MIN) WALL CLOCK TIME: STEP = 20.68 , TOTAL = 1559.7 SECONDS ( 26.0 MIN) CPU UTILIZATION: STEP = 113.91%, TOTAL = 102.77% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1603.0 SECONDS ( 26.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1559.8 SECONDS ( 26.0 MIN) CPU UTILIZATION: STEP = 99.31%, TOTAL = 102.77% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 1623.6 SECONDS ( 27.1 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 1580.1 SECONDS ( 26.3 MIN) CPU UTILIZATION: STEP = 102.06%, TOTAL = 102.76% $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -274.3796365050 -9.852249760E-05-3.629219355E-05-3.915355399E-06-8.347045324E-04 3.837820690E-04 -1.993462448E-04 5.763202245E-03-2.614449168E-05-3.620191377E-05-8.164441433E-04 -3.671910468E-04-2.119681438E-04-1.128934788E-04 3.603012651E-05 9.729613801E-06 1.290793940E-04-6.888016659E-06-5.984122427E-05 4.099281604E-06-1.604758952E-05 1.234847307E-05 1.083040279E-05-3.820727768E-05 6.442955585E-05-1.472159514E-04 2.788522107E-04-1.804048536E-04 2.667226639E-05-1.285916665E-04 9.380840865E-05 -8.094808802E-04 7.097545663E-06 2.489644711E-04-2.912786755E-03 9.855103702E-06 5.937543646E-05-1.488362276E-04-2.785071852E-04-1.818565821E-04 2.374498136E-05 1.262439757E-04 9.044614780E-05 4.898074504E-06 1.664510229E-05 1.052492102E-05 1.175462483E-05 3.987552816E-05 6.599858862E-05 2.064975202E-06 1.385835713E-07 8.076506920E-05-1.563260656E-06-8.860932275E-07 1.283646886E-06 1.294687637E-05 -5.158684086E-06-1.167975556E-04 1.083234177E-05 4.738433053E-06-1.102257600E-04 -1.176777354E-04 6.555674464E-07 3.628832989E-04 -7.897445600E-02 9.824010260E-06 8.550437872E-02 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.010004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 1623.7 SECONDS ( 27.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1580.1 SECONDS ( 26.3 MIN) CPU UTILIZATION: STEP = 133.87%, TOTAL = 102.76% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62465E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5750 - H 9 Z, SHELL 48, AO 156 0.5746 - H 13 Z, SHELL 66, AO 197 0.5666 - H 9 Y, SHELL 48, AO 155 0.5661 - H 13 Y, SHELL 66, AO 196 0.5633 - H 8 Y, SHELL 44, AO 149 0.5630 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4344 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4316 - C 4 XZ, SHELL 24, AO 91 0.4316 - H 10 X, SHELL 52, AO 160 0.4314 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4198 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4193 - C 4 X, SHELL 20, AO 72 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4114 - C 2 Y, SHELL 8, AO 27 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4105 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4071 - C 2 Z, SHELL 8, AO 28 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4065 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3827 - C 2 XY, SHELL 12, AO 44 0.3797 - C 4 XY, SHELL 24, AO 90 0.3754 - C 1 XY, SHELL 6, AO 21 0.3754 - C 5 XY, SHELL 30, AO 113 0.3703 - H 7 Z, SHELL 40, AO 144 0.3702 - H 15 Z, SHELL 74, AO 209 0.3614 - H 10 Z, SHELL 52, AO 162 0.3611 - H 14 Z, SHELL 70, AO 203 0.3602 - H 20 Z, SHELL 94, AO 239 0.3599 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3100 - H 10 S, SHELL 49, AO 157 0.3098 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2946 - C 2 YZ, SHELL 12, AO 46 0.2911 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1930 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1477 - H 13 X, SHELL 66, AO 195 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1176 - C 2 ZZ, SHELL 12, AO 43 0.1173 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1106 - C 2 YY, SHELL 12, AO 42 0.1099 - C 4 YY, SHELL 24, AO 88 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9837E-01 - C 2 XX, SHELL 12, AO 41 0.9832E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9383E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8564E-01 - C 1 Z, SHELL 3, AO 9 0.8560E-01 - C 5 Z, SHELL 27, AO 101 0.8394E-01 - C 2 Z, SHELL 9, AO 32 0.8339E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7253E-01 - C 2 Y, SHELL 9, AO 31 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7161E-01 - C 4 Y, SHELL 21, AO 77 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6606E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6581E-01 - C 4 X, SHELL 21, AO 76 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2333E-01 - H 7 S, SHELL 38, AO 140 0.2330E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2291E-01 - H 10 S, SHELL 50, AO 158 0.2286E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2171E-01 - H 16 S, SHELL 76, AO 211 0.2167E-01 - H 9 S, SHELL 46, AO 152 0.2163E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1612E-01 - C 1 X, SHELL 4, AO 11 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1434E-01 - C 2 X, SHELL 10, AO 34 0.1423E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1297E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1199E-01 - C 2 Z, SHELL 10, AO 36 0.1194E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1111E-01 - C 2 Y, SHELL 10, AO 35 0.1103E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8041E-02 - H 7 S, SHELL 39, AO 141 0.8036E-02 - H 15 S, SHELL 73, AO 206 0.7729E-02 - H 10 S, SHELL 51, AO 159 0.7682E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6563E-02 - H 9 S, SHELL 47, AO 153 0.6536E-02 - H 13 S, SHELL 65, AO 194 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2575E-02 - C 2 X, SHELL 11, AO 38 0.2539E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2118E-02 - C 1 S, SHELL 4, AO 10 0.2064E-02 - C 2 S, SHELL 10, AO 33 0.2038E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1209E-02 - C 4 Y, SHELL 23, AO 85 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3556E-04 - C 2 S, SHELL 11, AO 37 0.3505E-04 - C 4 S, SHELL 23, AO 83 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3323E-04 - C 5 S, SHELL 29, AO 106 0.3309E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 333329433 66694 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 1633.3 SECONDS ( 27.2 MIN) WALL CLOCK TIME: STEP = 9.77 , TOTAL = 1589.9 SECONDS ( 26.5 MIN) CPU UTILIZATION: STEP = 98.84%, TOTAL = 102.73% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308939171 -273.308939171 0.039186713 0.000546281 0.000000000 1.000000000 2 1 0 -273.308953756 -0.000014584 0.007549920 0.000103602 0.000000000 1.000000000 3 2 0 -273.308954761 -0.000001005 0.001589373 0.000025162 0.000000000 1.000000000 4 3 0 -273.308954812 -0.000000051 0.000467277 0.000006799 0.000000000 1.000000000 5 4 0 -273.308954817 -0.000000005 0.000082839 0.000001706 0.000000000 1.000000000 6 5 0 -273.308954817 0.000000000 0.000014646 0.000000465 0.000000000 1.000000000 7 6 0 -273.308954817 0.000000000 0.000006531 0.000000107 0.000000000 1.000000000 8 7 0 -273.308954817 0.000000000 0.000001698 0.000000049 0.000000000 1.000000000 9 8 0 -273.308954817 0.000000000 0.000000654 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.80 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089548173 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.89 , TOTAL = 1650.2 SECONDS ( 27.5 MIN) WALL CLOCK TIME: STEP = 17.84 , TOTAL = 1607.7 SECONDS ( 26.8 MIN) CPU UTILIZATION: STEP = 94.70%, TOTAL = 102.64% Smallest alpha-alpha delta epsilon is: 0.48997333 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089548173 E(1)= 0.0 E(2)= -1.0706850834 E(MP2)= -274.3796399008 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.32 , TOTAL = 1676.5 SECONDS ( 27.9 MIN) WALL CLOCK TIME: STEP = 25.48 , TOTAL = 1633.2 SECONDS ( 27.2 MIN) CPU UTILIZATION: STEP = 103.29%, TOTAL = 102.65% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.87 , TOTAL = 1701.4 SECONDS ( 28.4 MIN) WALL CLOCK TIME: STEP = 21.98 , TOTAL = 1655.2 SECONDS ( 27.6 MIN) CPU UTILIZATION: STEP = 113.15%, TOTAL = 102.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1701.5 SECONDS ( 28.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1655.3 SECONDS ( 27.6 MIN) CPU UTILIZATION: STEP = 99.69%, TOTAL = 102.79% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.45 , TOTAL = 1722.0 SECONDS ( 28.7 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 1675.5 SECONDS ( 27.9 MIN) CPU UTILIZATION: STEP = 101.32%, TOTAL = 102.78% $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -274.3796399008 -1.406493974E-04 6.184418197E-05 2.478652974E-05 4.552513538E-04-1.488810649E-03 3.460534042E-04-1.428915220E-04 4.832650847E-03 1.036490929E-04-2.186626249E-04 -1.613232935E-03-4.190224217E-04-1.365548889E-04-3.362676930E-05-8.656563504E-05 1.313151029E-04 7.750215041E-06-5.231073791E-05 1.183862686E-05-2.981159625E-06 -4.602209956E-05 1.045896508E-05-2.943263062E-05 4.074644372E-05 1.073140253E-06 -4.724591280E-05 2.036686366E-06 1.068122222E-04-2.455230446E-04 1.646877099E-04 9.142871168E-05-7.672219828E-04-9.591355165E-05-5.390068000E-06-4.501429040E-04 -4.092699936E-05-6.621182401E-06-1.978125207E-05-2.902980237E-05-1.296365475E-04 -2.244467836E-04-1.094593447E-04 3.176274167E-06 2.451274567E-05 1.453426436E-06 7.270089178E-06 3.292641179E-05 6.445327842E-05-5.620245756E-07-1.700608089E-06 7.925806211E-05-3.612052222E-06-1.055515135E-05-7.854699543E-07-1.072647131E-04 -7.392850508E-06 2.825103338E-04 7.587205936E-05-5.328600550E-06-2.486007110E-04 -2.651524238E-06-1.226116613E-05 1.900180373E-05 -8.166577604E-02 1.274852445E-03 8.503704933E-02 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.925631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 1722.0 SECONDS ( 28.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1675.5 SECONDS ( 27.9 MIN) CPU UTILIZATION: STEP = 90.19%, TOTAL = 102.78% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61834E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6114 - H 21 Z, SHELL 98, AO 245 0.6070 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5747 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5661 - H 13 Y, SHELL 66, AO 196 0.5661 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5494 - H 17 Z, SHELL 82, AO 221 0.5357 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4577 - C 3 XZ, SHELL 18, AO 68 0.4432 - H 19 X, SHELL 90, AO 231 0.4430 - H 20 X, SHELL 94, AO 237 0.4355 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4328 - C 6 XY, SHELL 36, AO 136 0.4328 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4314 - H 10 X, SHELL 52, AO 160 0.4238 - C 11 Y, SHELL 54, AO 166 0.4236 - C 11 X, SHELL 54, AO 165 0.4194 - C 2 X, SHELL 8, AO 26 0.4194 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4143 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4105 - C 4 Y, SHELL 20, AO 73 0.4104 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 11 XZ, SHELL 58, AO 184 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4088 - C 11 Z, SHELL 54, AO 167 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4064 - C 3 Y, SHELL 14, AO 50 0.4017 - C 3 Z, SHELL 14, AO 51 0.3799 - C 4 XY, SHELL 24, AO 90 0.3799 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3611 - H 14 Z, SHELL 70, AO 203 0.3603 - H 20 Z, SHELL 94, AO 239 0.3603 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3524 - C 11 XY, SHELL 58, AO 183 0.3385 - C 3 YZ, SHELL 18, AO 69 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3098 - H 10 S, SHELL 49, AO 157 0.3098 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3029 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2923 - C 4 YZ, SHELL 24, AO 92 0.2923 - C 2 YZ, SHELL 12, AO 46 0.2580 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2009 - H 20 Y, SHELL 94, AO 238 0.2009 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1928 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1457 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1270 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1168 - C 3 YY, SHELL 18, AO 65 0.1153 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1100 - C 4 YY, SHELL 24, AO 88 0.1100 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9833E-01 - C 2 XX, SHELL 12, AO 41 0.9833E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9277E-01 - C 3 Y, SHELL 15, AO 54 0.9252E-01 - C 3 XX, SHELL 18, AO 64 0.9153E-01 - C 11 S, SHELL 55, AO 168 0.8745E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8561E-01 - C 1 Z, SHELL 3, AO 9 0.8362E-01 - C 4 Z, SHELL 21, AO 78 0.8362E-01 - C 2 Z, SHELL 9, AO 32 0.7691E-01 - C 6 S, SHELL 33, AO 121 0.7607E-01 - C 1 S, SHELL 3, AO 6 0.7607E-01 - C 5 S, SHELL 27, AO 98 0.7571E-01 - C 11 Z, SHELL 55, AO 171 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7235E-01 - C 3 S, SHELL 15, AO 52 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7171E-01 - C 4 Y, SHELL 21, AO 77 0.7170E-01 - C 2 Y, SHELL 9, AO 31 0.6778E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6587E-01 - C 2 X, SHELL 9, AO 30 0.6587E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6314E-01 - C 11 X, SHELL 55, AO 169 0.6163E-01 - C 11 Y, SHELL 55, AO 170 0.3546E-01 - C 11 X, SHELL 56, AO 173 0.3155E-01 - C 11 Y, SHELL 56, AO 174 0.2827E-01 - H 19 S, SHELL 88, AO 229 0.2827E-01 - H 20 S, SHELL 92, AO 235 0.2689E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2323E-01 - H 18 S, SHELL 84, AO 223 0.2287E-01 - H 10 S, SHELL 50, AO 158 0.2287E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2171E-01 - H 8 S, SHELL 42, AO 146 0.2171E-01 - H 16 S, SHELL 76, AO 211 0.2164E-01 - H 13 S, SHELL 64, AO 193 0.2164E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1942E-01 - C 11 Z, SHELL 56, AO 175 0.1640E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1540E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1424E-01 - C 2 X, SHELL 10, AO 34 0.1424E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1312E-01 - C 11 X, SHELL 57, AO 177 0.1292E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 1 Y, SHELL 4, AO 12 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1132E-01 - C 3 Y, SHELL 16, AO 58 0.1124E-01 - H 19 S, SHELL 89, AO 230 0.1124E-01 - H 20 S, SHELL 93, AO 236 0.1110E-01 - C 3 X, SHELL 16, AO 57 0.1103E-01 - C 4 Y, SHELL 22, AO 81 0.1103E-01 - C 2 Y, SHELL 10, AO 35 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7692E-02 - H 10 S, SHELL 51, AO 159 0.7691E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7172E-02 - C 3 Z, SHELL 16, AO 59 0.6989E-02 - H 21 S, SHELL 97, AO 242 0.6542E-02 - H 9 S, SHELL 47, AO 153 0.6541E-02 - H 13 S, SHELL 65, AO 194 0.6530E-02 - H 8 S, SHELL 43, AO 147 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6231E-02 - H 12 S, SHELL 61, AO 188 0.3850E-02 - C 11 S, SHELL 56, AO 172 0.3206E-02 - C 1 X, SHELL 5, AO 15 0.3205E-02 - C 5 X, SHELL 29, AO 107 0.2902E-02 - C 6 X, SHELL 35, AO 130 0.2547E-02 - C 2 X, SHELL 11, AO 38 0.2547E-02 - C 4 X, SHELL 23, AO 84 0.2207E-02 - C 6 S, SHELL 34, AO 125 0.2117E-02 - C 5 S, SHELL 28, AO 102 0.2117E-02 - C 1 S, SHELL 4, AO 10 0.2043E-02 - C 4 S, SHELL 22, AO 79 0.2043E-02 - C 2 S, SHELL 10, AO 33 0.1820E-02 - C 3 S, SHELL 16, AO 56 0.1574E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1248E-02 - C 5 Y, SHELL 29, AO 108 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1217E-02 - C 4 Y, SHELL 23, AO 85 0.1216E-02 - C 2 Y, SHELL 11, AO 39 0.9525E-03 - C 11 Z, SHELL 57, AO 179 0.9207E-03 - C 6 Y, SHELL 35, AO 131 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.5786E-03 - C 3 Y, SHELL 17, AO 62 0.5384E-03 - C 4 Z, SHELL 23, AO 86 0.5384E-03 - C 2 Z, SHELL 11, AO 40 0.2902E-03 - C 3 Z, SHELL 17, AO 63 0.5808E-04 - C 11 S, SHELL 57, AO 176 0.4430E-04 - C 6 S, SHELL 35, AO 129 0.3511E-04 - C 4 S, SHELL 23, AO 83 0.3510E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3315E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332625630 66552 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 1731.7 SECONDS ( 28.9 MIN) WALL CLOCK TIME: STEP = 9.77 , TOTAL = 1685.3 SECONDS ( 28.1 MIN) CPU UTILIZATION: STEP = 98.96%, TOTAL = 102.75% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308932750 -273.308932750 0.006602473 0.000514797 0.000000000 1.000000000 2 1 0 -273.308946883 -0.000014132 0.004468622 0.000098886 0.000000000 1.000000000 3 2 0 -273.308947905 -0.000001023 0.000752666 0.000025325 0.000000000 1.000000000 4 3 0 -273.308947967 -0.000000062 0.000679242 0.000008190 0.000000000 1.000000000 5 4 0 -273.308947972 -0.000000005 0.000193462 0.000001918 0.000000000 1.000000000 6 5 0 -273.308947973 0.000000000 0.000008130 0.000000784 0.000000000 1.000000000 7 6 0 -273.308947973 0.000000000 0.000018287 0.000000110 0.000000000 1.000000000 8 7 0 -273.308947973 0.000000000 0.000005268 0.000000040 0.000000000 1.000000000 9 8 0 -273.308947973 0.000000000 0.000000685 0.000000014 0.000000000 1.000000000 10 9 0 -273.308947973 0.000000000 0.000000485 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.88 SECONDS ( 1.79 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089479727 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.97 , TOTAL = 1749.7 SECONDS ( 29.2 MIN) WALL CLOCK TIME: STEP = 18.54 , TOTAL = 1703.8 SECONDS ( 28.4 MIN) CPU UTILIZATION: STEP = 96.95%, TOTAL = 102.69% Smallest alpha-alpha delta epsilon is: 0.49089708 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089479727 E(1)= 0.0 E(2)= -1.0706906796 E(MP2)= -274.3796386524 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.96 , TOTAL = 1775.6 SECONDS ( 29.6 MIN) WALL CLOCK TIME: STEP = 25.27 , TOTAL = 1729.1 SECONDS ( 28.8 MIN) CPU UTILIZATION: STEP = 102.71%, TOTAL = 102.69% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.41 , TOTAL = 1800.0 SECONDS ( 30.0 MIN) WALL CLOCK TIME: STEP = 21.42 , TOTAL = 1750.5 SECONDS ( 29.2 MIN) CPU UTILIZATION: STEP = 113.99%, TOTAL = 102.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1800.2 SECONDS ( 30.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1750.7 SECONDS ( 29.2 MIN) CPU UTILIZATION: STEP = 99.43%, TOTAL = 102.83% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.72 , TOTAL = 1820.9 SECONDS ( 30.3 MIN) WALL CLOCK TIME: STEP = 20.36 , TOTAL = 1771.0 SECONDS ( 29.5 MIN) CPU UTILIZATION: STEP = 101.76%, TOTAL = 102.82% $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -274.3796386524 -2.431963145E-04 3.328662888E-04-2.218188018E-04-7.276691027E-05 4.760399027E-04 -1.028418648E-03-2.599692779E-04-2.453688947E-05 5.088791207E-03-5.318062034E-05 -4.629043658E-04-1.016930383E-03-2.599591704E-04-3.324932713E-04-2.294175977E-04 1.261538424E-04-6.709094866E-06-2.573461298E-05 1.962046557E-05-1.531577753E-05 -8.300562531E-05 1.479933315E-06-2.798603129E-05 7.037432471E-05 3.328727073E-06 -1.608973308E-05-2.092735014E-05 3.945749847E-05-1.426064965E-04 8.885117649E-05 4.536946021E-04 8.511852148E-06-1.966411379E-03 1.082335648E-04 9.522767976E-06 -5.065418337E-04 2.439688124E-06 1.761295698E-05-2.179519009E-05 3.682706483E-05 1.390429242E-04 8.486378212E-05 2.051348107E-05 1.564180996E-05-8.464525648E-05 1.993811427E-06 2.982090875E-05 7.221904814E-05-1.909121939E-06 1.372708699E-07 7.933097269E-05-2.547777716E-06-7.936182255E-07 5.957545443E-06 4.004260147E-05 -1.937496281E-05-1.329630195E-04 3.792414930E-05 1.896410813E-05-1.263989715E-04 1.819763422E-06 6.494516067E-07-2.537938817E-05 -8.140227383E-02 1.050179450E-05 8.761100965E-02 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.339835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 1820.9 SECONDS ( 30.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1771.1 SECONDS ( 29.5 MIN) CPU UTILIZATION: STEP = 90.44%, TOTAL = 102.82% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61902E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6083 - H 12 Y, SHELL 62, AO 190 0.5950 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5931 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5718 - H 13 Z, SHELL 66, AO 197 0.5664 - H 9 Y, SHELL 48, AO 155 0.5640 - H 13 Y, SHELL 66, AO 196 0.5634 - H 16 Y, SHELL 78, AO 214 0.5633 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5355 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4541 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4388 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4344 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4308 - C 4 XZ, SHELL 24, AO 91 0.4307 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4192 - C 4 X, SHELL 20, AO 72 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4114 - C 4 Y, SHELL 20, AO 73 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4096 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4075 - C 3 Y, SHELL 14, AO 50 0.4073 - C 4 Z, SHELL 20, AO 74 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4010 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3797 - C 4 XY, SHELL 24, AO 90 0.3754 - C 1 XY, SHELL 6, AO 21 0.3754 - C 5 XY, SHELL 30, AO 113 0.3703 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3635 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3407 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3102 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3044 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2959 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1946 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 16 X, SHELL 78, AO 213 0.1478 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1447 - H 13 X, SHELL 66, AO 195 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1198 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1179 - C 4 ZZ, SHELL 24, AO 89 0.1179 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1109 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1095 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9883E-01 - C 5 XX, SHELL 30, AO 110 0.9840E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9724E-01 - C 4 XX, SHELL 24, AO 87 0.9427E-01 - C 3 Y, SHELL 15, AO 54 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8655E-01 - C 3 Z, SHELL 15, AO 55 0.8601E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8430E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7691E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7524E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7280E-01 - C 4 Y, SHELL 21, AO 77 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6454E-01 - C 4 X, SHELL 21, AO 76 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3540E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2824E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2330E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2300E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2128E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1608E-01 - C 1 X, SHELL 4, AO 11 0.1604E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1523E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1403E-01 - C 4 X, SHELL 22, AO 80 0.1358E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1297E-01 - C 5 Y, SHELL 28, AO 104 0.1295E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1209E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 2 Z, SHELL 10, AO 36 0.1181E-01 - C 6 Z, SHELL 34, AO 128 0.1147E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - C 4 Y, SHELL 22, AO 81 0.1118E-01 - H 19 S, SHELL 89, AO 230 0.1109E-01 - C 3 X, SHELL 16, AO 57 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.8391E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8004E-02 - H 15 S, SHELL 73, AO 206 0.7708E-02 - H 10 S, SHELL 51, AO 159 0.7679E-02 - H 14 S, SHELL 69, AO 200 0.7626E-02 - H 17 S, SHELL 81, AO 218 0.7134E-02 - C 3 Z, SHELL 16, AO 59 0.6977E-02 - H 21 S, SHELL 97, AO 242 0.6542E-02 - H 9 S, SHELL 47, AO 153 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6514E-02 - H 16 S, SHELL 77, AO 212 0.6492E-02 - H 13 S, SHELL 65, AO 194 0.6223E-02 - H 12 S, SHELL 61, AO 188 0.3810E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3177E-02 - C 5 X, SHELL 29, AO 107 0.2910E-02 - C 6 X, SHELL 35, AO 130 0.2566E-02 - C 2 X, SHELL 11, AO 38 0.2530E-02 - C 4 X, SHELL 23, AO 84 0.2209E-02 - C 6 S, SHELL 34, AO 125 0.2125E-02 - C 5 S, SHELL 28, AO 102 0.2116E-02 - C 1 S, SHELL 4, AO 10 0.2055E-02 - C 4 S, SHELL 22, AO 79 0.2049E-02 - C 2 S, SHELL 10, AO 33 0.1829E-02 - C 3 S, SHELL 16, AO 56 0.1569E-02 - C 6 Z, SHELL 35, AO 132 0.1514E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 5 Y, SHELL 29, AO 108 0.1247E-02 - C 1 Y, SHELL 5, AO 16 0.1233E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9425E-03 - C 11 Z, SHELL 57, AO 179 0.9209E-03 - C 6 Y, SHELL 35, AO 131 0.7042E-03 - C 5 Z, SHELL 29, AO 109 0.6994E-03 - C 1 Z, SHELL 5, AO 17 0.5906E-03 - C 3 Y, SHELL 17, AO 62 0.5424E-03 - C 4 Z, SHELL 23, AO 86 0.5378E-03 - C 2 Z, SHELL 11, AO 40 0.2871E-03 - C 3 Z, SHELL 17, AO 63 0.5716E-04 - C 11 S, SHELL 57, AO 176 0.4428E-04 - C 6 S, SHELL 35, AO 129 0.3534E-04 - C 4 S, SHELL 23, AO 83 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3357E-04 - C 3 S, SHELL 17, AO 60 0.3310E-04 - C 5 S, SHELL 29, AO 106 0.3306E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332630799 66555 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 1830.6 SECONDS ( 30.5 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 1780.8 SECONDS ( 29.7 MIN) CPU UTILIZATION: STEP = 98.92%, TOTAL = 102.79% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308961669 -273.308961669 0.026748051 0.000379437 0.000000000 1.000000000 2 1 0 -273.308977125 -0.000015456 0.007674136 0.000081455 0.000000000 1.000000000 3 2 0 -273.308978712 -0.000001588 0.003200740 0.000022169 0.000000000 1.000000000 4 3 0 -273.308978785 -0.000000073 0.000185396 0.000007467 0.000000000 1.000000000 5 4 0 -273.308978795 -0.000000009 0.000201225 0.000001413 0.000000000 1.000000000 6 5 0 -273.308978795 0.000000000 0.000040725 0.000000660 0.000000000 1.000000000 7 6 0 -273.308978795 0.000000000 0.000008927 0.000000151 0.000000000 1.000000000 8 7 0 -273.308978795 0.000000000 0.000003560 0.000000023 0.000000000 1.000000000 9 8 0 -273.308978795 0.000000000 0.000000833 0.000000010 0.000000000 1.000000000 10 9 0 -273.308978795 0.000000000 0.000000132 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.45 SECONDS ( 1.85 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089787951 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.52 , TOTAL = 1849.1 SECONDS ( 30.8 MIN) WALL CLOCK TIME: STEP = 18.87 , TOTAL = 1799.7 SECONDS ( 30.0 MIN) CPU UTILIZATION: STEP = 98.11%, TOTAL = 102.75% Smallest alpha-alpha delta epsilon is: 0.48975820 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089787951 E(1)= 0.0 E(2)= -1.0706554072 E(MP2)= -274.3796342023 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.41 , TOTAL = 1875.5 SECONDS ( 31.3 MIN) WALL CLOCK TIME: STEP = 25.28 , TOTAL = 1825.0 SECONDS ( 30.4 MIN) CPU UTILIZATION: STEP = 104.48%, TOTAL = 102.77% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.93 , TOTAL = 1898.5 SECONDS ( 31.6 MIN) WALL CLOCK TIME: STEP = 20.86 , TOTAL = 1845.8 SECONDS ( 30.8 MIN) CPU UTILIZATION: STEP = 109.93%, TOTAL = 102.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1898.6 SECONDS ( 31.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1846.0 SECONDS ( 30.8 MIN) CPU UTILIZATION: STEP = 99.79%, TOTAL = 102.85% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.42 , TOTAL = 1919.0 SECONDS ( 32.0 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 1866.1 SECONDS ( 31.1 MIN) CPU UTILIZATION: STEP = 101.28%, TOTAL = 102.83% $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -274.3796342023 -1.334928948E-04 4.175885752E-05-2.434601297E-05 1.622709245E-04 1.388470077E-04 3.413530983E-05-1.121743724E-03-3.613388068E-04-1.139322002E-04 5.956712032E-03 -3.834279427E-04 5.707034524E-05-1.044497066E-03-5.579260419E-05 2.905416033E-04 1.709814338E-04-7.452803160E-06-1.708205851E-04 7.987759943E-06-1.274496773E-05 -2.198578732E-05 1.059445886E-05-2.942469469E-05 5.150693097E-05 3.272899469E-06 -1.155660516E-07-8.902209138E-06-1.310734536E-05 2.130474601E-05 1.901710662E-05 1.232064386E-04 9.129447162E-05-5.334911628E-05-1.282382181E-04-2.872693712E-04 -1.978270330E-04-3.047503607E-03-4.103963355E-05 1.662202965E-04-8.650684850E-04 7.955414575E-04-4.080449866E-04 3.742459372E-05 1.827912879E-05-1.556823262E-04 -8.233188120E-05 2.051882168E-05 3.990463762E-04 3.616982231E-06 2.501827632E-06 6.701693935E-05-9.004881758E-06 2.972616183E-05-2.032173781E-05-1.577987408E-05 -2.591395960E-06 8.928113865E-06-1.958158175E-05 9.970755001E-06 5.018905853E-05 4.282035539E-06 1.145455165E-05 3.153991280E-05 -7.826772478E-02 2.483235873E-04 8.525688212E-02 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.382001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 1919.0 SECONDS ( 32.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1866.2 SECONDS ( 31.1 MIN) CPU UTILIZATION: STEP = 89.66%, TOTAL = 102.83% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63072E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6109 - H 21 Z, SHELL 98, AO 245 0.6080 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5944 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5677 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5355 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4557 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4410 - C 3 XY, SHELL 18, AO 67 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 6 XY, SHELL 36, AO 136 0.4322 - H 7 X, SHELL 40, AO 142 0.4321 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4273 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4197 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4146 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4115 - C 4 Y, SHELL 20, AO 73 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4076 - C 3 Y, SHELL 14, AO 50 0.4070 - C 11 XZ, SHELL 58, AO 184 0.4070 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4012 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3807 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3702 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3601 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3563 - H 14 Z, SHELL 70, AO 203 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3415 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3090 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3031 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2923 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1904 - H 14 Y, SHELL 70, AO 202 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1477 - H 13 X, SHELL 66, AO 195 0.1465 - H 17 X, SHELL 82, AO 219 0.1459 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1314 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1181 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1143 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9844E-01 - C 6 ZZ, SHELL 36, AO 135 0.9836E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9458E-01 - C 3 Y, SHELL 15, AO 54 0.9423E-01 - C 6 Y, SHELL 33, AO 123 0.9262E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8672E-01 - C 3 Z, SHELL 15, AO 55 0.8565E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8344E-01 - C 4 Z, SHELL 21, AO 78 0.7696E-01 - C 6 S, SHELL 33, AO 121 0.7613E-01 - C 1 S, SHELL 3, AO 6 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7534E-01 - C 2 S, SHELL 9, AO 29 0.7514E-01 - C 4 S, SHELL 21, AO 75 0.7482E-01 - C 11 Z, SHELL 55, AO 171 0.7243E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 2 Y, SHELL 9, AO 31 0.7198E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7184E-01 - C 4 Y, SHELL 21, AO 77 0.6801E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6577E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3157E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2333E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2256E-01 - H 14 S, SHELL 68, AO 199 0.2207E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2167E-01 - H 9 S, SHELL 46, AO 152 0.2163E-01 - H 13 S, SHELL 64, AO 193 0.2006E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1612E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1524E-01 - C 6 Y, SHELL 34, AO 127 0.1436E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1296E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1205E-01 - C 4 Z, SHELL 22, AO 82 0.1199E-01 - C 2 Z, SHELL 10, AO 36 0.1185E-01 - C 6 Z, SHELL 34, AO 128 0.1147E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - H 19 S, SHELL 89, AO 230 0.1123E-01 - H 20 S, SHELL 93, AO 236 0.1120E-01 - C 3 X, SHELL 16, AO 57 0.1110E-01 - C 4 Y, SHELL 22, AO 81 0.1109E-01 - C 2 Y, SHELL 10, AO 35 0.8380E-02 - H 18 S, SHELL 85, AO 224 0.8045E-02 - H 15 S, SHELL 73, AO 206 0.8043E-02 - H 7 S, SHELL 39, AO 141 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7662E-02 - H 14 S, SHELL 69, AO 200 0.7629E-02 - H 17 S, SHELL 81, AO 218 0.7128E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6547E-02 - H 13 S, SHELL 65, AO 194 0.6531E-02 - H 8 S, SHELL 43, AO 147 0.6526E-02 - H 16 S, SHELL 77, AO 212 0.6240E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3210E-02 - C 5 X, SHELL 29, AO 107 0.3209E-02 - C 1 X, SHELL 5, AO 15 0.2898E-02 - C 6 X, SHELL 35, AO 130 0.2578E-02 - C 4 X, SHELL 23, AO 84 0.2554E-02 - C 2 X, SHELL 11, AO 38 0.2212E-02 - C 6 S, SHELL 34, AO 125 0.2123E-02 - C 1 S, SHELL 4, AO 10 0.2123E-02 - C 5 S, SHELL 28, AO 102 0.2062E-02 - C 4 S, SHELL 22, AO 79 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.1836E-02 - C 3 S, SHELL 16, AO 56 0.1576E-02 - C 6 Z, SHELL 35, AO 132 0.1525E-02 - C 3 X, SHELL 17, AO 61 0.1252E-02 - C 1 Y, SHELL 5, AO 16 0.1247E-02 - C 5 Y, SHELL 29, AO 108 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9433E-03 - C 11 Z, SHELL 57, AO 179 0.9202E-03 - C 6 Y, SHELL 35, AO 131 0.6984E-03 - C 1 Z, SHELL 5, AO 17 0.6972E-03 - C 5 Z, SHELL 29, AO 109 0.5863E-03 - C 3 Y, SHELL 17, AO 62 0.5436E-03 - C 4 Z, SHELL 23, AO 86 0.5382E-03 - C 2 Z, SHELL 11, AO 40 0.2883E-03 - C 3 Z, SHELL 17, AO 63 0.5722E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3559E-04 - C 4 S, SHELL 23, AO 83 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3375E-04 - C 3 S, SHELL 17, AO 60 0.3326E-04 - C 1 S, SHELL 5, AO 14 0.3324E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332518330 66531 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.33 , TOTAL = 1929.4 SECONDS ( 32.2 MIN) WALL CLOCK TIME: STEP = 10.40 , TOTAL = 1876.6 SECONDS ( 31.3 MIN) CPU UTILIZATION: STEP = 99.27%, TOTAL = 102.81% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308991310 -273.308991310 0.019229878 0.000425242 0.000000000 1.000000000 2 1 0 -273.309004603 -0.000013293 0.003463614 0.000069694 0.000000000 1.000000000 3 2 0 -273.309005684 -0.000001081 0.001423467 0.000019095 0.000000000 1.000000000 4 3 0 -273.309005729 -0.000000045 0.000164812 0.000007371 0.000000000 1.000000000 5 4 0 -273.309005735 -0.000000006 0.000156616 0.000001374 0.000000000 1.000000000 6 5 0 -273.309005735 0.000000000 0.000016979 0.000000454 0.000000000 1.000000000 7 6 0 -273.309005735 0.000000000 0.000007101 0.000000161 0.000000000 1.000000000 8 7 0 -273.309005735 0.000000000 0.000002416 0.000000028 0.000000000 1.000000000 9 8 0 -273.309005735 0.000000000 0.000000187 0.000000010 0.000000000 1.000000000 10 9 0 -273.309005735 0.000000000 0.000000140 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 19.66 SECONDS ( 1.97 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090057354 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.75 , TOTAL = 1949.1 SECONDS ( 32.5 MIN) WALL CLOCK TIME: STEP = 19.01 , TOTAL = 1895.6 SECONDS ( 31.6 MIN) CPU UTILIZATION: STEP = 103.91%, TOTAL = 102.82% Smallest alpha-alpha delta epsilon is: 0.48999151 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090057354 E(1)= 0.0 E(2)= -1.0706321604 E(MP2)= -274.3796378958 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.38 , TOTAL = 1975.5 SECONDS ( 32.9 MIN) WALL CLOCK TIME: STEP = 25.20 , TOTAL = 1920.8 SECONDS ( 32.0 MIN) CPU UTILIZATION: STEP = 104.67%, TOTAL = 102.85% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.79 , TOTAL = 1999.3 SECONDS ( 33.3 MIN) WALL CLOCK TIME: STEP = 20.45 , TOTAL = 1941.2 SECONDS ( 32.4 MIN) CPU UTILIZATION: STEP = 116.34%, TOTAL = 102.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1999.4 SECONDS ( 33.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 1941.4 SECONDS ( 32.4 MIN) CPU UTILIZATION: STEP = 99.39%, TOTAL = 102.99% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 2020.0 SECONDS ( 33.7 MIN) WALL CLOCK TIME: STEP = 20.14 , TOTAL = 1961.5 SECONDS ( 32.7 MIN) CPU UTILIZATION: STEP = 102.19%, TOTAL = 102.98% $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -274.3796378958 -1.373044234E-04 7.342555303E-05-3.343638048E-05 2.753569194E-05-2.747037440E-04 -1.407321084E-04-4.843442855E-04-1.554186297E-03-3.291288074E-04-2.369656746E-04 5.369422004E-03-5.532642523E-04-1.415665721E-04-8.602624068E-04-3.019668849E-05 5.597757618E-05-5.770076771E-06 2.482484117E-04 7.712002475E-06-9.731496557E-06 -2.752134617E-05 6.677689535E-06-3.152136969E-05 5.126531924E-05-1.057869412E-05 3.070223098E-06-2.373306844E-05 4.081453871E-06-4.898643425E-05 5.899419947E-05 9.172949579E-05-2.452469524E-06-1.334967779E-04-3.012665565E-06-1.722928656E-05 -5.433236384E-05-4.530525117E-05-4.672958119E-04 6.017484694E-06 7.956212767E-04 -2.202941424E-03 1.009849407E-03 9.505631852E-05 2.739287026E-05-3.024941212E-04 7.273330137E-06 2.736201551E-05 4.282385791E-05-6.929206626E-06 1.088736137E-05 7.616217813E-05 1.516213265E-05-5.467837670E-05 3.402634728E-05-1.546092399E-05 8.235183419E-06 3.043186649E-05-2.006798457E-05 7.558626467E-06 3.999004228E-05 -5.291286079E-06 2.405359681E-06 3.052679896E-05 -8.215941310E-02 1.764627958E-03 8.465997512E-02 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.564361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2020.0 SECONDS ( 33.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1961.6 SECONDS ( 32.7 MIN) CPU UTILIZATION: STEP = 89.33%, TOTAL = 102.98% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61658E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6171 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6083 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5941 - H 16 Z, SHELL 78, AO 215 0.5931 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5729 - H 13 Z, SHELL 66, AO 197 0.5670 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5631 - H 8 Y, SHELL 44, AO 149 0.5630 - H 16 Y, SHELL 78, AO 214 0.5494 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4544 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4407 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4339 - H 14 X, SHELL 70, AO 201 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4325 - C 5 XZ, SHELL 30, AO 114 0.4321 - H 7 X, SHELL 40, AO 142 0.4320 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4293 - C 4 XZ, SHELL 24, AO 91 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4192 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4145 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4115 - C 4 Y, SHELL 20, AO 73 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 2 Y, SHELL 8, AO 27 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4084 - C 5 Z, SHELL 26, AO 97 0.4080 - C 11 Z, SHELL 54, AO 167 0.4076 - C 3 Y, SHELL 14, AO 50 0.4070 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4057 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3850 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 1 XY, SHELL 6, AO 21 0.3750 - C 5 XY, SHELL 30, AO 113 0.3703 - H 7 Z, SHELL 40, AO 144 0.3700 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3611 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3399 - C 3 YZ, SHELL 18, AO 69 0.3187 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3104 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3064 - H 16 S, SHELL 75, AO 210 0.3057 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2975 - C 5 YZ, SHELL 30, AO 115 0.2930 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2579 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1952 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1923 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1481 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1459 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1182 - C 5 ZZ, SHELL 30, AO 112 0.1180 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1163 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1112 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9881E-01 - C 5 XX, SHELL 30, AO 110 0.9848E-01 - C 4 XX, SHELL 24, AO 87 0.9840E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9440E-01 - C 3 Y, SHELL 15, AO 54 0.9420E-01 - C 6 Y, SHELL 33, AO 123 0.9261E-01 - C 3 XX, SHELL 18, AO 64 0.9158E-01 - C 11 S, SHELL 55, AO 168 0.8649E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8449E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8253E-01 - C 4 Z, SHELL 21, AO 78 0.7690E-01 - C 6 S, SHELL 33, AO 121 0.7609E-01 - C 1 S, SHELL 3, AO 6 0.7609E-01 - C 5 S, SHELL 27, AO 98 0.7542E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7480E-01 - C 11 Z, SHELL 55, AO 171 0.7303E-01 - C 4 Y, SHELL 21, AO 77 0.7239E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7192E-01 - C 5 Y, SHELL 27, AO 100 0.6795E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6617E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6525E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3539E-01 - C 11 X, SHELL 56, AO 173 0.3156E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 19 S, SHELL 88, AO 229 0.2826E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2328E-01 - H 15 S, SHELL 72, AO 205 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2309E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2203E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2170E-01 - H 13 S, SHELL 64, AO 193 0.2170E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2005E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1608E-01 - C 1 X, SHELL 4, AO 11 0.1598E-01 - C 5 X, SHELL 28, AO 103 0.1541E-01 - C 11 Y, SHELL 57, AO 178 0.1522E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1345E-01 - C 5 Z, SHELL 28, AO 105 0.1293E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1185E-01 - C 4 Z, SHELL 22, AO 82 0.1180E-01 - C 6 Z, SHELL 34, AO 128 0.1149E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1118E-01 - C 3 X, SHELL 16, AO 57 0.1113E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8384E-02 - H 18 S, SHELL 85, AO 224 0.8035E-02 - H 7 S, SHELL 39, AO 141 0.8019E-02 - H 15 S, SHELL 73, AO 206 0.7734E-02 - H 14 S, SHELL 69, AO 200 0.7712E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7107E-02 - C 3 Z, SHELL 16, AO 59 0.6978E-02 - H 21 S, SHELL 97, AO 242 0.6553E-02 - H 13 S, SHELL 65, AO 194 0.6552E-02 - H 9 S, SHELL 47, AO 153 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6519E-02 - H 16 S, SHELL 77, AO 212 0.6232E-02 - H 12 S, SHELL 61, AO 188 0.3815E-02 - C 11 S, SHELL 56, AO 172 0.3198E-02 - C 1 X, SHELL 5, AO 15 0.3169E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2561E-02 - C 2 X, SHELL 11, AO 38 0.2550E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2118E-02 - C 1 S, SHELL 4, AO 10 0.2104E-02 - C 5 S, SHELL 28, AO 102 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.2047E-02 - C 4 S, SHELL 22, AO 79 0.1828E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1519E-02 - C 3 X, SHELL 17, AO 61 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1247E-02 - C 5 Y, SHELL 29, AO 108 0.1224E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9448E-03 - C 11 Z, SHELL 57, AO 179 0.9183E-03 - C 6 Y, SHELL 35, AO 131 0.6984E-03 - C 1 Z, SHELL 5, AO 17 0.6934E-03 - C 5 Z, SHELL 29, AO 109 0.5883E-03 - C 3 Y, SHELL 17, AO 62 0.5374E-03 - C 2 Z, SHELL 11, AO 40 0.5330E-03 - C 4 Z, SHELL 23, AO 86 0.2873E-03 - C 3 Z, SHELL 17, AO 63 0.5732E-04 - C 11 S, SHELL 57, AO 176 0.4430E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3516E-04 - C 4 S, SHELL 23, AO 83 0.3363E-04 - C 3 S, SHELL 17, AO 60 0.3310E-04 - C 1 S, SHELL 5, AO 14 0.3281E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332651564 66558 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 2029.7 SECONDS ( 33.8 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 1971.3 SECONDS ( 32.9 MIN) CPU UTILIZATION: STEP = 99.00%, TOTAL = 102.96% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308917249 -273.308917249 0.005409359 0.000422778 0.000000000 1.000000000 2 1 0 -273.308929915 -0.000012667 0.008723698 0.000065749 0.000000000 1.000000000 3 2 0 -273.308930830 -0.000000914 0.000627270 0.000021167 0.000000000 1.000000000 4 3 0 -273.308930876 -0.000000046 0.000474102 0.000005368 0.000000000 1.000000000 5 4 0 -273.308930880 -0.000000005 0.000147741 0.000001409 0.000000000 1.000000000 6 5 0 -273.308930881 0.000000000 0.000008506 0.000000425 0.000000000 1.000000000 7 6 0 -273.308930881 0.000000000 0.000006259 0.000000129 0.000000000 1.000000000 8 7 0 -273.308930881 0.000000000 0.000001812 0.000000025 0.000000000 1.000000000 9 8 0 -273.308930881 0.000000000 0.000000324 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.96 SECONDS ( 1.77 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089308807 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.04 , TOTAL = 2045.7 SECONDS ( 34.1 MIN) WALL CLOCK TIME: STEP = 16.26 , TOTAL = 1987.5 SECONDS ( 33.1 MIN) CPU UTILIZATION: STEP = 98.61%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.48949849 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089308807 E(1)= 0.0 E(2)= -1.0707091943 E(MP2)= -274.3796400751 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.36 , TOTAL = 2072.1 SECONDS ( 34.5 MIN) WALL CLOCK TIME: STEP = 25.75 , TOTAL = 2013.3 SECONDS ( 33.6 MIN) CPU UTILIZATION: STEP = 102.40%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.98 , TOTAL = 2096.0 SECONDS ( 34.9 MIN) WALL CLOCK TIME: STEP = 21.11 , TOTAL = 2034.4 SECONDS ( 33.9 MIN) CPU UTILIZATION: STEP = 113.61%, TOTAL = 103.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 2096.2 SECONDS ( 34.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 2034.5 SECONDS ( 33.9 MIN) CPU UTILIZATION: STEP = 99.10%, TOTAL = 103.03% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.56 , TOTAL = 2116.7 SECONDS ( 35.3 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 2054.7 SECONDS ( 34.2 MIN) CPU UTILIZATION: STEP = 101.98%, TOTAL = 103.02% $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -274.3796400751 -1.278310241E-04 3.873103478E-05-2.158372906E-05 1.760802362E-04 1.678388647E-04 7.102086354E-05-3.430101031E-04-4.011474462E-04-9.179942682E-04 2.006892513E-04 -5.347890624E-04 4.933944203E-03 1.794231603E-04-5.363327607E-05-1.951942579E-03 1.664999815E-04 6.181220462E-05-2.651549033E-04 6.293495808E-06-1.957242000E-05 -2.503109888E-05 8.949749211E-06-3.064026738E-05 4.987982829E-05-3.331229300E-07 -1.416841206E-05-1.132848176E-05-2.234691581E-05 2.945925422E-05 1.343449079E-05 -2.525816129E-05-2.962767972E-04-3.130269126E-04 6.187152455E-06 3.356814190E-06 -4.857476848E-05 1.790247516E-04 3.381109324E-05-4.874360214E-04-4.479626436E-04 9.671932102E-04-9.693093114E-04 6.605870063E-05 3.011563106E-05-1.724228538E-04 1.224089992E-05 3.440320537E-05 4.628475297E-06 4.678037666E-06-1.602487531E-05 8.852970706E-05-8.863702467E-06 1.446667976E-05 1.896125843E-07-1.875420592E-05 -8.594855097E-06 2.898289723E-05-4.915678245E-07-6.453557817E-06-4.480483962E-05 -1.127396952E-05 1.129789915E-07 3.799968860E-05 -8.174877983E-02-8.073810693E-04 8.543196796E-02 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.396642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2116.8 SECONDS ( 35.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 2054.7 SECONDS ( 34.2 MIN) CPU UTILIZATION: STEP = 89.37%, TOTAL = 103.02% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63261E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6314 - H 17 Y, SHELL 82, AO 220 0.6170 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5979 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5743 - H 13 Z, SHELL 66, AO 197 0.5662 - H 9 Y, SHELL 48, AO 155 0.5661 - H 13 Y, SHELL 66, AO 196 0.5656 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5492 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4372 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4335 - C 4 XZ, SHELL 24, AO 91 0.4331 - C 6 XY, SHELL 36, AO 136 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4316 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4197 - C 5 X, SHELL 26, AO 95 0.4196 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4187 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4122 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4106 - C 5 Y, SHELL 26, AO 96 0.4101 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4088 - C 5 Z, SHELL 26, AO 97 0.4086 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4065 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3770 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3678 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3520 - C 11 XY, SHELL 58, AO 183 0.3517 - C 6 YZ, SHELL 36, AO 138 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3113 - H 15 S, SHELL 71, AO 204 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3076 - H 16 S, SHELL 75, AO 210 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2947 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1907 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1509 - H 16 X, SHELL 78, AO 213 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1197 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1190 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1171 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1102 - C 4 YY, SHELL 24, AO 88 0.1094 - C 1 YY, SHELL 6, AO 19 0.1088 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.1000 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9839E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9380E-01 - C 6 Y, SHELL 33, AO 123 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8496E-01 - C 5 Z, SHELL 27, AO 101 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.8331E-01 - C 4 Z, SHELL 21, AO 78 0.7691E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7533E-01 - C 2 S, SHELL 9, AO 29 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7239E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7125E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6676E-01 - C 5 X, SHELL 27, AO 99 0.6638E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2326E-01 - H 18 S, SHELL 84, AO 223 0.2321E-01 - H 15 S, SHELL 72, AO 205 0.2290E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2210E-01 - H 16 S, SHELL 76, AO 211 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1648E-01 - C 6 X, SHELL 34, AO 126 0.1638E-01 - C 5 X, SHELL 28, AO 103 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1521E-01 - C 6 Y, SHELL 34, AO 127 0.1435E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1341E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1293E-01 - C 11 X, SHELL 57, AO 177 0.1276E-01 - C 5 Y, SHELL 28, AO 104 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1193E-01 - C 4 Z, SHELL 22, AO 82 0.1179E-01 - C 6 Z, SHELL 34, AO 128 0.1145E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1104E-01 - C 4 Y, SHELL 22, AO 81 0.8408E-02 - H 18 S, SHELL 85, AO 224 0.8090E-02 - H 15 S, SHELL 73, AO 206 0.8035E-02 - H 7 S, SHELL 39, AO 141 0.7721E-02 - H 14 S, SHELL 69, AO 200 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7636E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.6969E-02 - H 21 S, SHELL 97, AO 242 0.6601E-02 - H 16 S, SHELL 77, AO 212 0.6553E-02 - H 9 S, SHELL 47, AO 153 0.6553E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6231E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3259E-02 - C 5 X, SHELL 29, AO 107 0.3198E-02 - C 1 X, SHELL 5, AO 15 0.2908E-02 - C 6 X, SHELL 35, AO 130 0.2565E-02 - C 4 X, SHELL 23, AO 84 0.2554E-02 - C 2 X, SHELL 11, AO 38 0.2203E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2116E-02 - C 5 S, SHELL 28, AO 102 0.2056E-02 - C 2 S, SHELL 10, AO 33 0.2045E-02 - C 4 S, SHELL 22, AO 79 0.1825E-02 - C 3 S, SHELL 16, AO 56 0.1569E-02 - C 6 Z, SHELL 35, AO 132 0.1513E-02 - C 3 X, SHELL 17, AO 61 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1242E-02 - C 5 Y, SHELL 29, AO 108 0.1226E-02 - C 2 Y, SHELL 11, AO 39 0.1219E-02 - C 4 Y, SHELL 23, AO 85 0.9442E-03 - C 11 Z, SHELL 57, AO 179 0.9136E-03 - C 6 Y, SHELL 35, AO 131 0.6979E-03 - C 1 Z, SHELL 5, AO 17 0.6910E-03 - C 5 Z, SHELL 29, AO 109 0.5838E-03 - C 3 Y, SHELL 17, AO 62 0.5372E-03 - C 2 Z, SHELL 11, AO 40 0.5340E-03 - C 4 Z, SHELL 23, AO 86 0.2890E-03 - C 3 Z, SHELL 17, AO 63 0.5731E-04 - C 11 S, SHELL 57, AO 176 0.4419E-04 - C 6 S, SHELL 35, AO 129 0.3540E-04 - C 2 S, SHELL 11, AO 37 0.3524E-04 - C 4 S, SHELL 23, AO 83 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3324E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332686462 66565 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.58 , TOTAL = 2126.4 SECONDS ( 35.4 MIN) WALL CLOCK TIME: STEP = 9.79 , TOTAL = 2064.5 SECONDS ( 34.4 MIN) CPU UTILIZATION: STEP = 97.81%, TOTAL = 103.00% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308913223 -273.308913223 0.004875257 0.000342707 0.000000000 1.000000000 2 1 0 -273.308928179 -0.000014957 0.013521574 0.000082468 0.000000000 1.000000000 3 2 0 -273.308929747 -0.000001568 0.001334535 0.000020172 0.000000000 1.000000000 4 3 0 -273.308929817 -0.000000070 0.000461090 0.000008602 0.000000000 1.000000000 5 4 0 -273.308929826 -0.000000009 0.000235458 0.000001547 0.000000000 1.000000000 6 5 0 -273.308929826 0.000000000 0.000022512 0.000000625 0.000000000 1.000000000 7 6 0 -273.308929826 0.000000000 0.000013945 0.000000168 0.000000000 1.000000000 8 7 0 -273.308929826 0.000000000 0.000003540 0.000000027 0.000000000 1.000000000 9 8 0 -273.308929826 0.000000000 0.000000270 0.000000010 0.000000000 1.000000000 10 9 0 -273.308929826 0.000000000 0.000000291 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.77 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089298263 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.86 , TOTAL = 2144.2 SECONDS ( 35.7 MIN) WALL CLOCK TIME: STEP = 17.40 , TOTAL = 2081.9 SECONDS ( 34.7 MIN) CPU UTILIZATION: STEP = 102.68%, TOTAL = 102.99% Smallest alpha-alpha delta epsilon is: 0.49054874 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089298263 E(1)= 0.0 E(2)= -1.0707072724 E(MP2)= -274.3796370987 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.24 , TOTAL = 2170.5 SECONDS ( 36.2 MIN) WALL CLOCK TIME: STEP = 25.65 , TOTAL = 2107.6 SECONDS ( 35.1 MIN) CPU UTILIZATION: STEP = 102.31%, TOTAL = 102.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.96 , TOTAL = 2193.4 SECONDS ( 36.6 MIN) WALL CLOCK TIME: STEP = 21.25 , TOTAL = 2128.8 SECONDS ( 35.5 MIN) CPU UTILIZATION: STEP = 108.08%, TOTAL = 103.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 2193.6 SECONDS ( 36.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 2129.0 SECONDS ( 35.5 MIN) CPU UTILIZATION: STEP = 99.27%, TOTAL = 103.03% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 2214.1 SECONDS ( 36.9 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 2149.1 SECONDS ( 35.8 MIN) CPU UTILIZATION: STEP = 102.05%, TOTAL = 103.03% $VIB IVIB= 1 IATOM= 5 ICOORD= 1 E= -274.3796370987 -8.229608611E-05-4.726893205E-05 2.833843456E-05 1.162263266E-04 6.081663600E-05 -2.066634586E-05-1.316025328E-04-1.002032676E-05-3.787946474E-05-7.602982459E-04 -3.653118166E-05 2.979232149E-04 5.620409454E-03 2.682035066E-04 8.924691756E-05 -8.276137965E-04 3.470867608E-04-2.447829830E-04 1.613430136E-06-4.762145390E-05 -3.782043808E-05 1.346845337E-05-4.317088598E-05 5.482738962E-05-1.128771709E-07 -1.368252668E-05-1.384625135E-05-8.775176910E-06-1.538153659E-05 2.824060171E-05 7.662493770E-05-2.030292916E-05-1.025344751E-04 2.592498762E-06 6.523096269E-06 -5.063462577E-05-9.506767205E-05 2.981658922E-05 3.304607732E-04 1.555598409E-05 5.441732053E-06-1.051599388E-04-8.482629210E-04-7.897579734E-04-4.626591712E-04 -2.971947701E-03 9.870254177E-05 2.282920422E-04-1.222868360E-04 3.071864976E-04 -7.537437252E-05 2.401850582E-05-9.471724224E-05 4.874163107E-05-1.524394351E-05 -2.204057548E-06 1.702994467E-05-8.874124568E-06-3.395033159E-06 1.018307303E-05 1.872323112E-06 2.767201612E-07 1.807404255E-05 -7.804793046E-02-1.943823069E-04 8.452736686E-02 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.391804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2214.2 SECONDS ( 36.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 2149.2 SECONDS ( 35.8 MIN) CPU UTILIZATION: STEP = 89.33%, TOTAL = 103.03% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62636E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6321 - H 17 Y, SHELL 82, AO 220 0.6174 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5946 - H 8 Z, SHELL 44, AO 150 0.5946 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5747 - H 13 Z, SHELL 66, AO 197 0.5664 - H 9 Y, SHELL 48, AO 155 0.5664 - H 13 Y, SHELL 66, AO 196 0.5646 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5497 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4818 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 6 XY, SHELL 36, AO 136 0.4340 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4314 - H 14 X, SHELL 70, AO 201 0.4278 - H 15 X, SHELL 74, AO 207 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4189 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4126 - C 6 Z, SHELL 32, AO 120 0.4117 - C 5 Y, SHELL 26, AO 96 0.4112 - C 6 XZ, SHELL 36, AO 137 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4094 - C 6 Y, SHELL 32, AO 119 0.4094 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3812 - C 4 XY, SHELL 24, AO 90 0.3755 - C 1 XY, SHELL 6, AO 21 0.3749 - C 5 XY, SHELL 30, AO 113 0.3703 - H 7 Z, SHELL 40, AO 144 0.3652 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3611 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3556 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3106 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3076 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3064 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2971 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 7 Y, SHELL 40, AO 143 0.1899 - H 15 Y, SHELL 74, AO 208 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1476 - H 16 X, SHELL 78, AO 213 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1205 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1095 - C 5 YY, SHELL 30, AO 111 0.1095 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9882E-01 - C 5 XX, SHELL 30, AO 110 0.9847E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9788E-01 - C 6 XX, SHELL 36, AO 133 0.9499E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 1 Z, SHELL 3, AO 9 0.8538E-01 - C 5 Z, SHELL 27, AO 101 0.8369E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7695E-01 - C 6 S, SHELL 33, AO 121 0.7614E-01 - C 1 S, SHELL 3, AO 6 0.7592E-01 - C 5 S, SHELL 27, AO 98 0.7533E-01 - C 2 S, SHELL 9, AO 29 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7240E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7198E-01 - C 1 Y, SHELL 3, AO 8 0.7174E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6666E-01 - C 6 Z, SHELL 33, AO 124 0.6605E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 4 X, SHELL 21, AO 76 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6518E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2328E-01 - H 18 S, SHELL 84, AO 223 0.2297E-01 - H 15 S, SHELL 72, AO 205 0.2290E-01 - H 10 S, SHELL 50, AO 158 0.2290E-01 - H 14 S, SHELL 68, AO 199 0.2208E-01 - H 17 S, SHELL 80, AO 217 0.2174E-01 - H 8 S, SHELL 42, AO 146 0.2168E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2005E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1653E-01 - C 6 X, SHELL 34, AO 126 0.1616E-01 - C 5 X, SHELL 28, AO 103 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1530E-01 - C 6 Y, SHELL 34, AO 127 0.1431E-01 - C 2 X, SHELL 10, AO 34 0.1427E-01 - C 4 X, SHELL 22, AO 80 0.1361E-01 - C 5 Z, SHELL 28, AO 105 0.1357E-01 - C 1 Z, SHELL 4, AO 13 0.1296E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 11 X, SHELL 57, AO 177 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1186E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.1106E-01 - C 4 Y, SHELL 22, AO 81 0.8415E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.7992E-02 - H 15 S, SHELL 73, AO 206 0.7710E-02 - H 10 S, SHELL 51, AO 159 0.7707E-02 - H 14 S, SHELL 69, AO 200 0.7644E-02 - H 17 S, SHELL 81, AO 218 0.7119E-02 - C 3 Z, SHELL 16, AO 59 0.6972E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6535E-02 - H 16 S, SHELL 77, AO 212 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3225E-02 - C 5 X, SHELL 29, AO 107 0.3200E-02 - C 1 X, SHELL 5, AO 15 0.2936E-02 - C 6 X, SHELL 35, AO 130 0.2561E-02 - C 2 X, SHELL 11, AO 38 0.2560E-02 - C 4 X, SHELL 23, AO 84 0.2225E-02 - C 6 S, SHELL 34, AO 125 0.2128E-02 - C 5 S, SHELL 28, AO 102 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2054E-02 - C 2 S, SHELL 10, AO 33 0.2053E-02 - C 4 S, SHELL 22, AO 79 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1587E-02 - C 6 Z, SHELL 35, AO 132 0.1512E-02 - C 3 X, SHELL 17, AO 61 0.1261E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1219E-02 - C 4 Y, SHELL 23, AO 85 0.9456E-03 - C 11 Z, SHELL 57, AO 179 0.9221E-03 - C 6 Y, SHELL 35, AO 131 0.7062E-03 - C 5 Z, SHELL 29, AO 109 0.6999E-03 - C 1 Z, SHELL 5, AO 17 0.5845E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.5363E-03 - C 4 Z, SHELL 23, AO 86 0.2893E-03 - C 3 Z, SHELL 17, AO 63 0.5741E-04 - C 11 S, SHELL 57, AO 176 0.4484E-04 - C 6 S, SHELL 35, AO 129 0.3536E-04 - C 2 S, SHELL 11, AO 37 0.3536E-04 - C 4 S, SHELL 23, AO 83 0.3351E-04 - C 3 S, SHELL 17, AO 60 0.3341E-04 - C 5 S, SHELL 29, AO 106 0.3313E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332546851 66537 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.58 , TOTAL = 2223.7 SECONDS ( 37.1 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 2158.9 SECONDS ( 36.0 MIN) CPU UTILIZATION: STEP = 98.20%, TOTAL = 103.00% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308982912 -273.308982912 0.013134977 0.000384059 0.000000000 1.000000000 2 1 0 -273.308995936 -0.000013024 0.002361502 0.000079170 0.000000000 1.000000000 3 2 0 -273.308997015 -0.000001079 0.000579812 0.000017824 0.000000000 1.000000000 4 3 0 -273.308997061 -0.000000046 0.000192516 0.000007530 0.000000000 1.000000000 5 4 0 -273.308997067 -0.000000005 0.000087471 0.000001750 0.000000000 1.000000000 6 5 0 -273.308997067 0.000000000 0.000012607 0.000000369 0.000000000 1.000000000 7 6 0 -273.308997067 0.000000000 0.000007733 0.000000127 0.000000000 1.000000000 8 7 0 -273.308997067 0.000000000 0.000002003 0.000000026 0.000000000 1.000000000 9 8 0 -273.308997067 0.000000000 0.000000214 0.000000009 0.000000000 1.000000000 10 9 0 -273.308997067 0.000000000 0.000000262 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.99 SECONDS ( 1.80 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089970669 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.05 , TOTAL = 2241.8 SECONDS ( 37.4 MIN) WALL CLOCK TIME: STEP = 18.01 , TOTAL = 2176.9 SECONDS ( 36.3 MIN) CPU UTILIZATION: STEP = 100.21%, TOTAL = 102.98% Smallest alpha-alpha delta epsilon is: 0.49019448 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089970669 E(1)= 0.0 E(2)= -1.0706405578 E(MP2)= -274.3796376247 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.01 , TOTAL = 2267.8 SECONDS ( 37.8 MIN) WALL CLOCK TIME: STEP = 26.22 , TOTAL = 2203.1 SECONDS ( 36.7 MIN) CPU UTILIZATION: STEP = 99.20%, TOTAL = 102.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.64 , TOTAL = 2290.4 SECONDS ( 38.2 MIN) WALL CLOCK TIME: STEP = 21.38 , TOTAL = 2224.5 SECONDS ( 37.1 MIN) CPU UTILIZATION: STEP = 105.89%, TOTAL = 102.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 2290.6 SECONDS ( 38.2 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 2224.7 SECONDS ( 37.1 MIN) CPU UTILIZATION: STEP = 95.52%, TOTAL = 102.96% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 2311.2 SECONDS ( 38.5 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 2244.9 SECONDS ( 37.4 MIN) CPU UTILIZATION: STEP = 102.10%, TOTAL = 102.96% $VIB IVIB= 1 IATOM= 5 ICOORD= 2 E= -274.3796376247 -3.632288229E-05-2.703424514E-04 8.523380413E-05 1.282292452E-04 7.168382482E-05 -1.815656858E-05-8.072653212E-05-6.015678779E-06-2.176305414E-04 1.217889819E-04 -8.554769197E-04-2.914699039E-05 1.980903216E-04 5.434412104E-03 4.926578396E-04 4.667852494E-04-1.582136555E-03 3.705866646E-04-7.529421879E-06-5.062749252E-05 -4.801777477E-05 1.652711940E-05-1.220785851E-05 6.354293697E-05-2.596674842E-07 -1.429350907E-05-1.191674472E-05-1.031576084E-05-1.101031240E-05 3.377659635E-05 7.018111388E-05-4.790719698E-05-1.109797527E-04 6.099040023E-06 1.943184590E-05 -3.798953381E-05-7.900689007E-07 8.892969309E-06-5.347324709E-06-9.688402044E-05 2.638345537E-05 3.010057301E-04-8.172435721E-04-2.233876025E-03-1.005549766E-03 7.232826382E-05-4.569169507E-04 3.121094876E-05 1.449418500E-07-2.076932218E-05 8.741881774E-05 3.107703036E-06 2.761186124E-07-1.200892818E-05-1.724903035E-05 6.108042004E-07 1.119477670E-05-1.382202863E-05 3.792542632E-07-4.281312351E-07 -2.138994923E-06-4.901014729E-07 2.054393957E-05 -8.151418895E-02 1.952603856E-03 8.486867634E-02 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.233999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 2311.3 SECONDS ( 38.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 2244.9 SECONDS ( 37.4 MIN) CPU UTILIZATION: STEP = 128.02%, TOTAL = 102.96% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63784E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6315 - H 17 Y, SHELL 82, AO 220 0.6167 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5967 - H 16 Z, SHELL 78, AO 215 0.5944 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5752 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5666 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5631 - H 8 Y, SHELL 44, AO 149 0.5626 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5354 - H 12 Z, SHELL 62, AO 191 0.4815 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4387 - C 5 XZ, SHELL 30, AO 114 0.4353 - C 4 XZ, SHELL 24, AO 91 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4321 - H 7 X, SHELL 40, AO 142 0.4317 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4311 - C 6 XY, SHELL 36, AO 136 0.4297 - H 15 X, SHELL 74, AO 207 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4198 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4185 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4105 - C 5 Y, SHELL 26, AO 96 0.4103 - C 5 Z, SHELL 26, AO 97 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4085 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4076 - C 4 Z, SHELL 20, AO 74 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3817 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 1 XY, SHELL 6, AO 21 0.3718 - C 5 XY, SHELL 30, AO 113 0.3706 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3615 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3526 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3110 - H 15 S, SHELL 71, AO 204 0.3100 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3064 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2931 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1930 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1902 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1475 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1207 - C 5 ZZ, SHELL 30, AO 112 0.1196 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1186 - C 4 ZZ, SHELL 24, AO 89 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1085 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9872E-01 - C 5 XX, SHELL 30, AO 110 0.9840E-01 - C 6 ZZ, SHELL 36, AO 135 0.9838E-01 - C 4 XX, SHELL 24, AO 87 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9784E-01 - C 6 XX, SHELL 36, AO 133 0.9388E-01 - C 3 Y, SHELL 15, AO 54 0.9366E-01 - C 6 Y, SHELL 33, AO 123 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8683E-01 - C 5 Z, SHELL 27, AO 101 0.8646E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8474E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7602E-01 - C 5 S, SHELL 27, AO 98 0.7533E-01 - C 4 S, SHELL 21, AO 75 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7239E-01 - C 3 S, SHELL 15, AO 52 0.7212E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7196E-01 - C 1 Y, SHELL 3, AO 8 0.7103E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6642E-01 - C 6 Z, SHELL 33, AO 124 0.6604E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6586E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6514E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3535E-01 - C 11 X, SHELL 56, AO 173 0.3152E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2330E-01 - H 7 S, SHELL 38, AO 140 0.2323E-01 - H 18 S, SHELL 84, AO 223 0.2313E-01 - H 15 S, SHELL 72, AO 205 0.2293E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2168E-01 - H 16 S, SHELL 76, AO 211 0.2168E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2005E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1636E-01 - C 6 X, SHELL 34, AO 126 0.1613E-01 - C 5 X, SHELL 28, AO 103 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1540E-01 - C 11 Y, SHELL 57, AO 178 0.1517E-01 - C 6 Y, SHELL 34, AO 127 0.1440E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1369E-01 - C 5 Z, SHELL 28, AO 105 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1293E-01 - C 1 Y, SHELL 4, AO 12 0.1293E-01 - C 11 X, SHELL 57, AO 177 0.1288E-01 - C 5 Y, SHELL 28, AO 104 0.1205E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1146E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1114E-01 - C 3 X, SHELL 16, AO 57 0.1109E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8382E-02 - H 18 S, SHELL 85, AO 224 0.8032E-02 - H 7 S, SHELL 39, AO 141 0.8015E-02 - H 15 S, SHELL 73, AO 206 0.7723E-02 - H 14 S, SHELL 69, AO 200 0.7710E-02 - H 10 S, SHELL 51, AO 159 0.7622E-02 - H 17 S, SHELL 81, AO 218 0.7127E-02 - C 3 Z, SHELL 16, AO 59 0.6975E-02 - H 21 S, SHELL 97, AO 242 0.6557E-02 - H 13 S, SHELL 65, AO 194 0.6553E-02 - H 9 S, SHELL 47, AO 153 0.6537E-02 - H 16 S, SHELL 77, AO 212 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3815E-02 - C 11 S, SHELL 56, AO 172 0.3220E-02 - C 5 X, SHELL 29, AO 107 0.3194E-02 - C 1 X, SHELL 5, AO 15 0.2894E-02 - C 6 X, SHELL 35, AO 130 0.2589E-02 - C 4 X, SHELL 23, AO 84 0.2559E-02 - C 2 X, SHELL 11, AO 38 0.2205E-02 - C 6 S, SHELL 34, AO 125 0.2127E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2066E-02 - C 4 S, SHELL 22, AO 79 0.2053E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1224E-02 - C 4 Y, SHELL 23, AO 85 0.1224E-02 - C 2 Y, SHELL 11, AO 39 0.9457E-03 - C 11 Z, SHELL 57, AO 179 0.9136E-03 - C 6 Y, SHELL 35, AO 131 0.7095E-03 - C 5 Z, SHELL 29, AO 109 0.6983E-03 - C 1 Z, SHELL 5, AO 17 0.5861E-03 - C 3 Y, SHELL 17, AO 62 0.5446E-03 - C 4 Z, SHELL 23, AO 86 0.5371E-03 - C 2 Z, SHELL 11, AO 40 0.2886E-03 - C 3 Z, SHELL 17, AO 63 0.5740E-04 - C 11 S, SHELL 57, AO 176 0.4418E-04 - C 6 S, SHELL 35, AO 129 0.3587E-04 - C 4 S, SHELL 23, AO 83 0.3533E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 5 S, SHELL 29, AO 106 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3312E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332572301 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.59 , TOTAL = 2320.9 SECONDS ( 38.7 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 2254.7 SECONDS ( 37.6 MIN) CPU UTILIZATION: STEP = 98.35%, TOTAL = 102.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308965708 -273.308965708 0.011922298 0.000437143 0.000000000 1.000000000 2 1 0 -273.308978251 -0.000012543 0.002987756 0.000072268 0.000000000 1.000000000 3 2 0 -273.308979184 -0.000000932 0.001363565 0.000019732 0.000000000 1.000000000 4 3 0 -273.308979229 -0.000000046 0.000240756 0.000005074 0.000000000 1.000000000 5 4 0 -273.308979233 -0.000000004 0.000081433 0.000001463 0.000000000 1.000000000 6 5 0 -273.308979234 0.000000000 0.000011691 0.000000323 0.000000000 1.000000000 7 6 0 -273.308979234 0.000000000 0.000006294 0.000000187 0.000000000 1.000000000 8 7 0 -273.308979234 0.000000000 0.000001675 0.000000027 0.000000000 1.000000000 9 8 0 -273.308979234 0.000000000 0.000000178 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.27 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089792338 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.35 , TOTAL = 2337.2 SECONDS ( 39.0 MIN) WALL CLOCK TIME: STEP = 16.25 , TOTAL = 2270.9 SECONDS ( 37.8 MIN) CPU UTILIZATION: STEP = 100.63%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49075581 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089792338 E(1)= 0.0 E(2)= -1.0706615361 E(MP2)= -274.3796407698 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.18 , TOTAL = 2363.4 SECONDS ( 39.4 MIN) WALL CLOCK TIME: STEP = 25.71 , TOTAL = 2296.6 SECONDS ( 38.3 MIN) CPU UTILIZATION: STEP = 101.82%, TOTAL = 102.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.21 , TOTAL = 2386.6 SECONDS ( 39.8 MIN) WALL CLOCK TIME: STEP = 20.77 , TOTAL = 2317.4 SECONDS ( 38.6 MIN) CPU UTILIZATION: STEP = 111.78%, TOTAL = 102.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 2386.7 SECONDS ( 39.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 2317.5 SECONDS ( 38.6 MIN) CPU UTILIZATION: STEP = 87.23%, TOTAL = 102.99% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 2407.4 SECONDS ( 40.1 MIN) WALL CLOCK TIME: STEP = 20.21 , TOTAL = 2337.7 SECONDS ( 39.0 MIN) CPU UTILIZATION: STEP = 102.10%, TOTAL = 102.98% $VIB IVIB= 1 IATOM= 5 ICOORD= 3 E= -274.3796407698 -7.092339235E-05-6.362895480E-05 6.656258497E-05 1.238623016E-04 5.245596657E-05 -1.145887136E-05-1.383147920E-04-7.514960219E-05-1.180422215E-04 4.475277325E-04 -4.261516854E-05-1.881079498E-03-1.073014006E-05 4.374339694E-04 4.773062414E-03 -7.045307617E-05 4.431182628E-04-1.108597105E-03-5.637660229E-06-5.822324233E-05 -3.762899166E-05 1.151015820E-05-2.953548597E-05 5.321945495E-05-6.242047656E-07 -1.293590410E-05-1.392892665E-05-9.706628343E-06-6.718931022E-06 2.670123767E-05 8.556072672E-05-1.707461836E-05-9.435564104E-05 6.489663988E-06 2.406613994E-05 -3.067373558E-05-2.966474767E-06 1.134974688E-05-6.346346372E-05 4.485009816E-05 -7.814786882E-06-1.191605419E-04-4.381808124E-04-9.554389198E-04-1.007877630E-03 1.830926451E-04 1.033733275E-05-4.216443605E-04 7.611016889E-06 2.764417708E-06 7.192096764E-05-1.327376314E-04 2.837595724E-04-1.337941815E-04-1.590903935E-05 3.643577529E-08 1.591005394E-05-1.199211141E-05 4.607488939E-06 1.636632008E-05 -2.328379510E-06-7.937175197E-07 1.796213331E-05 -8.174411033E-02 4.439151256E-04 8.663691580E-02 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.562292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2407.4 SECONDS ( 40.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 2337.8 SECONDS ( 39.0 MIN) CPU UTILIZATION: STEP = 90.02%, TOTAL = 102.98% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62093E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6287 - H 17 Y, SHELL 82, AO 220 0.6192 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5948 - H 16 Z, SHELL 78, AO 215 0.5948 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5665 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5636 - H 16 Y, SHELL 78, AO 214 0.5636 - H 8 Y, SHELL 44, AO 149 0.5474 - H 17 Z, SHELL 82, AO 221 0.5354 - H 12 Z, SHELL 62, AO 191 0.4803 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4348 - C 1 XZ, SHELL 6, AO 22 0.4348 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4316 - C 6 XY, SHELL 36, AO 136 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4184 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4127 - C 6 Z, SHELL 32, AO 120 0.4114 - C 5 Y, SHELL 26, AO 96 0.4114 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4096 - C 6 Y, SHELL 32, AO 119 0.4093 - C 5 Z, SHELL 26, AO 97 0.4093 - C 1 Z, SHELL 2, AO 5 0.4080 - C 11 Z, SHELL 54, AO 167 0.4075 - C 6 XZ, SHELL 36, AO 137 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3565 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3117 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3063 - H 17 S, SHELL 79, AO 216 0.3056 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2989 - C 5 YZ, SHELL 30, AO 115 0.2989 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1544 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 16 X, SHELL 78, AO 213 0.1458 - H 12 X, SHELL 62, AO 189 0.1434 - H 17 X, SHELL 82, AO 219 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1206 - C 6 YY, SHELL 36, AO 134 0.1195 - C 5 ZZ, SHELL 30, AO 112 0.1195 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1096 - C 5 YY, SHELL 30, AO 111 0.1096 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9902E-01 - C 6 ZZ, SHELL 36, AO 135 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9672E-01 - C 6 XX, SHELL 36, AO 133 0.9505E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8646E-01 - C 3 Z, SHELL 15, AO 55 0.8574E-01 - C 5 Z, SHELL 27, AO 101 0.8573E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7685E-01 - C 6 S, SHELL 33, AO 121 0.7613E-01 - C 1 S, SHELL 3, AO 6 0.7613E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7234E-01 - C 3 S, SHELL 15, AO 52 0.7223E-01 - C 5 Y, SHELL 27, AO 100 0.7223E-01 - C 1 Y, SHELL 3, AO 8 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6705E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6451E-01 - C 6 X, SHELL 33, AO 122 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3535E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2333E-01 - H 18 S, SHELL 84, AO 223 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 17 S, SHELL 80, AO 217 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1613E-01 - C 6 X, SHELL 34, AO 126 0.1605E-01 - C 1 X, SHELL 4, AO 11 0.1605E-01 - C 5 X, SHELL 28, AO 103 0.1541E-01 - C 6 Y, SHELL 34, AO 127 0.1536E-01 - C 11 Y, SHELL 57, AO 178 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1357E-01 - C 5 Z, SHELL 28, AO 105 0.1357E-01 - C 1 Z, SHELL 4, AO 13 0.1300E-01 - C 5 Y, SHELL 28, AO 104 0.1300E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1199E-01 - C 6 Z, SHELL 34, AO 128 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8345E-02 - H 18 S, SHELL 85, AO 224 0.8019E-02 - H 7 S, SHELL 39, AO 141 0.8018E-02 - H 15 S, SHELL 73, AO 206 0.7709E-02 - H 10 S, SHELL 51, AO 159 0.7709E-02 - H 14 S, SHELL 69, AO 200 0.7554E-02 - H 17 S, SHELL 81, AO 218 0.7125E-02 - C 3 Z, SHELL 16, AO 59 0.6976E-02 - H 21 S, SHELL 97, AO 242 0.6547E-02 - H 9 S, SHELL 47, AO 153 0.6546E-02 - H 13 S, SHELL 65, AO 194 0.6526E-02 - H 8 S, SHELL 43, AO 147 0.6526E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3816E-02 - C 11 S, SHELL 56, AO 172 0.3194E-02 - C 1 X, SHELL 5, AO 15 0.3194E-02 - C 5 X, SHELL 29, AO 107 0.2872E-02 - C 6 X, SHELL 35, AO 130 0.2563E-02 - C 2 X, SHELL 11, AO 38 0.2562E-02 - C 4 X, SHELL 23, AO 84 0.2216E-02 - C 6 S, SHELL 34, AO 125 0.2127E-02 - C 5 S, SHELL 28, AO 102 0.2127E-02 - C 1 S, SHELL 4, AO 10 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.2049E-02 - C 2 S, SHELL 10, AO 33 0.1819E-02 - C 3 S, SHELL 16, AO 56 0.1581E-02 - C 6 Z, SHELL 35, AO 132 0.1520E-02 - C 3 X, SHELL 17, AO 61 0.1258E-02 - C 5 Y, SHELL 29, AO 108 0.1258E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9444E-03 - C 11 Z, SHELL 57, AO 179 0.9339E-03 - C 6 Y, SHELL 35, AO 131 0.7022E-03 - C 5 Z, SHELL 29, AO 109 0.7021E-03 - C 1 Z, SHELL 5, AO 17 0.5862E-03 - C 3 Y, SHELL 17, AO 62 0.5381E-03 - C 4 Z, SHELL 23, AO 86 0.5381E-03 - C 2 Z, SHELL 11, AO 40 0.2873E-03 - C 3 Z, SHELL 17, AO 63 0.5730E-04 - C 11 S, SHELL 57, AO 176 0.4447E-04 - C 6 S, SHELL 35, AO 129 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3349E-04 - C 3 S, SHELL 17, AO 60 0.3323E-04 - C 5 S, SHELL 29, AO 106 0.3323E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332590645 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 2417.0 SECONDS ( 40.3 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 2347.5 SECONDS ( 39.1 MIN) CPU UTILIZATION: STEP = 99.33%, TOTAL = 102.96% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308960254 -273.308960254 0.020387076 0.000458075 0.000000000 1.000000000 2 1 0 -273.308974588 -0.000014334 0.002512939 0.000085122 0.000000000 1.000000000 3 2 0 -273.308976053 -0.000001465 0.001767450 0.000025886 0.000000000 1.000000000 4 3 0 -273.308976118 -0.000000064 0.000249886 0.000009469 0.000000000 1.000000000 5 4 0 -273.308976126 -0.000000008 0.000084503 0.000001623 0.000000000 1.000000000 6 5 0 -273.308976126 0.000000000 0.000023293 0.000000576 0.000000000 1.000000000 7 6 0 -273.308976126 0.000000000 0.000007339 0.000000165 0.000000000 1.000000000 8 7 0 -273.308976126 0.000000000 0.000001904 0.000000035 0.000000000 1.000000000 9 8 0 -273.308976126 0.000000000 0.000000381 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.36 SECONDS ( 1.82 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089761260 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.43 , TOTAL = 2433.5 SECONDS ( 40.6 MIN) WALL CLOCK TIME: STEP = 16.49 , TOTAL = 2364.0 SECONDS ( 39.4 MIN) CPU UTILIZATION: STEP = 99.62%, TOTAL = 102.94% Smallest alpha-alpha delta epsilon is: 0.48978884 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089761260 E(1)= 0.0 E(2)= -1.0706580081 E(MP2)= -274.3796341341 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.10 , TOTAL = 2459.6 SECONDS ( 41.0 MIN) WALL CLOCK TIME: STEP = 25.61 , TOTAL = 2389.6 SECONDS ( 39.8 MIN) CPU UTILIZATION: STEP = 101.92%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.70 , TOTAL = 2482.3 SECONDS ( 41.4 MIN) WALL CLOCK TIME: STEP = 21.52 , TOTAL = 2411.1 SECONDS ( 40.2 MIN) CPU UTILIZATION: STEP = 105.49%, TOTAL = 102.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 2482.4 SECONDS ( 41.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 2411.3 SECONDS ( 40.2 MIN) CPU UTILIZATION: STEP = 99.45%, TOTAL = 102.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.65 , TOTAL = 2503.1 SECONDS ( 41.7 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 2431.5 SECONDS ( 40.5 MIN) CPU UTILIZATION: STEP = 102.27%, TOTAL = 102.95% $VIB IVIB= 1 IATOM= 6 ICOORD= 1 E= -274.3796341341 -1.090946906E-03-2.901808512E-04-2.312647553E-04 1.600041495E-04 1.239470084E-04 1.469703160E-05-1.735311722E-04-2.077807223E-05 7.082133458E-05 1.711688597E-04 -1.157640643E-04 1.141277837E-05-1.108151751E-03 2.923704736E-04-2.262899178E-04 5.968911471E-03-6.545270019E-06-3.988374548E-04 4.562566619E-05 9.740445457E-05 4.628365780E-05-1.122575552E-04-3.202572287E-04-1.268991668E-04 3.509604614E-06 -5.074956583E-06-1.836296622E-06-1.066086801E-05-1.032845329E-05 6.134845087E-05 9.552968200E-05 7.494838107E-06-9.324958678E-05 3.296136493E-06 9.560797765E-06 -3.872172230E-05 1.634488159E-06 5.550625274E-06-4.297147726E-06-1.370386190E-05 8.040067962E-06 5.825511890E-05 4.667240132E-05-9.714062082E-05 4.437825424E-05 -1.119575829E-04 3.222408158E-04-1.251526847E-04-3.100567551E-03 6.972083740E-08 1.346460745E-04-7.378592050E-04-8.342981309E-07 7.517216774E-04-1.554835377E-05 -1.991402006E-06 1.338769948E-05-1.769757857E-05 1.524812361E-06 2.002190740E-05 -3.470073808E-06 6.916037033E-07 1.957474590E-05 -7.840159778E-02 1.047148072E-05 8.532681852E-02 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 0.009995 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2503.1 SECONDS ( 41.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 2431.5 SECONDS ( 40.5 MIN) CPU UTILIZATION: STEP = 84.43%, TOTAL = 102.95% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62470E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5948 - H 8 Z, SHELL 44, AO 150 0.5942 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5665 - H 9 Y, SHELL 48, AO 155 0.5662 - H 13 Y, SHELL 66, AO 196 0.5634 - H 8 Y, SHELL 44, AO 149 0.5630 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4364 - C 1 XZ, SHELL 6, AO 22 0.4335 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4323 - H 7 X, SHELL 40, AO 142 0.4320 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 1 X, SHELL 2, AO 3 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4192 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4115 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4106 - C 5 Y, SHELL 26, AO 96 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4095 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4089 - C 5 Z, SHELL 26, AO 97 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3812 - C 4 XY, SHELL 24, AO 90 0.3769 - C 1 XY, SHELL 6, AO 21 0.3739 - C 5 XY, SHELL 30, AO 113 0.3705 - H 7 Z, SHELL 40, AO 144 0.3701 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3611 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2995 - C 1 YZ, SHELL 6, AO 23 0.2960 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1925 - H 7 Y, SHELL 40, AO 143 0.1923 - H 15 Y, SHELL 74, AO 208 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 1 ZZ, SHELL 6, AO 20 0.1193 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1098 - C 1 YY, SHELL 6, AO 19 0.1091 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9887E-01 - C 1 XX, SHELL 6, AO 18 0.9881E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9420E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8590E-01 - C 1 Z, SHELL 3, AO 9 0.8533E-01 - C 5 Z, SHELL 27, AO 101 0.8369E-01 - C 2 Z, SHELL 9, AO 32 0.8365E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7609E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7244E-01 - C 1 Y, SHELL 3, AO 8 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7149E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6548E-01 - C 1 X, SHELL 3, AO 7 0.6523E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2335E-01 - H 7 S, SHELL 38, AO 140 0.2328E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2290E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2175E-01 - H 8 S, SHELL 42, AO 146 0.2170E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1620E-01 - C 1 X, SHELL 4, AO 11 0.1599E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 2 X, SHELL 10, AO 34 0.1427E-01 - C 4 X, SHELL 22, AO 80 0.1360E-01 - C 1 Z, SHELL 4, AO 13 0.1349E-01 - C 5 Z, SHELL 28, AO 105 0.1298E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1290E-01 - C 5 Y, SHELL 28, AO 104 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1195E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1109E-01 - C 2 Y, SHELL 10, AO 35 0.1105E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8057E-02 - H 7 S, SHELL 39, AO 141 0.8020E-02 - H 15 S, SHELL 73, AO 206 0.7711E-02 - H 10 S, SHELL 51, AO 159 0.7699E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 13 S, SHELL 65, AO 194 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6541E-02 - H 8 S, SHELL 43, AO 147 0.6516E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3233E-02 - C 1 X, SHELL 5, AO 15 0.3172E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2562E-02 - C 2 X, SHELL 11, AO 38 0.2552E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2132E-02 - C 1 S, SHELL 4, AO 10 0.2107E-02 - C 5 S, SHELL 28, AO 102 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1260E-02 - C 1 Y, SHELL 5, AO 16 0.1239E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.7020E-03 - C 1 Z, SHELL 5, AO 17 0.6957E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5386E-03 - C 2 Z, SHELL 11, AO 40 0.5365E-03 - C 4 Z, SHELL 23, AO 86 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3342E-04 - C 1 S, SHELL 5, AO 14 0.3290E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 333360634 66700 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.56 , TOTAL = 2512.7 SECONDS ( 41.9 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 2441.2 SECONDS ( 40.7 MIN) CPU UTILIZATION: STEP = 98.41%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308943274 -273.308943274 0.026816347 0.000535548 0.000000000 1.000000000 2 1 0 -273.308955514 -0.000012240 0.005390745 0.000093051 0.000000000 1.000000000 3 2 0 -273.308956365 -0.000000851 0.000951633 0.000022786 0.000000000 1.000000000 4 3 0 -273.308956405 -0.000000040 0.000296232 0.000005759 0.000000000 1.000000000 5 4 0 -273.308956408 -0.000000003 0.000052032 0.000001341 0.000000000 1.000000000 6 5 0 -273.308956409 0.000000000 0.000011472 0.000000420 0.000000000 1.000000000 7 6 0 -273.308956409 0.000000000 0.000004988 0.000000085 0.000000000 1.000000000 8 7 0 -273.308956409 0.000000000 0.000001109 0.000000021 0.000000000 1.000000000 9 8 0 -273.308956409 0.000000000 0.000000378 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.46 SECONDS ( 1.83 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089564085 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.50 , TOTAL = 2529.2 SECONDS ( 42.2 MIN) WALL CLOCK TIME: STEP = 16.93 , TOTAL = 2458.1 SECONDS ( 41.0 MIN) CPU UTILIZATION: STEP = 97.51%, TOTAL = 102.89% Smallest alpha-alpha delta epsilon is: 0.49008897 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089564085 E(1)= 0.0 E(2)= -1.0706850197 E(MP2)= -274.3796414282 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.30 , TOTAL = 2555.5 SECONDS ( 42.6 MIN) WALL CLOCK TIME: STEP = 25.20 , TOTAL = 2483.3 SECONDS ( 41.4 MIN) CPU UTILIZATION: STEP = 104.36%, TOTAL = 102.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.18 , TOTAL = 2579.6 SECONDS ( 43.0 MIN) WALL CLOCK TIME: STEP = 21.18 , TOTAL = 2504.5 SECONDS ( 41.7 MIN) CPU UTILIZATION: STEP = 114.16%, TOTAL = 103.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 2579.8 SECONDS ( 43.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 2504.7 SECONDS ( 41.7 MIN) CPU UTILIZATION: STEP = 109.43%, TOTAL = 103.00% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.55 , TOTAL = 2600.3 SECONDS ( 43.3 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 2524.9 SECONDS ( 42.1 MIN) CPU UTILIZATION: STEP = 101.72%, TOTAL = 102.99% $VIB IVIB= 1 IATOM= 6 ICOORD= 2 E= -274.3796414282 -4.709156551E-04-1.529574526E-03-4.651363124E-04 1.188462122E-04 5.375595530E-05 -8.769702489E-05-1.668469178E-04-6.269889695E-06 7.665801617E-05 1.312086711E-04 -4.242607273E-05 4.223799341E-05 2.128969028E-04-1.669126901E-03 4.235572598E-04 1.091266746E-04 4.571074306E-03-8.557846593E-05-1.093264657E-04-2.287911124E-04 -1.681625102E-04 1.006860638E-05-5.902859725E-05 3.675462163E-05-1.827167604E-06 -1.325763583E-05-2.218328822E-06-1.302234538E-05-1.982795324E-06 4.982353586E-05 9.185846806E-05-1.799185075E-06-9.253710188E-05 4.448813027E-07 6.802316687E-06 -4.013780073E-05-3.055301790E-06 1.426319345E-05-2.477338996E-05-8.911625708E-06 2.180998658E-05 5.800848396E-06 1.249328764E-04-2.047846466E-04 1.245260035E-04 7.790969009E-06 3.631336611E-06 6.843621619E-05 5.416842153E-06-4.544389054E-04 8.043621021E-05-4.272903860E-06-4.612053487E-04 5.578391368E-06-1.481326202E-05 -7.707893368E-07 1.659393847E-05-1.689682254E-05 1.274149472E-06 1.677124738E-05 -2.702636142E-06 8.451620562E-07 1.906665058E-05 -8.166565281E-02 1.328047706E-03 8.500066320E-02 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.567102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 2600.4 SECONDS ( 43.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 2524.9 SECONDS ( 42.1 MIN) CPU UTILIZATION: STEP = 133.90%, TOTAL = 102.99% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63081E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6328 - H 17 Y, SHELL 82, AO 220 0.6145 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5634 - H 16 Y, SHELL 78, AO 214 0.5634 - H 8 Y, SHELL 44, AO 149 0.5502 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4772 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4363 - C 6 XY, SHELL 36, AO 136 0.4351 - C 1 XZ, SHELL 6, AO 22 0.4351 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 1 X, SHELL 2, AO 3 0.4195 - C 5 X, SHELL 26, AO 95 0.4188 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4115 - C 5 Y, SHELL 26, AO 96 0.4115 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4098 - C 6 Y, SHELL 32, AO 119 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4070 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4063 - C 6 XZ, SHELL 36, AO 137 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3768 - C 5 XY, SHELL 30, AO 113 0.3768 - C 1 XY, SHELL 6, AO 21 0.3704 - H 7 Z, SHELL 40, AO 144 0.3704 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3540 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 7 S, SHELL 37, AO 139 0.3116 - H 15 S, SHELL 71, AO 204 0.3104 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3074 - H 17 S, SHELL 79, AO 216 0.3066 - H 8 S, SHELL 41, AO 145 0.3066 - H 16 S, SHELL 75, AO 210 0.3056 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2983 - C 5 YZ, SHELL 30, AO 115 0.2983 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1925 - H 7 Y, SHELL 40, AO 143 0.1925 - H 15 Y, SHELL 74, AO 208 0.1503 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 16 X, SHELL 78, AO 213 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1209 - C 6 YY, SHELL 36, AO 134 0.1195 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1097 - C 5 YY, SHELL 30, AO 111 0.1097 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9886E-01 - C 1 XX, SHELL 6, AO 18 0.9886E-01 - C 5 XX, SHELL 30, AO 110 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9794E-01 - C 6 XX, SHELL 36, AO 133 0.9750E-01 - C 6 ZZ, SHELL 36, AO 135 0.9533E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9260E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8646E-01 - C 3 Z, SHELL 15, AO 55 0.8568E-01 - C 5 Z, SHELL 27, AO 101 0.8567E-01 - C 1 Z, SHELL 3, AO 9 0.8368E-01 - C 4 Z, SHELL 21, AO 78 0.8368E-01 - C 2 Z, SHELL 9, AO 32 0.7672E-01 - C 6 S, SHELL 33, AO 121 0.7613E-01 - C 1 S, SHELL 3, AO 6 0.7613E-01 - C 5 S, SHELL 27, AO 98 0.7534E-01 - C 4 S, SHELL 21, AO 75 0.7534E-01 - C 2 S, SHELL 9, AO 29 0.7480E-01 - C 11 Z, SHELL 55, AO 171 0.7241E-01 - C 3 S, SHELL 15, AO 52 0.7234E-01 - C 5 Y, SHELL 27, AO 100 0.7234E-01 - C 1 Y, SHELL 3, AO 8 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6589E-01 - C 6 X, SHELL 33, AO 122 0.6542E-01 - C 1 X, SHELL 3, AO 7 0.6542E-01 - C 5 X, SHELL 27, AO 99 0.6539E-01 - C 6 Z, SHELL 33, AO 124 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3535E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2334E-01 - H 7 S, SHELL 38, AO 140 0.2334E-01 - H 15 S, SHELL 72, AO 205 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2285E-01 - H 18 S, SHELL 84, AO 223 0.2202E-01 - H 17 S, SHELL 80, AO 217 0.2175E-01 - H 8 S, SHELL 42, AO 146 0.2174E-01 - H 16 S, SHELL 76, AO 211 0.2167E-01 - H 13 S, SHELL 64, AO 193 0.2167E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1656E-01 - C 6 X, SHELL 34, AO 126 0.1615E-01 - C 1 X, SHELL 4, AO 11 0.1615E-01 - C 5 X, SHELL 28, AO 103 0.1548E-01 - C 6 Y, SHELL 34, AO 127 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1300E-01 - C 5 Y, SHELL 28, AO 104 0.1300E-01 - C 1 Y, SHELL 4, AO 12 0.1290E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1174E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1116E-01 - C 3 X, SHELL 16, AO 57 0.1110E-01 - C 4 Y, SHELL 22, AO 81 0.1110E-01 - C 2 Y, SHELL 10, AO 35 0.8327E-02 - H 18 S, SHELL 85, AO 224 0.8058E-02 - H 7 S, SHELL 39, AO 141 0.8058E-02 - H 15 S, SHELL 73, AO 206 0.7702E-02 - H 10 S, SHELL 51, AO 159 0.7701E-02 - H 14 S, SHELL 69, AO 200 0.7632E-02 - H 17 S, SHELL 81, AO 218 0.7128E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6532E-02 - H 8 S, SHELL 43, AO 147 0.6532E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3816E-02 - C 11 S, SHELL 56, AO 172 0.3226E-02 - C 1 X, SHELL 5, AO 15 0.3225E-02 - C 5 X, SHELL 29, AO 107 0.2925E-02 - C 6 X, SHELL 35, AO 130 0.2551E-02 - C 2 X, SHELL 11, AO 38 0.2550E-02 - C 4 X, SHELL 23, AO 84 0.2221E-02 - C 6 S, SHELL 34, AO 125 0.2129E-02 - C 5 S, SHELL 28, AO 102 0.2129E-02 - C 1 S, SHELL 4, AO 10 0.2053E-02 - C 4 S, SHELL 22, AO 79 0.2053E-02 - C 2 S, SHELL 10, AO 33 0.1827E-02 - C 3 S, SHELL 16, AO 56 0.1567E-02 - C 6 Z, SHELL 35, AO 132 0.1518E-02 - C 3 X, SHELL 17, AO 61 0.1256E-02 - C 5 Y, SHELL 29, AO 108 0.1256E-02 - C 1 Y, SHELL 5, AO 16 0.1225E-02 - C 4 Y, SHELL 23, AO 85 0.1225E-02 - C 2 Y, SHELL 11, AO 39 0.9424E-03 - C 11 Z, SHELL 57, AO 179 0.9368E-03 - C 6 Y, SHELL 35, AO 131 0.6965E-03 - C 5 Z, SHELL 29, AO 109 0.6964E-03 - C 1 Z, SHELL 5, AO 17 0.5841E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.5374E-03 - C 2 Z, SHELL 11, AO 40 0.2869E-03 - C 3 Z, SHELL 17, AO 63 0.5715E-04 - C 11 S, SHELL 57, AO 176 0.4454E-04 - C 6 S, SHELL 35, AO 129 0.3526E-04 - C 4 S, SHELL 23, AO 83 0.3526E-04 - C 2 S, SHELL 11, AO 37 0.3357E-04 - C 3 S, SHELL 17, AO 60 0.3332E-04 - C 5 S, SHELL 29, AO 106 0.3332E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332510877 66531 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.55 , TOTAL = 2609.9 SECONDS ( 43.5 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 2534.6 SECONDS ( 42.2 MIN) CPU UTILIZATION: STEP = 98.19%, TOTAL = 102.97% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308987623 -273.308987623 0.010669906 0.000472240 0.000000000 1.000000000 2 1 0 -273.309000771 -0.000013148 0.002619781 0.000100805 0.000000000 1.000000000 3 2 0 -273.309001964 -0.000001193 0.000565646 0.000024771 0.000000000 1.000000000 4 3 0 -273.309002014 -0.000000050 0.000103253 0.000010044 0.000000000 1.000000000 5 4 0 -273.309002020 -0.000000006 0.000069456 0.000002183 0.000000000 1.000000000 6 5 0 -273.309002020 0.000000000 0.000012347 0.000000536 0.000000000 1.000000000 7 6 0 -273.309002020 0.000000000 0.000002819 0.000000152 0.000000000 1.000000000 8 7 0 -273.309002020 0.000000000 0.000001328 0.000000040 0.000000000 1.000000000 9 8 0 -273.309002020 0.000000000 0.000000136 0.000000010 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.47 SECONDS ( 1.83 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090020199 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.55 , TOTAL = 2626.5 SECONDS ( 43.8 MIN) WALL CLOCK TIME: STEP = 16.56 , TOTAL = 2551.2 SECONDS ( 42.5 MIN) CPU UTILIZATION: STEP = 99.95%, TOTAL = 102.95% Smallest alpha-alpha delta epsilon is: 0.48978029 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090020199 E(1)= 0.0 E(2)= -1.0706339031 E(MP2)= -274.3796359231 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.08 , TOTAL = 2652.6 SECONDS ( 44.2 MIN) WALL CLOCK TIME: STEP = 25.29 , TOTAL = 2576.5 SECONDS ( 42.9 MIN) CPU UTILIZATION: STEP = 103.15%, TOTAL = 102.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 2674.1 SECONDS ( 44.6 MIN) WALL CLOCK TIME: STEP = 19.46 , TOTAL = 2595.9 SECONDS ( 43.3 MIN) CPU UTILIZATION: STEP = 110.38%, TOTAL = 103.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 2674.2 SECONDS ( 44.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 2596.1 SECONDS ( 43.3 MIN) CPU UTILIZATION: STEP = 99.33%, TOTAL = 103.01% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.65 , TOTAL = 2694.9 SECONDS ( 44.9 MIN) WALL CLOCK TIME: STEP = 20.21 , TOTAL = 2616.3 SECONDS ( 43.6 MIN) CPU UTILIZATION: STEP = 102.17%, TOTAL = 103.00% $VIB IVIB= 1 IATOM= 6 ICOORD= 3 E= -274.3796359231 -3.141037595E-04-3.823118676E-04-1.081614989E-03 3.763352656E-06-2.504701058E-04 -2.321350380E-04-1.745152628E-04-2.084593571E-05 1.052603984E-04 1.874337296E-05 2.660092345E-04-2.304602778E-04-3.313120680E-04 3.769500426E-04-1.081886004E-03 -2.363301131E-04-3.899603646E-06 5.794864073E-03 6.299380803E-05 1.161846364E-04 5.510065040E-05 1.312995466E-05-1.804118097E-05 5.351138569E-05-9.303937070E-06 -1.578571524E-05 5.494637070E-06 3.564268683E-06-1.206282870E-05-3.593416657E-05 9.179367496E-05 5.247020670E-06-9.332534923E-05-1.533876195E-06 9.510563044E-06 -3.986907435E-05-1.041731304E-05 1.664814301E-05 4.493665685E-06 7.908171568E-07 8.913705893E-06-3.975379051E-05 6.398003890E-05-1.158776733E-04 5.332898798E-05 1.369875712E-05 2.017179758E-05 5.528977083E-05 6.207352323E-05 2.269885154E-07 -4.213585254E-04 7.763227594E-04-8.606242096E-07-2.930646963E-03-1.432073260E-05 -4.656135942E-07 1.652617578E-05-1.645199962E-05 7.044195993E-08 2.316671876E-05 -2.565265718E-06 6.885753359E-07 1.994771323E-05 -8.182670719E-02 1.046536595E-05 8.702041808E-02 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.347461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2694.9 SECONDS ( 44.9 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 2616.3 SECONDS ( 43.6 MIN) CPU UTILIZATION: STEP = 86.05%, TOTAL = 103.00% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62401E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6171 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5948 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5664 - H 9 Y, SHELL 48, AO 155 0.5663 - H 13 Y, SHELL 66, AO 196 0.5640 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4344 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4318 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4193 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4113 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4093 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3745 - C 1 XY, SHELL 6, AO 21 0.3727 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3118 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3064 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2996 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1942 - H 7 Y, SHELL 40, AO 143 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1098 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9882E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8585E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7615E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7250E-01 - C 1 Y, SHELL 3, AO 8 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6531E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2344E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2171E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1598E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1524E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1357E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1299E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.8029E-02 - H 7 S, SHELL 39, AO 141 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7702E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6515E-02 - H 8 S, SHELL 43, AO 147 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3186E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2118E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1247E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9435E-03 - C 11 Z, SHELL 57, AO 179 0.9196E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.6983E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5371E-03 - C 2 Z, SHELL 11, AO 40 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4429E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3529E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3305E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332593167 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.56 , TOTAL = 2704.4 SECONDS ( 45.1 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 2626.0 SECONDS ( 43.8 MIN) CPU UTILIZATION: STEP = 98.42%, TOTAL = 102.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308950023 -273.308950023 0.003772924 0.000085169 0.000000000 1.000000000 2 1 0 -273.308951705 -0.000001682 0.001122892 0.000025970 0.000000000 1.000000000 3 2 0 -273.308951863 -0.000000158 0.000234231 0.000006396 0.000000000 1.000000000 4 3 0 -273.308951872 -0.000000009 0.000179137 0.000002601 0.000000000 1.000000000 5 4 0 -273.308951873 -0.000000001 0.000033320 0.000000532 0.000000000 1.000000000 6 5 0 -273.308951873 0.000000000 0.000003377 0.000000130 0.000000000 1.000000000 7 6 0 -273.308951873 0.000000000 0.000003502 0.000000043 0.000000000 1.000000000 8 7 0 -273.308951873 0.000000000 0.000000516 0.000000011 0.000000000 1.000000000 9 8 0 -273.308951873 0.000000000 0.000000131 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.60 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089518730 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.63 , TOTAL = 2721.1 SECONDS ( 45.4 MIN) WALL CLOCK TIME: STEP = 17.09 , TOTAL = 2643.1 SECONDS ( 44.1 MIN) CPU UTILIZATION: STEP = 97.30%, TOTAL = 102.95% Smallest alpha-alpha delta epsilon is: 0.49007041 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089518730 E(1)= 0.0 E(2)= -1.0707081347 E(MP2)= -274.3796600078 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.57 , TOTAL = 2747.6 SECONDS ( 45.8 MIN) WALL CLOCK TIME: STEP = 25.47 , TOTAL = 2668.6 SECONDS ( 44.5 MIN) CPU UTILIZATION: STEP = 104.32%, TOTAL = 102.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.29 , TOTAL = 2768.9 SECONDS ( 46.1 MIN) WALL CLOCK TIME: STEP = 19.23 , TOTAL = 2687.8 SECONDS ( 44.8 MIN) CPU UTILIZATION: STEP = 110.74%, TOTAL = 103.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 2769.1 SECONDS ( 46.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 2688.0 SECONDS ( 44.8 MIN) CPU UTILIZATION: STEP = 99.00%, TOTAL = 103.02% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.44 , TOTAL = 2789.5 SECONDS ( 46.5 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 2708.1 SECONDS ( 45.1 MIN) CPU UTILIZATION: STEP = 101.38%, TOTAL = 103.01% $VIB IVIB= 1 IATOM= 7 ICOORD= 1 E= -274.3796600078 -9.951737075E-04 8.577822428E-04-4.748956113E-04 1.482727085E-04-3.322069033E-05 3.697800987E-05-1.685188681E-04-1.481663286E-05 8.816290839E-05 1.331212990E-04 -4.149093060E-05-2.215766288E-05-1.524584832E-04-6.558898679E-05-4.390954380E-05 1.705835994E-04-1.227453458E-04 2.985523619E-07 9.027282344E-04-8.721108731E-04 4.512189396E-04-1.076935837E-04 2.388764027E-04-9.614934344E-05 1.791047602E-06 -1.699028687E-05-1.766725681E-05-1.047374291E-05-1.076599003E-05 2.251877340E-05 9.789183718E-05 3.956318528E-06-9.071406709E-05 4.957766897E-06 5.786855959E-06 -3.805714406E-05-3.705845944E-06 1.405497784E-05-1.470701638E-05-1.289374875E-05 1.055342747E-05 2.653075263E-05 1.282681126E-05 8.645510271E-06-2.198561992E-05 1.310007996E-05 2.811597127E-05 5.481329881E-05 4.034075298E-06 3.404618583E-06 8.511483601E-05-3.291625771E-06 6.911636231E-06 1.345475025E-06-1.537258208E-05 -1.680677096E-06 1.509549539E-05-1.703274564E-05 8.237476403E-07 2.013274215E-05 -2.692525755E-06 4.987054828E-07 1.803348043E-05 -8.076967930E-02 1.863713037E-03 8.391439058E-02 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.067746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 2789.6 SECONDS ( 46.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 2708.2 SECONDS ( 45.1 MIN) CPU UTILIZATION: STEP = 124.60%, TOTAL = 103.01% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62435E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6173 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5942 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4327 - C 1 XZ, SHELL 6, AO 22 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4270 - H 7 X, SHELL 40, AO 142 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4193 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3727 - C 1 XY, SHELL 6, AO 21 0.3703 - H 15 Z, SHELL 74, AO 209 0.3649 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3105 - H 7 S, SHELL 37, AO 139 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2953 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1897 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1193 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1091 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9419E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8508E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7594E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7120E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6512E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2293E-01 - H 7 S, SHELL 38, AO 140 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2171E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1604E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7970E-02 - H 7 S, SHELL 39, AO 141 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6972E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6526E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3200E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2115E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9203E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5372E-03 - C 2 Z, SHELL 11, AO 40 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3312E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332605328 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 2799.2 SECONDS ( 46.7 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 2717.9 SECONDS ( 45.3 MIN) CPU UTILIZATION: STEP = 98.91%, TOTAL = 102.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309016667 -273.309016667 0.001650137 0.000195815 0.000000000 1.000000000 2 1 0 -273.309020314 -0.000003647 0.000618592 0.000042284 0.000000000 1.000000000 3 2 0 -273.309020652 -0.000000338 0.000251754 0.000019259 0.000000000 1.000000000 4 3 0 -273.309020683 -0.000000031 0.000120806 0.000003093 0.000000000 1.000000000 5 4 0 -273.309020685 -0.000000002 0.000019781 0.000001011 0.000000000 1.000000000 6 5 0 -273.309020685 0.000000000 0.000003300 0.000000271 0.000000000 1.000000000 7 6 0 -273.309020685 0.000000000 0.000001767 0.000000057 0.000000000 1.000000000 8 7 0 -273.309020685 0.000000000 0.000000481 0.000000023 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.71 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090206855 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.82 , TOTAL = 2814.0 SECONDS ( 46.9 MIN) WALL CLOCK TIME: STEP = 15.41 , TOTAL = 2733.3 SECONDS ( 45.6 MIN) CPU UTILIZATION: STEP = 96.18%, TOTAL = 102.95% Smallest alpha-alpha delta epsilon is: 0.49022243 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090206855 E(1)= 0.0 E(2)= -1.0706317723 E(MP2)= -274.3796524578 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.16 , TOTAL = 2840.2 SECONDS ( 47.3 MIN) WALL CLOCK TIME: STEP = 25.24 , TOTAL = 2758.6 SECONDS ( 46.0 MIN) CPU UTILIZATION: STEP = 103.64%, TOTAL = 102.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.69 , TOTAL = 2860.9 SECONDS ( 47.7 MIN) WALL CLOCK TIME: STEP = 18.61 , TOTAL = 2777.2 SECONDS ( 46.3 MIN) CPU UTILIZATION: STEP = 111.16%, TOTAL = 103.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 2861.0 SECONDS ( 47.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 2777.3 SECONDS ( 46.3 MIN) CPU UTILIZATION: STEP = 110.16%, TOTAL = 103.01% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.53 , TOTAL = 2881.6 SECONDS ( 48.0 MIN) WALL CLOCK TIME: STEP = 20.28 , TOTAL = 2797.6 SECONDS ( 46.6 MIN) CPU UTILIZATION: STEP = 101.24%, TOTAL = 103.00% $VIB IVIB= 1 IATOM= 7 ICOORD= 2 E= -274.3796524578 6.858839973E-04-2.201520176E-03 9.501045118E-04 1.145379097E-04 6.805771346E-05 -4.148169446E-05-1.692277406E-04-1.138354537E-05 7.452345444E-05 1.334108818E-04 -3.467399782E-05-3.484431700E-05-1.802141031E-04-8.733449943E-05-7.439211942E-05 2.435619507E-04-2.220040700E-04 7.873404994E-05-8.686037678E-04 2.440151860E-03 -1.070910559E-03-5.803598627E-06-2.053227261E-05 4.207094883E-05-4.787685922E-06 -1.332689195E-05-1.136618927E-05-1.205290906E-05-8.734372522E-06 3.295779746E-05 9.375528887E-05 6.621205271E-06-9.228703065E-05 7.759235869E-07 9.291193392E-06 -4.080535117E-05-4.126646306E-06 1.387795775E-05-1.371793590E-05-1.250651224E-05 1.103649267E-05 2.744967460E-05 1.322047763E-05-2.034043985E-06-1.241155191E-05 8.877152208E-06 3.548229104E-05 5.123152800E-05-3.440007958E-06 9.207907892E-06 8.443708743E-05 1.668663281E-06 7.538609166E-06-2.189437309E-06-1.509631828E-05 -1.243783632E-06 1.331021382E-05-1.700305081E-05 1.113029513E-06 2.043751170E-05 -2.829904003E-06 4.093935627E-07 1.914940624E-05 -8.069374189E-02-3.488872990E-03 8.728209223E-02 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.163239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 2881.6 SECONDS ( 48.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 2797.6 SECONDS ( 46.6 MIN) CPU UTILIZATION: STEP = 132.15%, TOTAL = 103.00% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62455E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6173 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5941 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5637 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4349 - H 7 X, SHELL 40, AO 142 0.4348 - C 1 XZ, SHELL 6, AO 22 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4113 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4091 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3779 - C 1 XY, SHELL 6, AO 21 0.3755 - C 5 XY, SHELL 30, AO 113 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3120 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1947 - H 7 Y, SHELL 40, AO 143 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1099 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9843E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8560E-01 - C 1 Z, SHELL 3, AO 9 0.8368E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7620E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7262E-01 - C 1 Y, SHELL 3, AO 8 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6548E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2353E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1612E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1427E-01 - C 2 X, SHELL 10, AO 34 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1298E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8076E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6531E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2122E-02 - C 1 S, SHELL 4, AO 10 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9206E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 5 Z, SHELL 29, AO 109 0.6990E-03 - C 1 Z, SHELL 5, AO 17 0.5850E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5368E-03 - C 2 Z, SHELL 11, AO 40 0.2878E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3315E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332563384 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 2891.3 SECONDS ( 48.2 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 2807.4 SECONDS ( 46.8 MIN) CPU UTILIZATION: STEP = 99.21%, TOTAL = 102.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308946964 -273.308946964 0.001321877 0.000116293 0.000000000 1.000000000 2 1 0 -273.308948874 -0.000001910 0.000386284 0.000032219 0.000000000 1.000000000 3 2 0 -273.308949051 -0.000000178 0.000139540 0.000009874 0.000000000 1.000000000 4 3 0 -273.308949065 -0.000000014 0.000057322 0.000002600 0.000000000 1.000000000 5 4 0 -273.308949066 -0.000000001 0.000009088 0.000000789 0.000000000 1.000000000 6 5 0 -273.308949066 0.000000000 0.000006067 0.000000198 0.000000000 1.000000000 7 6 0 -273.308949066 0.000000000 0.000002614 0.000000046 0.000000000 1.000000000 8 7 0 -273.308949066 0.000000000 0.000000326 0.000000018 0.000000000 1.000000000 9 8 0 -273.308949066 0.000000000 0.000000213 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.18 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089490663 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.27 , TOTAL = 2908.5 SECONDS ( 48.5 MIN) WALL CLOCK TIME: STEP = 16.99 , TOTAL = 2824.4 SECONDS ( 47.1 MIN) CPU UTILIZATION: STEP = 101.64%, TOTAL = 102.98% Smallest alpha-alpha delta epsilon is: 0.49007458 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089490663 E(1)= 0.0 E(2)= -1.0707101640 E(MP2)= -274.3796592303 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.16 , TOTAL = 2934.7 SECONDS ( 48.9 MIN) WALL CLOCK TIME: STEP = 25.45 , TOTAL = 2849.8 SECONDS ( 47.5 MIN) CPU UTILIZATION: STEP = 102.79%, TOTAL = 102.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.29 , TOTAL = 2956.0 SECONDS ( 49.3 MIN) WALL CLOCK TIME: STEP = 19.77 , TOTAL = 2869.6 SECONDS ( 47.8 MIN) CPU UTILIZATION: STEP = 107.73%, TOTAL = 103.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 2956.1 SECONDS ( 49.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 2869.7 SECONDS ( 47.8 MIN) CPU UTILIZATION: STEP = 99.23%, TOTAL = 103.01% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 2976.8 SECONDS ( 49.6 MIN) WALL CLOCK TIME: STEP = 20.21 , TOTAL = 2889.9 SECONDS ( 48.2 MIN) CPU UTILIZATION: STEP = 102.05%, TOTAL = 103.00% $VIB IVIB= 1 IATOM= 7 ICOORD= 3 E= -274.3796592303 -5.647907322E-04 1.003526785E-03-1.021769581E-03-1.619403214E-05 3.304757556E-04 -1.690835147E-04-1.322817373E-04-4.419965404E-05 1.740650146E-05 1.345089636E-04 -5.005806294E-05-2.792391919E-05-1.628205467E-04-7.391014962E-05-4.373662157E-05 1.987679600E-04-1.515407119E-04 1.900567777E-05 4.782610650E-04-1.038680500E-03 1.085943113E-03 2.211585064E-05-5.467357853E-05 5.652957173E-05 2.923632295E-07 -1.330018612E-05-5.623030105E-07-1.684649813E-05-1.733111222E-05 4.037474096E-05 8.507359734E-05 2.785166871E-05-9.751957544E-05 4.478250376E-07 5.525958127E-06 -3.847948715E-05-2.796657794E-06 1.483340141E-05-1.340786459E-05-1.253968754E-05 1.244803800E-05 2.738180580E-05 9.221217468E-06 3.116771828E-06-1.765029238E-05 8.530027799E-06 3.379044635E-05 5.147239337E-05 8.634499190E-07 6.856586911E-06 8.240905984E-05 2.202397938E-06 4.252119375E-06 4.495888306E-06-1.281795053E-05 -2.002683705E-07 5.334370110E-06-1.757566868E-05 4.645229817E-07 2.061948363E-05 -1.621206664E-06 7.521705483E-07 1.916055116E-05 -8.219084372E-02 2.138821043E-03 8.376550610E-02 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.465752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 2976.8 SECONDS ( 49.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 2890.0 SECONDS ( 48.2 MIN) CPU UTILIZATION: STEP = 85.13%, TOTAL = 103.00% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62603E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5902 - H 8 Z, SHELL 44, AO 150 0.5748 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5593 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4337 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 2 XZ, SHELL 12, AO 45 0.4327 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4316 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4192 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4091 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3748 - C 1 XY, SHELL 6, AO 21 0.3703 - H 15 Z, SHELL 74, AO 209 0.3702 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3054 - H 8 S, SHELL 41, AO 145 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2976 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1446 - H 8 X, SHELL 44, AO 148 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9776E-01 - C 1 XX, SHELL 6, AO 18 0.9420E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8554E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8365E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7600E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7190E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 2 X, SHELL 9, AO 30 0.6592E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6399E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2131E-01 - H 8 S, SHELL 42, AO 146 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1602E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8045E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7112E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6477E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3201E-02 - C 1 X, SHELL 5, AO 15 0.2906E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2112E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1574E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9197E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 1 Z, SHELL 5, AO 17 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4434E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 2 S, SHELL 11, AO 37 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3320E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332595878 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 2986.5 SECONDS ( 49.8 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 2899.7 SECONDS ( 48.3 MIN) CPU UTILIZATION: STEP = 98.91%, TOTAL = 102.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309022885 -273.309022885 0.004015127 0.000241018 0.000000000 1.000000000 2 1 0 -273.309027737 -0.000004852 0.001171057 0.000043059 0.000000000 1.000000000 3 2 0 -273.309028193 -0.000000456 0.000365197 0.000023873 0.000000000 1.000000000 4 3 0 -273.309028237 -0.000000044 0.000180590 0.000003572 0.000000000 1.000000000 5 4 0 -273.309028239 -0.000000003 0.000037254 0.000001242 0.000000000 1.000000000 6 5 0 -273.309028240 0.000000000 0.000006050 0.000000367 0.000000000 1.000000000 7 6 0 -273.309028240 0.000000000 0.000003441 0.000000057 0.000000000 1.000000000 8 7 0 -273.309028240 0.000000000 0.000001013 0.000000023 0.000000000 1.000000000 9 8 0 -273.309028240 0.000000000 0.000000281 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.96 SECONDS ( 1.77 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090282396 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.04 , TOTAL = 3002.5 SECONDS ( 50.0 MIN) WALL CLOCK TIME: STEP = 16.60 , TOTAL = 2916.3 SECONDS ( 48.6 MIN) CPU UTILIZATION: STEP = 96.60%, TOTAL = 102.95% Smallest alpha-alpha delta epsilon is: 0.49014519 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090282396 E(1)= 0.0 E(2)= -1.0706194988 E(MP2)= -274.3796477384 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.21 , TOTAL = 3028.7 SECONDS ( 50.5 MIN) WALL CLOCK TIME: STEP = 25.27 , TOTAL = 2941.6 SECONDS ( 49.0 MIN) CPU UTILIZATION: STEP = 103.73%, TOTAL = 102.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.47 , TOTAL = 3050.2 SECONDS ( 50.8 MIN) WALL CLOCK TIME: STEP = 19.35 , TOTAL = 2960.9 SECONDS ( 49.3 MIN) CPU UTILIZATION: STEP = 110.94%, TOTAL = 103.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 3050.3 SECONDS ( 50.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 2961.1 SECONDS ( 49.4 MIN) CPU UTILIZATION: STEP = 87.79%, TOTAL = 103.01% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.56 , TOTAL = 3070.8 SECONDS ( 51.2 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 2981.3 SECONDS ( 49.7 MIN) CPU UTILIZATION: STEP = 101.69%, TOTAL = 103.00% $VIB IVIB= 1 IATOM= 8 ICOORD= 1 E= -274.3796477384 -3.214223422E-03-2.566455301E-05 1.558009083E-04 2.598301289E-05 5.146059676E-05 -2.489560681E-05-1.651254428E-04-2.014454365E-05 6.580437614E-05 1.376615343E-04 -3.831597675E-05-2.150221225E-05-1.429828944E-04-3.777056909E-05-2.352278489E-05 1.060678164E-05-6.977915033E-06-5.109989479E-05-1.098856753E-04-2.755464506E-05 -7.723952527E-06 3.371126285E-03 7.252076711E-05-1.593785267E-04 8.043807986E-06 -1.094315306E-05 7.048304966E-06-5.762073868E-06-1.054569000E-05 3.227557451E-05 9.658839253E-05 6.440057690E-06-9.193550750E-05 5.555502445E-06 2.964196325E-06 -3.651753815E-05-3.061302313E-06 1.589567927E-05-1.582231603E-05-1.295240053E-05 9.916117849E-06 2.682148765E-05 1.185774617E-05 1.420508222E-05-2.394109933E-05 1.392056690E-05 2.530863384E-05 5.737247817E-05 6.249812276E-06-2.112415956E-05 6.460782299E-05 3.391225357E-07-6.982505414E-07-4.456607416E-06-1.462275563E-05 -1.578333084E-06 1.412644688E-05-1.723154050E-05 1.140897046E-06 2.004980507E-05 -2.085056880E-06 1.465761720E-06 1.688883984E-05 -8.591659081E-02-1.012174908E-03 8.588441425E-02 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.454510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3070.9 SECONDS ( 51.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 2981.3 SECONDS ( 49.7 MIN) CPU UTILIZATION: STEP = 89.85%, TOTAL = 103.00% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62564E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5944 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5642 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4348 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4327 - C 6 XY, SHELL 36, AO 136 0.4327 - H 7 X, SHELL 40, AO 142 0.4322 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4314 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3759 - C 1 XY, SHELL 6, AO 21 0.3755 - C 5 XY, SHELL 30, AO 113 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3063 - H 8 S, SHELL 41, AO 145 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1476 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9877E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9420E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7609E-01 - C 5 S, SHELL 27, AO 98 0.7600E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7201E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6592E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6527E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2330E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 8 S, SHELL 42, AO 146 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1608E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1285E-01 - C 1 Y, SHELL 4, AO 12 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7628E-02 - H 17 S, SHELL 81, AO 218 0.7105E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6548E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6518E-02 - H 8 S, SHELL 43, AO 147 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3810E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3201E-02 - C 1 X, SHELL 5, AO 15 0.2906E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2209E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2116E-02 - C 1 S, SHELL 4, AO 10 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.2049E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1575E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9441E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.6986E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 2 Z, SHELL 11, AO 40 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.2881E-03 - C 3 Z, SHELL 17, AO 63 0.5728E-04 - C 11 S, SHELL 57, AO 176 0.4437E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3320E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332597197 66548 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 3080.5 SECONDS ( 51.3 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 2991.1 SECONDS ( 49.9 MIN) CPU UTILIZATION: STEP = 98.64%, TOTAL = 102.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308971609 -273.308971609 0.004146901 0.000087062 0.000000000 1.000000000 2 1 0 -273.308972778 -0.000001169 0.001322653 0.000028207 0.000000000 1.000000000 3 2 0 -273.308972889 -0.000000110 0.000089268 0.000004884 0.000000000 1.000000000 4 3 0 -273.308972892 -0.000000004 0.000057458 0.000002664 0.000000000 1.000000000 5 4 0 -273.308972893 -0.000000001 0.000008562 0.000000439 0.000000000 1.000000000 6 5 0 -273.308972893 0.000000000 0.000002459 0.000000128 0.000000000 1.000000000 7 6 0 -273.308972893 0.000000000 0.000000950 0.000000031 0.000000000 1.000000000 8 7 0 -273.308972893 0.000000000 0.000000130 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.73 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089728930 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.80 , TOTAL = 3095.3 SECONDS ( 51.6 MIN) WALL CLOCK TIME: STEP = 14.09 , TOTAL = 3005.2 SECONDS ( 50.1 MIN) CPU UTILIZATION: STEP = 105.09%, TOTAL = 103.00% Smallest alpha-alpha delta epsilon is: 0.49022441 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089728930 E(1)= 0.0 E(2)= -1.0706893574 E(MP2)= -274.3796622504 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.10 , TOTAL = 3121.4 SECONDS ( 52.0 MIN) WALL CLOCK TIME: STEP = 25.60 , TOTAL = 3030.8 SECONDS ( 50.5 MIN) CPU UTILIZATION: STEP = 101.94%, TOTAL = 102.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.39 , TOTAL = 3140.8 SECONDS ( 52.3 MIN) WALL CLOCK TIME: STEP = 18.39 , TOTAL = 3049.2 SECONDS ( 50.8 MIN) CPU UTILIZATION: STEP = 105.46%, TOTAL = 103.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3140.9 SECONDS ( 52.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3049.3 SECONDS ( 50.8 MIN) CPU UTILIZATION: STEP = 99.29%, TOTAL = 103.00% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.61 , TOTAL = 3161.5 SECONDS ( 52.7 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 3069.5 SECONDS ( 51.2 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 103.00% $VIB IVIB= 1 IATOM= 8 ICOORD= 2 E= -274.3796622504 -1.955223596E-04-4.394847382E-04-9.897424115E-06 1.312650100E-04 4.728178371E-05 -2.557390248E-05-1.744915403E-04-2.041534228E-05 7.895653394E-05 1.341470726E-04 -4.273811084E-05-2.719894753E-05-1.571227687E-04-3.033908402E-05-2.471648827E-05 -1.604553084E-04-3.547614411E-05-4.612364592E-05 2.768293859E-04-4.396145521E-06 -4.647471538E-05 1.038700211E-04 4.911410223E-04 6.790531685E-05-4.336012047E-06 -4.642370643E-06-1.716448806E-05-6.134933032E-06-1.389804733E-05 2.994361488E-05 9.224015139E-05 6.830736899E-06-9.050879220E-05 4.262844283E-07 1.102117512E-05 -3.831629119E-05-1.465223813E-06 1.396764581E-05-1.592139624E-05-1.230315052E-05 1.082268929E-05 2.699493724E-05 1.194615100E-05 1.728484224E-05-2.492554468E-05 1.601318481E-05 2.942437775E-05 5.376500760E-05-2.388600064E-05-4.531185706E-05 5.356133053E-05 3.232965895E-06 9.352852542E-06 3.308691306E-06-1.486640705E-05 -1.242696971E-06 1.342383654E-05-1.697853459E-05 6.155013007E-07 1.974698761E-05 -2.407988026E-06 2.019110938E-07 1.921537761E-05 -8.127120781E-02 9.067988277E-04 8.436946009E-02 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.393400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 3161.6 SECONDS ( 52.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 3069.5 SECONDS ( 51.2 MIN) CPU UTILIZATION: STEP = 133.11%, TOTAL = 103.00% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62181E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5946 - H 16 Z, SHELL 78, AO 215 0.5932 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5633 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4338 - C 1 XZ, SHELL 6, AO 22 0.4332 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4318 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3756 - C 1 XY, SHELL 6, AO 21 0.3755 - C 5 XY, SHELL 30, AO 113 0.3703 - H 15 Z, SHELL 74, AO 209 0.3702 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2975 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1481 - H 8 X, SHELL 44, AO 148 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1095 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9900E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9421E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8557E-01 - C 1 Z, SHELL 3, AO 9 0.8370E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7694E-01 - C 6 S, SHELL 33, AO 121 0.7617E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7239E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7198E-01 - C 5 Y, SHELL 27, AO 100 0.7195E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6595E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6550E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2178E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1645E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1427E-01 - C 2 X, SHELL 10, AO 34 0.1357E-01 - C 1 Z, SHELL 4, AO 13 0.1356E-01 - C 5 Z, SHELL 28, AO 105 0.1296E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.8034E-02 - H 7 S, SHELL 39, AO 141 0.7712E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6555E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2212E-02 - C 6 S, SHELL 34, AO 125 0.2122E-02 - C 1 S, SHELL 4, AO 10 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1574E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9430E-03 - C 11 Z, SHELL 57, AO 179 0.9193E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.6981E-03 - C 1 Z, SHELL 5, AO 17 0.5851E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5370E-03 - C 2 Z, SHELL 11, AO 40 0.2873E-03 - C 3 Z, SHELL 17, AO 63 0.5720E-04 - C 11 S, SHELL 57, AO 176 0.4434E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3524E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3307E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332567562 66542 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.98 , TOTAL = 3171.6 SECONDS ( 52.9 MIN) WALL CLOCK TIME: STEP = 10.07 , TOTAL = 3079.6 SECONDS ( 51.3 MIN) CPU UTILIZATION: STEP = 99.17%, TOTAL = 102.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308978237 -273.308978237 0.001967128 0.000084626 0.000000000 1.000000000 2 1 0 -273.308979414 -0.000001177 0.000682270 0.000026338 0.000000000 1.000000000 3 2 0 -273.308979523 -0.000000109 0.000074182 0.000005222 0.000000000 1.000000000 4 3 0 -273.308979527 -0.000000004 0.000050879 0.000002234 0.000000000 1.000000000 5 4 0 -273.308979527 -0.000000001 0.000011186 0.000000304 0.000000000 1.000000000 6 5 0 -273.308979527 0.000000000 0.000003913 0.000000107 0.000000000 1.000000000 7 6 0 -273.308979527 0.000000000 0.000000558 0.000000029 0.000000000 1.000000000 8 7 0 -273.308979527 0.000000000 0.000000187 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.04 SECONDS ( 1.76 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089795274 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.12 , TOTAL = 3185.7 SECONDS ( 53.1 MIN) WALL CLOCK TIME: STEP = 15.05 , TOTAL = 3094.7 SECONDS ( 51.6 MIN) CPU UTILIZATION: STEP = 93.83%, TOTAL = 102.94% Smallest alpha-alpha delta epsilon is: 0.49019674 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089795274 E(1)= 0.0 E(2)= -1.0706817056 E(MP2)= -274.3796612331 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.86 , TOTAL = 3211.5 SECONDS ( 53.5 MIN) WALL CLOCK TIME: STEP = 25.26 , TOTAL = 3119.9 SECONDS ( 52.0 MIN) CPU UTILIZATION: STEP = 102.40%, TOTAL = 102.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.90 , TOTAL = 3232.4 SECONDS ( 53.9 MIN) WALL CLOCK TIME: STEP = 18.83 , TOTAL = 3138.7 SECONDS ( 52.3 MIN) CPU UTILIZATION: STEP = 111.02%, TOTAL = 102.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3232.6 SECONDS ( 53.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3138.9 SECONDS ( 52.3 MIN) CPU UTILIZATION: STEP = 99.28%, TOTAL = 102.99% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.55 , TOTAL = 3253.1 SECONDS ( 54.2 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 3159.1 SECONDS ( 52.7 MIN) CPU UTILIZATION: STEP = 101.75%, TOTAL = 102.98% $VIB IVIB= 1 IATOM= 8 ICOORD= 3 E= -274.3796612331 5.689181645E-05 6.635705882E-05-5.085358516E-04 4.624397751E-04 6.061435847E-05 -7.606952336E-05-1.542511002E-04-3.171212970E-05 9.674494847E-05 1.364670859E-04 -3.920953316E-05-2.511014580E-05-1.462425847E-04-3.334309033E-05-2.825777533E-05 -4.748883935E-05-2.102093213E-05-5.198844050E-05-1.412509610E-04-2.286922680E-05 -1.662917827E-05-2.029466268E-04-1.496136529E-05 6.117748648E-04 1.644545646E-05 -8.754021712E-06-7.773220089E-05-1.491127702E-05-1.552902548E-05 4.264459233E-05 9.066254285E-05 4.531582848E-06-9.521597402E-05-7.522673135E-06 1.310876651E-05 -4.199312656E-05-4.681330206E-06 1.254746272E-05-1.534141496E-05-1.242860772E-05 1.168049838E-05 2.717355892E-05 9.418405306E-06 1.607817059E-05-2.515071072E-05 1.318468924E-05 3.177647475E-05 5.632135875E-05-1.151010393E-05-3.472504587E-05 7.131247483E-05-3.918604394E-06 5.534249806E-06 2.090398762E-06-1.643336317E-05 -1.111661111E-06 1.353754277E-05-1.651215744E-05 6.375843705E-07 1.986052089E-05 -5.411541941E-06 3.698260109E-07 2.056407964E-05 -8.174371339E-02-4.438031259E-04 8.520931507E-02 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.412289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3253.2 SECONDS ( 54.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 3159.1 SECONDS ( 52.7 MIN) CPU UTILIZATION: STEP = 89.54%, TOTAL = 102.98% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62463E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5788 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5701 - H 9 Y, SHELL 48, AO 155 0.5664 - H 13 Y, SHELL 66, AO 196 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4391 - C 3 XY, SHELL 18, AO 67 0.4351 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4342 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4320 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4198 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4069 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3818 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 9 S, SHELL 45, AO 151 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2930 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1510 - H 9 X, SHELL 48, AO 154 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9943E-01 - C 2 XX, SHELL 12, AO 41 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9388E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8564E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8372E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7540E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7213E-01 - C 2 Y, SHELL 9, AO 31 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6732E-01 - C 2 X, SHELL 9, AO 30 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2207E-01 - H 9 S, SHELL 46, AO 152 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1435E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7701E-02 - H 10 S, SHELL 51, AO 159 0.7631E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6604E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2559E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2057E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9202E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 1 Z, SHELL 5, AO 17 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.5851E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4433E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 4 S, SHELL 23, AO 83 0.3529E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3315E-04 - C 1 S, SHELL 5, AO 14 0.3315E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332562920 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 3262.8 SECONDS ( 54.4 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 3168.9 SECONDS ( 52.8 MIN) CPU UTILIZATION: STEP = 98.96%, TOTAL = 102.97% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308894481 -273.308894481 0.003707847 0.000298903 0.000000000 1.000000000 2 1 0 -273.308899269 -0.000004788 0.001274200 0.000040237 0.000000000 1.000000000 3 2 0 -273.308899726 -0.000000457 0.000306947 0.000030019 0.000000000 1.000000000 4 3 0 -273.308899771 -0.000000046 0.000136551 0.000004043 0.000000000 1.000000000 5 4 0 -273.308899774 -0.000000003 0.000019492 0.000001351 0.000000000 1.000000000 6 5 0 -273.308899774 0.000000000 0.000008328 0.000000417 0.000000000 1.000000000 7 6 0 -273.308899774 0.000000000 0.000004034 0.000000056 0.000000000 1.000000000 8 7 0 -273.308899774 0.000000000 0.000001036 0.000000015 0.000000000 1.000000000 9 8 0 -273.308899774 0.000000000 0.000000134 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.68 SECONDS ( 1.74 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3088997743 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.77 , TOTAL = 3278.6 SECONDS ( 54.6 MIN) WALL CLOCK TIME: STEP = 16.72 , TOTAL = 3185.6 SECONDS ( 53.1 MIN) CPU UTILIZATION: STEP = 94.30%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49025053 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3088997743 E(1)= 0.0 E(2)= -1.0707485562 E(MP2)= -274.3796483305 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.86 , TOTAL = 3304.4 SECONDS ( 55.1 MIN) WALL CLOCK TIME: STEP = 25.63 , TOTAL = 3211.2 SECONDS ( 53.5 MIN) CPU UTILIZATION: STEP = 100.90%, TOTAL = 102.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.45 , TOTAL = 3323.9 SECONDS ( 55.4 MIN) WALL CLOCK TIME: STEP = 18.17 , TOTAL = 3229.4 SECONDS ( 53.8 MIN) CPU UTILIZATION: STEP = 107.05%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3324.0 SECONDS ( 55.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3229.5 SECONDS ( 53.8 MIN) CPU UTILIZATION: STEP = 99.29%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.56 , TOTAL = 3344.6 SECONDS ( 55.7 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 3249.7 SECONDS ( 54.2 MIN) CPU UTILIZATION: STEP = 101.71%, TOTAL = 102.92% $VIB IVIB= 1 IATOM= 9 ICOORD= 1 E= -274.3796483305 -2.213374272E-04 4.732819033E-05-3.265329286E-05-2.822283427E-03 9.665895653E-05 1.475818639E-04-3.122199512E-04-1.474825950E-05 8.166075938E-05 1.382478321E-04 -5.090985605E-05-2.088448695E-05-1.455786050E-04-4.681765162E-05-2.907384708E-05 1.371401163E-04-7.922513584E-06-6.080905061E-05 1.092150373E-05-1.612226700E-05 -1.899745950E-05 1.836294172E-05-3.218772778E-05 7.076837972E-05 3.229878243E-03 -9.605290050E-05-2.141796152E-04-1.250309753E-04 7.517596998E-07 4.417218657E-05 9.856997137E-05 1.437892253E-06-8.578512901E-05 4.785529769E-06 3.460395799E-05 -5.249622737E-05 2.227081707E-06 2.084027761E-05-1.030537771E-05-8.494710870E-06 1.059302606E-05 2.560568571E-05 7.582366249E-06 1.467518105E-05-2.271507076E-05 9.490919475E-06 3.024937734E-05 5.196776970E-05 3.547978218E-06 6.937958624E-06 8.294946406E-05 6.009953733E-08-1.230984521E-06-9.428194140E-07-9.857318157E-06 -1.573796739E-06 1.306360697E-05-1.772874325E-05 1.337847205E-06 1.998272516E-05 1.716576098E-06 2.151533582E-06 1.108993389E-05 -8.582414909E-02 8.726342991E-04 8.585353306E-02 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.432620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3344.6 SECONDS ( 55.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 3249.8 SECONDS ( 54.2 MIN) CPU UTILIZATION: STEP = 89.82%, TOTAL = 102.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62596E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5747 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5673 - H 9 Y, SHELL 48, AO 155 0.5664 - H 13 Y, SHELL 66, AO 196 0.5632 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5494 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 10 X, SHELL 52, AO 160 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3817 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3098 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 13 S, SHELL 63, AO 192 0.3054 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1476 - H 9 X, SHELL 48, AO 154 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1102 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9828E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9383E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7691E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7522E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7211E-01 - C 2 Y, SHELL 9, AO 31 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6787E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6586E-01 - C 2 X, SHELL 9, AO 30 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3153E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2159E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1524E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1293E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1102E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7704E-02 - H 10 S, SHELL 51, AO 159 0.7632E-02 - H 17 S, SHELL 81, AO 218 0.7110E-02 - C 3 Z, SHELL 16, AO 59 0.6972E-02 - H 21 S, SHELL 97, AO 242 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6531E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6221E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3203E-02 - C 5 X, SHELL 29, AO 107 0.2906E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2118E-02 - C 5 S, SHELL 28, AO 102 0.2118E-02 - C 1 S, SHELL 4, AO 10 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.2049E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1575E-02 - C 6 Z, SHELL 35, AO 132 0.1514E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1224E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 5 Z, SHELL 29, AO 109 0.6989E-03 - C 1 Z, SHELL 5, AO 17 0.5850E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2878E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4437E-04 - C 6 S, SHELL 35, AO 129 0.3535E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3319E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332601970 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 3354.2 SECONDS ( 55.9 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 3259.5 SECONDS ( 54.3 MIN) CPU UTILIZATION: STEP = 98.73%, TOTAL = 102.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308967170 -273.308967170 0.002147929 0.000087806 0.000000000 1.000000000 2 1 0 -273.308968341 -0.000001171 0.000478319 0.000024014 0.000000000 1.000000000 3 2 0 -273.308968452 -0.000000111 0.000111049 0.000004421 0.000000000 1.000000000 4 3 0 -273.308968456 -0.000000004 0.000026472 0.000002297 0.000000000 1.000000000 5 4 0 -273.308968456 -0.000000001 0.000016785 0.000000403 0.000000000 1.000000000 6 5 0 -273.308968456 0.000000000 0.000002914 0.000000127 0.000000000 1.000000000 7 6 0 -273.308968456 0.000000000 0.000000427 0.000000027 0.000000000 1.000000000 8 7 0 -273.308968456 0.000000000 0.000000143 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.31 SECONDS ( 1.79 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089684561 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.40 , TOTAL = 3368.6 SECONDS ( 56.1 MIN) WALL CLOCK TIME: STEP = 15.77 , TOTAL = 3275.3 SECONDS ( 54.6 MIN) CPU UTILIZATION: STEP = 91.29%, TOTAL = 102.85% Smallest alpha-alpha delta epsilon is: 0.49021695 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089684561 E(1)= 0.0 E(2)= -1.0706936410 E(MP2)= -274.3796620972 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.49 , TOTAL = 3395.1 SECONDS ( 56.6 MIN) WALL CLOCK TIME: STEP = 26.09 , TOTAL = 3301.4 SECONDS ( 55.0 MIN) CPU UTILIZATION: STEP = 101.54%, TOTAL = 102.84% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.72 , TOTAL = 3414.8 SECONDS ( 56.9 MIN) WALL CLOCK TIME: STEP = 18.38 , TOTAL = 3319.7 SECONDS ( 55.3 MIN) CPU UTILIZATION: STEP = 107.28%, TOTAL = 102.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3415.0 SECONDS ( 56.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3319.9 SECONDS ( 55.3 MIN) CPU UTILIZATION: STEP = 99.39%, TOTAL = 102.86% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 3435.6 SECONDS ( 57.3 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 3340.1 SECONDS ( 55.7 MIN) CPU UTILIZATION: STEP = 102.14%, TOTAL = 102.86% $VIB IVIB= 1 IATOM= 9 ICOORD= 2 E= -274.3796620972 -1.445289768E-04 3.461519810E-05-2.746899867E-05 1.648708930E-04-4.362963230E-04 -3.422895323E-05 1.240847626E-04-4.640306684E-05 6.386657406E-05 1.473826168E-04 -1.996208401E-05-2.806865988E-05-1.476414301E-04-4.427001730E-05-2.752784052E-05 1.410055777E-04-7.675626175E-06-5.819324179E-05 3.256678463E-06-1.378753041E-05 -2.185904604E-05 1.090566961E-05-2.209732138E-05 5.700430146E-05-8.063910954E-05 5.040747966E-04-3.000884604E-05-2.775755210E-04-5.907252385E-06 5.334965227E-05 9.591107155E-05 1.625780990E-05-1.069875762E-04 2.381341918E-05-3.282437724E-05 -1.376650010E-05-1.023644970E-05 1.157965378E-05-1.392082093E-05-1.665502236E-05 1.406528306E-05 2.728859493E-05 7.815192788E-06 1.396986922E-05-2.415121676E-05 7.223374262E-06 3.215379566E-05 5.481335098E-05-3.261709640E-07 2.060715126E-06 7.730494152E-05-3.826419923E-06-1.501584274E-06-2.996588987E-07-1.748306614E-05 -9.822301527E-07 1.003348183E-05-1.839924985E-05 4.276409922E-07 2.106719587E-05 -8.957839556E-06 2.502651772E-06 2.175326447E-05 -8.245008698E-02 9.889143855E-04 8.554006968E-02 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.727989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 3435.7 SECONDS ( 57.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 3340.1 SECONDS ( 55.7 MIN) CPU UTILIZATION: STEP = 133.69%, TOTAL = 102.86% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62655E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5757 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5663 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4347 - C 1 XZ, SHELL 6, AO 22 0.4341 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4318 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3811 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3054 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2931 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1475 - H 9 X, SHELL 48, AO 154 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1101 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9820E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9387E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8558E-01 - C 1 Z, SHELL 3, AO 9 0.8371E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7690E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7524E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7235E-01 - C 3 S, SHELL 15, AO 52 0.7209E-01 - C 2 Y, SHELL 9, AO 31 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6579E-01 - C 2 X, SHELL 9, AO 30 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2159E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1426E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1195E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 2 Z, SHELL 10, AO 36 0.1181E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1111E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1104E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.8035E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7109E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6545E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6526E-02 - H 8 S, SHELL 43, AO 147 0.6229E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2555E-02 - C 2 X, SHELL 11, AO 38 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2048E-02 - C 2 S, SHELL 10, AO 33 0.1822E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1517E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1224E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9439E-03 - C 11 Z, SHELL 57, AO 179 0.9197E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5374E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3535E-04 - C 4 S, SHELL 23, AO 83 0.3527E-04 - C 2 S, SHELL 11, AO 37 0.3354E-04 - C 3 S, SHELL 17, AO 60 0.3318E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332582104 66545 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 3445.3 SECONDS ( 57.4 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 3349.9 SECONDS ( 55.8 MIN) CPU UTILIZATION: STEP = 99.15%, TOTAL = 102.85% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308982401 -273.308982401 0.001981427 0.000080403 0.000000000 1.000000000 2 1 0 -273.308983571 -0.000001170 0.000598910 0.000021523 0.000000000 1.000000000 3 2 0 -273.308983679 -0.000000108 0.000073647 0.000005310 0.000000000 1.000000000 4 3 0 -273.308983683 -0.000000004 0.000030943 0.000002546 0.000000000 1.000000000 5 4 0 -273.308983684 -0.000000001 0.000011319 0.000000294 0.000000000 1.000000000 6 5 0 -273.308983684 0.000000000 0.000002786 0.000000113 0.000000000 1.000000000 7 6 0 -273.308983684 0.000000000 0.000000737 0.000000023 0.000000000 1.000000000 8 7 0 -273.308983684 0.000000000 0.000000194 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.82 SECONDS ( 1.85 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089836837 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.88 , TOTAL = 3460.2 SECONDS ( 57.7 MIN) WALL CLOCK TIME: STEP = 14.70 , TOTAL = 3364.6 SECONDS ( 56.1 MIN) CPU UTILIZATION: STEP = 101.27%, TOTAL = 102.84% Smallest alpha-alpha delta epsilon is: 0.49020362 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089836837 E(1)= 0.0 E(2)= -1.0706782305 E(MP2)= -274.3796619142 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.38 , TOTAL = 3486.6 SECONDS ( 58.1 MIN) WALL CLOCK TIME: STEP = 25.33 , TOTAL = 3389.9 SECONDS ( 56.5 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 102.85% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.18 , TOTAL = 3507.8 SECONDS ( 58.5 MIN) WALL CLOCK TIME: STEP = 19.03 , TOTAL = 3408.9 SECONDS ( 56.8 MIN) CPU UTILIZATION: STEP = 111.33%, TOTAL = 102.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3507.9 SECONDS ( 58.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3409.1 SECONDS ( 56.8 MIN) CPU UTILIZATION: STEP = 99.48%, TOTAL = 102.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.69 , TOTAL = 3528.6 SECONDS ( 58.8 MIN) WALL CLOCK TIME: STEP = 20.29 , TOTAL = 3429.4 SECONDS ( 57.2 MIN) CPU UTILIZATION: STEP = 101.95%, TOTAL = 102.89% $VIB IVIB= 1 IATOM= 9 ICOORD= 3 E= -274.3796619142 2.136958715E-04 4.048856161E-05-8.187839285E-05 2.891773977E-04 3.076935857E-05 -4.896652411E-04-3.339019612E-04-3.672104243E-06 6.054058228E-05 1.355059730E-04 -5.832580430E-05-1.744351875E-05-1.472411022E-04-4.385810595E-05-3.076655236E-05 1.428618039E-04 3.231258767E-06-3.675011616E-05 2.190897778E-06-1.190855878E-05 -8.562747125E-06 2.829103071E-05-3.446828560E-05-1.285290273E-05-2.032878740E-04 -3.097402215E-05 5.401379010E-04-1.590176513E-04-4.018859033E-06 3.328156467E-05 7.928742648E-05 5.536584106E-06-8.073005424E-05-9.381859178E-06 3.934040756E-05 -5.151454914E-05 8.020917108E-07 1.342436688E-05-1.152358930E-05-1.085136881E-05 8.682563032E-06 2.455072300E-05 7.692969602E-06 1.320446568E-05-2.219289557E-05 7.800174565E-06 3.364858199E-05 5.246731956E-05-8.855059065E-06-3.580239423E-06 7.813811316E-05-7.891209455E-06 3.035859474E-06 1.711673404E-06-1.208695230E-05 -2.996625041E-06 1.451689580E-05-1.725001160E-05-4.403468261E-07 2.065936710E-05 2.459412340E-06 2.880944526E-06 1.787641776E-05 -8.118077446E-02 3.141208636E-04 8.528005343E-02 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.395894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 3528.6 SECONDS ( 58.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 3429.4 SECONDS ( 57.2 MIN) CPU UTILIZATION: STEP = 128.44%, TOTAL = 102.89% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62608E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5744 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5656 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4336 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4317 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4197 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4107 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3822 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3590 - H 10 Z, SHELL 52, AO 162 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3096 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2910 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1911 - H 10 Y, SHELL 52, AO 161 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1477 - H 9 X, SHELL 48, AO 154 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1099 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9837E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8561E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8345E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7154E-01 - C 2 Y, SHELL 9, AO 31 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6599E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2276E-01 - H 10 S, SHELL 50, AO 158 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1439E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1357E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1295E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1194E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1145E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1114E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1103E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8042E-02 - H 7 S, SHELL 39, AO 141 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.7713E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7629E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6562E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2567E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1224E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6992E-03 - C 1 Z, SHELL 5, AO 17 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.5851E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.2878E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3537E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332616436 66552 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 3538.3 SECONDS ( 59.0 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 3439.1 SECONDS ( 57.3 MIN) CPU UTILIZATION: STEP = 98.94%, TOTAL = 102.88% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309002802 -273.309002802 0.001909077 0.000089732 0.000000000 1.000000000 2 1 0 -273.309004474 -0.000001672 0.000493564 0.000026281 0.000000000 1.000000000 3 2 0 -273.309004632 -0.000000158 0.000155882 0.000007364 0.000000000 1.000000000 4 3 0 -273.309004641 -0.000000009 0.000118216 0.000002033 0.000000000 1.000000000 5 4 0 -273.309004641 -0.000000001 0.000021979 0.000000465 0.000000000 1.000000000 6 5 0 -273.309004641 0.000000000 0.000003231 0.000000153 0.000000000 1.000000000 7 6 0 -273.309004641 0.000000000 0.000003304 0.000000053 0.000000000 1.000000000 8 7 0 -273.309004641 0.000000000 0.000000445 0.000000011 0.000000000 1.000000000 9 8 0 -273.309004641 0.000000000 0.000000087 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.77 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090046415 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.86 , TOTAL = 3555.1 SECONDS ( 59.3 MIN) WALL CLOCK TIME: STEP = 16.86 , TOTAL = 3456.0 SECONDS ( 57.6 MIN) CPU UTILIZATION: STEP = 100.05%, TOTAL = 102.87% Smallest alpha-alpha delta epsilon is: 0.49032317 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090046415 E(1)= 0.0 E(2)= -1.0706556246 E(MP2)= -274.3796602660 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.82 , TOTAL = 3582.0 SECONDS ( 59.7 MIN) WALL CLOCK TIME: STEP = 25.92 , TOTAL = 3481.9 SECONDS ( 58.0 MIN) CPU UTILIZATION: STEP = 103.48%, TOTAL = 102.87% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.48 , TOTAL = 3601.4 SECONDS ( 60.0 MIN) WALL CLOCK TIME: STEP = 18.29 , TOTAL = 3500.2 SECONDS ( 58.3 MIN) CPU UTILIZATION: STEP = 106.52%, TOTAL = 102.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3601.6 SECONDS ( 60.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3500.3 SECONDS ( 58.3 MIN) CPU UTILIZATION: STEP = 99.32%, TOTAL = 102.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.45 , TOTAL = 3622.0 SECONDS ( 60.4 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 3520.5 SECONDS ( 58.7 MIN) CPU UTILIZATION: STEP = 101.17%, TOTAL = 102.88% $VIB IVIB= 1 IATOM= 10 ICOORD= 1 E= -274.3796602660 -1.008594095E-04 1.343711130E-04 2.380323691E-05-7.219295717E-04-7.461400558E-04 -4.604921735E-04-1.344670601E-04 9.635350371E-05 1.255661728E-04 1.327584656E-04 -2.846420705E-05-3.289908273E-05-1.471177612E-04-4.979072102E-05-3.324557440E-05 1.297116065E-04-6.672943788E-06-4.288018453E-05 6.315677989E-06-1.553343095E-05 -2.885928142E-05 1.209143005E-05-2.686411228E-05 4.766858619E-05-1.177758618E-04 -2.819528069E-04-1.627285861E-04 8.659071553E-04 8.324705977E-04 5.038830762E-04 9.047446912E-05 3.924432561E-06-8.847873153E-05 5.272879928E-06 5.788016413E-06 -3.409988702E-05 6.845276286E-07 1.807355230E-05-1.281478930E-05-6.912134611E-06 1.560751954E-05 2.729820326E-05 7.565654957E-06 1.394068117E-05-2.328666102E-05 8.762024942E-06 3.196855976E-05 5.339412682E-05 3.450419018E-06 3.992213342E-06 8.176851614E-05 6.570359839E-07 1.295170420E-06 1.449032574E-06-1.600619730E-05 -6.582342923E-07 1.540225043E-05-1.510565706E-05-1.574190019E-06 2.158645108E-05 -3.477693700E-06-1.346562920E-07 1.796529729E-05 -8.087109633E-02-1.837902344E-03 8.391830155E-02 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.055380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3622.1 SECONDS ( 60.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 3520.6 SECONDS ( 58.7 MIN) CPU UTILIZATION: STEP = 89.67%, TOTAL = 102.88% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62498E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5744 - H 9 Z, SHELL 48, AO 156 0.5664 - H 9 Y, SHELL 48, AO 155 0.5664 - H 13 Y, SHELL 66, AO 196 0.5632 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4308 - C 2 XZ, SHELL 12, AO 45 0.4265 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4066 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3786 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3560 - H 10 Z, SHELL 52, AO 162 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 14 S, SHELL 67, AO 198 0.3090 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2904 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1902 - H 10 Y, SHELL 52, AO 161 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1100 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9836E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9383E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8561E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8315E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7514E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7130E-01 - C 2 Y, SHELL 9, AO 31 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6571E-01 - C 2 X, SHELL 9, AO 30 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2252E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1425E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1114E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.8037E-02 - H 7 S, SHELL 39, AO 141 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7637E-02 - H 10 S, SHELL 51, AO 159 0.7629E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6547E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3201E-02 - C 1 X, SHELL 5, AO 15 0.2903E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2047E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9435E-03 - C 11 Z, SHELL 57, AO 179 0.9199E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.5853E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5723E-04 - C 11 S, SHELL 57, AO 176 0.4429E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3315E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332608668 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 3631.7 SECONDS ( 60.5 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 3530.3 SECONDS ( 58.8 MIN) CPU UTILIZATION: STEP = 99.22%, TOTAL = 102.87% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309016005 -273.309016005 0.001301647 0.000220329 0.000000000 1.000000000 2 1 0 -273.309019629 -0.000003624 0.000601407 0.000042988 0.000000000 1.000000000 3 2 0 -273.309019964 -0.000000335 0.000190340 0.000020846 0.000000000 1.000000000 4 3 0 -273.309019995 -0.000000032 0.000068197 0.000003166 0.000000000 1.000000000 5 4 0 -273.309019997 -0.000000002 0.000016250 0.000000860 0.000000000 1.000000000 6 5 0 -273.309019997 0.000000000 0.000005649 0.000000348 0.000000000 1.000000000 7 6 0 -273.309019997 0.000000000 0.000002051 0.000000070 0.000000000 1.000000000 8 7 0 -273.309019997 0.000000000 0.000000516 0.000000017 0.000000000 1.000000000 9 8 0 -273.309019997 0.000000000 0.000000095 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.86 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090199974 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.94 , TOTAL = 3648.6 SECONDS ( 60.8 MIN) WALL CLOCK TIME: STEP = 17.19 , TOTAL = 3547.5 SECONDS ( 59.1 MIN) CPU UTILIZATION: STEP = 98.54%, TOTAL = 102.85% Smallest alpha-alpha delta epsilon is: 0.49018335 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090199974 E(1)= 0.0 E(2)= -1.0706325876 E(MP2)= -274.3796525850 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.43 , TOTAL = 3675.1 SECONDS ( 61.3 MIN) WALL CLOCK TIME: STEP = 26.27 , TOTAL = 3573.8 SECONDS ( 59.6 MIN) CPU UTILIZATION: STEP = 100.58%, TOTAL = 102.83% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.86 , TOTAL = 3694.9 SECONDS ( 61.6 MIN) WALL CLOCK TIME: STEP = 17.84 , TOTAL = 3591.6 SECONDS ( 59.9 MIN) CPU UTILIZATION: STEP = 111.29%, TOTAL = 102.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3695.1 SECONDS ( 61.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3591.7 SECONDS ( 59.9 MIN) CPU UTILIZATION: STEP = 98.25%, TOTAL = 102.88% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 3715.7 SECONDS ( 61.9 MIN) WALL CLOCK TIME: STEP = 20.21 , TOTAL = 3612.0 SECONDS ( 60.2 MIN) CPU UTILIZATION: STEP = 101.91%, TOTAL = 102.87% $VIB IVIB= 1 IATOM= 10 ICOORD= 2 E= -274.3796525850 -1.241174485E-04 5.962984461E-05-1.499883090E-05-6.837934959E-04-2.167685705E-03 -1.005293370E-03-2.815256845E-04-2.470426681E-04-4.957126587E-05 1.673989042E-04 -7.714473497E-05 2.232195759E-05-1.489882178E-04-4.065717600E-05-2.628317832E-05 1.355621992E-04 3.636716760E-06-5.342103220E-05 9.409165205E-06-8.659588444E-06 -2.463168816E-05 1.120409337E-05-3.045516233E-05 4.999410151E-05 1.335524658E-05 -5.898631700E-06-3.545863996E-06 8.476493103E-04 2.414559957E-03 1.082727532E-03 8.860138473E-05 1.644420940E-05-1.100112339E-04 3.284749797E-06 1.828188103E-05 -4.389827533E-05-3.155210528E-06 1.717379987E-05-1.230164161E-05-1.733113527E-05 -6.021174560E-06 1.599560357E-05 8.184425785E-06 1.414870385E-05-2.490760810E-05 1.005673265E-05 3.218896887E-05 5.248482592E-05-8.470535960E-07-1.067784871E-07 7.991051691E-05-4.667447462E-06-6.138895523E-07 1.035042281E-06-1.134860385E-05 3.512859508E-06 1.349614360E-05-1.650841898E-05 4.001981823E-06 3.097723114E-05 -2.423495502E-06 7.065876537E-07 1.992103130E-05 -8.258462423E-02-3.141688454E-03 8.293379833E-02 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.509853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3715.7 SECONDS ( 61.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 3612.0 SECONDS ( 60.2 MIN) CPU UTILIZATION: STEP = 90.28%, TOTAL = 102.87% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62240E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5753 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5664 - H 13 Y, SHELL 66, AO 196 0.5658 - H 9 Y, SHELL 48, AO 155 0.5632 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5494 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4332 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4287 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4107 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4070 - C 2 Z, SHELL 8, AO 28 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3787 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 14 Z, SHELL 70, AO 203 0.3611 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3094 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2976 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2927 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1906 - H 10 Y, SHELL 52, AO 161 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1098 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9841E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8560E-01 - C 1 Z, SHELL 3, AO 9 0.8369E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7522E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7142E-01 - C 2 Y, SHELL 9, AO 31 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6581E-01 - C 2 X, SHELL 9, AO 30 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2267E-01 - H 10 S, SHELL 50, AO 158 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2002E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1424E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1200E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1111E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1103E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8041E-02 - H 7 S, SHELL 39, AO 141 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7665E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6547E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3205E-02 - C 1 X, SHELL 5, AO 15 0.3203E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2555E-02 - C 4 X, SHELL 23, AO 84 0.2552E-02 - C 2 X, SHELL 11, AO 38 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2049E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9205E-03 - C 6 Y, SHELL 35, AO 131 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.6982E-03 - C 1 Z, SHELL 5, AO 17 0.5838E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5372E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3528E-04 - C 4 S, SHELL 23, AO 83 0.3522E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3315E-04 - C 1 S, SHELL 5, AO 14 0.3315E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332589109 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 3725.3 SECONDS ( 62.1 MIN) WALL CLOCK TIME: STEP = 9.77 , TOTAL = 3621.8 SECONDS ( 60.4 MIN) CPU UTILIZATION: STEP = 98.37%, TOTAL = 102.86% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309008162 -273.309008162 0.001018357 0.000112223 0.000000000 1.000000000 2 1 0 -273.309010080 -0.000001918 0.000461105 0.000029706 0.000000000 1.000000000 3 2 0 -273.309010257 -0.000000177 0.000242251 0.000009680 0.000000000 1.000000000 4 3 0 -273.309010272 -0.000000015 0.000077919 0.000002177 0.000000000 1.000000000 5 4 0 -273.309010273 -0.000000001 0.000015814 0.000000632 0.000000000 1.000000000 6 5 0 -273.309010273 0.000000000 0.000008752 0.000000240 0.000000000 1.000000000 7 6 0 -273.309010273 0.000000000 0.000002102 0.000000054 0.000000000 1.000000000 8 7 0 -273.309010273 0.000000000 0.000000207 0.000000015 0.000000000 1.000000000 9 8 0 -273.309010273 0.000000000 0.000000239 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.83 SECONDS ( 1.98 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3090102727 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.88 , TOTAL = 3743.2 SECONDS ( 62.4 MIN) WALL CLOCK TIME: STEP = 17.00 , TOTAL = 3638.8 SECONDS ( 60.6 MIN) CPU UTILIZATION: STEP = 105.14%, TOTAL = 102.87% Smallest alpha-alpha delta epsilon is: 0.49033008 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090102727 E(1)= 0.0 E(2)= -1.0706483746 E(MP2)= -274.3796586473 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.33 , TOTAL = 3769.5 SECONDS ( 62.8 MIN) WALL CLOCK TIME: STEP = 25.27 , TOTAL = 3664.0 SECONDS ( 61.1 MIN) CPU UTILIZATION: STEP = 104.21%, TOTAL = 102.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.64 , TOTAL = 3789.2 SECONDS ( 63.2 MIN) WALL CLOCK TIME: STEP = 18.19 , TOTAL = 3682.2 SECONDS ( 61.4 MIN) CPU UTILIZATION: STEP = 107.98%, TOTAL = 102.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3789.3 SECONDS ( 63.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3682.4 SECONDS ( 61.4 MIN) CPU UTILIZATION: STEP = 99.49%, TOTAL = 102.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 3809.9 SECONDS ( 63.5 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 3702.6 SECONDS ( 61.7 MIN) CPU UTILIZATION: STEP = 101.84%, TOTAL = 102.90% $VIB IVIB= 1 IATOM= 10 ICOORD= 3 E= -274.3796586473 -2.629728934E-04-2.214779375E-04-1.780486004E-04-3.189600081E-04-9.208550454E-04 -1.015080474E-03-9.982117741E-05 1.171960136E-04 1.377730075E-04 1.189136946E-04 -1.523683615E-05-3.601663565E-05-1.457868057E-04-4.559849593E-05-3.324674211E-05 1.630286216E-04 1.382421239E-05-1.259973855E-04 1.835216423E-07-1.057131555E-05 -1.063782986E-05 1.137302412E-05-2.995965940E-05 6.486443799E-05 1.231898124E-05 1.065433959E-05-8.961161652E-06 4.658064307E-04 1.028479190E-03 1.150976147E-03 9.638459361E-05 1.458704943E-05-7.930103705E-05 2.081190205E-06 2.944350132E-06 -3.751301334E-05-3.892115190E-06 1.272985250E-05-1.598126913E-05-1.133344375E-05 2.095577532E-05 3.246202289E-05 8.356617650E-06 1.259109728E-05-2.199294919E-05 9.907233400E-06 3.126819323E-05 5.444442452E-05-2.255044399E-07 4.341557463E-06 8.094006363E-05-8.969848448E-06-2.110310520E-05-1.133696623E-05-1.501611506E-05 -3.431424197E-06 1.493529992E-05-1.936062739E-05-1.054579269E-06 1.867904743E-05 -2.015369616E-06-2.832310074E-07 1.903961103E-05 -8.236166723E-02-2.584237410E-03 8.390741360E-02 ATOM 11 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.170982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3809.9 SECONDS ( 63.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 3702.6 SECONDS ( 61.7 MIN) CPU UTILIZATION: STEP = 44.78%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62751E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6082 - H 12 Y, SHELL 62, AO 190 0.6075 - H 21 Z, SHELL 98, AO 245 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5907 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5357 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4537 - C 3 XZ, SHELL 18, AO 68 0.4420 - H 19 X, SHELL 90, AO 231 0.4419 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4240 - C 11 Y, SHELL 54, AO 166 0.4229 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4083 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4044 - C 11 XZ, SHELL 58, AO 184 0.4012 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3625 - H 20 Z, SHELL 94, AO 239 0.3625 - H 19 Z, SHELL 90, AO 233 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3500 - C 11 XY, SHELL 58, AO 183 0.3394 - C 3 YZ, SHELL 18, AO 69 0.3190 - H 19 S, SHELL 87, AO 228 0.3190 - H 20 S, SHELL 91, AO 234 0.3120 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2609 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2025 - H 20 Y, SHELL 94, AO 238 0.2025 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1455 - H 21 X, SHELL 98, AO 243 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1263 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1146 - C 3 ZZ, SHELL 18, AO 66 0.1118 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1008 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9388E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9147E-01 - C 11 S, SHELL 55, AO 168 0.8684E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8368E-01 - C 4 Z, SHELL 21, AO 78 0.8368E-01 - C 2 Z, SHELL 9, AO 32 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7540E-01 - C 11 Z, SHELL 55, AO 171 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7235E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6233E-01 - C 11 Y, SHELL 55, AO 170 0.6167E-01 - C 11 X, SHELL 55, AO 169 0.3481E-01 - C 11 X, SHELL 56, AO 173 0.3202E-01 - C 11 Y, SHELL 56, AO 174 0.2843E-01 - H 19 S, SHELL 88, AO 229 0.2843E-01 - H 20 S, SHELL 92, AO 235 0.2642E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1935E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1544E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 2 X, SHELL 10, AO 34 0.1430E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1274E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1148E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - H 19 S, SHELL 89, AO 230 0.1123E-01 - H 20 S, SHELL 93, AO 236 0.1107E-01 - C 3 X, SHELL 16, AO 57 0.1106E-01 - C 4 Y, SHELL 22, AO 81 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7701E-02 - H 10 S, SHELL 51, AO 159 0.7700E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7142E-02 - C 3 Z, SHELL 16, AO 59 0.6912E-02 - H 21 S, SHELL 97, AO 242 0.6548E-02 - H 9 S, SHELL 47, AO 153 0.6548E-02 - H 13 S, SHELL 65, AO 194 0.6525E-02 - H 8 S, SHELL 43, AO 147 0.6525E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3821E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2553E-02 - C 2 X, SHELL 11, AO 38 0.2553E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1825E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1511E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9469E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6973E-03 - C 5 Z, SHELL 29, AO 109 0.6973E-03 - C 1 Z, SHELL 5, AO 17 0.5855E-03 - C 3 Y, SHELL 17, AO 62 0.5355E-03 - C 4 Z, SHELL 23, AO 86 0.5355E-03 - C 2 Z, SHELL 11, AO 40 0.2902E-03 - C 3 Z, SHELL 17, AO 63 0.5753E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 4 S, SHELL 23, AO 83 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3358E-04 - C 3 S, SHELL 17, AO 60 0.3313E-04 - C 5 S, SHELL 29, AO 106 0.3313E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332564183 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.69 , TOTAL = 3819.6 SECONDS ( 63.7 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 3712.4 SECONDS ( 61.9 MIN) CPU UTILIZATION: STEP = 99.50%, TOTAL = 102.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308948057 -273.308948057 0.005496005 0.000823634 0.000000000 1.000000000 2 1 0 -273.308960865 -0.000012808 0.002466473 0.000095245 0.000000000 1.000000000 3 2 0 -273.308962107 -0.000001242 0.000644358 0.000037613 0.000000000 1.000000000 4 3 0 -273.308962146 -0.000000039 0.000283274 0.000006506 0.000000000 1.000000000 5 4 0 -273.308962150 -0.000000004 0.000047246 0.000001907 0.000000000 1.000000000 6 5 0 -273.308962150 0.000000000 0.000011352 0.000000359 0.000000000 1.000000000 7 6 0 -273.308962150 0.000000000 0.000003194 0.000000107 0.000000000 1.000000000 8 7 0 -273.308962150 0.000000000 0.000001035 0.000000025 0.000000000 1.000000000 9 8 0 -273.308962150 0.000000000 0.000000309 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.99 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089621503 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.04 , TOTAL = 3835.6 SECONDS ( 63.9 MIN) WALL CLOCK TIME: STEP = 16.15 , TOTAL = 3728.5 SECONDS ( 62.1 MIN) CPU UTILIZATION: STEP = 99.28%, TOTAL = 102.87% Smallest alpha-alpha delta epsilon is: 0.49013904 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089621503 E(1)= 0.0 E(2)= -1.0706728201 E(MP2)= -274.3796349704 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.54 , TOTAL = 3862.2 SECONDS ( 64.4 MIN) WALL CLOCK TIME: STEP = 25.21 , TOTAL = 3753.7 SECONDS ( 62.6 MIN) CPU UTILIZATION: STEP = 105.26%, TOTAL = 102.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.86 , TOTAL = 3883.0 SECONDS ( 64.7 MIN) WALL CLOCK TIME: STEP = 19.81 , TOTAL = 3773.5 SECONDS ( 62.9 MIN) CPU UTILIZATION: STEP = 105.28%, TOTAL = 102.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3883.2 SECONDS ( 64.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3773.7 SECONDS ( 62.9 MIN) CPU UTILIZATION: STEP = 97.94%, TOTAL = 102.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.56 , TOTAL = 3903.7 SECONDS ( 65.1 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 3793.8 SECONDS ( 63.2 MIN) CPU UTILIZATION: STEP = 101.92%, TOTAL = 102.90% $VIB IVIB= 1 IATOM= 11 ICOORD= 1 E= -274.3796349704 -1.452860345E-04 6.528328398E-05-3.561841363E-05 1.483201631E-04 4.977200851E-05 -1.434930813E-04-1.073849438E-03-2.161905966E-05 4.313593640E-04 1.652289760E-04 -3.029537272E-05-1.308742950E-04-1.608505210E-04-6.806384014E-05-3.662220314E-05 1.352221287E-04-7.213653291E-06-5.056924710E-05 1.242784780E-05-1.202841392E-05 -2.890220085E-05 1.291951448E-05-3.064280272E-05 4.994176909E-05 4.344226754E-06 -9.412012709E-06-2.643316127E-05-1.026736466E-05-1.629961293E-05 3.275781324E-05 5.847957172E-03 2.273192845E-06 2.062743008E-04-8.538569158E-05 9.546661887E-06 3.000323258E-04 3.244572299E-06 1.026490626E-05-2.759194909E-05-1.322704948E-05 1.432062611E-05 2.966140489E-05 1.327155392E-05 1.222500578E-05-3.108376452E-05 1.344018123E-05 3.237608448E-05 5.164293825E-05-1.088129480E-06 8.364869870E-08 7.893277742E-05-4.305575458E-06-8.322120328E-07-1.273422534E-06-8.399388068E-04 7.739076706E-04-4.279568878E-04-8.423740076E-04-7.746601891E-04-4.215182894E-04 -3.179803717E-03 1.014081367E-06 1.813342212E-04 -7.865999214E-02 6.795649636E-06 8.513369697E-02 ATOM 11 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.010019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 3903.8 SECONDS ( 65.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 3793.9 SECONDS ( 63.2 MIN) CPU UTILIZATION: STEP = 90.70%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62475E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5747 - H 13 Z, SHELL 66, AO 197 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4473 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4387 - H 19 X, SHELL 90, AO 231 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3651 - H 20 Z, SHELL 94, AO 239 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3550 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3519 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3197 - H 20 S, SHELL 91, AO 234 0.3175 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2034 - H 20 Y, SHELL 94, AO 238 0.1983 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9154E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7478E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6158E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2866E-01 - H 20 S, SHELL 92, AO 235 0.2784E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 2 X, SHELL 10, AO 34 0.1427E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1195E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1130E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8043E-02 - H 7 S, SHELL 39, AO 141 0.8033E-02 - H 15 S, SHELL 73, AO 206 0.7710E-02 - H 14 S, SHELL 69, AO 200 0.7700E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6531E-02 - H 8 S, SHELL 43, AO 147 0.6525E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3210E-02 - C 1 X, SHELL 5, AO 15 0.3195E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2559E-02 - C 2 X, SHELL 11, AO 38 0.2555E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2118E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.7000E-03 - C 1 Z, SHELL 5, AO 17 0.6977E-03 - C 5 Z, SHELL 29, AO 109 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5410E-03 - C 2 Z, SHELL 11, AO 40 0.5342E-03 - C 4 Z, SHELL 23, AO 86 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3326E-04 - C 1 S, SHELL 5, AO 14 0.3306E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 333233635 66674 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 3913.4 SECONDS ( 65.2 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 3803.6 SECONDS ( 63.4 MIN) CPU UTILIZATION: STEP = 98.75%, TOTAL = 102.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308936473 -273.308936473 0.053879744 0.000845114 0.000000000 1.000000000 2 1 0 -273.308949541 -0.000013068 0.011311780 0.000085854 0.000000000 1.000000000 3 2 0 -273.308950790 -0.000001249 0.001806817 0.000036119 0.000000000 1.000000000 4 3 0 -273.308950830 -0.000000040 0.000838047 0.000006109 0.000000000 1.000000000 5 4 0 -273.308950833 -0.000000003 0.000059831 0.000001098 0.000000000 1.000000000 6 5 0 -273.308950833 0.000000000 0.000037495 0.000000362 0.000000000 1.000000000 7 6 0 -273.308950833 0.000000000 0.000009783 0.000000060 0.000000000 1.000000000 8 7 0 -273.308950833 0.000000000 0.000000821 0.000000031 0.000000000 1.000000000 9 8 0 -273.308950833 0.000000000 0.000000813 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.07 SECONDS ( 1.79 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089508328 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.13 , TOTAL = 3929.5 SECONDS ( 65.5 MIN) WALL CLOCK TIME: STEP = 17.37 , TOTAL = 3821.0 SECONDS ( 63.7 MIN) CPU UTILIZATION: STEP = 92.86%, TOTAL = 102.84% Smallest alpha-alpha delta epsilon is: 0.49016922 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089508328 E(1)= 0.0 E(2)= -1.0706835909 E(MP2)= -274.3796344237 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.47 , TOTAL = 3956.0 SECONDS ( 65.9 MIN) WALL CLOCK TIME: STEP = 25.15 , TOTAL = 3846.1 SECONDS ( 64.1 MIN) CPU UTILIZATION: STEP = 105.28%, TOTAL = 102.86% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.86 , TOTAL = 3976.8 SECONDS ( 66.3 MIN) WALL CLOCK TIME: STEP = 19.16 , TOTAL = 3865.3 SECONDS ( 64.4 MIN) CPU UTILIZATION: STEP = 108.87%, TOTAL = 102.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3977.0 SECONDS ( 66.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3865.4 SECONDS ( 64.4 MIN) CPU UTILIZATION: STEP = 99.52%, TOTAL = 102.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.50 , TOTAL = 3997.5 SECONDS ( 66.6 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 3885.6 SECONDS ( 64.8 MIN) CPU UTILIZATION: STEP = 101.69%, TOTAL = 102.88% $VIB IVIB= 1 IATOM= 11 ICOORD= 2 E= -274.3796344237 -1.016648225E-04 1.230181408E-05-1.012854789E-05 3.567958555E-05 3.079523731E-05 2.796872812E-04-1.631970520E-04-7.946167423E-04 8.737832154E-05 2.131505377E-04 -5.477546860E-05-3.241871961E-04-1.723105942E-04-1.047325387E-04-5.921029673E-05 1.298948433E-04-2.318482425E-05-5.953933962E-05 4.864379341E-06-1.331480681E-05 -7.265479630E-07 7.741032889E-06-3.128260237E-05 5.003978364E-05-6.544085875E-06 -5.810135656E-06-1.286393957E-05-1.339192079E-05-4.939894610E-06 3.853799896E-05 5.507555409E-05 5.894699334E-03-1.345983049E-04 3.329729278E-07 1.102124259E-05 -4.028383610E-05 1.716072297E-06 2.172087145E-05-1.407097425E-05-8.888446958E-06 1.986071992E-05 1.697680905E-05 1.017393173E-05 1.393435698E-05-4.417018678E-05 9.897717212E-06 3.129362385E-05 5.553891135E-05-6.084073017E-07 1.695309306E-06 7.926553688E-05-3.625573433E-06 2.849957317E-06-8.064328733E-07 7.783897669E-04 -2.287388682E-03 1.034107779E-03-7.813748080E-04-2.238309444E-03-9.608931284E-04 4.689317505E-06-4.818173262E-04 1.994630746E-05 -8.165248109E-02 2.168381432E-03 8.510164238E-02 ATOM 11 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.704607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 3997.5 SECONDS ( 66.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 3885.6 SECONDS ( 64.8 MIN) CPU UTILIZATION: STEP = 127.70%, TOTAL = 102.88% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62429E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6090 - H 21 Z, SHELL 98, AO 245 0.6076 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5933 - H 21 Y, SHELL 98, AO 244 0.5746 - H 13 Z, SHELL 66, AO 197 0.5746 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5494 - H 17 Z, SHELL 82, AO 221 0.5347 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4513 - C 3 XZ, SHELL 18, AO 68 0.4457 - H 19 X, SHELL 90, AO 231 0.4455 - H 20 X, SHELL 94, AO 237 0.4385 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4240 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4142 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4071 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4067 - C 11 Z, SHELL 54, AO 167 0.4030 - C 11 XZ, SHELL 58, AO 184 0.4001 - C 3 Z, SHELL 14, AO 51 0.3812 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3599 - H 20 Z, SHELL 94, AO 239 0.3599 - H 19 Z, SHELL 90, AO 233 0.3559 - C 11 XY, SHELL 58, AO 183 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3389 - C 3 YZ, SHELL 18, AO 69 0.3193 - H 19 S, SHELL 87, AO 228 0.3192 - H 20 S, SHELL 91, AO 234 0.3134 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3029 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2577 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2031 - H 20 Y, SHELL 94, AO 238 0.2031 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1488 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1457 - H 12 X, SHELL 62, AO 189 0.1339 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1243 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1131 - C 3 ZZ, SHELL 18, AO 66 0.1121 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1021 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9380E-01 - C 3 Y, SHELL 15, AO 54 0.9255E-01 - C 3 XX, SHELL 18, AO 64 0.9182E-01 - C 11 S, SHELL 55, AO 168 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8533E-01 - C 3 Z, SHELL 15, AO 55 0.8365E-01 - C 4 Z, SHELL 21, AO 78 0.8365E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7375E-01 - C 11 Z, SHELL 55, AO 171 0.7235E-01 - C 3 S, SHELL 15, AO 52 0.7206E-01 - C 4 Y, SHELL 21, AO 77 0.7205E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6776E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6327E-01 - C 11 X, SHELL 55, AO 169 0.6256E-01 - C 11 Y, SHELL 55, AO 170 0.3493E-01 - C 11 X, SHELL 56, AO 173 0.3147E-01 - C 11 Y, SHELL 56, AO 174 0.2844E-01 - H 19 S, SHELL 88, AO 229 0.2844E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2000E-01 - H 12 S, SHELL 60, AO 187 0.1905E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1518E-01 - C 11 Y, SHELL 57, AO 178 0.1427E-01 - C 2 X, SHELL 10, AO 34 0.1427E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1293E-01 - C 1 Y, SHELL 4, AO 12 0.1267E-01 - C 11 X, SHELL 57, AO 177 0.1195E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1141E-01 - C 3 Y, SHELL 16, AO 58 0.1124E-01 - H 19 S, SHELL 89, AO 230 0.1124E-01 - H 20 S, SHELL 93, AO 236 0.1106E-01 - C 4 Y, SHELL 22, AO 81 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.1105E-01 - C 3 X, SHELL 16, AO 57 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8037E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7077E-02 - C 3 Z, SHELL 16, AO 59 0.6963E-02 - H 21 S, SHELL 97, AO 242 0.6548E-02 - H 9 S, SHELL 47, AO 153 0.6548E-02 - H 13 S, SHELL 65, AO 194 0.6526E-02 - H 8 S, SHELL 43, AO 147 0.6526E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3776E-02 - C 11 S, SHELL 56, AO 172 0.3201E-02 - C 1 X, SHELL 5, AO 15 0.3200E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2554E-02 - C 2 X, SHELL 11, AO 38 0.2553E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2118E-02 - C 5 S, SHELL 28, AO 102 0.2118E-02 - C 1 S, SHELL 4, AO 10 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1814E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1508E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9273E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6975E-03 - C 5 Z, SHELL 29, AO 109 0.6974E-03 - C 1 Z, SHELL 5, AO 17 0.5852E-03 - C 3 Y, SHELL 17, AO 62 0.5358E-03 - C 4 Z, SHELL 23, AO 86 0.5357E-03 - C 2 Z, SHELL 11, AO 40 0.2851E-03 - C 3 Z, SHELL 17, AO 63 0.5589E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3528E-04 - C 4 S, SHELL 23, AO 83 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3321E-04 - C 3 S, SHELL 17, AO 60 0.3310E-04 - C 5 S, SHELL 29, AO 106 0.3310E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332665776 66561 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 4007.2 SECONDS ( 66.8 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 3895.3 SECONDS ( 64.9 MIN) CPU UTILIZATION: STEP = 99.13%, TOTAL = 102.87% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308900760 -273.308900760 0.007048500 0.000627054 0.000000000 1.000000000 2 1 0 -273.308912898 -0.000012138 0.007629479 0.000088949 0.000000000 1.000000000 3 2 0 -273.308913781 -0.000000883 0.002527602 0.000037261 0.000000000 1.000000000 4 3 0 -273.308913836 -0.000000055 0.000203748 0.000007325 0.000000000 1.000000000 5 4 0 -273.308913840 -0.000000004 0.000052630 0.000001830 0.000000000 1.000000000 6 5 0 -273.308913840 0.000000000 0.000022999 0.000000610 0.000000000 1.000000000 7 6 0 -273.308913840 0.000000000 0.000018100 0.000000100 0.000000000 1.000000000 8 7 0 -273.308913840 0.000000000 0.000004056 0.000000036 0.000000000 1.000000000 9 8 0 -273.308913840 0.000000000 0.000000869 0.000000010 0.000000000 1.000000000 10 9 0 -273.308913840 0.000000000 0.000000487 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.02 SECONDS ( 1.80 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089138402 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.14 , TOTAL = 4025.3 SECONDS ( 67.1 MIN) WALL CLOCK TIME: STEP = 18.48 , TOTAL = 3913.8 SECONDS ( 65.2 MIN) CPU UTILIZATION: STEP = 98.20%, TOTAL = 102.85% Smallest alpha-alpha delta epsilon is: 0.49008247 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089138402 E(1)= 0.0 E(2)= -1.0707270790 E(MP2)= -274.3796409192 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.41 , TOTAL = 4051.7 SECONDS ( 67.5 MIN) WALL CLOCK TIME: STEP = 25.18 , TOTAL = 3939.0 SECONDS ( 65.7 MIN) CPU UTILIZATION: STEP = 104.87%, TOTAL = 102.86% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.74 , TOTAL = 4074.4 SECONDS ( 67.9 MIN) WALL CLOCK TIME: STEP = 20.03 , TOTAL = 3959.0 SECONDS ( 66.0 MIN) CPU UTILIZATION: STEP = 113.54%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4074.6 SECONDS ( 67.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 3959.2 SECONDS ( 66.0 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 102.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.87 , TOTAL = 4095.5 SECONDS ( 68.3 MIN) WALL CLOCK TIME: STEP = 20.45 , TOTAL = 3979.6 SECONDS ( 66.3 MIN) CPU UTILIZATION: STEP = 102.05%, TOTAL = 102.91% $VIB IVIB= 1 IATOM= 11 ICOORD= 3 E= -274.3796409192 -1.401093044E-04 6.257708121E-05-3.111419954E-05 1.610355138E-04 9.470357256E-05 -2.460912256E-04 1.809769009E-04-2.386945416E-05-1.866217617E-03 1.732465316E-04 -7.861346229E-05-2.404908575E-04-1.587697876E-04-6.285424055E-05-3.452126154E-05 1.318291366E-04-7.712569247E-06-5.822689811E-05 9.344687298E-06-1.499063298E-05 -2.540318978E-05 9.637476694E-06-2.945240238E-05 5.088172983E-05 4.453593430E-06 -2.737379305E-05-2.208610171E-06-4.344670187E-06-3.005698195E-05 4.548720030E-05 3.740385025E-04 6.271015732E-06 4.837739250E-03-2.809081532E-06 9.497986828E-06 -8.477886095E-05 3.493900062E-06 2.828486055E-05-3.501476037E-06-7.237752099E-06 2.727458751E-05 4.211613693E-05 1.017465485E-05 1.536769793E-05-2.727315079E-05 1.013451165E-05 3.126470682E-05 5.246196498E-05-1.143700324E-06 7.318950879E-08 7.926301327E-05-3.370138235E-06-8.268140439E-07-1.048060161E-06-4.561158872E-04 9.963361471E-04-1.019840456E-03-4.584961546E-04-9.966496234E-04-1.013120784E-03 1.640310672E-04 7.491293325E-07-4.541126477E-04 -8.084120771E-02 8.857469062E-06 8.489257534E-02 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.689692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 4095.5 SECONDS ( 68.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 3979.7 SECONDS ( 66.3 MIN) CPU UTILIZATION: STEP = 127.64%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62503E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6039 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5319 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4531 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4380 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4195 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4142 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4071 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 11 XZ, SHELL 58, AO 184 0.4008 - C 3 Z, SHELL 14, AO 51 0.3812 - C 4 XY, SHELL 24, AO 90 0.3811 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3391 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3020 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1427 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9381E-01 - C 3 Y, SHELL 15, AO 54 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.9156E-01 - C 3 XX, SHELL 18, AO 64 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7478E-01 - C 11 Z, SHELL 55, AO 171 0.7222E-01 - C 3 S, SHELL 15, AO 52 0.7206E-01 - C 4 Y, SHELL 21, AO 77 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6648E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6593E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6303E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.1965E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1108E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7704E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.6969E-02 - H 21 S, SHELL 97, AO 242 0.6548E-02 - H 9 S, SHELL 47, AO 153 0.6548E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6167E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1817E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1512E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5374E-03 - C 4 Z, SHELL 23, AO 86 0.5373E-03 - C 2 Z, SHELL 11, AO 40 0.2878E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3350E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332598221 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.72 , TOTAL = 4105.2 SECONDS ( 68.4 MIN) WALL CLOCK TIME: STEP = 9.78 , TOTAL = 3989.5 SECONDS ( 66.5 MIN) CPU UTILIZATION: STEP = 99.37%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309025977 -273.309025977 0.005904148 0.000427712 0.000000000 1.000000000 2 1 0 -273.309030873 -0.000004895 0.003202510 0.000064958 0.000000000 1.000000000 3 2 0 -273.309031351 -0.000000478 0.000247923 0.000045227 0.000000000 1.000000000 4 3 0 -273.309031404 -0.000000053 0.000145126 0.000009718 0.000000000 1.000000000 5 4 0 -273.309031407 -0.000000003 0.000023930 0.000001796 0.000000000 1.000000000 6 5 0 -273.309031407 0.000000000 0.000006340 0.000000647 0.000000000 1.000000000 7 6 0 -273.309031407 0.000000000 0.000004225 0.000000074 0.000000000 1.000000000 8 7 0 -273.309031407 0.000000000 0.000001462 0.000000029 0.000000000 1.000000000 9 8 0 -273.309031407 0.000000000 0.000000118 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.63 SECONDS ( 1.96 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090314069 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.72 , TOTAL = 4123.0 SECONDS ( 68.7 MIN) WALL CLOCK TIME: STEP = 17.39 , TOTAL = 4006.8 SECONDS ( 66.8 MIN) CPU UTILIZATION: STEP = 101.91%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49014130 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090314069 E(1)= 0.0 E(2)= -1.0706167239 E(MP2)= -274.3796481308 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.32 , TOTAL = 4149.3 SECONDS ( 69.2 MIN) WALL CLOCK TIME: STEP = 25.77 , TOTAL = 4032.6 SECONDS ( 67.2 MIN) CPU UTILIZATION: STEP = 102.11%, TOTAL = 102.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.20 , TOTAL = 4170.5 SECONDS ( 69.5 MIN) WALL CLOCK TIME: STEP = 20.70 , TOTAL = 4053.3 SECONDS ( 67.6 MIN) CPU UTILIZATION: STEP = 102.44%, TOTAL = 102.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4170.6 SECONDS ( 69.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4053.4 SECONDS ( 67.6 MIN) CPU UTILIZATION: STEP = 99.71%, TOTAL = 102.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.67 , TOTAL = 4191.3 SECONDS ( 69.9 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 4073.7 SECONDS ( 67.9 MIN) CPU UTILIZATION: STEP = 102.22%, TOTAL = 102.89% $VIB IVIB= 1 IATOM= 12 ICOORD= 1 E= -274.3796481308 -1.265740249E-04 4.489796954E-05-2.606182697E-05-1.090388485E-05 5.063676914E-05 -1.358565770E-05-3.184045468E-03-1.579702209E-05 1.886071991E-04 3.560423643E-06 -4.148378948E-05-1.352013961E-05-1.453193905E-04-4.334875175E-05-2.898939362E-05 1.347847019E-04-9.848527332E-06-6.003446337E-05 1.171901826E-05-1.339199023E-05 -2.108863963E-05 1.326664731E-05-3.060602596E-05 4.409397123E-05 2.569719652E-06 9.805136672E-06-2.256396739E-05-4.727098013E-06-9.673348310E-06 3.076452634E-05 6.987914547E-06 5.560138573E-06-9.203317271E-05 3.300504846E-03 9.169058106E-06 -1.660628656E-04 9.717361507E-07-9.323644680E-06-2.430608275E-05-7.677047972E-06 8.062885660E-06 2.778567040E-05 1.243812964E-05 1.364360265E-05-2.322957629E-05 1.435174434E-05 3.216315027E-05 4.542411089E-05 3.984277631E-08 2.031877811E-07 8.191155531E-05-4.109260649E-06-8.381509355E-07-1.708206584E-06-1.135403425E-05 -4.691446337E-06 1.508596538E-05-1.353724100E-05 4.219823162E-06 2.182020713E-05 7.052726553E-06 6.409769296E-07 3.769078490E-05 -8.615984986E-02 1.075627359E-05 8.534957445E-02 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.010311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 4191.3 SECONDS ( 69.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4073.7 SECONDS ( 67.9 MIN) CPU UTILIZATION: STEP = 89.44%, TOTAL = 102.89% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62498E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5633 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3814 - C 2 XY, SHELL 12, AO 44 0.3811 - C 4 XY, SHELL 24, AO 90 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8561E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 2 Y, SHELL 9, AO 31 0.7206E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6595E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6593E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1295E-01 - C 5 Y, SHELL 28, AO 104 0.1293E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7710E-02 - H 10 S, SHELL 51, AO 159 0.7701E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6555E-02 - H 9 S, SHELL 47, AO 153 0.6545E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1225E-02 - C 4 Y, SHELL 23, AO 85 0.1220E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 1 Z, SHELL 5, AO 17 0.6985E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 2 Z, SHELL 11, AO 40 0.5374E-03 - C 4 Z, SHELL 23, AO 86 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 4 S, SHELL 23, AO 83 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 1 S, SHELL 5, AO 14 0.3315E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332706533 66570 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.56 , TOTAL = 4200.9 SECONDS ( 70.0 MIN) WALL CLOCK TIME: STEP = 9.71 , TOTAL = 4083.4 SECONDS ( 68.1 MIN) CPU UTILIZATION: STEP = 98.49%, TOTAL = 102.88% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308977439 -273.308977439 0.005543846 0.000152377 0.000000000 1.000000000 2 1 0 -273.308978627 -0.000001187 0.001042025 0.000040022 0.000000000 1.000000000 3 2 0 -273.308978733 -0.000000106 0.000217114 0.000008930 0.000000000 1.000000000 4 3 0 -273.308978736 -0.000000003 0.000124070 0.000001811 0.000000000 1.000000000 5 4 0 -273.308978737 0.000000000 0.000005720 0.000000439 0.000000000 1.000000000 6 5 0 -273.308978737 0.000000000 0.000006172 0.000000140 0.000000000 1.000000000 7 6 0 -273.308978737 0.000000000 0.000000876 0.000000019 0.000000000 1.000000000 8 7 0 -273.308978737 0.000000000 0.000000113 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.44 SECONDS ( 2.06 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089787367 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.50 , TOTAL = 4217.4 SECONDS ( 70.3 MIN) WALL CLOCK TIME: STEP = 16.53 , TOTAL = 4099.9 SECONDS ( 68.3 MIN) CPU UTILIZATION: STEP = 99.87%, TOTAL = 102.86% Smallest alpha-alpha delta epsilon is: 0.49019470 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089787367 E(1)= 0.0 E(2)= -1.0706828456 E(MP2)= -274.3796615823 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.40 , TOTAL = 4243.8 SECONDS ( 70.7 MIN) WALL CLOCK TIME: STEP = 25.51 , TOTAL = 4125.4 SECONDS ( 68.8 MIN) CPU UTILIZATION: STEP = 103.49%, TOTAL = 102.87% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.84 , TOTAL = 4265.6 SECONDS ( 71.1 MIN) WALL CLOCK TIME: STEP = 19.06 , TOTAL = 4144.5 SECONDS ( 69.1 MIN) CPU UTILIZATION: STEP = 114.60%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4265.8 SECONDS ( 71.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4144.6 SECONDS ( 69.1 MIN) CPU UTILIZATION: STEP = 99.23%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.55 , TOTAL = 4286.3 SECONDS ( 71.4 MIN) WALL CLOCK TIME: STEP = 20.21 , TOTAL = 4164.9 SECONDS ( 69.4 MIN) CPU UTILIZATION: STEP = 101.66%, TOTAL = 102.92% $VIB IVIB= 1 IATOM= 12 ICOORD= 2 E= -274.3796615823 -1.291797398E-04 5.914419756E-05-4.228339751E-05 4.189727652E-04 2.509410691E-05 -2.223793139E-05-1.595682831E-04-4.848217960E-04 7.716743234E-05-1.658488732E-04 -6.975062764E-05-3.082731776E-05-1.503226241E-04-3.579421779E-05-1.608418191E-05 1.319712758E-04-8.777269139E-06-5.476320789E-05 3.316523621E-06-1.396561890E-05 -2.544285117E-05 1.677347171E-06-2.905985408E-05 5.532228694E-05 2.286920159E-05 -5.569571812E-05 1.701098824E-05-1.331316927E-05-4.467773874E-06 2.312332245E-05 9.234053947E-05 4.538096232E-06-9.163683461E-05-4.671243048E-06 5.714369728E-04 -3.968511662E-05-2.836991642E-05-2.840249758E-05-4.413242262E-05-8.864034884E-06 1.931440985E-05 3.267298226E-05 1.174473902E-05 1.357331043E-05-1.916301317E-05 1.589636551E-05 3.348082519E-05 4.992567922E-05-5.335496194E-07-1.684028917E-06 7.928214175E-05-3.646589121E-06 5.603946012E-07-8.622074853E-07-1.915824879E-05 -1.169679193E-06 1.245258514E-05-1.250010017E-05 8.149140316E-07 2.103432891E-05 -2.812385439E-06 5.631854876E-06 1.912673381E-05 -8.165147831E-02-1.288772892E-04 8.503397913E-02 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.825692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 4286.3 SECONDS ( 71.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4164.9 SECONDS ( 69.4 MIN) CPU UTILIZATION: STEP = 90.54%, TOTAL = 102.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62499E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6081 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5631 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4535 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4391 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4195 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4072 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3390 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1460 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1177 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9384E-01 - C 3 Y, SHELL 15, AO 54 0.9267E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8639E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8561E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7691E-01 - C 6 S, SHELL 33, AO 121 0.7608E-01 - C 1 S, SHELL 3, AO 6 0.7608E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7480E-01 - C 11 Z, SHELL 55, AO 171 0.7233E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6796E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6593E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6593E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6305E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2001E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1292E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7065E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6548E-02 - H 9 S, SHELL 47, AO 153 0.6548E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6218E-02 - H 12 S, SHELL 61, AO 188 0.3810E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2208E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2049E-02 - C 4 S, SHELL 22, AO 79 0.2049E-02 - C 2 S, SHELL 10, AO 33 0.1822E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1518E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.2869E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3362E-04 - C 3 S, SHELL 17, AO 60 0.3315E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332594900 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.59 , TOTAL = 4295.9 SECONDS ( 71.6 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 4174.6 SECONDS ( 69.6 MIN) CPU UTILIZATION: STEP = 98.50%, TOTAL = 102.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308967320 -273.308967320 0.001750684 0.000141803 0.000000000 1.000000000 2 1 0 -273.308968476 -0.000001156 0.000577880 0.000030696 0.000000000 1.000000000 3 2 0 -273.308968581 -0.000000105 0.000078392 0.000007535 0.000000000 1.000000000 4 3 0 -273.308968585 -0.000000004 0.000024317 0.000002155 0.000000000 1.000000000 5 4 0 -273.308968585 -0.000000001 0.000010824 0.000000372 0.000000000 1.000000000 6 5 0 -273.308968585 0.000000000 0.000002892 0.000000114 0.000000000 1.000000000 7 6 0 -273.308968585 0.000000000 0.000000432 0.000000034 0.000000000 1.000000000 8 7 0 -273.308968585 0.000000000 0.000000191 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.98 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089685854 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.05 , TOTAL = 4311.0 SECONDS ( 71.8 MIN) WALL CLOCK TIME: STEP = 14.95 , TOTAL = 4189.6 SECONDS ( 69.8 MIN) CPU UTILIZATION: STEP = 100.71%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49019619 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089685854 E(1)= 0.0 E(2)= -1.0706935419 E(MP2)= -274.3796621272 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.11 , TOTAL = 4337.1 SECONDS ( 72.3 MIN) WALL CLOCK TIME: STEP = 25.39 , TOTAL = 4215.0 SECONDS ( 70.2 MIN) CPU UTILIZATION: STEP = 102.87%, TOTAL = 102.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.37 , TOTAL = 4357.5 SECONDS ( 72.6 MIN) WALL CLOCK TIME: STEP = 18.18 , TOTAL = 4233.1 SECONDS ( 70.6 MIN) CPU UTILIZATION: STEP = 112.08%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4357.6 SECONDS ( 72.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4233.3 SECONDS ( 70.6 MIN) CPU UTILIZATION: STEP = 98.79%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.61 , TOTAL = 4378.2 SECONDS ( 73.0 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 4253.5 SECONDS ( 70.9 MIN) CPU UTILIZATION: STEP = 102.12%, TOTAL = 102.93% $VIB IVIB= 1 IATOM= 12 ICOORD= 3 E= -274.3796621272 -1.456406892E-04 3.547901482E-05-1.718773223E-05-3.899224438E-05 7.481193751E-05 -3.364104998E-05-5.591506820E-05-2.495564374E-05-3.908412531E-04-2.398847098E-05 -4.952162404E-05-2.874288237E-05-1.560122397E-04-4.126004430E-05-2.900823865E-05 1.343547585E-04-1.102717104E-05-5.495243949E-05 9.331386332E-06-1.442345613E-05 -1.970056292E-05 1.220372736E-05-2.839008730E-05 5.021402402E-05-1.436051804E-05 1.340042424E-05-2.436211464E-05-3.677524831E-06-1.669632771E-05 3.240459253E-05 4.324001882E-04 6.781868104E-06-1.367611658E-04-1.271519881E-04 9.606973884E-06 5.255150144E-04-1.579020414E-05-1.256175305E-05-2.573714151E-05-6.440374571E-06 1.443315961E-05 2.888824688E-05 1.009766391E-05 1.456091432E-05-2.151268341E-05 1.288643584E-05 3.020341337E-05 5.161342116E-05 1.967573864E-06 1.423001802E-07 8.029699861E-05-3.705225138E-06-8.399575202E-07-1.518087045E-06-2.023841756E-05 2.179007203E-06 2.618685762E-05-2.238440072E-05-2.615272115E-06 3.288541689E-05 2.105563156E-05 6.923255165E-07-4.403922237E-05 -8.059378387E-02 1.186734480E-05 8.476979135E-02 ATOM 13 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.412429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 4378.2 SECONDS ( 73.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4253.5 SECONDS ( 70.9 MIN) CPU UTILIZATION: STEP = 90.87%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62463E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5788 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5701 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4391 - C 3 XY, SHELL 18, AO 67 0.4351 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4342 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4320 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4198 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4069 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3818 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 13 S, SHELL 63, AO 192 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2930 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1930 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1510 - H 13 X, SHELL 66, AO 195 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9943E-01 - C 4 XX, SHELL 24, AO 87 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9388E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8564E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8373E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7540E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7214E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6732E-01 - C 4 X, SHELL 21, AO 76 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2207E-01 - H 13 S, SHELL 64, AO 193 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1435E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7701E-02 - H 14 S, SHELL 69, AO 200 0.7631E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6603E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2057E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1221E-02 - C 4 Y, SHELL 23, AO 85 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9202E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.5851E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4433E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3315E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332562907 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.58 , TOTAL = 4387.8 SECONDS ( 73.1 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 4263.2 SECONDS ( 71.1 MIN) CPU UTILIZATION: STEP = 98.53%, TOTAL = 102.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308894497 -273.308894497 0.003894517 0.000298452 0.000000000 1.000000000 2 1 0 -273.308899285 -0.000004788 0.001325765 0.000040380 0.000000000 1.000000000 3 2 0 -273.308899742 -0.000000457 0.000300733 0.000029984 0.000000000 1.000000000 4 3 0 -273.308899787 -0.000000046 0.000139765 0.000004042 0.000000000 1.000000000 5 4 0 -273.308899790 -0.000000003 0.000017322 0.000001242 0.000000000 1.000000000 6 5 0 -273.308899790 0.000000000 0.000007410 0.000000420 0.000000000 1.000000000 7 6 0 -273.308899790 0.000000000 0.000003595 0.000000068 0.000000000 1.000000000 8 7 0 -273.308899790 0.000000000 0.000001031 0.000000015 0.000000000 1.000000000 9 8 0 -273.308899790 0.000000000 0.000000133 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.33 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3088997904 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.41 , TOTAL = 4404.2 SECONDS ( 73.4 MIN) WALL CLOCK TIME: STEP = 16.39 , TOTAL = 4279.6 SECONDS ( 71.3 MIN) CPU UTILIZATION: STEP = 100.11%, TOTAL = 102.91% Smallest alpha-alpha delta epsilon is: 0.49025052 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3088997904 E(1)= 0.0 E(2)= -1.0707485541 E(MP2)= -274.3796483445 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.93 , TOTAL = 4430.2 SECONDS ( 73.8 MIN) WALL CLOCK TIME: STEP = 25.17 , TOTAL = 4304.8 SECONDS ( 71.7 MIN) CPU UTILIZATION: STEP = 103.00%, TOTAL = 102.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.50 , TOTAL = 4449.7 SECONDS ( 74.2 MIN) WALL CLOCK TIME: STEP = 18.64 , TOTAL = 4323.4 SECONDS ( 72.1 MIN) CPU UTILIZATION: STEP = 104.62%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4449.8 SECONDS ( 74.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4323.6 SECONDS ( 72.1 MIN) CPU UTILIZATION: STEP = 99.45%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.53 , TOTAL = 4470.3 SECONDS ( 74.5 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 4343.8 SECONDS ( 72.4 MIN) CPU UTILIZATION: STEP = 101.62%, TOTAL = 102.91% $VIB IVIB= 1 IATOM= 13 ICOORD= 1 E= -274.3796483445 -1.301517924E-04 4.620225057E-05-3.138160044E-05 1.235543392E-04 6.220052936E-05 -2.301916095E-05-3.107515219E-04-2.303582526E-05 8.152398766E-05-2.809544205E-03 -8.684016589E-05 1.510344633E-04-2.364972178E-04-4.499859225E-05-2.660580267E-05 1.365378740E-04-6.032086573E-06-6.593444027E-05 6.743376642E-06-1.446910523E-05 -2.064882949E-05 8.777755393E-06-2.839671753E-05 5.055353656E-05 3.891813435E-06 -2.068770581E-05-8.223206225E-06-5.659963211E-06-1.231389932E-05 2.862466854E-05 9.905681588E-05 9.268466720E-06-8.574173899E-05 4.792411636E-06-1.543705368E-05 -5.251807182E-05 3.228400361E-03 9.647295423E-05-2.158111421E-04-1.275850665E-04 -3.931058402E-06 4.050661986E-05 1.177681422E-05 1.657680765E-05-2.066836978E-05 1.891780016E-05 3.416820943E-05 7.213632839E-05 3.573451374E-06-6.665031144E-06 8.296888914E-05 6.327190260E-08-5.253396589E-07-9.431254537E-07-1.555154451E-05 -1.793934724E-06 1.334703751E-05-1.206665301E-05 1.113183130E-06 1.971695601E-05 1.721880134E-06-8.758844155E-07 1.108299958E-05 -8.582444129E-02-8.532235041E-04 8.585289669E-02 ATOM 13 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.452576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 4470.4 SECONDS ( 74.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4343.8 SECONDS ( 72.4 MIN) CPU UTILIZATION: STEP = 90.68%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62404E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5749 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5663 - H 9 Y, SHELL 48, AO 155 0.5654 - H 13 Y, SHELL 66, AO 196 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4391 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4331 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4308 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4145 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 2 XY, SHELL 12, AO 44 0.3808 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3100 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3057 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1480 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 4 XX, SHELL 24, AO 87 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9836E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9423E-01 - C 6 Y, SHELL 33, AO 123 0.9388E-01 - C 3 Y, SHELL 15, AO 54 0.9260E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7539E-01 - C 4 S, SHELL 21, AO 75 0.7534E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7203E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6602E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3149E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1295E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 4 Y, SHELL 22, AO 81 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7628E-02 - H 17 S, SHELL 81, AO 218 0.7117E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6569E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6233E-02 - H 12 S, SHELL 61, AO 188 0.3814E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2903E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2053E-02 - C 4 S, SHELL 22, AO 79 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1570E-02 - C 6 Z, SHELL 35, AO 132 0.1517E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1221E-02 - C 4 Y, SHELL 23, AO 85 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5374E-03 - C 2 Z, SHELL 11, AO 40 0.2874E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4426E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3526E-04 - C 4 S, SHELL 23, AO 83 0.3354E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3313E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332562390 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.69 , TOTAL = 4480.1 SECONDS ( 74.7 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 4353.5 SECONDS ( 72.6 MIN) CPU UTILIZATION: STEP = 99.41%, TOTAL = 102.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308988605 -273.308988605 0.002348150 0.000088005 0.000000000 1.000000000 2 1 0 -273.308989776 -0.000001171 0.000430776 0.000024004 0.000000000 1.000000000 3 2 0 -273.308989887 -0.000000111 0.000116290 0.000004486 0.000000000 1.000000000 4 3 0 -273.308989891 -0.000000004 0.000028301 0.000002368 0.000000000 1.000000000 5 4 0 -273.308989892 -0.000000001 0.000014237 0.000000388 0.000000000 1.000000000 6 5 0 -273.308989892 0.000000000 0.000003442 0.000000131 0.000000000 1.000000000 7 6 0 -273.308989892 0.000000000 0.000000441 0.000000025 0.000000000 1.000000000 8 7 0 -273.308989892 0.000000000 0.000000180 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.04 SECONDS ( 1.88 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089898916 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.10 , TOTAL = 4495.2 SECONDS ( 74.9 MIN) WALL CLOCK TIME: STEP = 14.89 , TOTAL = 4368.4 SECONDS ( 72.8 MIN) CPU UTILIZATION: STEP = 101.43%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49017566 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089898916 E(1)= 0.0 E(2)= -1.0706719270 E(MP2)= -274.3796618187 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.97 , TOTAL = 4521.1 SECONDS ( 75.4 MIN) WALL CLOCK TIME: STEP = 25.81 , TOTAL = 4394.2 SECONDS ( 73.2 MIN) CPU UTILIZATION: STEP = 100.64%, TOTAL = 102.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.12 , TOTAL = 4541.3 SECONDS ( 75.7 MIN) WALL CLOCK TIME: STEP = 18.42 , TOTAL = 4412.7 SECONDS ( 73.5 MIN) CPU UTILIZATION: STEP = 109.23%, TOTAL = 102.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4541.4 SECONDS ( 75.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4412.8 SECONDS ( 73.5 MIN) CPU UTILIZATION: STEP = 99.06%, TOTAL = 102.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.61 , TOTAL = 4562.0 SECONDS ( 76.0 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 4433.0 SECONDS ( 73.9 MIN) CPU UTILIZATION: STEP = 102.04%, TOTAL = 102.91% $VIB IVIB= 1 IATOM= 13 ICOORD= 2 E= -274.3796618187 -1.305695461E-04 4.746390784E-05-3.404233297E-05 1.072696139E-04 6.868495776E-05 -2.351035134E-05-4.588965492E-04-5.414014483E-05 7.987633884E-05 7.378499440E-05 -5.227047043E-04-4.230119612E-06-1.303140905E-04-5.084011687E-05-2.971140447E-05 1.233985827E-04-7.295169051E-06-5.158107763E-05 7.241386077E-06-1.334989455E-05 -2.046785270E-05 1.053295264E-05-3.021144686E-05 5.044619388E-05 5.015029377E-06 -1.567784942E-05-1.313937727E-05-5.429590603E-06-1.050622572E-05 2.875143525E-05 8.844035189E-05 1.448280494E-05-7.924745676E-05-2.265099537E-05-3.277220885E-05 -6.664624168E-05 8.617793826E-05 5.322518952E-04 2.582594595E-06 2.557349090E-04 1.796053339E-05 2.849695366E-06 1.174642109E-05 1.360851546E-05-2.293761952E-05 6.673419372E-06 4.063741526E-05 4.879675743E-05-7.458067552E-07 2.018244099E-06 8.130521072E-05-3.449809703E-06-1.525253250E-06-1.356311826E-06-1.327875650E-05 -1.615943913E-06 1.240057226E-05-1.417876639E-05 1.071794392E-06 2.338158723E-05 3.498312739E-06 2.458890723E-06 1.647975829E-05 -8.091651877E-02 9.848397028E-04 8.449055965E-02 ATOM 13 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.727888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 4562.0 SECONDS ( 76.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4433.0 SECONDS ( 73.9 MIN) CPU UTILIZATION: STEP = 89.77%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62655E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5757 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4347 - C 5 XZ, SHELL 30, AO 114 0.4341 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4319 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3811 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3054 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2931 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1475 - H 13 X, SHELL 66, AO 195 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1102 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9820E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9387E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8558E-01 - C 5 Z, SHELL 27, AO 101 0.8371E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7690E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7524E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7235E-01 - C 3 S, SHELL 15, AO 52 0.7209E-01 - C 4 Y, SHELL 21, AO 77 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6579E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2159E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1426E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1195E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 2 Z, SHELL 10, AO 36 0.1181E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1111E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.1104E-01 - C 4 Y, SHELL 22, AO 81 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8034E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7109E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6545E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6525E-02 - H 16 S, SHELL 77, AO 212 0.6229E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2555E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.2048E-02 - C 4 S, SHELL 22, AO 79 0.1822E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1517E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1224E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9439E-03 - C 11 Z, SHELL 57, AO 179 0.9197E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 1 Z, SHELL 5, AO 17 0.6986E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3535E-04 - C 2 S, SHELL 11, AO 37 0.3527E-04 - C 4 S, SHELL 23, AO 83 0.3354E-04 - C 3 S, SHELL 17, AO 60 0.3318E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332582563 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 4571.7 SECONDS ( 76.2 MIN) WALL CLOCK TIME: STEP = 9.71 , TOTAL = 4442.7 SECONDS ( 74.0 MIN) CPU UTILIZATION: STEP = 99.13%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308982416 -273.308982416 0.001976424 0.000080626 0.000000000 1.000000000 2 1 0 -273.308983586 -0.000001170 0.000593430 0.000022112 0.000000000 1.000000000 3 2 0 -273.308983693 -0.000000108 0.000082488 0.000005234 0.000000000 1.000000000 4 3 0 -273.308983697 -0.000000004 0.000032147 0.000002211 0.000000000 1.000000000 5 4 0 -273.308983698 -0.000000001 0.000012522 0.000000290 0.000000000 1.000000000 6 5 0 -273.308983698 0.000000000 0.000003072 0.000000117 0.000000000 1.000000000 7 6 0 -273.308983698 0.000000000 0.000000745 0.000000024 0.000000000 1.000000000 8 7 0 -273.308983698 0.000000000 0.000000177 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.15 SECONDS ( 1.77 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089836979 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.24 , TOTAL = 4585.9 SECONDS ( 76.4 MIN) WALL CLOCK TIME: STEP = 15.10 , TOTAL = 4457.8 SECONDS ( 74.3 MIN) CPU UTILIZATION: STEP = 94.35%, TOTAL = 102.87% Smallest alpha-alpha delta epsilon is: 0.49020396 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089836979 E(1)= 0.0 E(2)= -1.0706782330 E(MP2)= -274.3796619309 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.50 , TOTAL = 4612.4 SECONDS ( 76.9 MIN) WALL CLOCK TIME: STEP = 25.64 , TOTAL = 4483.5 SECONDS ( 74.7 MIN) CPU UTILIZATION: STEP = 103.38%, TOTAL = 102.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.50 , TOTAL = 4632.9 SECONDS ( 77.2 MIN) WALL CLOCK TIME: STEP = 18.42 , TOTAL = 4501.9 SECONDS ( 75.0 MIN) CPU UTILIZATION: STEP = 111.30%, TOTAL = 102.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4633.0 SECONDS ( 77.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4502.0 SECONDS ( 75.0 MIN) CPU UTILIZATION: STEP = 99.65%, TOTAL = 102.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 4653.6 SECONDS ( 77.6 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 4522.2 SECONDS ( 75.4 MIN) CPU UTILIZATION: STEP = 101.97%, TOTAL = 102.91% $VIB IVIB= 1 IATOM= 13 ICOORD= 3 E= -274.3796619309 -1.305493727E-04 4.663516933E-05-3.980317121E-05 1.204060472E-04 6.838231109E-05 -1.967945151E-05-3.372117685E-04-3.927063549E-05 6.790641581E-05 3.034316848E-04 -2.780036656E-05-4.944785104E-04 1.989867414E-04-3.431328096E-05-7.855741112E-05 1.440574701E-04-1.489054974E-05-3.167874816E-05 6.799588132E-06-1.283889521E-05 -2.048909083E-05 7.139297458E-06-3.176127277E-05 5.111270481E-05 2.239683945E-06 -1.290546171E-05-9.760744004E-06-8.067480330E-06-1.143585354E-05 2.810694806E-05 8.009139367E-05 8.509388524E-06-8.072796375E-05-9.338327335E-06-2.012494327E-05 -5.153938562E-05-2.045793004E-04 3.141552461E-05 5.385370603E-04-1.618188785E-04 1.955570156E-06 3.007607929E-05 3.064299502E-06 1.224631119E-05-1.039700080E-05 2.899595568E-05 3.628184857E-05-1.150731945E-05-8.864600325E-06 3.823635915E-06 7.808634936E-05-7.881136711E-06-4.777331391E-06 1.697837946E-06-1.507131747E-05 -2.863015799E-08 1.405134200E-05-1.426477090E-05 2.531909148E-06 2.113208320E-05 2.434791483E-06-1.634446858E-06 1.791197449E-05 -8.118035387E-02-2.918432927E-04 8.528146976E-02 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.395738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 4653.7 SECONDS ( 77.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 4522.3 SECONDS ( 75.4 MIN) CPU UTILIZATION: STEP = 124.02%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62608E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5744 - H 13 Z, SHELL 66, AO 197 0.5663 - H 9 Y, SHELL 48, AO 155 0.5656 - H 13 Y, SHELL 66, AO 196 0.5632 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4336 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4318 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4197 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 2 Y, SHELL 8, AO 27 0.4107 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3822 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3590 - H 14 Z, SHELL 70, AO 203 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3096 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2910 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1911 - H 14 Y, SHELL 70, AO 202 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 16 X, SHELL 78, AO 213 0.1477 - H 13 X, SHELL 66, AO 195 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1099 - C 4 YY, SHELL 24, AO 88 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9836E-01 - C 4 XX, SHELL 24, AO 87 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8345E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7155E-01 - C 4 Y, SHELL 21, AO 77 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6598E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2276E-01 - H 14 S, SHELL 68, AO 199 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1439E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1357E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1194E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1145E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1114E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1103E-01 - C 4 Y, SHELL 22, AO 81 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8042E-02 - H 15 S, SHELL 73, AO 206 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.7712E-02 - H 14 S, SHELL 69, AO 200 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7629E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6561E-02 - H 13 S, SHELL 65, AO 194 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2566E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2053E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1224E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6992E-03 - C 5 Z, SHELL 29, AO 109 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.5851E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2878E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3538E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332615325 66552 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.72 , TOTAL = 4663.4 SECONDS ( 77.7 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 4532.0 SECONDS ( 75.5 MIN) CPU UTILIZATION: STEP = 99.82%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309002840 -273.309002840 0.002278525 0.000089550 0.000000000 1.000000000 2 1 0 -273.309004511 -0.000001671 0.000637914 0.000021406 0.000000000 1.000000000 3 2 0 -273.309004669 -0.000000158 0.000173241 0.000008125 0.000000000 1.000000000 4 3 0 -273.309004678 -0.000000009 0.000135638 0.000002019 0.000000000 1.000000000 5 4 0 -273.309004678 -0.000000001 0.000026219 0.000000458 0.000000000 1.000000000 6 5 0 -273.309004679 0.000000000 0.000003097 0.000000153 0.000000000 1.000000000 7 6 0 -273.309004679 0.000000000 0.000003782 0.000000055 0.000000000 1.000000000 8 7 0 -273.309004679 0.000000000 0.000000563 0.000000010 0.000000000 1.000000000 9 8 0 -273.309004679 0.000000000 0.000000081 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.07 SECONDS ( 1.79 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090046785 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.15 , TOTAL = 4679.5 SECONDS ( 78.0 MIN) WALL CLOCK TIME: STEP = 17.01 , TOTAL = 4549.0 SECONDS ( 75.8 MIN) CPU UTILIZATION: STEP = 94.90%, TOTAL = 102.87% Smallest alpha-alpha delta epsilon is: 0.49032281 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090046785 E(1)= 0.0 E(2)= -1.0706556160 E(MP2)= -274.3796602945 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.16 , TOTAL = 4705.7 SECONDS ( 78.4 MIN) WALL CLOCK TIME: STEP = 25.16 , TOTAL = 4574.2 SECONDS ( 76.2 MIN) CPU UTILIZATION: STEP = 103.96%, TOTAL = 102.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 4726.3 SECONDS ( 78.8 MIN) WALL CLOCK TIME: STEP = 17.95 , TOTAL = 4592.1 SECONDS ( 76.5 MIN) CPU UTILIZATION: STEP = 114.65%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4726.4 SECONDS ( 78.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4592.3 SECONDS ( 76.5 MIN) CPU UTILIZATION: STEP = 99.30%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.56 , TOTAL = 4747.0 SECONDS ( 79.1 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 4612.4 SECONDS ( 76.9 MIN) CPU UTILIZATION: STEP = 101.92%, TOTAL = 102.92% $VIB IVIB= 1 IATOM= 14 ICOORD= 1 E= -274.3796602945 -1.243879324E-04 5.288141026E-05-2.632153859E-05 1.150545670E-04 3.443742136E-05 -4.184824479E-05-1.353216850E-04-1.407389537E-04 1.189466396E-04-7.071921508E-04 7.568841455E-04-4.633232103E-04-1.174609802E-04-1.367750949E-04 3.175505292E-05 1.273780242E-04 1.725348116E-06-4.038223268E-05 6.695757109E-06-1.357894568E-05 -2.151448361E-05 7.896918746E-06-3.020725094E-05 5.226606574E-05 2.139569158E-06 -1.742271865E-05-1.118212921E-05-4.121398417E-06-1.783482158E-05 3.056700070E-05 9.038947285E-05 9.240243176E-06-8.712415605E-05 5.189148593E-06 1.341384390E-05 -3.418371091E-05-1.191204456E-04 2.827262798E-04-1.640269733E-04 8.630117466E-04 -8.351052024E-04 5.003684319E-04 7.176031753E-06 1.609001384E-05-3.029266689E-05 1.308681066E-05 2.840730023E-05 4.817447130E-05 3.465250698E-06-3.812075068E-06 8.179418164E-05 6.700541853E-07-3.030691607E-06 1.474907091E-06-1.289832134E-05 1.137004532E-06 1.485571586E-05-1.821000846E-05 1.892193356E-07 2.207419596E-05 -3.440428755E-06 1.373525591E-06 1.792268168E-05 -8.087057783E-02 1.856921665E-03 8.391804460E-02 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.075327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 4747.0 SECONDS ( 79.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4612.5 SECONDS ( 76.9 MIN) CPU UTILIZATION: STEP = 135.13%, TOTAL = 102.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62501E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5752 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 9 Y, SHELL 48, AO 155 0.5663 - H 13 Y, SHELL 66, AO 196 0.5632 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4365 - H 14 X, SHELL 70, AO 201 0.4352 - C 4 XZ, SHELL 24, AO 91 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4197 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4070 - C 4 Z, SHELL 20, AO 74 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3839 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3665 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3108 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3056 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2953 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1956 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1177 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1106 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9388E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8417E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7546E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7284E-01 - C 4 Y, SHELL 21, AO 77 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6616E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2326E-01 - H 14 S, SHELL 68, AO 199 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1432E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 15 S, SHELL 73, AO 206 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.7774E-02 - H 14 S, SHELL 69, AO 200 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7631E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6552E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 5 X, SHELL 29, AO 107 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.2906E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2055E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9439E-03 - C 11 Z, SHELL 57, AO 179 0.9203E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.5845E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2878E-03 - C 3 Z, SHELL 17, AO 63 0.5727E-04 - C 11 S, SHELL 57, AO 176 0.4434E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332550955 66537 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 4756.6 SECONDS ( 79.3 MIN) WALL CLOCK TIME: STEP = 9.91 , TOTAL = 4622.4 SECONDS ( 77.0 MIN) CPU UTILIZATION: STEP = 97.02%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308916183 -273.308916183 0.001784923 0.000218567 0.000000000 1.000000000 2 1 0 -273.308919779 -0.000003596 0.000788968 0.000038713 0.000000000 1.000000000 3 2 0 -273.308920114 -0.000000335 0.000192100 0.000020554 0.000000000 1.000000000 4 3 0 -273.308920146 -0.000000032 0.000061714 0.000003280 0.000000000 1.000000000 5 4 0 -273.308920148 -0.000000002 0.000015883 0.000000800 0.000000000 1.000000000 6 5 0 -273.308920148 0.000000000 0.000004941 0.000000354 0.000000000 1.000000000 7 6 0 -273.308920148 0.000000000 0.000002243 0.000000069 0.000000000 1.000000000 8 7 0 -273.308920148 0.000000000 0.000000556 0.000000017 0.000000000 1.000000000 9 8 0 -273.308920148 0.000000000 0.000000132 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.07 SECONDS ( 1.79 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089201481 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.15 , TOTAL = 4772.8 SECONDS ( 79.5 MIN) WALL CLOCK TIME: STEP = 17.19 , TOTAL = 4639.6 SECONDS ( 77.3 MIN) CPU UTILIZATION: STEP = 93.92%, TOTAL = 102.87% Smallest alpha-alpha delta epsilon is: 0.49020230 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089201481 E(1)= 0.0 E(2)= -1.0707323489 E(MP2)= -274.3796524969 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.63 , TOTAL = 4799.4 SECONDS ( 80.0 MIN) WALL CLOCK TIME: STEP = 25.74 , TOTAL = 4665.3 SECONDS ( 77.8 MIN) CPU UTILIZATION: STEP = 103.47%, TOTAL = 102.87% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 4820.0 SECONDS ( 80.3 MIN) WALL CLOCK TIME: STEP = 18.11 , TOTAL = 4683.4 SECONDS ( 78.1 MIN) CPU UTILIZATION: STEP = 113.63%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4820.1 SECONDS ( 80.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4683.6 SECONDS ( 78.1 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 4840.7 SECONDS ( 80.7 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 4703.7 SECONDS ( 78.4 MIN) CPU UTILIZATION: STEP = 102.14%, TOTAL = 102.91% $VIB IVIB= 1 IATOM= 14 ICOORD= 2 E= -274.3796524969 -1.281684550E-04 4.707535640E-05-3.641990052E-05 8.566265144E-05 1.457440812E-05 -6.937992570E-05-5.264170053E-05-2.503766843E-04 2.052375016E-04 9.028065582E-04 -2.205866285E-03 9.218661750E-04-1.500489462E-04-3.441020466E-05-4.827564386E-05 1.289669533E-04 8.200016745E-06-5.720045697E-05 6.844398081E-06-1.330032595E-05 -1.968493419E-05 7.588061135E-06-3.027113046E-05 5.275819548E-05-2.139343293E-06 -9.937106036E-06-1.496453481E-05-4.771283440E-06-2.980052830E-05 3.953728385E-05 9.699992781E-05 1.488504014E-05-7.452848212E-05-2.320418187E-06 1.818449422E-05 -3.656158687E-05-1.758543772E-05 2.056665140E-05-2.277792266E-05-8.419531473E-04 2.392160924E-03-9.918660042E-04 5.649916630E-06 1.893257956E-05-1.990422358E-05 6.529839381E-06 3.191177886E-05 5.540878781E-05-2.953858916E-07-7.894315523E-08 7.860811864E-05-2.613596391E-06-6.794102591E-07-2.647065767E-06-1.519083667E-05 1.948522373E-06 2.479322208E-06-2.027569304E-05 5.570786430E-06 1.994290654E-05 -3.044061875E-06 7.100610592E-07 1.837238821E-05 -8.073869795E-02-3.204239382E-03 8.711983673E-02 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.509959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 4840.8 SECONDS ( 80.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4703.8 SECONDS ( 78.4 MIN) CPU UTILIZATION: STEP = 91.43%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62240E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5753 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5663 - H 9 Y, SHELL 48, AO 155 0.5659 - H 13 Y, SHELL 66, AO 196 0.5632 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5494 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4287 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 2 Y, SHELL 8, AO 27 0.4107 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4070 - C 4 Z, SHELL 20, AO 74 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 2 XY, SHELL 12, AO 44 0.3787 - C 4 XY, SHELL 24, AO 90 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3611 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3094 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2976 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2927 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1906 - H 14 Y, SHELL 70, AO 202 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1098 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9841E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8560E-01 - C 5 Z, SHELL 27, AO 101 0.8369E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7522E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7143E-01 - C 4 Y, SHELL 21, AO 77 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6581E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2267E-01 - H 14 S, SHELL 68, AO 199 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2002E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1424E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1200E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1111E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1103E-01 - C 4 Y, SHELL 22, AO 81 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 15 S, SHELL 73, AO 206 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7664E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6547E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 5 X, SHELL 29, AO 107 0.3204E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2551E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2049E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9205E-03 - C 6 Y, SHELL 35, AO 131 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.6983E-03 - C 5 Z, SHELL 29, AO 109 0.5838E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.5373E-03 - C 4 Z, SHELL 23, AO 86 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3527E-04 - C 2 S, SHELL 11, AO 37 0.3523E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332589118 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.55 , TOTAL = 4850.3 SECONDS ( 80.8 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 4713.5 SECONDS ( 78.6 MIN) CPU UTILIZATION: STEP = 98.21%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309008212 -273.309008212 0.001024719 0.000112108 0.000000000 1.000000000 2 1 0 -273.309010130 -0.000001918 0.000397413 0.000029185 0.000000000 1.000000000 3 2 0 -273.309010307 -0.000000177 0.000229452 0.000009714 0.000000000 1.000000000 4 3 0 -273.309010322 -0.000000015 0.000071509 0.000001969 0.000000000 1.000000000 5 4 0 -273.309010323 -0.000000001 0.000015554 0.000000623 0.000000000 1.000000000 6 5 0 -273.309010323 0.000000000 0.000008364 0.000000240 0.000000000 1.000000000 7 6 0 -273.309010323 0.000000000 0.000001896 0.000000056 0.000000000 1.000000000 8 7 0 -273.309010323 0.000000000 0.000000221 0.000000015 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.62 SECONDS ( 1.95 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090103228 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.69 , TOTAL = 4866.0 SECONDS ( 81.1 MIN) WALL CLOCK TIME: STEP = 15.01 , TOTAL = 4728.5 SECONDS ( 78.8 MIN) CPU UTILIZATION: STEP = 104.58%, TOTAL = 102.91% Smallest alpha-alpha delta epsilon is: 0.49033024 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090103228 E(1)= 0.0 E(2)= -1.0706483580 E(MP2)= -274.3796586808 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.46 , TOTAL = 4892.5 SECONDS ( 81.5 MIN) WALL CLOCK TIME: STEP = 25.68 , TOTAL = 4754.2 SECONDS ( 79.2 MIN) CPU UTILIZATION: STEP = 103.04%, TOTAL = 102.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.12 , TOTAL = 4913.6 SECONDS ( 81.9 MIN) WALL CLOCK TIME: STEP = 20.63 , TOTAL = 4774.8 SECONDS ( 79.6 MIN) CPU UTILIZATION: STEP = 102.41%, TOTAL = 102.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4913.7 SECONDS ( 81.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4775.0 SECONDS ( 79.6 MIN) CPU UTILIZATION: STEP = 99.23%, TOTAL = 102.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 4934.4 SECONDS ( 82.2 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 4795.2 SECONDS ( 79.9 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 102.90% $VIB IVIB= 1 IATOM= 14 ICOORD= 3 E= -274.3796586808 -1.317360553E-04 4.623097230E-05-3.731878877E-05 1.092135816E-04 1.926347286E-05 -3.703713543E-05-1.041762159E-04-1.570599308E-04 1.340041047E-04-3.048452316E-04 9.290809418E-04-1.013980791E-03-2.784374711E-04 2.307725640E-04-1.783896223E-04 1.642377589E-04-2.755367431E-05-1.207345218E-04 7.507162050E-06-1.233801063E-05 -2.014374905E-05 9.112410766E-06-2.951413691E-05 5.304684756E-05-2.226770788E-06 -1.243839367E-05-1.401426886E-05-8.455375661E-06-2.340353784E-05 3.581604680E-05 9.609751945E-05-6.325133282E-07-7.707308743E-05 2.062824270E-06 1.624305629E-05 -3.744407765E-05 1.114248891E-05-9.946857965E-06-1.022472107E-05 4.631266650E-04 -1.031713894E-03 1.147394938E-03 9.396808553E-07 1.066485819E-05-1.272889192E-05 1.199051388E-05 3.188691081E-05 6.646432939E-05-2.259615510E-07-4.148684381E-06 8.096101321E-05-8.968820940E-06 1.946792230E-05-1.129890743E-05-1.720465956E-05 5.800959515E-07 1.204589245E-05-1.713695238E-05 2.992905547E-06 2.161407137E-05 -2.017090925E-06 1.565935216E-06 1.904131713E-05 -8.236119698E-02 2.604755112E-03 8.390554110E-02 ATOM 15 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.347254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 4934.4 SECONDS ( 82.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 4795.2 SECONDS ( 79.9 MIN) CPU UTILIZATION: STEP = 122.58%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62401E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6171 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5948 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5640 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4344 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 7 X, SHELL 40, AO 142 0.4319 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4193 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4113 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4093 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 1 XY, SHELL 6, AO 21 0.3746 - C 5 XY, SHELL 30, AO 113 0.3727 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3118 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3064 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2996 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1942 - H 15 Y, SHELL 74, AO 208 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 16 X, SHELL 78, AO 213 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1098 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9882E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8586E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7614E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7250E-01 - C 5 Y, SHELL 27, AO 100 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6531E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2344E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2171E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1598E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1524E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1427E-01 - C 4 X, SHELL 22, AO 80 0.1357E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1299E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1195E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8029E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7701E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6515E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3185E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2118E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1247E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9435E-03 - C 11 Z, SHELL 57, AO 179 0.9196E-03 - C 6 Y, SHELL 35, AO 131 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.6984E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.5372E-03 - C 4 Z, SHELL 23, AO 86 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4429E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3306E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332593424 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.73 , TOTAL = 4944.1 SECONDS ( 82.4 MIN) WALL CLOCK TIME: STEP = 10.16 , TOTAL = 4805.4 SECONDS ( 80.1 MIN) CPU UTILIZATION: STEP = 95.84%, TOTAL = 102.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308950011 -273.308950011 0.003621786 0.000085078 0.000000000 1.000000000 2 1 0 -273.308951693 -0.000001682 0.001084309 0.000029494 0.000000000 1.000000000 3 2 0 -273.308951851 -0.000000158 0.000224558 0.000006697 0.000000000 1.000000000 4 3 0 -273.308951859 -0.000000009 0.000176097 0.000002497 0.000000000 1.000000000 5 4 0 -273.308951860 -0.000000001 0.000033384 0.000000528 0.000000000 1.000000000 6 5 0 -273.308951860 0.000000000 0.000003335 0.000000129 0.000000000 1.000000000 7 6 0 -273.308951860 0.000000000 0.000003518 0.000000044 0.000000000 1.000000000 8 7 0 -273.308951860 0.000000000 0.000000531 0.000000011 0.000000000 1.000000000 9 8 0 -273.308951860 0.000000000 0.000000136 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.97 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089518603 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.08 , TOTAL = 4961.2 SECONDS ( 82.7 MIN) WALL CLOCK TIME: STEP = 16.99 , TOTAL = 4822.4 SECONDS ( 80.4 MIN) CPU UTILIZATION: STEP = 100.55%, TOTAL = 102.88% Smallest alpha-alpha delta epsilon is: 0.49006990 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089518603 E(1)= 0.0 E(2)= -1.0707081391 E(MP2)= -274.3796599995 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.57 , TOTAL = 4987.8 SECONDS ( 83.1 MIN) WALL CLOCK TIME: STEP = 25.92 , TOTAL = 4848.3 SECONDS ( 80.8 MIN) CPU UTILIZATION: STEP = 102.48%, TOTAL = 102.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.47 , TOTAL = 5008.3 SECONDS ( 83.5 MIN) WALL CLOCK TIME: STEP = 17.94 , TOTAL = 4866.2 SECONDS ( 81.1 MIN) CPU UTILIZATION: STEP = 114.10%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5008.4 SECONDS ( 83.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4866.4 SECONDS ( 81.1 MIN) CPU UTILIZATION: STEP = 99.41%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.53 , TOTAL = 5028.9 SECONDS ( 83.8 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 4886.5 SECONDS ( 81.4 MIN) CPU UTILIZATION: STEP = 101.77%, TOTAL = 102.91% $VIB IVIB= 1 IATOM= 15 ICOORD= 1 E= -274.3796599995 -1.393734345E-04 6.250991625E-05-4.550895545E-05 1.225854037E-04 4.905946291E-05 -2.447773763E-05-1.688153334E-04-2.263310751E-05 8.753219840E-05 1.619516252E-04 4.513988141E-05 3.169834240E-05-1.010563392E-03-8.532264850E-04-4.671395184E-04 1.705656793E-04 1.084181668E-04 1.265336348E-06 1.192999881E-05-8.447172996E-06 -2.007360211E-05 1.237100087E-05-2.639136642E-05 5.357306137E-05-2.118323705E-06 -1.365494950E-05-1.280470454E-05-1.019958865E-05-1.335699841E-05 3.009136252E-05 9.751789957E-05 9.040188301E-06-8.987042643E-05 4.887381340E-06 1.340951550E-05 -3.804838554E-05 4.858554212E-07 1.767924572E-05-1.933792999E-05-1.330378792E-05 8.397259506E-06 1.913981155E-05 9.035131083E-04 8.722114113E-04 4.490514472E-04 -1.070642069E-04-2.370303391E-04-9.475810596E-05 4.024723316E-06-3.207605804E-06 8.510232466E-05-3.288666233E-06-8.631352545E-06 1.319012164E-06-1.486216217E-05 -1.287231011E-06 1.348332726E-05-1.755404140E-05 1.228756528E-06 2.173531443E-05 -2.689739171E-06 7.728051575E-07 1.802782599E-05 -8.076986514E-02-1.846173235E-03 8.391292933E-02 ATOM 15 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.087731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5029.0 SECONDS ( 83.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4886.6 SECONDS ( 81.4 MIN) CPU UTILIZATION: STEP = 89.58%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62564E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6171 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5949 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4373 - H 15 X, SHELL 74, AO 207 0.4371 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 6 XY, SHELL 36, AO 136 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4094 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3781 - C 5 XY, SHELL 30, AO 113 0.3758 - H 15 Z, SHELL 74, AO 209 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3124 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.3002 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1951 - H 15 Y, SHELL 74, AO 208 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 16 X, SHELL 78, AO 213 0.1478 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1098 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9425E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8615E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8368E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7626E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7274E-01 - C 5 Y, SHELL 27, AO 100 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6558E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2370E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1615E-01 - C 5 X, SHELL 28, AO 103 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1356E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8107E-02 - H 15 S, SHELL 73, AO 206 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3205E-02 - C 5 X, SHELL 29, AO 107 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2124E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9199E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5380E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2878E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3320E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332554952 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 5038.6 SECONDS ( 84.0 MIN) WALL CLOCK TIME: STEP = 10.21 , TOTAL = 4896.8 SECONDS ( 81.6 MIN) CPU UTILIZATION: STEP = 94.69%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308915207 -273.308915207 0.001826542 0.000194117 0.000000000 1.000000000 2 1 0 -273.308918826 -0.000003619 0.000745571 0.000041628 0.000000000 1.000000000 3 2 0 -273.308919165 -0.000000339 0.000280202 0.000019199 0.000000000 1.000000000 4 3 0 -273.308919196 -0.000000031 0.000136639 0.000003174 0.000000000 1.000000000 5 4 0 -273.308919198 -0.000000002 0.000020535 0.000001026 0.000000000 1.000000000 6 5 0 -273.308919198 0.000000000 0.000004836 0.000000275 0.000000000 1.000000000 7 6 0 -273.308919198 0.000000000 0.000001548 0.000000059 0.000000000 1.000000000 8 7 0 -273.308919198 0.000000000 0.000000430 0.000000023 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.43 SECONDS ( 1.80 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089191983 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.52 , TOTAL = 5053.2 SECONDS ( 84.2 MIN) WALL CLOCK TIME: STEP = 15.15 , TOTAL = 4911.9 SECONDS ( 81.9 MIN) CPU UTILIZATION: STEP = 95.88%, TOTAL = 102.88% Smallest alpha-alpha delta epsilon is: 0.49015985 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089191983 E(1)= 0.0 E(2)= -1.0707331441 E(MP2)= -274.3796523424 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.25 , TOTAL = 5079.4 SECONDS ( 84.7 MIN) WALL CLOCK TIME: STEP = 25.27 , TOTAL = 4937.2 SECONDS ( 82.3 MIN) CPU UTILIZATION: STEP = 103.91%, TOTAL = 102.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.23 , TOTAL = 5099.6 SECONDS ( 85.0 MIN) WALL CLOCK TIME: STEP = 17.77 , TOTAL = 4955.0 SECONDS ( 82.6 MIN) CPU UTILIZATION: STEP = 113.89%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 5099.8 SECONDS ( 85.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 4955.1 SECONDS ( 82.6 MIN) CPU UTILIZATION: STEP = 110.38%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.56 , TOTAL = 5120.4 SECONDS ( 85.3 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 4975.3 SECONDS ( 82.9 MIN) CPU UTILIZATION: STEP = 101.70%, TOTAL = 102.92% $VIB IVIB= 1 IATOM= 15 ICOORD= 2 E= -274.3796523424 -9.816051951E-05 8.036186929E-06 1.326252843E-05 1.169161605E-04 5.376079756E-05 -2.045032666E-05-1.646339413E-04-1.029628027E-05 7.766093610E-05 1.392610661E-04 -2.466352002E-05-4.206657972E-06-9.313765514E-04-2.245819001E-03-9.735063511E-04 2.056700719E-05-2.206786798E-04-1.851271823E-04 1.850798354E-06-2.947433082E-05 -3.217245672E-05 8.869047580E-06-2.689857170E-05 5.411980297E-05-1.411348867E-06 -1.305297196E-05-1.380347038E-05-9.763702673E-06-1.339218000E-05 2.836604199E-05 9.116953008E-05 5.850209777E-06-9.243509892E-05 2.373075927E-07 9.307588037E-06 -3.953556023E-05-6.467548888E-07 1.355775906E-05-1.605739360E-05-1.029358897E-05 1.576586343E-05 2.292729244E-05 8.551443857E-04 2.420289841E-03 9.912624869E-04 2.262859305E-05 4.082182407E-05 6.263351346E-05 2.402769103E-06 9.177264687E-06 7.424450242E-05-8.890711019E-06 7.425667690E-06 5.894926292E-07-1.467062609E-05 -9.286872798E-07 1.300448464E-05-1.659093702E-05 7.915062953E-07 2.011220720E-05 -2.607983369E-06 4.197152597E-07 1.911120720E-05 -8.264948256E-02-3.551001123E-03 8.272724634E-02 ATOM 15 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.163255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5120.4 SECONDS ( 85.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4975.4 SECONDS ( 82.9 MIN) CPU UTILIZATION: STEP = 90.29%, TOTAL = 102.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62455E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6173 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5941 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5747 - H 13 Z, SHELL 66, AO 197 0.5664 - H 9 Y, SHELL 48, AO 155 0.5663 - H 13 Y, SHELL 66, AO 196 0.5637 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - H 15 X, SHELL 74, AO 207 0.4348 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4113 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4091 - C 5 Z, SHELL 26, AO 97 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3779 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3120 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1947 - H 15 Y, SHELL 74, AO 208 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1099 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9843E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8560E-01 - C 5 Z, SHELL 27, AO 101 0.8368E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7620E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7262E-01 - C 5 Y, SHELL 27, AO 100 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6548E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2353E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1612E-01 - C 5 X, SHELL 28, AO 103 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1427E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1298E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8076E-02 - H 15 S, SHELL 73, AO 206 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6531E-02 - H 16 S, SHELL 77, AO 212 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2123E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9206E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 5 Z, SHELL 29, AO 109 0.6991E-03 - C 1 Z, SHELL 5, AO 17 0.5850E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.5368E-03 - C 4 Z, SHELL 23, AO 86 0.2878E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332563384 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.59 , TOTAL = 5130.0 SECONDS ( 85.5 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 4985.1 SECONDS ( 83.1 MIN) CPU UTILIZATION: STEP = 98.61%, TOTAL = 102.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308946984 -273.308946984 0.001467369 0.000116716 0.000000000 1.000000000 2 1 0 -273.308948894 -0.000001910 0.000390965 0.000030716 0.000000000 1.000000000 3 2 0 -273.308949071 -0.000000177 0.000125377 0.000009856 0.000000000 1.000000000 4 3 0 -273.308949085 -0.000000014 0.000061455 0.000002502 0.000000000 1.000000000 5 4 0 -273.308949086 -0.000000001 0.000008960 0.000000775 0.000000000 1.000000000 6 5 0 -273.308949086 0.000000000 0.000006351 0.000000199 0.000000000 1.000000000 7 6 0 -273.308949086 0.000000000 0.000002718 0.000000049 0.000000000 1.000000000 8 7 0 -273.308949086 0.000000000 0.000000313 0.000000018 0.000000000 1.000000000 9 8 0 -273.308949086 0.000000000 0.000000202 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.21 SECONDS ( 1.80 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089490862 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.26 , TOTAL = 5146.2 SECONDS ( 85.8 MIN) WALL CLOCK TIME: STEP = 16.69 , TOTAL = 5001.8 SECONDS ( 83.4 MIN) CPU UTILIZATION: STEP = 97.39%, TOTAL = 102.89% Smallest alpha-alpha delta epsilon is: 0.49007477 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089490862 E(1)= 0.0 E(2)= -1.0707101625 E(MP2)= -274.3796592487 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.08 , TOTAL = 5172.3 SECONDS ( 86.2 MIN) WALL CLOCK TIME: STEP = 25.29 , TOTAL = 5027.1 SECONDS ( 83.8 MIN) CPU UTILIZATION: STEP = 103.14%, TOTAL = 102.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.48 , TOTAL = 5192.8 SECONDS ( 86.5 MIN) WALL CLOCK TIME: STEP = 17.91 , TOTAL = 5045.0 SECONDS ( 84.1 MIN) CPU UTILIZATION: STEP = 114.40%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5192.9 SECONDS ( 86.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 5045.1 SECONDS ( 84.1 MIN) CPU UTILIZATION: STEP = 99.63%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.67 , TOTAL = 5213.6 SECONDS ( 86.9 MIN) WALL CLOCK TIME: STEP = 20.23 , TOTAL = 5065.3 SECONDS ( 84.4 MIN) CPU UTILIZATION: STEP = 102.19%, TOTAL = 102.93% $VIB IVIB= 1 IATOM= 15 ICOORD= 3 E= -274.3796592487 -1.479494276E-04 7.162006025E-05-4.671076386E-05 1.195768412E-04 5.714571346E-05 -2.754470595E-05-1.334385065E-04 6.619685516E-06 1.291733717E-05 1.353385837E-06 -3.167605144E-04-1.686728113E-04-5.814245782E-04-1.004827586E-03-1.018215051E-03 1.997479420E-04 1.414509673E-04 2.248628813E-05 8.331265320E-06-2.891561599E-06 -1.578063388E-05 7.797201198E-06-3.200082504E-05 5.011439998E-05-1.397901353E-06 -1.427707165E-05-1.191842653E-05-9.886742396E-06-1.510795874E-05 3.081661180E-05 8.439273399E-05-1.516054324E-05-9.835566853E-05 4.249587805E-07 1.361288645E-05 -3.850730734E-05-8.206687718E-07 1.416627082E-05-1.617391574E-06-1.949806488E-05 1.410912690E-05 3.660033424E-05 4.790495010E-04 1.039116470E-03 1.084283616E-03 2.267312684E-05 5.657273593E-05 5.802034778E-05 8.669208621E-07-6.705017761E-06 8.241320723E-05 2.223318400E-06-6.008278979E-06 4.530856662E-06-1.541060489E-05 -9.349714397E-07 1.398568799E-05-1.499497791E-05-2.589383169E-07 1.198178342E-05 -1.615722360E-06 5.193512755E-07 1.917228817E-05 -8.219144582E-02-2.122155165E-03 8.376500809E-02 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.465870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5213.6 SECONDS ( 86.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5065.4 SECONDS ( 84.4 MIN) CPU UTILIZATION: STEP = 90.47%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62603E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5902 - H 16 Z, SHELL 78, AO 215 0.5748 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 8 Y, SHELL 44, AO 149 0.5593 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4337 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 4 XZ, SHELL 24, AO 91 0.4327 - C 6 XY, SHELL 36, AO 136 0.4321 - H 7 X, SHELL 40, AO 142 0.4316 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4192 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4091 - C 5 Z, SHELL 26, AO 97 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 1 XY, SHELL 6, AO 21 0.3749 - C 5 XY, SHELL 30, AO 113 0.3703 - H 7 Z, SHELL 40, AO 144 0.3702 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3054 - H 16 S, SHELL 75, AO 210 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2976 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1446 - H 16 X, SHELL 78, AO 213 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9776E-01 - C 5 XX, SHELL 30, AO 110 0.9420E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8554E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8365E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7600E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7191E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 4 X, SHELL 21, AO 76 0.6592E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6399E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2131E-01 - H 16 S, SHELL 76, AO 211 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1602E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8044E-02 - H 15 S, SHELL 73, AO 206 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7112E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6476E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3200E-02 - C 5 X, SHELL 29, AO 107 0.2906E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2112E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1574E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9197E-03 - C 6 Y, SHELL 35, AO 131 0.6992E-03 - C 5 Z, SHELL 29, AO 109 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4434E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3320E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332595920 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.69 , TOTAL = 5223.3 SECONDS ( 87.1 MIN) WALL CLOCK TIME: STEP = 9.81 , TOTAL = 5075.2 SECONDS ( 84.6 MIN) CPU UTILIZATION: STEP = 98.78%, TOTAL = 102.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309022881 -273.309022881 0.004109481 0.000240388 0.000000000 1.000000000 2 1 0 -273.309027733 -0.000004852 0.001205875 0.000042688 0.000000000 1.000000000 3 2 0 -273.309028188 -0.000000456 0.000380484 0.000023816 0.000000000 1.000000000 4 3 0 -273.309028233 -0.000000044 0.000193205 0.000003559 0.000000000 1.000000000 5 4 0 -273.309028235 -0.000000003 0.000039588 0.000001232 0.000000000 1.000000000 6 5 0 -273.309028235 0.000000000 0.000006006 0.000000368 0.000000000 1.000000000 7 6 0 -273.309028235 0.000000000 0.000003192 0.000000058 0.000000000 1.000000000 8 7 0 -273.309028235 0.000000000 0.000001121 0.000000023 0.000000000 1.000000000 9 8 0 -273.309028235 0.000000000 0.000000287 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.24 SECONDS ( 1.80 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090282355 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.32 , TOTAL = 5239.7 SECONDS ( 87.3 MIN) WALL CLOCK TIME: STEP = 16.29 , TOTAL = 5091.5 SECONDS ( 84.9 MIN) CPU UTILIZATION: STEP = 100.18%, TOTAL = 102.91% Smallest alpha-alpha delta epsilon is: 0.49014518 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090282355 E(1)= 0.0 E(2)= -1.0706194953 E(MP2)= -274.3796477308 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.90 , TOTAL = 5265.5 SECONDS ( 87.8 MIN) WALL CLOCK TIME: STEP = 25.14 , TOTAL = 5116.6 SECONDS ( 85.3 MIN) CPU UTILIZATION: STEP = 103.02%, TOTAL = 102.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.17 , TOTAL = 5284.7 SECONDS ( 88.1 MIN) WALL CLOCK TIME: STEP = 18.79 , TOTAL = 5135.4 SECONDS ( 85.6 MIN) CPU UTILIZATION: STEP = 102.05%, TOTAL = 102.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5284.9 SECONDS ( 88.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 5135.5 SECONDS ( 85.6 MIN) CPU UTILIZATION: STEP = 98.87%, TOTAL = 102.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 5305.5 SECONDS ( 88.4 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 5155.7 SECONDS ( 85.9 MIN) CPU UTILIZATION: STEP = 102.06%, TOTAL = 102.90% $VIB IVIB= 1 IATOM= 16 ICOORD= 1 E= -274.3796477308 -1.290717763E-04 3.966564642E-05-2.811101134E-05 1.259567302E-04 5.295196550E-05 -2.442275992E-05-1.621005882E-04-2.006699868E-05 7.290637788E-05 3.810628292E-05 -4.490974341E-05-1.825311613E-05-3.229734978E-03 2.435728606E-05 1.522286134E-04 9.397858235E-06-7.090461619E-06-5.319989754E-05 1.094830716E-05-1.385688700E-05 -2.218551920E-05 1.319159373E-05-2.348611988E-05 5.606676247E-05-1.316338959E-06 -1.545047346E-05-1.410194305E-05-1.032962819E-05-1.347234263E-05 3.081839823E-05 9.609760579E-05 8.842097415E-06-9.317647129E-05 5.537746259E-06 1.626900030E-05 -3.649295943E-05 6.410407670E-06 1.127070996E-05 5.112065563E-06-8.607773772E-06 8.070169648E-06 2.891403355E-05-1.089937567E-04 2.772248133E-05-9.584292330E-06 3.371885436E-03-7.051488153E-05-1.577673945E-04 6.265079526E-06 2.137687237E-05 6.461831595E-05 3.472032280E-07-1.013352304E-06-4.451665391E-06-1.505666048E-05 -1.583926012E-06 1.337737494E-05-1.679680407E-05 1.113787118E-06 2.078069792E-05 -2.135946698E-06-1.948287662E-07 1.692438852E-05 -8.591677427E-02 1.030790046E-03 8.588311940E-02 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.474406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 5305.5 SECONDS ( 88.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5155.7 SECONDS ( 85.9 MIN) CPU UTILIZATION: STEP = 134.03%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62436E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5947 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 8 Y, SHELL 44, AO 149 0.5621 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4351 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4321 - H 7 X, SHELL 40, AO 142 0.4316 - H 14 X, SHELL 70, AO 201 0.4315 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4187 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3812 - C 4 XY, SHELL 24, AO 90 0.3754 - C 1 XY, SHELL 6, AO 21 0.3749 - C 5 XY, SHELL 30, AO 113 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3067 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 16 X, SHELL 78, AO 213 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1095 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9892E-01 - C 5 XX, SHELL 30, AO 110 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9425E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8645E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7621E-01 - C 5 S, SHELL 27, AO 98 0.7613E-01 - C 1 S, SHELL 3, AO 6 0.7533E-01 - C 4 S, SHELL 21, AO 75 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7193E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6545E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2333E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2180E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1612E-01 - C 5 X, SHELL 28, AO 103 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1303E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7632E-02 - H 17 S, SHELL 81, AO 218 0.7122E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6539E-02 - H 16 S, SHELL 77, AO 212 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3815E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 5 X, SHELL 29, AO 107 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.2903E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2213E-02 - C 6 S, SHELL 34, AO 125 0.2123E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2053E-02 - C 4 S, SHELL 22, AO 79 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1570E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9433E-03 - C 11 Z, SHELL 57, AO 179 0.9202E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 1 Z, SHELL 5, AO 17 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.5374E-03 - C 4 Z, SHELL 23, AO 86 0.2872E-03 - C 3 Z, SHELL 17, AO 63 0.5722E-04 - C 11 S, SHELL 57, AO 176 0.4426E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3311E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332565457 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 5315.1 SECONDS ( 88.6 MIN) WALL CLOCK TIME: STEP = 9.71 , TOTAL = 5165.5 SECONDS ( 86.1 MIN) CPU UTILIZATION: STEP = 98.97%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308984154 -273.308984154 0.004457489 0.000087056 0.000000000 1.000000000 2 1 0 -273.308985324 -0.000001169 0.001218082 0.000028071 0.000000000 1.000000000 3 2 0 -273.308985434 -0.000000111 0.000165802 0.000005198 0.000000000 1.000000000 4 3 0 -273.308985438 -0.000000004 0.000071346 0.000002761 0.000000000 1.000000000 5 4 0 -273.308985439 -0.000000001 0.000006683 0.000000409 0.000000000 1.000000000 6 5 0 -273.308985439 0.000000000 0.000004009 0.000000132 0.000000000 1.000000000 7 6 0 -273.308985439 0.000000000 0.000001055 0.000000028 0.000000000 1.000000000 8 7 0 -273.308985439 0.000000000 0.000000127 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.71 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089854387 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.76 , TOTAL = 5329.9 SECONDS ( 88.8 MIN) WALL CLOCK TIME: STEP = 14.03 , TOTAL = 5179.5 SECONDS ( 86.3 MIN) CPU UTILIZATION: STEP = 105.18%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49016841 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089854387 E(1)= 0.0 E(2)= -1.0706761812 E(MP2)= -274.3796616199 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.80 , TOTAL = 5355.7 SECONDS ( 89.3 MIN) WALL CLOCK TIME: STEP = 25.39 , TOTAL = 5204.9 SECONDS ( 86.7 MIN) CPU UTILIZATION: STEP = 101.62%, TOTAL = 102.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.11 , TOTAL = 5376.8 SECONDS ( 89.6 MIN) WALL CLOCK TIME: STEP = 18.47 , TOTAL = 5223.3 SECONDS ( 87.1 MIN) CPU UTILIZATION: STEP = 114.26%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5376.9 SECONDS ( 89.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 5223.5 SECONDS ( 87.1 MIN) CPU UTILIZATION: STEP = 99.00%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.70 , TOTAL = 5397.6 SECONDS ( 90.0 MIN) WALL CLOCK TIME: STEP = 20.31 , TOTAL = 5243.8 SECONDS ( 87.4 MIN) CPU UTILIZATION: STEP = 101.94%, TOTAL = 102.93% $VIB IVIB= 1 IATOM= 16 ICOORD= 2 E= -274.3796616199 -1.186082381E-04 6.608996180E-05-3.201850411E-05 1.200946339E-04 5.121245734E-05 -2.356381160E-05-1.578552724E-04-1.490960457E-05 7.810402210E-05 1.153249309E-04 -5.140867091E-05-2.355375939E-05-6.892009949E-05-5.357293663E-04-5.312846915E-05 4.234536724E-04-3.387806797E-05-6.651042147E-05 3.128822442E-06-1.021546569E-05 -1.972320766E-05 1.750260538E-06-3.289429801E-05 5.147078612E-05-3.738578088E-06 -1.344594370E-05-1.110527168E-05-9.908576501E-06-1.396922163E-05 2.919686885E-05 9.305807718E-05 4.679256491E-06-9.532360496E-05 4.684950327E-07 1.091925677E-05 -4.208616517E-05-1.372145982E-06 2.239765203E-05-1.025131440E-05-1.618566215E-05 1.057139461E-05 2.593246239E-05-2.620785103E-04 2.312037503E-05 1.235284367E-06 -9.612122510E-05 5.538240078E-04 3.841548201E-05 2.261979740E-05-4.529369163E-05 1.050278135E-04-1.054458993E-05 9.353976880E-06-4.919309972E-06-1.469142325E-05 -1.432375984E-06 1.372092710E-05-1.680641615E-05 7.985890529E-07 2.000386985E-05 -3.067952144E-06 2.097802108E-07 1.907632174E-05 -8.203065179E-02 9.007183439E-04 8.567166478E-02 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.393264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 5397.7 SECONDS ( 90.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 5243.8 SECONDS ( 87.4 MIN) CPU UTILIZATION: STEP = 121.67%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62181E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5932 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5633 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4338 - C 5 XZ, SHELL 30, AO 114 0.4332 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 7 X, SHELL 40, AO 142 0.4319 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4195 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3756 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3702 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2975 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1481 - H 16 X, SHELL 78, AO 213 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1095 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9900E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9421E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8557E-01 - C 5 Z, SHELL 27, AO 101 0.8370E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7694E-01 - C 6 S, SHELL 33, AO 121 0.7617E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7239E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7196E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6550E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2178E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1645E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1427E-01 - C 4 X, SHELL 22, AO 80 0.1357E-01 - C 5 Z, SHELL 28, AO 105 0.1356E-01 - C 1 Z, SHELL 4, AO 13 0.1296E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8033E-02 - H 15 S, SHELL 73, AO 206 0.7711E-02 - H 14 S, SHELL 69, AO 200 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6555E-02 - H 13 S, SHELL 65, AO 194 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6527E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2212E-02 - C 6 S, SHELL 34, AO 125 0.2122E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1574E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1248E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9430E-03 - C 11 Z, SHELL 57, AO 179 0.9193E-03 - C 6 Y, SHELL 35, AO 131 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.6982E-03 - C 5 Z, SHELL 29, AO 109 0.5851E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.5371E-03 - C 4 Z, SHELL 23, AO 86 0.2873E-03 - C 3 Z, SHELL 17, AO 63 0.5720E-04 - C 11 S, SHELL 57, AO 176 0.4434E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3525E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3307E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332567535 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 5407.3 SECONDS ( 90.1 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 5253.6 SECONDS ( 87.6 MIN) CPU UTILIZATION: STEP = 98.77%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308978223 -273.308978223 0.001952750 0.000084430 0.000000000 1.000000000 2 1 0 -273.308979400 -0.000001177 0.000627381 0.000026065 0.000000000 1.000000000 3 2 0 -273.308979509 -0.000000109 0.000077564 0.000005080 0.000000000 1.000000000 4 3 0 -273.308979513 -0.000000004 0.000046099 0.000002215 0.000000000 1.000000000 5 4 0 -273.308979514 -0.000000001 0.000010453 0.000000305 0.000000000 1.000000000 6 5 0 -273.308979514 0.000000000 0.000003604 0.000000107 0.000000000 1.000000000 7 6 0 -273.308979514 0.000000000 0.000000546 0.000000029 0.000000000 1.000000000 8 7 0 -273.308979514 0.000000000 0.000000182 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.16 SECONDS ( 1.77 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089795138 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.24 , TOTAL = 5421.5 SECONDS ( 90.4 MIN) WALL CLOCK TIME: STEP = 14.67 , TOTAL = 5268.3 SECONDS ( 87.8 MIN) CPU UTILIZATION: STEP = 97.11%, TOTAL = 102.91% Smallest alpha-alpha delta epsilon is: 0.49019670 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089795138 E(1)= 0.0 E(2)= -1.0706817051 E(MP2)= -274.3796612188 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.10 , TOTAL = 5447.6 SECONDS ( 90.8 MIN) WALL CLOCK TIME: STEP = 25.43 , TOTAL = 5293.7 SECONDS ( 88.2 MIN) CPU UTILIZATION: STEP = 102.63%, TOTAL = 102.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.08 , TOTAL = 5466.7 SECONDS ( 91.1 MIN) WALL CLOCK TIME: STEP = 18.46 , TOTAL = 5312.2 SECONDS ( 88.5 MIN) CPU UTILIZATION: STEP = 103.33%, TOTAL = 102.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 5466.9 SECONDS ( 91.1 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 5312.3 SECONDS ( 88.5 MIN) CPU UTILIZATION: STEP = 105.16%, TOTAL = 102.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.61 , TOTAL = 5487.5 SECONDS ( 91.5 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 5332.5 SECONDS ( 88.9 MIN) CPU UTILIZATION: STEP = 102.04%, TOTAL = 102.91% $VIB IVIB= 1 IATOM= 16 ICOORD= 3 E= -274.3796612188 -1.282483795E-04 3.338893402E-05-2.853125209E-05 1.206865700E-04 5.158785685E-05 -2.552541428E-05-1.564493240E-04-5.691093169E-06 9.599638127E-05 4.798397510E-04 -5.141493973E-05-7.447102088E-05 3.902073584E-05-7.073346515E-05-5.109447056E-04 -4.728987943E-05 9.477017072E-06-5.145935158E-05 8.484214062E-06-1.574769240E-05 -2.331870026E-05 1.242429585E-05-2.990193926E-05 5.505146747E-05-2.969701464E-06 -1.237952707E-05-1.341727138E-05-9.638453824E-06-1.413116444E-05 3.056421143E-05 9.038950392E-05 9.030736062E-06-9.398302205E-05-7.575036886E-06 6.087308219E-06 -4.198321231E-05 1.525255104E-05 9.383369322E-06-7.923516328E-05-1.766617381E-05 1.278150597E-05 3.917905060E-05-1.404358335E-04 2.332555533E-05-1.829804897E-05 -2.020420899E-04 1.675705512E-05 6.130001089E-04-1.150881300E-05 3.492309257E-05 7.131782032E-05-3.913113309E-06-7.247963887E-06 2.110184610E-06-1.432212514E-05 -1.068359277E-06 1.316620193E-05-1.862835752E-05 6.780823878E-07 2.022943306E-05 -5.410339871E-06 8.956325644E-07 2.055230178E-05 -8.174254889E-02 4.625843365E-04 8.520949704E-02 ATOM 17 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.639310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5487.5 SECONDS ( 91.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 5332.5 SECONDS ( 88.9 MIN) CPU UTILIZATION: STEP = 74.54%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62499E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6360 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5531 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4822 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4338 - C 6 XY, SHELL 36, AO 136 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4188 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4124 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4106 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3755 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3085 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1533 - H 18 Z, SHELL 86, AO 227 0.1496 - H 17 X, SHELL 82, AO 219 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1201 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9897E-01 - C 6 XX, SHELL 36, AO 133 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9848E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9428E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7703E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7198E-01 - C 5 Y, SHELL 27, AO 100 0.7198E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6735E-01 - C 6 X, SHELL 33, AO 122 0.6651E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2247E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1651E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8383E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7692E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2218E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1569E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 5 Z, SHELL 29, AO 109 0.6991E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 4 Z, SHELL 23, AO 86 0.5377E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4425E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3314E-04 - C 5 S, SHELL 29, AO 106 0.3314E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332563722 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.70 , TOTAL = 5497.2 SECONDS ( 91.6 MIN) WALL CLOCK TIME: STEP = 9.78 , TOTAL = 5342.3 SECONDS ( 89.0 MIN) CPU UTILIZATION: STEP = 99.21%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308898581 -273.308898581 0.003458491 0.000422590 0.000000000 1.000000000 2 1 0 -273.308903395 -0.000004814 0.000888019 0.000059556 0.000000000 1.000000000 3 2 0 -273.308903851 -0.000000456 0.000291872 0.000041654 0.000000000 1.000000000 4 3 0 -273.308903896 -0.000000045 0.000150277 0.000005636 0.000000000 1.000000000 5 4 0 -273.308903899 -0.000000003 0.000023199 0.000001672 0.000000000 1.000000000 6 5 0 -273.308903899 0.000000000 0.000005365 0.000000426 0.000000000 1.000000000 7 6 0 -273.308903899 0.000000000 0.000002595 0.000000077 0.000000000 1.000000000 8 7 0 -273.308903899 0.000000000 0.000000952 0.000000027 0.000000000 1.000000000 9 8 0 -273.308903899 0.000000000 0.000000164 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.96 SECONDS ( 1.77 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089038990 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.02 , TOTAL = 5513.2 SECONDS ( 91.9 MIN) WALL CLOCK TIME: STEP = 15.74 , TOTAL = 5358.1 SECONDS ( 89.3 MIN) CPU UTILIZATION: STEP = 101.81%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49024191 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089038990 E(1)= 0.0 E(2)= -1.0707441727 E(MP2)= -274.3796480716 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.72 , TOTAL = 5540.0 SECONDS ( 92.3 MIN) WALL CLOCK TIME: STEP = 26.07 , TOTAL = 5384.1 SECONDS ( 89.7 MIN) CPU UTILIZATION: STEP = 102.49%, TOTAL = 102.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.77 , TOTAL = 5559.7 SECONDS ( 92.7 MIN) WALL CLOCK TIME: STEP = 17.94 , TOTAL = 5402.1 SECONDS ( 90.0 MIN) CPU UTILIZATION: STEP = 110.20%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5559.9 SECONDS ( 92.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 5402.2 SECONDS ( 90.0 MIN) CPU UTILIZATION: STEP = 99.21%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 5580.5 SECONDS ( 93.0 MIN) WALL CLOCK TIME: STEP = 20.21 , TOTAL = 5422.4 SECONDS ( 90.4 MIN) CPU UTILIZATION: STEP = 102.10%, TOTAL = 102.92% $VIB IVIB= 1 IATOM= 17 ICOORD= 1 E= -274.3796480716 -2.522812193E-04 5.314388179E-05-2.072680477E-05 1.216664012E-04 5.631790097E-05 -2.066948521E-05-1.632627368E-04-2.179506837E-05 7.561595670E-05 1.388021873E-04 -4.470550393E-05-1.857415311E-05-2.674852845E-04-4.587600461E-05-2.452030105E-05 -2.863272471E-03-1.209959535E-05 4.539941174E-07 1.180075309E-05-1.652546718E-05 -1.982850433E-05 1.522591898E-05-5.370842395E-05 4.094459701E-05 1.831168859E-06 -1.253185467E-05-2.159855106E-05-5.662260336E-06-1.345853681E-05 2.975947205E-05 9.139184812E-05 5.090741645E-06-9.137560690E-05 1.083635203E-06 9.606837466E-06 -3.770411090E-05 7.394387593E-07 1.367343338E-05-2.275445872E-05-8.455442418E-06 1.104674769E-05 2.641030852E-05 1.252462977E-05 1.686127714E-05-2.177872252E-05 1.597916954E-05 5.543581794E-05 4.245400394E-05 3.280003662E-03 1.817825872E-07 4.261999060E-05-9.651314569E-05-8.010743072E-07-1.046950018E-05-1.470280881E-05 -1.247692020E-06 1.314005497E-05-1.685854022E-05 7.438545964E-07 1.977064818E-05 -2.554903110E-06 6.469476807E-07 1.883117092E-05 -8.601360158E-02 8.360272790E-06 8.414599357E-02 ATOM 17 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.010091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5580.5 SECONDS ( 93.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 5422.5 SECONDS ( 90.4 MIN) CPU UTILIZATION: STEP = 84.05%, TOTAL = 102.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62496E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5946 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3755 - C 1 XY, SHELL 6, AO 21 0.3753 - C 5 XY, SHELL 30, AO 113 0.3703 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3612 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9883E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7609E-01 - C 1 S, SHELL 3, AO 6 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7198E-01 - C 1 Y, SHELL 3, AO 8 0.7195E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1608E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8041E-02 - H 7 S, SHELL 39, AO 141 0.8036E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6530E-02 - H 8 S, SHELL 43, AO 147 0.6527E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 5 X, SHELL 29, AO 107 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 5 Y, SHELL 29, AO 108 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6994E-03 - C 1 Z, SHELL 5, AO 17 0.6982E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5379E-03 - C 2 Z, SHELL 11, AO 40 0.5373E-03 - C 4 Z, SHELL 23, AO 86 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3318E-04 - C 5 S, SHELL 29, AO 106 0.3313E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332744697 66577 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.69 , TOTAL = 5590.2 SECONDS ( 93.2 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 5432.2 SECONDS ( 90.5 MIN) CPU UTILIZATION: STEP = 99.48%, TOTAL = 102.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308977592 -273.308977592 0.023010696 0.000111626 0.000000000 1.000000000 2 1 0 -273.308978818 -0.000001226 0.005102931 0.000047409 0.000000000 1.000000000 3 2 0 -273.308978927 -0.000000108 0.000702453 0.000010282 0.000000000 1.000000000 4 3 0 -273.308978930 -0.000000003 0.000358103 0.000002248 0.000000000 1.000000000 5 4 0 -273.308978930 0.000000000 0.000008278 0.000000327 0.000000000 1.000000000 6 5 0 -273.308978930 0.000000000 0.000015124 0.000000151 0.000000000 1.000000000 7 6 0 -273.308978930 0.000000000 0.000003886 0.000000027 0.000000000 1.000000000 8 7 0 -273.308978930 0.000000000 0.000000214 0.000000005 0.000000000 1.000000000 9 8 0 -273.308978930 0.000000000 0.000000279 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.39 SECONDS ( 1.93 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089789301 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.50 , TOTAL = 5607.7 SECONDS ( 93.5 MIN) WALL CLOCK TIME: STEP = 16.83 , TOTAL = 5449.0 SECONDS ( 90.8 MIN) CPU UTILIZATION: STEP = 104.03%, TOTAL = 102.91% Smallest alpha-alpha delta epsilon is: 0.49019672 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089789301 E(1)= 0.0 E(2)= -1.0706827482 E(MP2)= -274.3796616783 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.66 , TOTAL = 5634.4 SECONDS ( 93.9 MIN) WALL CLOCK TIME: STEP = 26.24 , TOTAL = 5475.3 SECONDS ( 91.3 MIN) CPU UTILIZATION: STEP = 101.61%, TOTAL = 102.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.25 , TOTAL = 5654.6 SECONDS ( 94.2 MIN) WALL CLOCK TIME: STEP = 17.60 , TOTAL = 5492.9 SECONDS ( 91.5 MIN) CPU UTILIZATION: STEP = 115.06%, TOTAL = 102.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5654.8 SECONDS ( 94.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 5493.0 SECONDS ( 91.6 MIN) CPU UTILIZATION: STEP = 99.46%, TOTAL = 102.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 5675.4 SECONDS ( 94.6 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 5513.2 SECONDS ( 91.9 MIN) CPU UTILIZATION: STEP = 102.31%, TOTAL = 102.94% $VIB IVIB= 1 IATOM= 17 ICOORD= 2 E= -274.3796616783 -4.369671302E-04 3.298363433E-05-3.064128415E-05 1.185387216E-04 5.692554243E-05 -1.062527750E-05-1.673182618E-04-2.095054247E-05 7.385824230E-05 1.359035557E-04 -3.126261292E-05-3.365870982E-05 1.601750123E-04-6.645600880E-05-2.855172190E-05 1.247391225E-04-4.667420982E-04-5.680237955E-05 1.027448899E-05-4.568759665E-06 -1.483706926E-05-1.260518088E-05-7.563465641E-05 1.710536135E-05 4.685299541E-06 -1.124400704E-05-1.671878781E-05-5.693590469E-06-1.365065974E-05 3.385725387E-05 9.245005876E-05 7.270616485E-06-9.352118801E-05 4.732359561E-07 7.783890910E-06 -4.015755996E-05-9.992470354E-06 1.579028355E-05-1.066218876E-05-1.655885377E-05 1.061914714E-05 2.196853242E-05 4.915679844E-06 2.291284545E-05-2.981984174E-05 3.049382901E-05-1.315591467E-05 8.832349199E-05 4.612518148E-06 5.581196932E-04 7.900320466E-05-3.728416495E-06-9.138043310E-06-7.731301725E-07-1.472743651E-05 -1.148478243E-06 1.316563828E-05-1.693180824E-05 9.207563184E-07 2.034554378E-05 -2.738373362E-06 6.253731278E-07 1.914186834E-05 -8.167938317E-02-7.265429252E-05 8.501229659E-02 ATOM 17 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.550724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5675.4 SECONDS ( 94.6 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5513.2 SECONDS ( 91.9 MIN) CPU UTILIZATION: STEP = 90.15%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62499E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6171 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5946 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5485 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4808 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4327 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3755 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3534 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3076 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9851E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9784E-01 - C 6 XX, SHELL 36, AO 133 0.9424E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8563E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7703E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7533E-01 - C 4 S, SHELL 21, AO 75 0.7533E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7239E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7198E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6642E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2326E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2212E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1524E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1295E-01 - C 5 Y, SHELL 28, AO 104 0.1295E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1194E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1109E-01 - C 4 Y, SHELL 22, AO 81 0.1109E-01 - C 2 Y, SHELL 10, AO 35 0.8391E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8040E-02 - H 15 S, SHELL 73, AO 206 0.7707E-02 - H 10 S, SHELL 51, AO 159 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7644E-02 - H 17 S, SHELL 81, AO 218 0.7116E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6530E-02 - H 8 S, SHELL 43, AO 147 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2908E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2214E-02 - C 6 S, SHELL 34, AO 125 0.2122E-02 - C 5 S, SHELL 28, AO 102 0.2122E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1575E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6986E-03 - C 5 Z, SHELL 29, AO 109 0.6985E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4434E-04 - C 6 S, SHELL 35, AO 129 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3529E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 5 S, SHELL 29, AO 106 0.3317E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332558911 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 5685.1 SECONDS ( 94.8 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 5523.0 SECONDS ( 92.0 MIN) CPU UTILIZATION: STEP = 98.43%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308988596 -273.308988596 0.002306284 0.000118916 0.000000000 1.000000000 2 1 0 -273.308989764 -0.000001168 0.000498101 0.000034271 0.000000000 1.000000000 3 2 0 -273.308989876 -0.000000112 0.000111186 0.000007561 0.000000000 1.000000000 4 3 0 -273.308989879 -0.000000003 0.000039400 0.000001970 0.000000000 1.000000000 5 4 0 -273.308989880 0.000000000 0.000006545 0.000000474 0.000000000 1.000000000 6 5 0 -273.308989880 0.000000000 0.000002158 0.000000110 0.000000000 1.000000000 7 6 0 -273.308989880 0.000000000 0.000000511 0.000000030 0.000000000 1.000000000 8 7 0 -273.308989880 0.000000000 0.000000176 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.12 SECONDS ( 1.76 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089898796 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.20 , TOTAL = 5699.2 SECONDS ( 95.0 MIN) WALL CLOCK TIME: STEP = 14.16 , TOTAL = 5537.1 SECONDS ( 92.3 MIN) CPU UTILIZATION: STEP = 100.24%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49017861 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089898796 E(1)= 0.0 E(2)= -1.0706713554 E(MP2)= -274.3796612351 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.22 , TOTAL = 5725.5 SECONDS ( 95.4 MIN) WALL CLOCK TIME: STEP = 25.97 , TOTAL = 5563.1 SECONDS ( 92.7 MIN) CPU UTILIZATION: STEP = 100.99%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.01 , TOTAL = 5745.5 SECONDS ( 95.8 MIN) WALL CLOCK TIME: STEP = 18.26 , TOTAL = 5581.3 SECONDS ( 93.0 MIN) CPU UTILIZATION: STEP = 109.61%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5745.6 SECONDS ( 95.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 5581.5 SECONDS ( 93.0 MIN) CPU UTILIZATION: STEP = 99.23%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 5766.2 SECONDS ( 96.1 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 5601.7 SECONDS ( 93.4 MIN) CPU UTILIZATION: STEP = 101.85%, TOTAL = 102.94% $VIB IVIB= 1 IATOM= 17 ICOORD= 3 E= -274.3796612351 -2.859104928E-04 3.741155690E-05-4.284617331E-05 1.047000786E-04 5.949679893E-05 -1.224377118E-05-1.600623004E-04-2.560301428E-05 7.615335712E-05 1.175429291E-04 -4.089521448E-05-1.081913173E-05-3.005629683E-04-3.870181835E-05-3.678599929E-05 1.822995842E-04-8.113028862E-06-5.532955433E-04 1.288950737E-05-8.599238753E-06 -1.814463862E-05-6.005704263E-06-5.602617932E-05 4.402575052E-05 2.421296235E-06 -1.600485317E-05-1.337837330E-05-6.999656575E-06-1.154386713E-05 3.071699941E-05 9.070198628E-05 7.018815170E-06-9.506388689E-05 3.046208884E-06 9.618174941E-06 -3.924613722E-05 3.512217222E-07 1.588962954E-05-1.563010611E-05-9.975837949E-06 1.012569848E-05 2.777307065E-05 1.381120546E-05 8.805710093E-06-2.003358506E-05 -5.361916628E-06 5.774532087E-05 4.529626159E-05-3.283149672E-05 9.129024636E-08 5.830727374E-04 3.138468493E-04-8.149059883E-07-1.782326731E-06-1.463862005E-05 -1.490337519E-06 1.344850001E-05-1.686322447E-05 9.452486539E-07 2.000503180E-05 -2.398648760E-06 6.442149674E-07 1.877796295E-05 -8.090198865E-02 8.709721157E-06 8.630620047E-02 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.026341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5766.2 SECONDS ( 96.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5601.7 SECONDS ( 93.4 MIN) CPU UTILIZATION: STEP = 90.91%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62500E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6318 - H 17 Y, SHELL 82, AO 220 0.6159 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5484 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4825 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 6 XY, SHELL 36, AO 136 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4187 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4121 - C 6 Z, SHELL 32, AO 120 0.4118 - C 6 XZ, SHELL 36, AO 137 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3704 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3530 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3113 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3076 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1521 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9789E-01 - C 6 ZZ, SHELL 36, AO 135 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8645E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7690E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6599E-01 - C 6 X, SHELL 33, AO 122 0.6597E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2315E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1657E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1524E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1296E-01 - C 5 Y, SHELL 28, AO 104 0.1296E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1177E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8398E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7642E-02 - H 17 S, SHELL 81, AO 218 0.7117E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3814E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2918E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2213E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1575E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4442E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332578428 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.87 , TOTAL = 5776.1 SECONDS ( 96.3 MIN) WALL CLOCK TIME: STEP = 10.12 , TOTAL = 5611.8 SECONDS ( 93.5 MIN) CPU UTILIZATION: STEP = 97.56%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308997544 -273.308997544 0.003602845 0.000097582 0.000000000 1.000000000 2 1 0 -273.308999046 -0.000001502 0.001077953 0.000028708 0.000000000 1.000000000 3 2 0 -273.308999188 -0.000000142 0.000172793 0.000009787 0.000000000 1.000000000 4 3 0 -273.308999194 -0.000000006 0.000125618 0.000002559 0.000000000 1.000000000 5 4 0 -273.308999195 -0.000000001 0.000012861 0.000000385 0.000000000 1.000000000 6 5 0 -273.308999195 0.000000000 0.000003043 0.000000097 0.000000000 1.000000000 7 6 0 -273.308999195 0.000000000 0.000002529 0.000000046 0.000000000 1.000000000 8 7 0 -273.308999195 0.000000000 0.000000140 0.000000010 0.000000000 1.000000000 9 8 0 -273.308999195 0.000000000 0.000000144 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.58 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089991950 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.65 , TOTAL = 5792.8 SECONDS ( 96.5 MIN) WALL CLOCK TIME: STEP = 17.20 , TOTAL = 5629.0 SECONDS ( 93.8 MIN) CPU UTILIZATION: STEP = 96.78%, TOTAL = 102.91% Smallest alpha-alpha delta epsilon is: 0.49018908 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089991950 E(1)= 0.0 E(2)= -1.0706616489 E(MP2)= -274.3796608439 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.46 , TOTAL = 5819.2 SECONDS ( 97.0 MIN) WALL CLOCK TIME: STEP = 25.20 , TOTAL = 5654.2 SECONDS ( 94.2 MIN) CPU UTILIZATION: STEP = 105.01%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.81 , TOTAL = 5840.0 SECONDS ( 97.3 MIN) WALL CLOCK TIME: STEP = 18.16 , TOTAL = 5672.4 SECONDS ( 94.5 MIN) CPU UTILIZATION: STEP = 114.58%, TOTAL = 102.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5840.2 SECONDS ( 97.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 5672.5 SECONDS ( 94.5 MIN) CPU UTILIZATION: STEP = 99.62%, TOTAL = 102.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.51 , TOTAL = 5860.7 SECONDS ( 97.7 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 5692.7 SECONDS ( 94.9 MIN) CPU UTILIZATION: STEP = 101.73%, TOTAL = 102.95% $VIB IVIB= 1 IATOM= 18 ICOORD= 1 E= -274.3796608439 -1.018063652E-04 4.690466003E-05-1.629746405E-04 1.108274234E-04 2.872675553E-05 -2.547813913E-05-1.643905538E-04-2.240349170E-05 8.061331332E-05 1.292561085E-04 -1.860816391E-05-2.694648837E-05-1.193159231E-04-4.785237140E-05-1.628237895E-04 -5.932808231E-04-4.338519427E-06 7.055413613E-04 7.517857435E-06-8.371869877E-06 -1.542989842E-05 1.275564019E-05-2.309192339E-05 5.121113371E-05 2.248572514E-06 -1.346665622E-05-1.689465955E-05-5.314519041E-06-1.446750913E-05 2.421071268E-05 9.152476982E-05 8.294265168E-06-9.250821800E-05 0.000000000E+00 9.567006206E-06 -4.020014182E-05 3.421449266E-07 1.405610581E-05-1.867318138E-05-8.164405938E-06 1.173822435E-05 2.079608509E-05 8.397917629E-06 8.621530281E-06-1.733698507E-05 1.321718508E-05 2.518257245E-05 5.318440536E-05-9.386070647E-05 1.954401541E-07 3.972407361E-04 7.442367573E-04-8.626695734E-07-8.061163560E-04-1.477252886E-05 -9.768763397E-07 1.345233473E-05-1.686276233E-05 5.442071389E-07 2.007359134E-05 -2.555906111E-06 6.092848047E-07 1.905882236E-05 -8.048914301E-02 9.276634723E-06 8.665897897E-02 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 0.009985 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 5860.7 SECONDS ( 97.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5692.7 SECONDS ( 94.9 MIN) CPU UTILIZATION: STEP = 134.57%, TOTAL = 102.95% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62499E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3704 - H 15 Z, SHELL 74, AO 209 0.3702 - H 7 Z, SHELL 40, AO 144 0.3612 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2171E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1608E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6993E-03 - C 5 Z, SHELL 29, AO 109 0.6984E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 4 Z, SHELL 23, AO 86 0.5374E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3315E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332749141 66579 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 5870.3 SECONDS ( 97.8 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 5702.5 SECONDS ( 95.0 MIN) CPU UTILIZATION: STEP = 98.89%, TOTAL = 102.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308977844 -273.308977844 0.004911070 0.000112811 0.000000000 1.000000000 2 1 0 -273.308979016 -0.000001172 0.001308646 0.000040557 0.000000000 1.000000000 3 2 0 -273.308979126 -0.000000110 0.000174513 0.000007537 0.000000000 1.000000000 4 3 0 -273.308979129 -0.000000003 0.000101294 0.000001976 0.000000000 1.000000000 5 4 0 -273.308979129 0.000000000 0.000004086 0.000000495 0.000000000 1.000000000 6 5 0 -273.308979129 0.000000000 0.000006641 0.000000175 0.000000000 1.000000000 7 6 0 -273.308979129 0.000000000 0.000001644 0.000000042 0.000000000 1.000000000 8 7 0 -273.308979129 0.000000000 0.000000160 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.66 SECONDS ( 1.83 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089791293 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.73 , TOTAL = 5885.1 SECONDS ( 98.1 MIN) WALL CLOCK TIME: STEP = 15.78 , TOTAL = 5718.3 SECONDS ( 95.3 MIN) CPU UTILIZATION: STEP = 93.33%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49019154 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089791293 E(1)= 0.0 E(2)= -1.0706827652 E(MP2)= -274.3796618945 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.16 , TOTAL = 5911.2 SECONDS ( 98.5 MIN) WALL CLOCK TIME: STEP = 25.17 , TOTAL = 5743.4 SECONDS ( 95.7 MIN) CPU UTILIZATION: STEP = 103.93%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.39 , TOTAL = 5930.6 SECONDS ( 98.8 MIN) WALL CLOCK TIME: STEP = 18.05 , TOTAL = 5761.5 SECONDS ( 96.0 MIN) CPU UTILIZATION: STEP = 107.43%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 5930.8 SECONDS ( 98.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 5761.6 SECONDS ( 96.0 MIN) CPU UTILIZATION: STEP = 98.47%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.51 , TOTAL = 5951.3 SECONDS ( 99.2 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 5781.8 SECONDS ( 96.4 MIN) CPU UTILIZATION: STEP = 101.63%, TOTAL = 102.93% $VIB IVIB= 1 IATOM= 18 ICOORD= 2 E= -274.3796618945 -4.044957462E-05 4.806217828E-05-3.143590085E-04 9.168285051E-05-8.004475139E-07 -3.766384639E-05-1.677763368E-04-3.107688522E-05 7.485110620E-05 1.650255320E-04 -9.265628508E-05-7.296974375E-06-2.394381986E-04-4.496540033E-05 2.548812489E-04 1.330584232E-04-4.694663172E-04-6.208747991E-05 1.486500040E-05-5.434448336E-06 -1.594575547E-05 8.801300903E-06-1.996322810E-05 5.808723335E-05-2.374966538E-06 -1.369026047E-05-9.196504757E-06-7.696143730E-06-1.307044280E-05 9.341045249E-06 9.231399837E-05 9.898427471E-06-9.281514519E-05 4.793991637E-07 1.086915627E-05 -4.019729225E-05-2.980716011E-06 1.328774519E-05-1.834440305E-05-1.453350476E-05 1.093198325E-05 4.637787268E-05 2.395032658E-07 2.222939808E-05-2.841951453E-05 9.085593153E-06 4.222107812E-05 4.692718081E-05-5.187754583E-07-8.949573478E-06 7.922165806E-05-5.380502024E-06 5.408823645E-04 4.058866619E-06-1.471690970E-05 -3.602310737E-07 1.187370949E-05-1.696964737E-05 1.681521651E-06 2.158603283E-05 -2.716325016E-06 3.696672927E-07 1.911996853E-05 -8.167178124E-02 3.940770786E-04 8.499273672E-02 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.553644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 5951.3 SECONDS ( 99.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5781.8 SECONDS ( 96.4 MIN) CPU UTILIZATION: STEP = 89.94%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62500E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6210 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5499 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4872 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4332 - C 6 XY, SHELL 36, AO 136 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4188 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4139 - C 6 XZ, SHELL 36, AO 137 0.4124 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3536 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3126 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1563 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9934E-01 - C 6 ZZ, SHELL 36, AO 135 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9428E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8563E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7711E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7198E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6765E-01 - C 6 Z, SHELL 33, AO 124 0.6612E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2370E-01 - H 18 S, SHELL 84, AO 223 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1649E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1524E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1295E-01 - C 5 Y, SHELL 28, AO 104 0.1295E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1185E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1114E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8468E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7632E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3814E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2216E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1574E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.6990E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 4 Z, SHELL 23, AO 86 0.5377E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4433E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332549059 66537 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.70 , TOTAL = 5961.0 SECONDS ( 99.4 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 5791.6 SECONDS ( 96.5 MIN) CPU UTILIZATION: STEP = 99.71%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308902883 -273.308902883 0.002073750 0.000343903 0.000000000 1.000000000 2 1 0 -273.308907413 -0.000004530 0.000679387 0.000058240 0.000000000 1.000000000 3 2 0 -273.308907840 -0.000000427 0.000163756 0.000033285 0.000000000 1.000000000 4 3 0 -273.308907880 -0.000000040 0.000075329 0.000005210 0.000000000 1.000000000 5 4 0 -273.308907883 -0.000000002 0.000020322 0.000001235 0.000000000 1.000000000 6 5 0 -273.308907883 0.000000000 0.000004658 0.000000383 0.000000000 1.000000000 7 6 0 -273.308907883 0.000000000 0.000001092 0.000000068 0.000000000 1.000000000 8 7 0 -273.308907883 0.000000000 0.000000317 0.000000033 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.77 SECONDS ( 1.85 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089078826 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.84 , TOTAL = 5975.9 SECONDS ( 99.6 MIN) WALL CLOCK TIME: STEP = 15.57 , TOTAL = 5807.1 SECONDS ( 96.8 MIN) CPU UTILIZATION: STEP = 95.27%, TOTAL = 102.91% Smallest alpha-alpha delta epsilon is: 0.49023569 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089078826 E(1)= 0.0 E(2)= -1.0707411309 E(MP2)= -274.3796490135 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.36 , TOTAL = 6002.2 SECONDS ( 100.0 MIN) WALL CLOCK TIME: STEP = 25.44 , TOTAL = 5832.6 SECONDS ( 97.2 MIN) CPU UTILIZATION: STEP = 103.63%, TOTAL = 102.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.34 , TOTAL = 6023.6 SECONDS ( 100.4 MIN) WALL CLOCK TIME: STEP = 20.08 , TOTAL = 5852.7 SECONDS ( 97.5 MIN) CPU UTILIZATION: STEP = 106.29%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6023.7 SECONDS ( 100.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 5852.8 SECONDS ( 97.5 MIN) CPU UTILIZATION: STEP = 98.82%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.98 , TOTAL = 6044.7 SECONDS ( 100.7 MIN) WALL CLOCK TIME: STEP = 20.68 , TOTAL = 5873.5 SECONDS ( 97.9 MIN) CPU UTILIZATION: STEP = 101.46%, TOTAL = 102.91% $VIB IVIB= 1 IATOM= 18 ICOORD= 3 E= -274.3796490135 -7.853923709E-05 6.247385290E-05-1.663830840E-04 9.843022195E-05 1.698085128E-05 -2.682535489E-05-1.667254766E-04-2.408123858E-05 8.140432145E-05 1.138702575E-04 -5.718387290E-06-1.350097610E-05-9.766768969E-05-5.469480916E-05-1.619594793E-04 8.683932538E-04-8.165490846E-06-2.891477642E-03 9.178491678E-06-1.483850135E-05 -1.666444009E-05 4.793883697E-06-2.612076527E-05 5.487468373E-05-1.981995965E-06 -1.285229723E-05-1.005399834E-05-7.431389503E-06-1.268556028E-05 1.978765770E-05 9.251988811E-05 5.016261937E-06-9.575652395E-05-4.502375176E-07 9.638532849E-06 -4.087390137E-05-3.419140791E-06 1.337364630E-05-1.185276197E-05-1.015288784E-05 8.940802053E-06 1.570089493E-05 1.016737181E-05 1.531812524E-05-1.786470275E-05 5.626415138E-06 2.803905293E-05 5.629985896E-05-9.741534565E-06 7.444449230E-08 7.789573681E-05-7.927902159E-04-8.223089934E-07 3.094184148E-03-1.468714981E-05 -7.082366172E-07 1.353042534E-05-1.686673905E-05 2.204934081E-07 2.017253726E-05 -2.526089257E-06 6.115330969E-07 1.936259927E-05 -8.094850355E-02 1.007521974E-05 7.989520894E-02 ATOM 19 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.547006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6044.7 SECONDS ( 100.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5873.5 SECONDS ( 97.9 MIN) CPU UTILIZATION: STEP = 90.03%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62517E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6107 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5920 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5747 - H 13 Z, SHELL 66, AO 197 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4435 - H 19 X, SHELL 90, AO 231 0.4430 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4235 - C 11 Y, SHELL 54, AO 166 0.4235 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4075 - C 11 XZ, SHELL 58, AO 184 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3599 - H 20 Z, SHELL 94, AO 239 0.3576 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3528 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3182 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2563 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2009 - H 20 Y, SHELL 94, AO 238 0.1990 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1484 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1109 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9148E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7461E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6309E-01 - C 11 X, SHELL 55, AO 169 0.6120E-01 - C 11 Y, SHELL 55, AO 170 0.3542E-01 - C 11 X, SHELL 56, AO 173 0.3130E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 20 S, SHELL 92, AO 235 0.2804E-01 - H 19 S, SHELL 88, AO 229 0.2685E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1535E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1293E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.7710E-02 - H 10 S, SHELL 51, AO 159 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7117E-02 - C 3 Z, SHELL 16, AO 59 0.6977E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3808E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 5 X, SHELL 29, AO 107 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2560E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1517E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1225E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9439E-03 - C 11 Z, SHELL 57, AO 179 0.9202E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 1 Z, SHELL 5, AO 17 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.5858E-03 - C 3 Y, SHELL 17, AO 62 0.5382E-03 - C 4 Z, SHELL 23, AO 86 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3532E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332582467 66545 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.73 , TOTAL = 6054.4 SECONDS ( 100.9 MIN) WALL CLOCK TIME: STEP = 9.79 , TOTAL = 5883.3 SECONDS ( 98.1 MIN) CPU UTILIZATION: STEP = 99.48%, TOTAL = 102.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308997910 -273.308997910 0.001294153 0.000158262 0.000000000 1.000000000 2 1 0 -273.308999556 -0.000001646 0.000571984 0.000030913 0.000000000 1.000000000 3 2 0 -273.308999708 -0.000000152 0.000092461 0.000011780 0.000000000 1.000000000 4 3 0 -273.308999715 -0.000000008 0.000025533 0.000003347 0.000000000 1.000000000 5 4 0 -273.308999716 -0.000000001 0.000015651 0.000000457 0.000000000 1.000000000 6 5 0 -273.308999716 0.000000000 0.000006243 0.000000209 0.000000000 1.000000000 7 6 0 -273.308999716 0.000000000 0.000001184 0.000000028 0.000000000 1.000000000 8 7 0 -273.308999716 0.000000000 0.000000510 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.46 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089997162 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.55 , TOTAL = 6069.0 SECONDS ( 101.2 MIN) WALL CLOCK TIME: STEP = 14.88 , TOTAL = 5898.2 SECONDS ( 98.3 MIN) CPU UTILIZATION: STEP = 97.81%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49021954 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089997162 E(1)= 0.0 E(2)= -1.0706607594 E(MP2)= -274.3796604756 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.96 , TOTAL = 6095.0 SECONDS ( 101.6 MIN) WALL CLOCK TIME: STEP = 25.39 , TOTAL = 5923.6 SECONDS ( 98.7 MIN) CPU UTILIZATION: STEP = 102.24%, TOTAL = 102.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.75 , TOTAL = 6114.7 SECONDS ( 101.9 MIN) WALL CLOCK TIME: STEP = 18.87 , TOTAL = 5942.5 SECONDS ( 99.0 MIN) CPU UTILIZATION: STEP = 104.66%, TOTAL = 102.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6114.8 SECONDS ( 101.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 5942.6 SECONDS ( 99.0 MIN) CPU UTILIZATION: STEP = 99.36%, TOTAL = 102.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 6135.4 SECONDS ( 102.3 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 5962.8 SECONDS ( 99.4 MIN) CPU UTILIZATION: STEP = 101.86%, TOTAL = 102.90% $VIB IVIB= 1 IATOM= 19 ICOORD= 1 E= -274.3796604756 -1.227691738E-04 4.279885089E-05-2.819707327E-05 1.172105670E-04 5.431480844E-05 -6.044980787E-06-1.383136779E-04-1.120966238E-04 1.293075841E-04 1.316480909E-04 -3.897305635E-05-2.764539890E-05-1.476135572E-04-5.053359789E-05-2.943688700E-05 1.314853061E-04-5.806797587E-06-5.333101832E-05 6.412466693E-06-1.384349397E-05 -1.943965825E-05 8.636665805E-06-3.047986662E-05 5.046939561E-05 3.104704954E-06 -1.632606409E-05-9.805753226E-06-1.107353740E-05-1.010095523E-05 2.952404420E-05 -7.243025197E-04 7.867873492E-04-5.406474734E-04 3.772778107E-06 5.242444959E-06 -4.564699256E-05-4.159921485E-06 1.534270603E-05-1.476418920E-05-1.064166021E-05 1.037041990E-05 2.370451991E-05 7.847586418E-06 1.397237798E-05-2.388991745E-05 8.947073745E-06 3.217430045E-05 5.379361684E-05-4.830529747E-07 1.509719682E-07 7.938713172E-05-3.629649330E-06-8.590824010E-07-7.939324074E-07 8.290182892E-04 -8.545457966E-04 4.837208803E-04 2.050861135E-05-1.050769031E-04 8.507371562E-05 -1.056053903E-04 2.774880091E-04-1.353376152E-04 -8.080514917E-02 1.688690755E-03 8.409512874E-02 ATOM 19 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.686994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6135.5 SECONDS ( 102.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5962.8 SECONDS ( 99.4 MIN) CPU UTILIZATION: STEP = 90.04%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62487E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6110 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4482 - H 19 X, SHELL 90, AO 231 0.4430 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4236 - C 11 Y, SHELL 54, AO 166 0.4235 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4089 - C 11 XZ, SHELL 58, AO 184 0.4082 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3655 - H 19 Z, SHELL 90, AO 233 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3601 - H 20 Z, SHELL 94, AO 239 0.3540 - C 11 XY, SHELL 58, AO 183 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3197 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2597 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2036 - H 19 Y, SHELL 90, AO 232 0.2010 - H 20 Y, SHELL 94, AO 238 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1259 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1115 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9174E-01 - C 11 S, SHELL 55, AO 168 0.8645E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7526E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6325E-01 - C 11 X, SHELL 55, AO 169 0.6214E-01 - C 11 Y, SHELL 55, AO 170 0.3538E-01 - C 11 X, SHELL 56, AO 173 0.3152E-01 - C 11 Y, SHELL 56, AO 174 0.2871E-01 - H 19 S, SHELL 88, AO 229 0.2827E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1931E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1131E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7118E-02 - C 3 Z, SHELL 16, AO 59 0.6968E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3821E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 5 X, SHELL 29, AO 107 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 5 Z, SHELL 29, AO 109 0.6989E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5383E-03 - C 4 Z, SHELL 23, AO 86 0.5377E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332573365 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.69 , TOTAL = 6145.2 SECONDS ( 102.4 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 5972.6 SECONDS ( 99.5 MIN) CPU UTILIZATION: STEP = 99.39%, TOTAL = 102.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308914935 -273.308914935 0.000582874 0.000370718 0.000000000 1.000000000 2 1 0 -273.308918483 -0.000003549 0.000259018 0.000060017 0.000000000 1.000000000 3 2 0 -273.308918802 -0.000000319 0.000161673 0.000032752 0.000000000 1.000000000 4 3 0 -273.308918827 -0.000000025 0.000051770 0.000004861 0.000000000 1.000000000 5 4 0 -273.308918829 -0.000000002 0.000012693 0.000001359 0.000000000 1.000000000 6 5 0 -273.308918829 0.000000000 0.000004853 0.000000357 0.000000000 1.000000000 7 6 0 -273.308918829 0.000000000 0.000000807 0.000000049 0.000000000 1.000000000 8 7 0 -273.308918829 0.000000000 0.000000504 0.000000019 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.04 SECONDS ( 1.88 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089188291 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.13 , TOTAL = 6160.3 SECONDS ( 102.7 MIN) WALL CLOCK TIME: STEP = 14.59 , TOTAL = 5987.2 SECONDS ( 99.8 MIN) CPU UTILIZATION: STEP = 103.71%, TOTAL = 102.89% Smallest alpha-alpha delta epsilon is: 0.49021317 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089188291 E(1)= 0.0 E(2)= -1.0707336432 E(MP2)= -274.3796524723 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.24 , TOTAL = 6186.5 SECONDS ( 103.1 MIN) WALL CLOCK TIME: STEP = 26.09 , TOTAL = 6013.3 SECONDS ( 100.2 MIN) CPU UTILIZATION: STEP = 100.59%, TOTAL = 102.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.31 , TOTAL = 6205.8 SECONDS ( 103.4 MIN) WALL CLOCK TIME: STEP = 18.19 , TOTAL = 6031.5 SECONDS ( 100.5 MIN) CPU UTILIZATION: STEP = 106.20%, TOTAL = 102.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6206.0 SECONDS ( 103.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6031.6 SECONDS ( 100.5 MIN) CPU UTILIZATION: STEP = 99.68%, TOTAL = 102.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.50 , TOTAL = 6226.5 SECONDS ( 103.8 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 6051.8 SECONDS ( 100.9 MIN) CPU UTILIZATION: STEP = 101.64%, TOTAL = 102.89% $VIB IVIB= 1 IATOM= 19 ICOORD= 2 E= -274.3796524723 -1.270587802E-04 4.688311116E-05-3.891575914E-05 1.113767604E-04 5.895740063E-05 -1.393697553E-05-1.715541645E-04-2.556318913E-05 5.810444424E-05 1.320825467E-04 -3.321311707E-05-3.132234350E-05-1.469708784E-04-4.497616679E-05-2.884636881E-05 1.309266240E-04-6.382064288E-06-5.223060924E-05 6.667989230E-06-1.310906751E-05 -2.099977453E-05 8.081853513E-06-3.045704224E-05 5.225054269E-05-2.272042106E-06 -1.323987553E-05-1.436549286E-05-9.030907395E-06-8.621727672E-06 2.741256516E-05 8.556627296E-04-2.233037947E-03 8.949258694E-04-2.963241300E-06 9.458188816E-06 -3.677255586E-05-3.850286731E-06 1.355011316E-05-1.315372740E-05-1.009684640E-05 1.400273923E-05 2.796778252E-05 7.923775288E-06 1.420956311E-05-2.289784595E-05 8.876969696E-06 3.192299199E-05 5.359742549E-05-4.844799976E-07 2.839853384E-07 7.914307786E-05-3.369866348E-06 1.996500404E-08-2.558413934E-07-8.523108024E-04 2.410021155E-03-1.079561767E-03 8.825659825E-05-1.966045635E-04 1.510633099E-04 -1.989355039E-05 5.895548088E-06 8.794042879E-06 -8.021004042E-02-2.181146980E-03 8.829588422E-02 ATOM 19 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.682383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6226.5 SECONDS ( 103.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6051.8 SECONDS ( 100.9 MIN) CPU UTILIZATION: STEP = 90.52%, TOTAL = 102.89% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62469E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6110 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5925 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4428 - H 20 X, SHELL 94, AO 237 0.4401 - H 19 X, SHELL 90, AO 231 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4234 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4071 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4008 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3598 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3499 - C 11 XY, SHELL 58, AO 183 0.3391 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3180 - H 19 S, SHELL 87, AO 228 0.3132 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2576 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2009 - H 20 Y, SHELL 94, AO 238 0.1984 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1107 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9142E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7480E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6294E-01 - C 11 X, SHELL 55, AO 169 0.6108E-01 - C 11 Y, SHELL 55, AO 170 0.3537E-01 - C 11 X, SHELL 56, AO 173 0.3143E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 20 S, SHELL 92, AO 235 0.2800E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1540E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1293E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1117E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.7704E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6970E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6225E-02 - H 12 S, SHELL 61, AO 188 0.3805E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 5 X, SHELL 29, AO 107 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9441E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 5 Z, SHELL 29, AO 109 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.5844E-03 - C 3 Y, SHELL 17, AO 62 0.5381E-03 - C 4 Z, SHELL 23, AO 86 0.5373E-03 - C 2 Z, SHELL 11, AO 40 0.2879E-03 - C 3 Z, SHELL 17, AO 63 0.5731E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332606517 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.69 , TOTAL = 6236.2 SECONDS ( 103.9 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 6061.5 SECONDS ( 101.0 MIN) CPU UTILIZATION: STEP = 99.51%, TOTAL = 102.88% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308994342 -273.308994342 0.000927883 0.000211596 0.000000000 1.000000000 2 1 0 -273.308996320 -0.000001977 0.000438101 0.000036686 0.000000000 1.000000000 3 2 0 -273.308996500 -0.000000180 0.000101407 0.000017345 0.000000000 1.000000000 4 3 0 -273.308996513 -0.000000014 0.000053063 0.000003149 0.000000000 1.000000000 5 4 0 -273.308996514 -0.000000001 0.000010484 0.000000736 0.000000000 1.000000000 6 5 0 -273.308996514 0.000000000 0.000006635 0.000000264 0.000000000 1.000000000 7 6 0 -273.308996514 0.000000000 0.000001735 0.000000043 0.000000000 1.000000000 8 7 0 -273.308996514 0.000000000 0.000000360 0.000000014 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.80 SECONDS ( 1.85 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089965144 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.90 , TOTAL = 6251.1 SECONDS ( 104.2 MIN) WALL CLOCK TIME: STEP = 15.44 , TOTAL = 6077.0 SECONDS ( 101.3 MIN) CPU UTILIZATION: STEP = 96.48%, TOTAL = 102.87% Smallest alpha-alpha delta epsilon is: 0.49020136 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089965144 E(1)= 0.0 E(2)= -1.0706621762 E(MP2)= -274.3796586906 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.43 , TOTAL = 6277.5 SECONDS ( 104.6 MIN) WALL CLOCK TIME: STEP = 25.52 , TOTAL = 6102.5 SECONDS ( 101.7 MIN) CPU UTILIZATION: STEP = 103.57%, TOTAL = 102.87% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.87 , TOTAL = 6297.4 SECONDS ( 105.0 MIN) WALL CLOCK TIME: STEP = 17.61 , TOTAL = 6120.1 SECONDS ( 102.0 MIN) CPU UTILIZATION: STEP = 112.87%, TOTAL = 102.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6297.5 SECONDS ( 105.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6120.2 SECONDS ( 102.0 MIN) CPU UTILIZATION: STEP = 98.94%, TOTAL = 102.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.53 , TOTAL = 6318.1 SECONDS ( 105.3 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 6140.4 SECONDS ( 102.3 MIN) CPU UTILIZATION: STEP = 101.64%, TOTAL = 102.89% $VIB IVIB= 1 IATOM= 19 ICOORD= 3 E= -274.3796586906 -1.398605835E-04 7.074824132E-05-3.572474853E-05 1.494466928E-04 2.854066076E-05 -9.087598414E-05-2.972685749E-04 2.477778195E-04-7.551558541E-05 1.274524168E-04 -2.212521739E-05-5.033995820E-06-1.414196938E-04-5.135404870E-05-2.704467881E-05 1.312725251E-04-2.100340790E-06-5.028390126E-05 8.766783572E-06-1.359099906E-05 -2.958810758E-05 9.183608726E-06-3.030845371E-05 5.217271124E-05-2.016643498E-06 -1.676222320E-05-1.146768177E-05-7.864200676E-06-1.297283089E-05 3.102843057E-05 -3.538201817E-04 1.013983069E-03-1.122468385E-03 2.182936798E-06 8.630034918E-06 -2.738487510E-05-3.422200069E-06 1.287312805E-05-1.378628677E-05-1.098284209E-05 -2.228349620E-07 2.475213055E-05 8.050608020E-06 1.350904448E-05-2.266518121E-05 9.195423310E-06 3.240871627E-05 5.315911976E-05-8.335491103E-07-2.089867004E-07 7.927810882E-05-3.618218412E-06-2.376275056E-06-6.848747749E-07 4.573664852E-04 -1.120080369E-03 1.159029889E-03 4.812058479E-05-1.311043638E-04 9.050300159E-05 1.006862268E-05-2.526377050E-05 2.260089311E-05 -8.189214633E-02 1.375453253E-03 8.429214694E-02 ATOM 20 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.547393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6318.1 SECONDS ( 105.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6140.5 SECONDS ( 102.3 MIN) CPU UTILIZATION: STEP = 90.90%, TOTAL = 102.89% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62517E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6107 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5920 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4434 - H 20 X, SHELL 94, AO 237 0.4432 - H 19 X, SHELL 90, AO 231 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4235 - C 11 Y, SHELL 54, AO 166 0.4235 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4075 - C 11 XZ, SHELL 58, AO 184 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3599 - H 19 Z, SHELL 90, AO 233 0.3576 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3528 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3182 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2563 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 19 Y, SHELL 90, AO 232 0.1991 - H 20 Y, SHELL 94, AO 238 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1484 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1109 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9148E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7461E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6309E-01 - C 11 X, SHELL 55, AO 169 0.6120E-01 - C 11 Y, SHELL 55, AO 170 0.3542E-01 - C 11 X, SHELL 56, AO 173 0.3130E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 19 S, SHELL 88, AO 229 0.2804E-01 - H 20 S, SHELL 92, AO 235 0.2685E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1535E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1293E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7710E-02 - H 14 S, SHELL 69, AO 200 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7117E-02 - C 3 Z, SHELL 16, AO 59 0.6977E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3808E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2560E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1517E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1224E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9439E-03 - C 11 Z, SHELL 57, AO 179 0.9202E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 5 Z, SHELL 29, AO 109 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.5858E-03 - C 3 Y, SHELL 17, AO 62 0.5382E-03 - C 2 Z, SHELL 11, AO 40 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332582276 66545 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.70 , TOTAL = 6327.8 SECONDS ( 105.5 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 6150.2 SECONDS ( 102.5 MIN) CPU UTILIZATION: STEP = 99.64%, TOTAL = 102.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308997936 -273.308997936 0.001087690 0.000158066 0.000000000 1.000000000 2 1 0 -273.308999581 -0.000001645 0.000520819 0.000030927 0.000000000 1.000000000 3 2 0 -273.308999733 -0.000000152 0.000106879 0.000011869 0.000000000 1.000000000 4 3 0 -273.308999741 -0.000000008 0.000026271 0.000003209 0.000000000 1.000000000 5 4 0 -273.308999741 -0.000000001 0.000009322 0.000000456 0.000000000 1.000000000 6 5 0 -273.308999741 0.000000000 0.000004615 0.000000209 0.000000000 1.000000000 7 6 0 -273.308999741 0.000000000 0.000000963 0.000000028 0.000000000 1.000000000 8 7 0 -273.308999741 0.000000000 0.000000524 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.21 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089997414 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.29 , TOTAL = 6343.1 SECONDS ( 105.7 MIN) WALL CLOCK TIME: STEP = 15.13 , TOTAL = 6165.3 SECONDS ( 102.8 MIN) CPU UTILIZATION: STEP = 101.07%, TOTAL = 102.88% Smallest alpha-alpha delta epsilon is: 0.49021939 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089997414 E(1)= 0.0 E(2)= -1.0706607542 E(MP2)= -274.3796604956 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.60 , TOTAL = 6369.7 SECONDS ( 106.2 MIN) WALL CLOCK TIME: STEP = 25.55 , TOTAL = 6190.9 SECONDS ( 103.2 MIN) CPU UTILIZATION: STEP = 104.10%, TOTAL = 102.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.86 , TOTAL = 6390.5 SECONDS ( 106.5 MIN) WALL CLOCK TIME: STEP = 18.52 , TOTAL = 6209.4 SECONDS ( 103.5 MIN) CPU UTILIZATION: STEP = 112.65%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6390.7 SECONDS ( 106.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6209.5 SECONDS ( 103.5 MIN) CPU UTILIZATION: STEP = 98.67%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.55 , TOTAL = 6411.2 SECONDS ( 106.9 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 6229.7 SECONDS ( 103.8 MIN) CPU UTILIZATION: STEP = 101.83%, TOTAL = 102.91% $VIB IVIB= 1 IATOM= 20 ICOORD= 1 E= -274.3796604956 -1.317517602E-04 4.922390608E-05-3.381436321E-05 1.180153993E-04 5.274501256E-05 -2.480322894E-05-1.408664169E-04 7.617551802E-05 1.226123079E-04 1.315241724E-04 -4.629601225E-05-4.325631520E-06-1.381579206E-04-4.490436423E-05-2.291603373E-05 1.323903738E-04-5.778253703E-06-5.270165833E-05 6.920432995E-06-1.390708376E-05 -2.178063856E-05 8.145938188E-06-3.040110320E-05 5.247942620E-05-2.331146734E-06 -1.491102214E-05-1.286043650E-05-7.851954924E-06-1.326658976E-05 2.710901143E-05 -7.244988177E-04-7.751370380E-04-5.401846539E-04 3.790220353E-06 1.394588443E-05 -4.566086105E-05 1.556879971E-06 1.665402109E-05-1.174794015E-05-1.373550248E-05 7.395956654E-06 2.595228673E-05 7.359575878E-06 1.423624763E-05-2.128624417E-05 9.372786434E-06 3.223798214E-05 5.169387340E-05-4.951075707E-07 8.310807545E-08 7.936331195E-05-3.622390499E-06-8.604763948E-07-7.857876866E-07 2.266510664E-05 1.045411486E-04 7.836575580E-05 8.272677355E-04 8.544191177E-04 4.906430866E-04 -1.056976038E-04-2.761959582E-04-1.353515839E-04 -8.080391246E-02-1.667845427E-03 8.409133063E-02 ATOM 20 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.666804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6411.3 SECONDS ( 106.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6229.8 SECONDS ( 103.8 MIN) CPU UTILIZATION: STEP = 90.00%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62512E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6107 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5747 - H 13 Z, SHELL 66, AO 197 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4429 - H 19 X, SHELL 90, AO 231 0.4389 - C 3 XY, SHELL 18, AO 67 0.4378 - H 20 X, SHELL 94, AO 237 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4238 - C 11 Y, SHELL 54, AO 166 0.4232 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4078 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4049 - C 11 XZ, SHELL 58, AO 184 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3599 - H 19 Z, SHELL 90, AO 233 0.3546 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3500 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3175 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2560 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2006 - H 19 Y, SHELL 90, AO 232 0.1981 - H 20 Y, SHELL 94, AO 238 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1256 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1110 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9136E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7431E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6283E-01 - C 11 X, SHELL 55, AO 169 0.6104E-01 - C 11 Y, SHELL 55, AO 170 0.3528E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2823E-01 - H 19 S, SHELL 88, AO 229 0.2779E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1926E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1290E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1112E-01 - H 20 S, SHELL 93, AO 236 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7110E-02 - C 3 Z, SHELL 16, AO 59 0.6978E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3804E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3201E-02 - C 1 X, SHELL 5, AO 15 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.5369E-03 - C 2 Z, SHELL 11, AO 40 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3314E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332591157 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.70 , TOTAL = 6421.0 SECONDS ( 107.0 MIN) WALL CLOCK TIME: STEP = 9.77 , TOTAL = 6239.5 SECONDS ( 104.0 MIN) CPU UTILIZATION: STEP = 99.31%, TOTAL = 102.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309017148 -273.309017148 0.000671494 0.000372725 0.000000000 1.000000000 2 1 0 -273.309020725 -0.000003576 0.000261265 0.000061591 0.000000000 1.000000000 3 2 0 -273.309021043 -0.000000319 0.000176084 0.000033015 0.000000000 1.000000000 4 3 0 -273.309021069 -0.000000025 0.000058408 0.000004704 0.000000000 1.000000000 5 4 0 -273.309021070 -0.000000002 0.000013739 0.000001341 0.000000000 1.000000000 6 5 0 -273.309021070 0.000000000 0.000005084 0.000000348 0.000000000 1.000000000 7 6 0 -273.309021070 0.000000000 0.000000923 0.000000051 0.000000000 1.000000000 8 7 0 -273.309021070 0.000000000 0.000000541 0.000000017 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.76 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090210703 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.87 , TOTAL = 6435.8 SECONDS ( 107.3 MIN) WALL CLOCK TIME: STEP = 15.20 , TOTAL = 6254.7 SECONDS ( 104.2 MIN) CPU UTILIZATION: STEP = 97.82%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49017943 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090210703 E(1)= 0.0 E(2)= -1.0706312285 E(MP2)= -274.3796522988 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.15 , TOTAL = 6462.0 SECONDS ( 107.7 MIN) WALL CLOCK TIME: STEP = 25.36 , TOTAL = 6280.1 SECONDS ( 104.7 MIN) CPU UTILIZATION: STEP = 103.09%, TOTAL = 102.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.61 , TOTAL = 6481.6 SECONDS ( 108.0 MIN) WALL CLOCK TIME: STEP = 18.64 , TOTAL = 6298.7 SECONDS ( 105.0 MIN) CPU UTILIZATION: STEP = 105.22%, TOTAL = 102.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6481.7 SECONDS ( 108.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6298.9 SECONDS ( 105.0 MIN) CPU UTILIZATION: STEP = 99.33%, TOTAL = 102.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.53 , TOTAL = 6502.3 SECONDS ( 108.4 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 6319.0 SECONDS ( 105.3 MIN) CPU UTILIZATION: STEP = 101.73%, TOTAL = 102.90% $VIB IVIB= 1 IATOM= 20 ICOORD= 2 E= -274.3796522988 -1.273133327E-04 5.003750443E-05-3.121964149E-05 1.203715217E-04 6.283473302E-05 -1.486553532E-05-1.645007597E-04-2.391069971E-05 9.159545206E-05 1.436946332E-04 -3.569324722E-05-2.774117383E-05-1.519713930E-04-4.902461583E-05-2.847771317E-05 1.318226636E-04-7.209553298E-06-5.655249952E-05 7.106183909E-06-1.320135297E-05 -2.184940776E-05 8.705367548E-06-3.061839482E-05 5.216741781E-05-6.918321948E-07 -1.408454099E-05-1.344481594E-05-1.208467262E-05-9.982796415E-06 2.766758069E-05 -6.992656132E-04-2.277577969E-03-1.118145627E-03 3.878469271E-06 9.383257789E-06 -4.358789647E-05-3.014532022E-06 1.416047689E-05-1.268723517E-05-1.311756228E-05 1.553708214E-05 2.834941119E-05 8.390873589E-06 1.389691744E-05-2.424954623E-05 9.529680312E-06 3.212159214E-05 5.326587484E-05-5.916153740E-07 1.902021728E-07 7.948129405E-05-3.932748714E-06 3.010760209E-08-1.388164807E-06-1.205312788E-04 -2.008196994E-04-1.182455774E-04 8.483556194E-04 2.457057735E-03 1.149796833E-03 1.516032856E-05 6.873262201E-06 3.013096888E-05 -8.312172594E-02-2.144741823E-03 8.176311371E-02 ATOM 20 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.682367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6502.3 SECONDS ( 108.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6319.1 SECONDS ( 105.3 MIN) CPU UTILIZATION: STEP = 90.60%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62469E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6110 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5925 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4399 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4234 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4071 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4008 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3598 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3499 - C 11 XY, SHELL 58, AO 183 0.3391 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3180 - H 20 S, SHELL 91, AO 234 0.3132 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2576 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 19 Y, SHELL 90, AO 232 0.1985 - H 20 Y, SHELL 94, AO 238 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1107 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9142E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7480E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6294E-01 - C 11 X, SHELL 55, AO 169 0.6108E-01 - C 11 Y, SHELL 55, AO 170 0.3537E-01 - C 11 X, SHELL 56, AO 173 0.3143E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 19 S, SHELL 88, AO 229 0.2800E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1540E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1293E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1117E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6970E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6225E-02 - H 12 S, SHELL 61, AO 188 0.3805E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2555E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9441E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 1 Z, SHELL 5, AO 17 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.5844E-03 - C 3 Y, SHELL 17, AO 62 0.5381E-03 - C 2 Z, SHELL 11, AO 40 0.5374E-03 - C 4 Z, SHELL 23, AO 86 0.2879E-03 - C 3 Z, SHELL 17, AO 63 0.5731E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3529E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332606525 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.55 , TOTAL = 6511.8 SECONDS ( 108.5 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 6328.8 SECONDS ( 105.5 MIN) CPU UTILIZATION: STEP = 97.91%, TOTAL = 102.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308994272 -273.308994272 0.000885210 0.000211250 0.000000000 1.000000000 2 1 0 -273.308996249 -0.000001978 0.000432713 0.000036829 0.000000000 1.000000000 3 2 0 -273.308996430 -0.000000180 0.000113096 0.000017331 0.000000000 1.000000000 4 3 0 -273.308996443 -0.000000014 0.000044381 0.000003166 0.000000000 1.000000000 5 4 0 -273.308996444 -0.000000001 0.000009507 0.000000737 0.000000000 1.000000000 6 5 0 -273.308996444 0.000000000 0.000004708 0.000000265 0.000000000 1.000000000 7 6 0 -273.308996444 0.000000000 0.000001687 0.000000054 0.000000000 1.000000000 8 7 0 -273.308996444 0.000000000 0.000000389 0.000000014 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.46 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089964443 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.54 , TOTAL = 6526.4 SECONDS ( 108.8 MIN) WALL CLOCK TIME: STEP = 14.75 , TOTAL = 6343.6 SECONDS ( 105.7 MIN) CPU UTILIZATION: STEP = 98.58%, TOTAL = 102.88% Smallest alpha-alpha delta epsilon is: 0.49020152 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089964443 E(1)= 0.0 E(2)= -1.0706621800 E(MP2)= -274.3796586243 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.41 , TOTAL = 6552.8 SECONDS ( 109.2 MIN) WALL CLOCK TIME: STEP = 25.59 , TOTAL = 6369.2 SECONDS ( 106.2 MIN) CPU UTILIZATION: STEP = 103.19%, TOTAL = 102.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.36 , TOTAL = 6572.2 SECONDS ( 109.5 MIN) WALL CLOCK TIME: STEP = 19.01 , TOTAL = 6388.2 SECONDS ( 106.5 MIN) CPU UTILIZATION: STEP = 101.86%, TOTAL = 102.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6572.3 SECONDS ( 109.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6388.3 SECONDS ( 106.5 MIN) CPU UTILIZATION: STEP = 98.67%, TOTAL = 102.88% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.53 , TOTAL = 6592.8 SECONDS ( 109.9 MIN) WALL CLOCK TIME: STEP = 20.28 , TOTAL = 6408.6 SECONDS ( 106.8 MIN) CPU UTILIZATION: STEP = 101.22%, TOTAL = 102.87% $VIB IVIB= 1 IATOM= 20 ICOORD= 3 E= -274.3796586243 -1.257160482E-04 5.033926603E-05-2.815095172E-05 1.138186813E-04 3.184255181E-05 -1.263191361E-05-2.961984440E-04-2.903238179E-04-7.108752126E-05 1.644317121E-04 -2.177044233E-05-8.806026646E-05-1.571529806E-04-6.672880436E-05-3.180227988E-05 1.308725380E-04-6.683431433E-06-5.158307609E-05 7.134251576E-06-1.323705213E-05 -2.096486474E-05 8.405009519E-06-3.070410448E-05 5.176660854E-05-2.083288571E-06 -1.225403814E-05-1.219705913E-05-8.229322207E-06-2.827114813E-06 2.850290048E-05 -3.544368886E-04-9.999098985E-04-1.123829851E-03 2.154079818E-06 1.053604141E-05 -2.737008959E-05-3.629031463E-06 1.729374010E-05-1.330464950E-05-1.045967827E-05 1.067680954E-05 2.770104368E-05 9.675946098E-06 1.402668713E-05-3.129377481E-05 9.966373783E-06 3.205758725E-05 5.356203485E-05-8.075730580E-07 3.293111251E-07 7.930508700E-05-3.611913020E-06 6.623249487E-07-6.823834071E-07 5.034638450E-05 1.306390201E-04 8.389156593E-05 4.554319865E-04 1.119477971E-03 1.165643953E-03 1.008820516E-05 2.655739392E-05 2.258548700E-05 -8.189321868E-02-1.357604075E-03 8.429326581E-02 ATOM 21 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.236435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6592.9 SECONDS ( 109.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6408.6 SECONDS ( 106.8 MIN) CPU UTILIZATION: STEP = 89.16%, TOTAL = 102.87% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62500E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6152 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5971 - H 21 Y, SHELL 98, AO 244 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4544 - C 3 XZ, SHELL 18, AO 68 0.4436 - H 19 X, SHELL 90, AO 231 0.4434 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4238 - C 11 Y, SHELL 54, AO 166 0.4235 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4081 - C 11 XZ, SHELL 58, AO 184 0.4081 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3601 - H 20 Z, SHELL 94, AO 239 0.3601 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3524 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3144 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2580 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2009 - H 20 Y, SHELL 94, AO 238 0.2009 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1517 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1113 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1032 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9177E-01 - C 11 S, SHELL 55, AO 168 0.8645E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7487E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6434E-01 - C 11 X, SHELL 55, AO 169 0.6165E-01 - C 11 Y, SHELL 55, AO 170 0.3557E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 19 S, SHELL 88, AO 229 0.2826E-01 - H 20 S, SHELL 92, AO 235 0.2740E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1119E-01 - H 19 S, SHELL 89, AO 230 0.1119E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.7030E-02 - H 21 S, SHELL 97, AO 242 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3825E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9427E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.5374E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5720E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332565849 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 6602.5 SECONDS ( 110.0 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 6418.4 SECONDS ( 107.0 MIN) CPU UTILIZATION: STEP = 98.43%, TOTAL = 102.87% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308901192 -273.308901192 0.001533083 0.000604362 0.000000000 1.000000000 2 1 0 -273.308905951 -0.000004759 0.001056300 0.000070682 0.000000000 1.000000000 3 2 0 -273.308906380 -0.000000429 0.000287128 0.000055472 0.000000000 1.000000000 4 3 0 -273.308906416 -0.000000036 0.000223799 0.000007907 0.000000000 1.000000000 5 4 0 -273.308906418 -0.000000002 0.000028721 0.000002319 0.000000000 1.000000000 6 5 0 -273.308906419 0.000000000 0.000011997 0.000000560 0.000000000 1.000000000 7 6 0 -273.308906419 0.000000000 0.000003532 0.000000078 0.000000000 1.000000000 8 7 0 -273.308906419 0.000000000 0.000001330 0.000000024 0.000000000 1.000000000 9 8 0 -273.308906419 0.000000000 0.000000183 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.93 SECONDS ( 1.77 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089064185 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.01 , TOTAL = 6618.5 SECONDS ( 110.3 MIN) WALL CLOCK TIME: STEP = 16.60 , TOTAL = 6435.0 SECONDS ( 107.2 MIN) CPU UTILIZATION: STEP = 96.43%, TOTAL = 102.85% Smallest alpha-alpha delta epsilon is: 0.49021465 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089064185 E(1)= 0.0 E(2)= -1.0707413244 E(MP2)= -274.3796477429 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.10 , TOTAL = 6644.6 SECONDS ( 110.7 MIN) WALL CLOCK TIME: STEP = 25.47 , TOTAL = 6460.5 SECONDS ( 107.7 MIN) CPU UTILIZATION: STEP = 102.45%, TOTAL = 102.85% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.03 , TOTAL = 6664.6 SECONDS ( 111.1 MIN) WALL CLOCK TIME: STEP = 19.05 , TOTAL = 6479.5 SECONDS ( 108.0 MIN) CPU UTILIZATION: STEP = 105.17%, TOTAL = 102.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6664.7 SECONDS ( 111.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6479.7 SECONDS ( 108.0 MIN) CPU UTILIZATION: STEP = 98.53%, TOTAL = 102.86% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.53 , TOTAL = 6685.3 SECONDS ( 111.4 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 6499.8 SECONDS ( 108.3 MIN) CPU UTILIZATION: STEP = 101.72%, TOTAL = 102.85% $VIB IVIB= 1 IATOM= 21 ICOORD= 1 E= -274.3796477429 -1.256917981E-04 5.080504581E-05-3.108764297E-05 1.263126325E-04 5.043401523E-05 -3.309728628E-05-2.817323104E-04-1.950926254E-05 7.743414620E-05 1.405389603E-04 -4.454660734E-05-2.455130218E-05-1.420587686E-04-4.599481769E-05-3.138415205E-05 1.314480209E-04-6.735039302E-06-5.659217843E-05 7.188333729E-06-1.385039387E-05 -2.050747728E-05 9.180533387E-06-3.001752854E-05 4.917986694E-05 2.597117348E-06 -1.946367554E-05-7.922627744E-06-1.033313636E-05-1.296152591E-05 3.033062735E-05 -2.980960307E-03 6.512575745E-06 6.448245003E-05 1.026523644E-05 9.574015966E-06 -1.612339411E-05 1.095466530E-06 2.011846176E-05-9.227682875E-06-1.320048083E-05 1.045291173E-05 2.682728095E-05 8.020614335E-06 1.402152240E-05-2.209913536E-05 9.871945567E-06 3.177178073E-05 5.073143545E-05-2.880222964E-07 2.434495364E-07 7.969139448E-05-3.503536008E-06-7.373495741E-07-6.200638176E-07-1.170365466E-04 -1.878020575E-05 2.603390504E-05-1.193084186E-04 1.834899464E-05 3.264116347E-05 3.347594464E-03 3.136337917E-07-1.841393284E-04 -8.534393864E-02 1.052011084E-05 8.638200709E-02 ATOM 21 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 0.009747 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6685.3 SECONDS ( 111.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6499.9 SECONDS ( 108.3 MIN) CPU UTILIZATION: STEP = 90.80%, TOTAL = 102.85% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62498E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5749 - H 9 Z, SHELL 48, AO 156 0.5747 - H 13 Z, SHELL 66, AO 197 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4436 - H 20 X, SHELL 94, AO 237 0.4423 - H 19 X, SHELL 90, AO 231 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3602 - H 20 Z, SHELL 94, AO 239 0.3599 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2828E-01 - H 20 S, SHELL 92, AO 235 0.2822E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1195E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - H 20 S, SHELL 93, AO 236 0.1120E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7708E-02 - H 10 S, SHELL 51, AO 159 0.7702E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2559E-02 - C 2 X, SHELL 11, AO 38 0.2555E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1226E-02 - C 4 Y, SHELL 23, AO 85 0.1219E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 1 Z, SHELL 5, AO 17 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5379E-03 - C 4 Z, SHELL 23, AO 86 0.5373E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 1 S, SHELL 5, AO 14 0.3314E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332703770 66570 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.86 , TOTAL = 6695.2 SECONDS ( 111.6 MIN) WALL CLOCK TIME: STEP = 9.92 , TOTAL = 6509.8 SECONDS ( 108.5 MIN) CPU UTILIZATION: STEP = 99.35%, TOTAL = 102.85% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308978008 -273.308978008 0.015528351 0.000211761 0.000000000 1.000000000 2 1 0 -273.308979259 -0.000001251 0.004233710 0.000056996 0.000000000 1.000000000 3 2 0 -273.308979375 -0.000000117 0.000362895 0.000010698 0.000000000 1.000000000 4 3 0 -273.308979378 -0.000000003 0.000263296 0.000002671 0.000000000 1.000000000 5 4 0 -273.308979379 0.000000000 0.000016512 0.000000385 0.000000000 1.000000000 6 5 0 -273.308979379 0.000000000 0.000006087 0.000000131 0.000000000 1.000000000 7 6 0 -273.308979379 0.000000000 0.000000711 0.000000021 0.000000000 1.000000000 8 7 0 -273.308979379 0.000000000 0.000000108 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.40 SECONDS ( 1.80 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089793786 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.45 , TOTAL = 6709.6 SECONDS ( 111.8 MIN) WALL CLOCK TIME: STEP = 14.16 , TOTAL = 6524.0 SECONDS ( 108.7 MIN) CPU UTILIZATION: STEP = 102.03%, TOTAL = 102.85% Smallest alpha-alpha delta epsilon is: 0.49019745 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089793786 E(1)= 0.0 E(2)= -1.0706827027 E(MP2)= -274.3796620813 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.54 , TOTAL = 6736.1 SECONDS ( 112.3 MIN) WALL CLOCK TIME: STEP = 25.99 , TOTAL = 6549.9 SECONDS ( 109.2 MIN) CPU UTILIZATION: STEP = 102.09%, TOTAL = 102.84% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.38 , TOTAL = 6755.5 SECONDS ( 112.6 MIN) WALL CLOCK TIME: STEP = 17.92 , TOTAL = 6567.9 SECONDS ( 109.5 MIN) CPU UTILIZATION: STEP = 108.11%, TOTAL = 102.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6755.7 SECONDS ( 112.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6568.0 SECONDS ( 109.5 MIN) CPU UTILIZATION: STEP = 98.87%, TOTAL = 102.86% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 6776.2 SECONDS ( 112.9 MIN) WALL CLOCK TIME: STEP = 20.23 , TOTAL = 6588.2 SECONDS ( 109.8 MIN) CPU UTILIZATION: STEP = 101.73%, TOTAL = 102.85% $VIB IVIB= 1 IATOM= 21 ICOORD= 2 E= -274.3796620813 -1.308552937E-04 4.788671095E-05-3.247365284E-05 1.092559451E-04 5.021141249E-05 -2.049323929E-05-1.671230095E-04-3.124289838E-05 7.292279161E-05 1.438612680E-04 -3.986638097E-05-2.250783806E-05-1.467107973E-04-4.835952930E-05-2.835904460E-05 1.323285626E-04-3.079881690E-06-5.461882059E-05 6.971890942E-06-1.380798141E-05 -2.139469011E-05 9.391049516E-06-3.052723336E-05 5.154302429E-05-6.335287513E-07 -1.119157633E-05-1.076637979E-05-1.038726629E-05-1.290558402E-05 2.859043892E-05 8.649241221E-05-4.721836182E-04-9.434912242E-05 4.628761526E-07 1.330151757E-05 -4.021279734E-05-4.820691544E-06 1.575974887E-05-1.675214608E-05-1.173574406E-05 1.115204701E-05 2.722214949E-05 8.042433858E-06 1.370255848E-05-2.327488523E-05 8.441796459E-06 3.176336092E-05 5.360165237E-05-5.460397435E-07 1.247937702E-07 7.928624668E-05-3.653908272E-06-1.121135170E-06-8.154794939E-07 2.614999022E-04 4.311409745E-06-1.194528987E-05-2.927759309E-04 6.393696338E-06 4.601373012E-05 2.494073124E-06 4.696785634E-04 1.878335017E-05 -8.168541134E-02 1.305871239E-03 8.502532338E-02 ATOM 21 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.867930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 6776.3 SECONDS ( 112.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6588.3 SECONDS ( 109.8 MIN) CPU UTILIZATION: STEP = 135.11%, TOTAL = 102.85% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62500E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6114 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5933 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4541 - C 3 XZ, SHELL 18, AO 68 0.4434 - H 19 X, SHELL 90, AO 231 0.4432 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4080 - C 11 XZ, SHELL 58, AO 184 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4008 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3601 - H 20 Z, SHELL 94, AO 239 0.3601 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3518 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3131 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2581 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1482 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1018 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9256E-01 - C 3 XX, SHELL 18, AO 64 0.9152E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7484E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6787E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6290E-01 - C 11 X, SHELL 55, AO 169 0.6161E-01 - C 11 Y, SHELL 55, AO 170 0.3544E-01 - C 11 X, SHELL 56, AO 173 0.3154E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 19 S, SHELL 88, AO 229 0.2826E-01 - H 20 S, SHELL 92, AO 235 0.2684E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1290E-01 - C 11 X, SHELL 57, AO 177 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.7704E-02 - H 10 S, SHELL 51, AO 159 0.7703E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7112E-02 - C 3 Z, SHELL 16, AO 59 0.6963E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6219E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2559E-02 - C 2 X, SHELL 11, AO 38 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1510E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9456E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6995E-03 - C 5 Z, SHELL 29, AO 109 0.6994E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5384E-03 - C 4 Z, SHELL 23, AO 86 0.5383E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5737E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3347E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 5 S, SHELL 29, AO 106 0.3317E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332607513 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 6785.9 SECONDS ( 113.1 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 6598.0 SECONDS ( 110.0 MIN) CPU UTILIZATION: STEP = 99.16%, TOTAL = 102.85% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308968111 -273.308968111 0.002475753 0.000162630 0.000000000 1.000000000 2 1 0 -273.308969296 -0.000001185 0.000928662 0.000045066 0.000000000 1.000000000 3 2 0 -273.308969407 -0.000000112 0.000068210 0.000009214 0.000000000 1.000000000 4 3 0 -273.308969411 -0.000000004 0.000053897 0.000002636 0.000000000 1.000000000 5 4 0 -273.308969412 -0.000000001 0.000023230 0.000000452 0.000000000 1.000000000 6 5 0 -273.308969412 0.000000000 0.000007387 0.000000114 0.000000000 1.000000000 7 6 0 -273.308969412 0.000000000 0.000001176 0.000000032 0.000000000 1.000000000 8 7 0 -273.308969412 0.000000000 0.000000255 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.24 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089694118 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.31 , TOTAL = 6800.2 SECONDS ( 113.3 MIN) WALL CLOCK TIME: STEP = 15.44 , TOTAL = 6613.4 SECONDS ( 110.2 MIN) CPU UTILIZATION: STEP = 92.65%, TOTAL = 102.82% Smallest alpha-alpha delta epsilon is: 0.49019655 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089694118 E(1)= 0.0 E(2)= -1.0706922791 E(MP2)= -274.3796616908 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.82 , TOTAL = 6827.0 SECONDS ( 113.8 MIN) WALL CLOCK TIME: STEP = 25.67 , TOTAL = 6639.1 SECONDS ( 110.7 MIN) CPU UTILIZATION: STEP = 104.46%, TOTAL = 102.83% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.84 , TOTAL = 6847.9 SECONDS ( 114.1 MIN) WALL CLOCK TIME: STEP = 18.22 , TOTAL = 6657.3 SECONDS ( 111.0 MIN) CPU UTILIZATION: STEP = 114.36%, TOTAL = 102.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6848.0 SECONDS ( 114.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6657.5 SECONDS ( 111.0 MIN) CPU UTILIZATION: STEP = 99.65%, TOTAL = 102.86% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 6868.6 SECONDS ( 114.5 MIN) WALL CLOCK TIME: STEP = 20.24 , TOTAL = 6677.7 SECONDS ( 111.3 MIN) CPU UTILIZATION: STEP = 101.89%, TOTAL = 102.86% $VIB IVIB= 1 IATOM= 21 ICOORD= 3 E= -274.3796616908 -1.320899506E-04 4.582657385E-05-3.457172125E-05 1.318249896E-04 4.213484933E-05 -1.815005683E-06 1.778639581E-04-1.729184375E-05 3.417659526E-05 1.444084700E-04 -3.008776955E-05-1.031837885E-06-1.455638875E-04-4.783625778E-05-3.470853200E-05 1.308121356E-04-7.568276586E-06-5.842369020E-05 6.053694017E-06-1.352338359E-05 -2.149701316E-05 6.427166601E-06-3.031381027E-05 5.322716690E-05-1.000287970E-05 -1.065572465E-05-1.395276762E-05-1.099196223E-05-1.303987950E-05 2.963221706E-05 2.433698720E-04 6.097948792E-06-5.614520791E-04 1.926879104E-05 9.568137734E-06 -1.034240024E-04-1.138287524E-05 1.125597627E-05-1.562599685E-05-1.366831613E-05 1.000687369E-05 2.606163174E-05 6.871938267E-06 1.388574063E-05-2.315426936E-05 6.986782430E-06 3.204670530E-05 5.482065233E-05-8.424276317E-07 1.787504307E-07 7.898621168E-05-3.715497572E-06-8.033069672E-07-6.128630002E-07-1.689139021E-04 -1.206490581E-05 1.663403167E-05-1.711335802E-04 1.155742726E-05 2.324943678E-05 -2.055825186E-04 6.261762882E-07 5.534818338E-04 -8.278145758E-02 9.183210568E-06 8.586449633E-02 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.416532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 6868.7 SECONDS ( 114.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 6677.8 SECONDS ( 111.3 MIN) CPU UTILIZATION: STEP = 130.41%, TOTAL = 102.86% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61734E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6324 - H 17 Y, SHELL 82, AO 220 0.6174 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5946 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5911 - H 8 Z, SHELL 44, AO 150 0.5753 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5666 - H 9 Y, SHELL 48, AO 155 0.5665 - H 13 Y, SHELL 66, AO 196 0.5632 - H 16 Y, SHELL 78, AO 214 0.5607 - H 8 Y, SHELL 44, AO 149 0.5498 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4327 - C 1 XZ, SHELL 6, AO 22 0.4327 - C 6 XY, SHELL 36, AO 136 0.4325 - C 2 XZ, SHELL 12, AO 45 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4314 - H 10 X, SHELL 52, AO 160 0.4313 - H 7 X, SHELL 40, AO 142 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4191 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4124 - C 6 Z, SHELL 32, AO 120 0.4115 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4097 - C 1 Z, SHELL 2, AO 5 0.4093 - C 6 Y, SHELL 32, AO 119 0.4092 - C 5 Z, SHELL 26, AO 97 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4072 - C 2 Z, SHELL 8, AO 28 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3739 - C 1 XY, SHELL 6, AO 21 0.3728 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3547 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3117 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3054 - H 8 S, SHELL 41, AO 145 0.3030 - H 12 S, SHELL 59, AO 186 0.3008 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2930 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1942 - H 7 Y, SHELL 40, AO 143 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1447 - H 8 X, SHELL 44, AO 148 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1203 - C 6 YY, SHELL 36, AO 134 0.1199 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1178 - C 2 ZZ, SHELL 12, AO 43 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1101 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9845E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9784E-01 - C 6 XX, SHELL 36, AO 133 0.9773E-01 - C 1 XX, SHELL 6, AO 18 0.9465E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8629E-01 - C 1 Z, SHELL 3, AO 9 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8403E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7694E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7606E-01 - C 1 S, SHELL 3, AO 6 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7270E-01 - C 1 Y, SHELL 3, AO 8 0.7236E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6653E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 6 X, SHELL 33, AO 122 0.6593E-01 - C 2 X, SHELL 9, AO 30 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6397E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3535E-01 - C 11 X, SHELL 56, AO 173 0.3152E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2342E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2134E-01 - H 8 S, SHELL 42, AO 146 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1638E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1582E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1529E-01 - C 6 Y, SHELL 34, AO 127 0.1427E-01 - C 4 X, SHELL 22, AO 80 0.1422E-01 - C 2 X, SHELL 10, AO 34 0.1368E-01 - C 1 Z, SHELL 4, AO 13 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1312E-01 - C 1 Y, SHELL 4, AO 12 0.1293E-01 - C 5 Y, SHELL 28, AO 104 0.1290E-01 - C 11 X, SHELL 57, AO 177 0.1200E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1186E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1110E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8367E-02 - H 18 S, SHELL 85, AO 224 0.8041E-02 - H 15 S, SHELL 73, AO 206 0.7988E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7690E-02 - H 10 S, SHELL 51, AO 159 0.7624E-02 - H 17 S, SHELL 81, AO 218 0.7112E-02 - C 3 Z, SHELL 16, AO 59 0.6978E-02 - H 21 S, SHELL 97, AO 242 0.6547E-02 - H 9 S, SHELL 47, AO 153 0.6546E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6456E-02 - H 8 S, SHELL 43, AO 147 0.6223E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3207E-02 - C 5 X, SHELL 29, AO 107 0.3147E-02 - C 1 X, SHELL 5, AO 15 0.2901E-02 - C 6 X, SHELL 35, AO 130 0.2560E-02 - C 4 X, SHELL 23, AO 84 0.2549E-02 - C 2 X, SHELL 11, AO 38 0.2219E-02 - C 6 S, SHELL 34, AO 125 0.2123E-02 - C 1 S, SHELL 4, AO 10 0.2118E-02 - C 5 S, SHELL 28, AO 102 0.2057E-02 - C 2 S, SHELL 10, AO 33 0.2046E-02 - C 4 S, SHELL 22, AO 79 0.1822E-02 - C 3 S, SHELL 16, AO 56 0.1576E-02 - C 6 Z, SHELL 35, AO 132 0.1518E-02 - C 3 X, SHELL 17, AO 61 0.1256E-02 - C 1 Y, SHELL 5, AO 16 0.1251E-02 - C 5 Y, SHELL 29, AO 108 0.1225E-02 - C 2 Y, SHELL 11, AO 39 0.1219E-02 - C 4 Y, SHELL 23, AO 85 0.9431E-03 - C 11 Z, SHELL 57, AO 179 0.9266E-03 - C 6 Y, SHELL 35, AO 131 0.7067E-03 - C 1 Z, SHELL 5, AO 17 0.6997E-03 - C 5 Z, SHELL 29, AO 109 0.5860E-03 - C 3 Y, SHELL 17, AO 62 0.5413E-03 - C 2 Z, SHELL 11, AO 40 0.5379E-03 - C 4 Z, SHELL 23, AO 86 0.2863E-03 - C 3 Z, SHELL 17, AO 63 0.5719E-04 - C 11 S, SHELL 57, AO 176 0.4444E-04 - C 6 S, SHELL 35, AO 129 0.3537E-04 - C 2 S, SHELL 11, AO 37 0.3521E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3308E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332673773 66564 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 6878.4 SECONDS ( 114.6 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 6687.5 SECONDS ( 111.5 MIN) CPU UTILIZATION: STEP = 99.46%, TOTAL = 102.85% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308956848 -273.308956848 0.022866124 0.000341202 0.000000000 1.000000000 2 1 0 -273.308971826 -0.000014978 0.007253446 0.000070846 0.000000000 1.000000000 3 2 0 -273.308973363 -0.000001538 0.002669603 0.000019706 0.000000000 1.000000000 4 3 0 -273.308973431 -0.000000068 0.000308756 0.000008353 0.000000000 1.000000000 5 4 0 -273.308973440 -0.000000008 0.000165294 0.000001501 0.000000000 1.000000000 6 5 0 -273.308973440 0.000000000 0.000029787 0.000000608 0.000000000 1.000000000 7 6 0 -273.308973440 0.000000000 0.000009898 0.000000157 0.000000000 1.000000000 8 7 0 -273.308973440 0.000000000 0.000003674 0.000000026 0.000000000 1.000000000 9 8 0 -273.308973440 0.000000000 0.000000560 0.000000010 0.000000000 1.000000000 10 9 0 -273.308973440 0.000000000 0.000000127 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.66 SECONDS ( 1.77 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.11 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089734402 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.78 , TOTAL = 6896.1 SECONDS ( 114.9 MIN) WALL CLOCK TIME: STEP = 18.09 , TOTAL = 6705.6 SECONDS ( 111.8 MIN) CPU UTILIZATION: STEP = 98.33%, TOTAL = 102.84% Smallest alpha-alpha delta epsilon is: 0.48983990 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089734402 E(1)= 0.0 E(2)= -1.0706604879 E(MP2)= -274.3796339281 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.07 , TOTAL = 6922.2 SECONDS ( 115.4 MIN) WALL CLOCK TIME: STEP = 25.44 , TOTAL = 6731.0 SECONDS ( 112.2 MIN) CPU UTILIZATION: STEP = 102.46%, TOTAL = 102.84% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.79 , TOTAL = 6944.0 SECONDS ( 115.7 MIN) WALL CLOCK TIME: STEP = 19.57 , TOTAL = 6750.6 SECONDS ( 112.5 MIN) CPU UTILIZATION: STEP = 111.36%, TOTAL = 102.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6944.2 SECONDS ( 115.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6750.7 SECONDS ( 112.5 MIN) CPU UTILIZATION: STEP = 99.34%, TOTAL = 102.87% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.45 , TOTAL = 6964.6 SECONDS ( 116.1 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 6770.9 SECONDS ( 112.8 MIN) CPU UTILIZATION: STEP = 101.30%, TOTAL = 102.86% $VIB IVIB= 2 IATOM= 1 ICOORD= 1 E= -274.3796339281 -6.014457259E-03 3.586416187E-04-1.377214468E-04 1.016990930E-03 5.271398259E-05 -3.416354941E-04-2.017559756E-04-5.176722384E-06 1.891251847E-04 1.362136757E-04 -3.354332715E-05-2.554003982E-05-1.945976744E-04-1.429315619E-04-9.157061200E-05 1.093590612E-03 3.424355049E-04 1.314204362E-04 8.726523156E-04-8.123001890E-04 4.147451613E-04 3.095526976E-03 4.186395291E-05-1.331034560E-04 8.836785346E-05 2.818504118E-06-3.564674638E-04-3.822238207E-05-1.891848277E-05 1.606301885E-04 1.073104629E-04-2.011668659E-05-8.090287763E-05-1.702837151E-06 6.601676746E-06 -2.985929279E-05-5.148137809E-06 1.355145373E-05-1.341226959E-05-1.345974836E-05 9.199276095E-06 2.754329511E-05 1.322699325E-05-2.027433040E-05-6.911216859E-06 4.121479770E-06 1.949382204E-05 5.059705063E-05 1.195688594E-04 3.057091333E-04 2.332774125E-04-3.167302177E-05-9.435863630E-05-5.012684129E-05-2.279066161E-05 -5.460872086E-06 2.325515234E-05-1.642951697E-05-1.894584283E-07 1.644461834E-05 -7.332943516E-06 2.413428289E-07 2.021250927E-05 -8.516653775E-02-1.303307264E-04 8.546415634E-02 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.391836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 6964.6 SECONDS ( 116.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6770.9 SECONDS ( 112.8 MIN) CPU UTILIZATION: STEP = 90.35%, TOTAL = 102.86% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62636E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6321 - H 17 Y, SHELL 82, AO 220 0.6174 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5946 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5646 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5497 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4818 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 6 XY, SHELL 36, AO 136 0.4340 - C 1 XZ, SHELL 6, AO 22 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4322 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4314 - H 10 X, SHELL 52, AO 160 0.4278 - H 7 X, SHELL 40, AO 142 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4195 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4189 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4126 - C 6 Z, SHELL 32, AO 120 0.4117 - C 1 Y, SHELL 2, AO 4 0.4112 - C 6 XZ, SHELL 36, AO 137 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4094 - C 6 Y, SHELL 32, AO 119 0.4094 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3748 - C 1 XY, SHELL 6, AO 21 0.3703 - H 15 Z, SHELL 74, AO 209 0.3652 - H 7 Z, SHELL 40, AO 144 0.3612 - H 14 Z, SHELL 70, AO 203 0.3611 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3556 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3106 - H 7 S, SHELL 37, AO 139 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3076 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3064 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2971 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1899 - H 7 Y, SHELL 40, AO 143 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 16 X, SHELL 78, AO 213 0.1476 - H 8 X, SHELL 44, AO 148 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1205 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1095 - C 1 YY, SHELL 6, AO 19 0.1095 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9883E-01 - C 1 XX, SHELL 6, AO 18 0.9847E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9788E-01 - C 6 XX, SHELL 36, AO 133 0.9499E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8538E-01 - C 1 Z, SHELL 3, AO 9 0.8369E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7695E-01 - C 6 S, SHELL 33, AO 121 0.7614E-01 - C 5 S, SHELL 27, AO 98 0.7592E-01 - C 1 S, SHELL 3, AO 6 0.7533E-01 - C 4 S, SHELL 21, AO 75 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7240E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7198E-01 - C 5 Y, SHELL 27, AO 100 0.7174E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6666E-01 - C 6 Z, SHELL 33, AO 124 0.6605E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 2 X, SHELL 9, AO 30 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6518E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2328E-01 - H 18 S, SHELL 84, AO 223 0.2297E-01 - H 7 S, SHELL 38, AO 140 0.2290E-01 - H 14 S, SHELL 68, AO 199 0.2290E-01 - H 10 S, SHELL 50, AO 158 0.2208E-01 - H 17 S, SHELL 80, AO 217 0.2174E-01 - H 16 S, SHELL 76, AO 211 0.2168E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2005E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1653E-01 - C 6 X, SHELL 34, AO 126 0.1616E-01 - C 1 X, SHELL 4, AO 11 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1530E-01 - C 6 Y, SHELL 34, AO 127 0.1431E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1361E-01 - C 1 Z, SHELL 4, AO 13 0.1357E-01 - C 5 Z, SHELL 28, AO 105 0.1296E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 11 X, SHELL 57, AO 177 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1186E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.8415E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7992E-02 - H 7 S, SHELL 39, AO 141 0.7709E-02 - H 14 S, SHELL 69, AO 200 0.7708E-02 - H 10 S, SHELL 51, AO 159 0.7644E-02 - H 17 S, SHELL 81, AO 218 0.7119E-02 - C 3 Z, SHELL 16, AO 59 0.6972E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6535E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3226E-02 - C 1 X, SHELL 5, AO 15 0.3199E-02 - C 5 X, SHELL 29, AO 107 0.2936E-02 - C 6 X, SHELL 35, AO 130 0.2561E-02 - C 4 X, SHELL 23, AO 84 0.2560E-02 - C 2 X, SHELL 11, AO 38 0.2225E-02 - C 6 S, SHELL 34, AO 125 0.2128E-02 - C 1 S, SHELL 4, AO 10 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2054E-02 - C 4 S, SHELL 22, AO 79 0.2053E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1587E-02 - C 6 Z, SHELL 35, AO 132 0.1512E-02 - C 3 X, SHELL 17, AO 61 0.1261E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1224E-02 - C 4 Y, SHELL 23, AO 85 0.1219E-02 - C 2 Y, SHELL 11, AO 39 0.9456E-03 - C 11 Z, SHELL 57, AO 179 0.9221E-03 - C 6 Y, SHELL 35, AO 131 0.7061E-03 - C 1 Z, SHELL 5, AO 17 0.7000E-03 - C 5 Z, SHELL 29, AO 109 0.5845E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5362E-03 - C 2 Z, SHELL 11, AO 40 0.2893E-03 - C 3 Z, SHELL 17, AO 63 0.5741E-04 - C 11 S, SHELL 57, AO 176 0.4484E-04 - C 6 S, SHELL 35, AO 129 0.3537E-04 - C 4 S, SHELL 23, AO 83 0.3536E-04 - C 2 S, SHELL 11, AO 37 0.3351E-04 - C 3 S, SHELL 17, AO 60 0.3341E-04 - C 1 S, SHELL 5, AO 14 0.3313E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332546882 66537 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 6974.2 SECONDS ( 116.2 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 6780.7 SECONDS ( 113.0 MIN) CPU UTILIZATION: STEP = 98.42%, TOTAL = 102.85% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308982965 -273.308982965 0.012063184 0.000387049 0.000000000 1.000000000 2 1 0 -273.308995951 -0.000012986 0.002364886 0.000074292 0.000000000 1.000000000 3 2 0 -273.308997021 -0.000001071 0.000617864 0.000018024 0.000000000 1.000000000 4 3 0 -273.308997067 -0.000000046 0.000179698 0.000007719 0.000000000 1.000000000 5 4 0 -273.308997072 -0.000000005 0.000087350 0.000001730 0.000000000 1.000000000 6 5 0 -273.308997072 0.000000000 0.000012179 0.000000357 0.000000000 1.000000000 7 6 0 -273.308997072 0.000000000 0.000007580 0.000000127 0.000000000 1.000000000 8 7 0 -273.308997072 0.000000000 0.000001876 0.000000025 0.000000000 1.000000000 9 8 0 -273.308997072 0.000000000 0.000000218 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.63 SECONDS ( 1.85 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089970725 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.71 , TOTAL = 6991.0 SECONDS ( 116.5 MIN) WALL CLOCK TIME: STEP = 16.60 , TOTAL = 6797.3 SECONDS ( 113.3 MIN) CPU UTILIZATION: STEP = 100.62%, TOTAL = 102.85% Smallest alpha-alpha delta epsilon is: 0.49019145 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089970725 E(1)= 0.0 E(2)= -1.0706405584 E(MP2)= -274.3796376309 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.21 , TOTAL = 7017.2 SECONDS ( 117.0 MIN) WALL CLOCK TIME: STEP = 25.55 , TOTAL = 6822.9 SECONDS ( 113.7 MIN) CPU UTILIZATION: STEP = 102.59%, TOTAL = 102.85% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.31 , TOTAL = 7038.5 SECONDS ( 117.3 MIN) WALL CLOCK TIME: STEP = 19.48 , TOTAL = 6842.3 SECONDS ( 114.0 MIN) CPU UTILIZATION: STEP = 109.40%, TOTAL = 102.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7038.6 SECONDS ( 117.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6842.5 SECONDS ( 114.0 MIN) CPU UTILIZATION: STEP = 98.51%, TOTAL = 102.87% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.55 , TOTAL = 7059.2 SECONDS ( 117.7 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 6862.7 SECONDS ( 114.4 MIN) CPU UTILIZATION: STEP = 101.61%, TOTAL = 102.86% $VIB IVIB= 2 IATOM= 1 ICOORD= 2 E= -274.3796376309 2.153114003E-04-5.433129496E-03 4.894477761E-04 1.090393032E-04 8.620675345E-04 -3.184272844E-05-8.359535067E-05-3.364650959E-05-2.115959375E-04 1.421605349E-04 -6.329786851E-05-1.594188584E-05-5.191144484E-05 2.706453749E-04 8.354759222E-05 4.660421629E-04 1.574270335E-03 3.695306582E-04-8.182502278E-04 2.234256333E-03 -1.003839204E-03 7.158988226E-05 4.586623576E-04 2.988198329E-05 1.029458297E-06 -8.341119667E-06-3.603391007E-06-9.402561157E-05-2.925679964E-05 3.046221834E-04 7.096544966E-05 6.087747153E-05-1.107925865E-04 6.065174886E-06-2.151242530E-07 -3.798267509E-05-1.925212802E-06 1.477030273E-05-1.357827185E-05-1.306243875E-05 8.554785021E-06 3.031765372E-05-6.681164639E-06 5.086441885E-05-4.990239759E-05 1.725786902E-05 1.404834666E-05 6.499656212E-05 1.268950607E-07 2.099240299E-05 8.738027733E-05 3.102553212E-06-1.985722737E-06-1.198435216E-05-1.162321940E-05 -8.439966884E-07-7.077504702E-06-1.944554819E-05-1.057702624E-06 1.784837575E-05 -2.170464790E-06 1.764679365E-06 2.056787103E-05 -8.151746692E-02-1.929026228E-03 8.486717484E-02 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.214031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 7059.2 SECONDS ( 117.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6862.7 SECONDS ( 114.4 MIN) CPU UTILIZATION: STEP = 135.81%, TOTAL = 102.86% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61000E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6323 - H 17 Y, SHELL 82, AO 220 0.6177 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5946 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5923 - H 8 Z, SHELL 44, AO 150 0.5748 - H 13 Z, SHELL 66, AO 197 0.5743 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5662 - H 9 Y, SHELL 48, AO 155 0.5638 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5494 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4818 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4346 - C 6 XY, SHELL 36, AO 136 0.4345 - H 7 X, SHELL 40, AO 142 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4322 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4313 - H 10 X, SHELL 52, AO 160 0.4312 - C 1 XZ, SHELL 6, AO 22 0.4306 - C 2 XZ, SHELL 12, AO 45 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 2 X, SHELL 8, AO 26 0.4188 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4116 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4108 - C 2 Y, SHELL 8, AO 27 0.4101 - C 6 XZ, SHELL 36, AO 137 0.4094 - C 6 Y, SHELL 32, AO 119 0.4092 - C 5 Z, SHELL 26, AO 97 0.4081 - C 1 Z, SHELL 2, AO 5 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4060 - C 2 Z, SHELL 8, AO 28 0.4008 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3808 - C 2 XY, SHELL 12, AO 44 0.3791 - C 1 XY, SHELL 6, AO 21 0.3755 - C 5 XY, SHELL 30, AO 113 0.3703 - H 15 Z, SHELL 74, AO 209 0.3700 - H 7 Z, SHELL 40, AO 144 0.3612 - H 14 Z, SHELL 70, AO 203 0.3609 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3539 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3132 - H 21 S, SHELL 95, AO 240 0.3120 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3098 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3029 - H 12 S, SHELL 59, AO 186 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2926 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1947 - H 7 Y, SHELL 40, AO 143 0.1929 - H 14 Y, SHELL 70, AO 202 0.1928 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1481 - H 8 X, SHELL 44, AO 148 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1477 - H 9 X, SHELL 48, AO 154 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1204 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1182 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1163 - C 2 ZZ, SHELL 12, AO 43 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 1 YY, SHELL 6, AO 19 0.1103 - C 4 YY, SHELL 24, AO 88 0.1102 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9898E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9844E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9832E-01 - C 2 XX, SHELL 12, AO 41 0.9787E-01 - C 6 XX, SHELL 36, AO 133 0.9478E-01 - C 6 Y, SHELL 33, AO 123 0.9384E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9155E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8440E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8258E-01 - C 2 Z, SHELL 9, AO 32 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7619E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7292E-01 - C 1 Y, SHELL 3, AO 8 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7202E-01 - C 2 Y, SHELL 9, AO 31 0.7198E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6649E-01 - C 6 Z, SHELL 33, AO 124 0.6601E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6583E-01 - C 2 X, SHELL 9, AO 30 0.6558E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2350E-01 - H 7 S, SHELL 38, AO 140 0.2333E-01 - H 15 S, SHELL 72, AO 205 0.2326E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2285E-01 - H 10 S, SHELL 50, AO 158 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2176E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2163E-01 - H 9 S, SHELL 46, AO 152 0.2002E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1651E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1607E-01 - C 1 X, SHELL 4, AO 11 0.1535E-01 - C 11 Y, SHELL 57, AO 178 0.1533E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1417E-01 - C 2 X, SHELL 10, AO 34 0.1356E-01 - C 5 Z, SHELL 28, AO 105 0.1339E-01 - C 1 Z, SHELL 4, AO 13 0.1299E-01 - C 1 Y, SHELL 4, AO 12 0.1295E-01 - C 5 Y, SHELL 28, AO 104 0.1290E-01 - C 11 X, SHELL 57, AO 177 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1188E-01 - C 2 Z, SHELL 10, AO 36 0.1181E-01 - C 6 Z, SHELL 34, AO 128 0.1140E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.8393E-02 - H 18 S, SHELL 85, AO 224 0.8062E-02 - H 7 S, SHELL 39, AO 141 0.8045E-02 - H 15 S, SHELL 73, AO 206 0.7701E-02 - H 14 S, SHELL 69, AO 200 0.7688E-02 - H 10 S, SHELL 51, AO 159 0.7638E-02 - H 17 S, SHELL 81, AO 218 0.7100E-02 - C 3 Z, SHELL 16, AO 59 0.6972E-02 - H 21 S, SHELL 97, AO 242 0.6546E-02 - H 13 S, SHELL 65, AO 194 0.6542E-02 - H 9 S, SHELL 47, AO 153 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6520E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3809E-02 - C 11 S, SHELL 56, AO 172 0.3210E-02 - C 5 X, SHELL 29, AO 107 0.3184E-02 - C 1 X, SHELL 5, AO 15 0.2915E-02 - C 6 X, SHELL 35, AO 130 0.2555E-02 - C 4 X, SHELL 23, AO 84 0.2525E-02 - C 2 X, SHELL 11, AO 38 0.2217E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2112E-02 - C 1 S, SHELL 4, AO 10 0.2049E-02 - C 4 S, SHELL 22, AO 79 0.2036E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1221E-02 - C 4 Y, SHELL 23, AO 85 0.1220E-02 - C 2 Y, SHELL 11, AO 39 0.9416E-03 - C 11 Z, SHELL 57, AO 179 0.9266E-03 - C 6 Y, SHELL 35, AO 131 0.6993E-03 - C 5 Z, SHELL 29, AO 109 0.6883E-03 - C 1 Z, SHELL 5, AO 17 0.5837E-03 - C 3 Y, SHELL 17, AO 62 0.5381E-03 - C 4 Z, SHELL 23, AO 86 0.5307E-03 - C 2 Z, SHELL 11, AO 40 0.2866E-03 - C 3 Z, SHELL 17, AO 63 0.5710E-04 - C 11 S, SHELL 57, AO 176 0.4445E-04 - C 6 S, SHELL 35, AO 129 0.3528E-04 - C 4 S, SHELL 23, AO 83 0.3475E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3319E-04 - C 5 S, SHELL 29, AO 106 0.3278E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332674169 66564 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 7068.8 SECONDS ( 117.8 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 6872.5 SECONDS ( 114.5 MIN) CPU UTILIZATION: STEP = 98.88%, TOTAL = 102.86% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308917945 -273.308917945 0.003451799 0.000439559 0.000000000 1.000000000 2 1 0 -273.308930512 -0.000012567 0.006608594 0.000069781 0.000000000 1.000000000 3 2 0 -273.308931438 -0.000000926 0.001245757 0.000020063 0.000000000 1.000000000 4 3 0 -273.308931484 -0.000000047 0.000456615 0.000005618 0.000000000 1.000000000 5 4 0 -273.308931489 -0.000000004 0.000118469 0.000001483 0.000000000 1.000000000 6 5 0 -273.308931489 0.000000000 0.000008562 0.000000330 0.000000000 1.000000000 7 6 0 -273.308931489 0.000000000 0.000010090 0.000000183 0.000000000 1.000000000 8 7 0 -273.308931489 0.000000000 0.000002634 0.000000025 0.000000000 1.000000000 9 8 0 -273.308931489 0.000000000 0.000000393 0.000000011 0.000000000 1.000000000 10 9 0 -273.308931489 0.000000000 0.000000321 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.67 SECONDS ( 1.77 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089314890 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.74 , TOTAL = 7086.6 SECONDS ( 118.1 MIN) WALL CLOCK TIME: STEP = 18.65 , TOTAL = 6891.1 SECONDS ( 114.9 MIN) CPU UTILIZATION: STEP = 95.11%, TOTAL = 102.84% Smallest alpha-alpha delta epsilon is: 0.48962477 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089314890 E(1)= 0.0 E(2)= -1.0707084270 E(MP2)= -274.3796399160 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.36 , TOTAL = 7112.9 SECONDS ( 118.5 MIN) WALL CLOCK TIME: STEP = 25.55 , TOTAL = 6916.7 SECONDS ( 115.3 MIN) CPU UTILIZATION: STEP = 103.17%, TOTAL = 102.84% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.87 , TOTAL = 7134.8 SECONDS ( 118.9 MIN) WALL CLOCK TIME: STEP = 19.39 , TOTAL = 6936.1 SECONDS ( 115.6 MIN) CPU UTILIZATION: STEP = 112.82%, TOTAL = 102.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7135.0 SECONDS ( 118.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6936.2 SECONDS ( 115.6 MIN) CPU UTILIZATION: STEP = 99.46%, TOTAL = 102.87% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.51 , TOTAL = 7155.5 SECONDS ( 119.3 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 6956.4 SECONDS ( 115.9 MIN) CPU UTILIZATION: STEP = 101.69%, TOTAL = 102.86% $VIB IVIB= 2 IATOM= 1 ICOORD= 3 E= -274.3796399160 -2.218996188E-04 5.352579469E-04-4.909534225E-03-2.096142687E-04 4.112490433E-05 1.900150173E-03-2.005138617E-04-7.255569500E-05 2.728838427E-04 1.292937351E-04 -3.671287916E-05-3.583008477E-05-2.056801748E-04-1.596309845E-04-1.271514298E-04 3.276001463E-04 4.308464694E-04 9.943140875E-04 4.459123122E-04-9.694430635E-04 9.670759127E-04-1.769078496E-04-5.248700641E-05 5.318707852E-04-2.328743590E-06 -1.622249660E-05 3.648352968E-05-6.720627212E-05-3.096134993E-05 1.767331313E-04 9.868181698E-05-1.608440868E-05-9.052938911E-05-5.539457065E-06 2.429673733E-05 -4.970145859E-05-4.168927780E-06 1.470854744E-05-1.264474290E-05-1.241155229E-05 1.716013810E-05 2.897532741E-05 2.064874631E-05-3.062167706E-05-6.952508548E-06 6.231544116E-06 3.287956269E-05 5.204100056E-05-8.726453460E-06 2.916909252E-06 8.662998796E-05 1.251917342E-04 2.818000219E-04 1.302950909E-04-1.965522500E-05 2.480769389E-06 1.703274763E-05-1.577173127E-05 2.071299579E-06 1.752767403E-05 -3.135898874E-06-8.237444464E-07 2.033054681E-05 -8.158211149E-02 4.972078737E-04 8.335248542E-02 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.319695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7155.5 SECONDS ( 119.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 6956.4 SECONDS ( 115.9 MIN) CPU UTILIZATION: STEP = 82.89%, TOTAL = 102.86% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63107E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6173 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6074 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5940 - H 8 Z, SHELL 44, AO 150 0.5929 - H 21 Y, SHELL 98, AO 244 0.5777 - H 9 Z, SHELL 48, AO 156 0.5747 - H 13 Z, SHELL 66, AO 197 0.5687 - H 9 Y, SHELL 48, AO 155 0.5663 - H 13 Y, SHELL 66, AO 196 0.5631 - H 16 Y, SHELL 78, AO 214 0.5629 - H 8 Y, SHELL 44, AO 149 0.5494 - H 17 Z, SHELL 82, AO 221 0.5349 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4544 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4392 - C 3 XY, SHELL 18, AO 67 0.4355 - C 1 XZ, SHELL 6, AO 22 0.4353 - C 2 XZ, SHELL 12, AO 45 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4323 - H 10 X, SHELL 52, AO 160 0.4321 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4199 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4104 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4089 - C 1 Z, SHELL 2, AO 5 0.4080 - C 11 Z, SHELL 54, AO 167 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4069 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4064 - C 2 Z, SHELL 8, AO 28 0.4008 - C 3 Z, SHELL 14, AO 51 0.3829 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3755 - C 1 XY, SHELL 6, AO 21 0.3754 - C 5 XY, SHELL 30, AO 113 0.3703 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3612 - H 14 Z, SHELL 70, AO 203 0.3601 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3589 - H 10 Z, SHELL 52, AO 162 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3378 - C 3 YZ, SHELL 18, AO 69 0.3187 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3096 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 9 S, SHELL 45, AO 151 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2976 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2899 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1912 - H 10 Y, SHELL 52, AO 161 0.1532 - H 18 Z, SHELL 86, AO 227 0.1509 - H 9 X, SHELL 48, AO 154 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1190 - C 1 ZZ, SHELL 6, AO 20 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 3 YY, SHELL 18, AO 65 0.1170 - C 2 ZZ, SHELL 12, AO 43 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1096 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9946E-01 - C 2 XX, SHELL 12, AO 41 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9844E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9344E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8633E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8523E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8304E-01 - C 2 Z, SHELL 9, AO 32 0.7694E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7534E-01 - C 2 S, SHELL 9, AO 29 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7135E-01 - C 2 Y, SHELL 9, AO 31 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6736E-01 - C 2 X, SHELL 9, AO 30 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3527E-01 - C 11 X, SHELL 56, AO 173 0.3152E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2333E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2278E-01 - H 10 S, SHELL 50, AO 158 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2203E-01 - H 9 S, SHELL 46, AO 152 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1931E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1616E-01 - C 1 X, SHELL 4, AO 11 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1527E-01 - C 6 Y, SHELL 34, AO 127 0.1454E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1350E-01 - C 1 Z, SHELL 4, AO 13 0.1293E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1291E-01 - C 1 Y, SHELL 4, AO 12 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1185E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1140E-01 - C 3 Y, SHELL 16, AO 58 0.1125E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1117E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1094E-01 - C 2 Y, SHELL 10, AO 35 0.8384E-02 - H 18 S, SHELL 85, AO 224 0.8073E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7732E-02 - H 10 S, SHELL 51, AO 159 0.7703E-02 - H 14 S, SHELL 69, AO 200 0.7634E-02 - H 17 S, SHELL 81, AO 218 0.7093E-02 - C 3 Z, SHELL 16, AO 59 0.6970E-02 - H 21 S, SHELL 97, AO 242 0.6607E-02 - H 9 S, SHELL 47, AO 153 0.6558E-02 - H 13 S, SHELL 65, AO 194 0.6543E-02 - H 8 S, SHELL 43, AO 147 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6231E-02 - H 12 S, SHELL 61, AO 188 0.3814E-02 - C 11 S, SHELL 56, AO 172 0.3228E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2899E-02 - C 6 X, SHELL 35, AO 130 0.2585E-02 - C 2 X, SHELL 11, AO 38 0.2549E-02 - C 4 X, SHELL 23, AO 84 0.2212E-02 - C 6 S, SHELL 34, AO 125 0.2124E-02 - C 5 S, SHELL 28, AO 102 0.2114E-02 - C 1 S, SHELL 4, AO 10 0.2053E-02 - C 4 S, SHELL 22, AO 79 0.2047E-02 - C 2 S, SHELL 10, AO 33 0.1818E-02 - C 3 S, SHELL 16, AO 56 0.1576E-02 - C 6 Z, SHELL 35, AO 132 0.1518E-02 - C 3 X, SHELL 17, AO 61 0.1252E-02 - C 5 Y, SHELL 29, AO 108 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1212E-02 - C 2 Y, SHELL 11, AO 39 0.9449E-03 - C 11 Z, SHELL 57, AO 179 0.9193E-03 - C 6 Y, SHELL 35, AO 131 0.6982E-03 - C 5 Z, SHELL 29, AO 109 0.6936E-03 - C 1 Z, SHELL 5, AO 17 0.5792E-03 - C 3 Y, SHELL 17, AO 62 0.5374E-03 - C 4 Z, SHELL 23, AO 86 0.5329E-03 - C 2 Z, SHELL 11, AO 40 0.2881E-03 - C 3 Z, SHELL 17, AO 63 0.5734E-04 - C 11 S, SHELL 57, AO 176 0.4435E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 4 S, SHELL 23, AO 83 0.3527E-04 - C 2 S, SHELL 11, AO 37 0.3348E-04 - C 3 S, SHELL 17, AO 60 0.3325E-04 - C 5 S, SHELL 29, AO 106 0.3322E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332646108 66557 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 7165.1 SECONDS ( 119.4 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 6966.2 SECONDS ( 116.1 MIN) CPU UTILIZATION: STEP = 98.88%, TOTAL = 102.86% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308907562 -273.308907562 0.008090908 0.000377342 0.000000000 1.000000000 2 1 0 -273.308922896 -0.000015335 0.014930369 0.000074603 0.000000000 1.000000000 3 2 0 -273.308924501 -0.000001605 0.001706671 0.000022060 0.000000000 1.000000000 4 3 0 -273.308924575 -0.000000073 0.000504408 0.000008003 0.000000000 1.000000000 5 4 0 -273.308924584 -0.000000010 0.000279161 0.000001340 0.000000000 1.000000000 6 5 0 -273.308924585 0.000000000 0.000026627 0.000000657 0.000000000 1.000000000 7 6 0 -273.308924585 0.000000000 0.000014235 0.000000162 0.000000000 1.000000000 8 7 0 -273.308924585 0.000000000 0.000003698 0.000000023 0.000000000 1.000000000 9 8 0 -273.308924585 0.000000000 0.000000263 0.000000009 0.000000000 1.000000000 10 9 0 -273.308924585 0.000000000 0.000000239 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.77 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089245845 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.82 , TOTAL = 7182.9 SECONDS ( 119.7 MIN) WALL CLOCK TIME: STEP = 19.16 , TOTAL = 6985.3 SECONDS ( 116.4 MIN) CPU UTILIZATION: STEP = 92.97%, TOTAL = 102.83% Smallest alpha-alpha delta epsilon is: 0.49062366 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089245845 E(1)= 0.0 E(2)= -1.0707125444 E(MP2)= -274.3796371289 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.93 , TOTAL = 7208.9 SECONDS ( 120.1 MIN) WALL CLOCK TIME: STEP = 25.24 , TOTAL = 7010.6 SECONDS ( 116.8 MIN) CPU UTILIZATION: STEP = 102.71%, TOTAL = 102.83% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.43 , TOTAL = 7230.3 SECONDS ( 120.5 MIN) WALL CLOCK TIME: STEP = 19.28 , TOTAL = 7029.8 SECONDS ( 117.2 MIN) CPU UTILIZATION: STEP = 111.19%, TOTAL = 102.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7230.4 SECONDS ( 120.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7030.0 SECONDS ( 117.2 MIN) CPU UTILIZATION: STEP = 99.35%, TOTAL = 102.85% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 7251.0 SECONDS ( 120.9 MIN) WALL CLOCK TIME: STEP = 20.30 , TOTAL = 7050.3 SECONDS ( 117.5 MIN) CPU UTILIZATION: STEP = 101.42%, TOTAL = 102.85% $VIB IVIB= 2 IATOM= 2 ICOORD= 1 E= -274.3796371289 7.618637470E-04 3.290525204E-05-3.514924946E-04-5.584841177E-03-2.877068259E-04 -1.210068683E-04 7.834386179E-04-3.649816859E-04 2.648518804E-04 9.021249744E-05 4.808494530E-05-8.459672141E-05-1.442498824E-04-5.317976891E-05-3.098757413E-05 9.419020142E-05-6.524797877E-06 6.228138989E-05-2.191035046E-05-9.211133573E-06 1.114338893E-04 1.012389358E-04-4.197501219E-05-2.951684802E-04 2.936966475E-03 -6.379365425E-05-1.830948676E-04 8.336096398E-04 7.758615099E-04 4.668258847E-04 6.153560515E-05 8.695704430E-05-1.322814658E-04 1.308236981E-04-2.886809618E-04 1.180854290E-04-7.854155556E-06 2.800092362E-05-1.737881616E-05-8.777740615E-06 4.542629064E-05 3.679921395E-05 7.039121807E-06 1.475707170E-05-2.268339476E-05 7.183978442E-06 3.290984242E-05 5.374889861E-05-4.684247866E-06 2.640136050E-06 9.169826118E-05 1.854063080E-06 2.964946648E-05 1.856333197E-05-1.191580432E-05 7.817418263E-06-1.668281713E-05-1.597435595E-05-5.567066315E-07 2.455219542E-05 -9.748866763E-06 1.160064736E-05 6.533123866E-06 -8.518117771E-02 3.045075223E-04 8.481912745E-02 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.381994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 7251.1 SECONDS ( 120.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 7050.3 SECONDS ( 117.5 MIN) CPU UTILIZATION: STEP = 135.21%, TOTAL = 102.85% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63073E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6109 - H 21 Z, SHELL 98, AO 245 0.6080 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5944 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5677 - H 9 Y, SHELL 48, AO 155 0.5664 - H 13 Y, SHELL 66, AO 196 0.5633 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5355 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4557 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4410 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - C 2 XZ, SHELL 12, AO 45 0.4320 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4273 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4197 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4146 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4115 - C 2 Y, SHELL 8, AO 27 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4076 - C 3 Y, SHELL 14, AO 50 0.4070 - C 11 XZ, SHELL 58, AO 184 0.4070 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4012 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3807 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 15 Z, SHELL 74, AO 209 0.3702 - H 7 Z, SHELL 40, AO 144 0.3612 - H 14 Z, SHELL 70, AO 203 0.3601 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3563 - H 10 Z, SHELL 52, AO 162 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3415 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3090 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3031 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2923 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1904 - H 10 Y, SHELL 52, AO 161 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 9 X, SHELL 48, AO 154 0.1465 - H 17 X, SHELL 82, AO 219 0.1459 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1314 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1181 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1143 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9844E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9458E-01 - C 3 Y, SHELL 15, AO 54 0.9423E-01 - C 6 Y, SHELL 33, AO 123 0.9262E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8672E-01 - C 3 Z, SHELL 15, AO 55 0.8564E-01 - C 1 Z, SHELL 3, AO 9 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8344E-01 - C 2 Z, SHELL 9, AO 32 0.7696E-01 - C 6 S, SHELL 33, AO 121 0.7613E-01 - C 5 S, SHELL 27, AO 98 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7534E-01 - C 4 S, SHELL 21, AO 75 0.7514E-01 - C 2 S, SHELL 9, AO 29 0.7482E-01 - C 11 Z, SHELL 55, AO 171 0.7243E-01 - C 3 S, SHELL 15, AO 52 0.7209E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7183E-01 - C 2 Y, SHELL 9, AO 31 0.6801E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6577E-01 - C 2 X, SHELL 9, AO 30 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3157E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2333E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2256E-01 - H 10 S, SHELL 50, AO 158 0.2207E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2167E-01 - H 13 S, SHELL 64, AO 193 0.2163E-01 - H 9 S, SHELL 46, AO 152 0.2006E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1612E-01 - C 5 X, SHELL 28, AO 103 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1524E-01 - C 6 Y, SHELL 34, AO 127 0.1436E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1296E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1205E-01 - C 2 Z, SHELL 10, AO 36 0.1199E-01 - C 4 Z, SHELL 22, AO 82 0.1185E-01 - C 6 Z, SHELL 34, AO 128 0.1147E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - H 20 S, SHELL 93, AO 236 0.1123E-01 - H 19 S, SHELL 89, AO 230 0.1120E-01 - C 3 X, SHELL 16, AO 57 0.1110E-01 - C 2 Y, SHELL 10, AO 35 0.1109E-01 - C 4 Y, SHELL 22, AO 81 0.8380E-02 - H 18 S, SHELL 85, AO 224 0.8045E-02 - H 7 S, SHELL 39, AO 141 0.8042E-02 - H 15 S, SHELL 73, AO 206 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7663E-02 - H 10 S, SHELL 51, AO 159 0.7629E-02 - H 17 S, SHELL 81, AO 218 0.7128E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6547E-02 - H 9 S, SHELL 47, AO 153 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6240E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3211E-02 - C 1 X, SHELL 5, AO 15 0.3209E-02 - C 5 X, SHELL 29, AO 107 0.2898E-02 - C 6 X, SHELL 35, AO 130 0.2579E-02 - C 2 X, SHELL 11, AO 38 0.2553E-02 - C 4 X, SHELL 23, AO 84 0.2212E-02 - C 6 S, SHELL 34, AO 125 0.2123E-02 - C 5 S, SHELL 28, AO 102 0.2122E-02 - C 1 S, SHELL 4, AO 10 0.2062E-02 - C 2 S, SHELL 10, AO 33 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.1836E-02 - C 3 S, SHELL 16, AO 56 0.1576E-02 - C 6 Z, SHELL 35, AO 132 0.1525E-02 - C 3 X, SHELL 17, AO 61 0.1252E-02 - C 5 Y, SHELL 29, AO 108 0.1247E-02 - C 1 Y, SHELL 5, AO 16 0.1236E-02 - C 2 Y, SHELL 11, AO 39 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.9433E-03 - C 11 Z, SHELL 57, AO 179 0.9202E-03 - C 6 Y, SHELL 35, AO 131 0.6985E-03 - C 5 Z, SHELL 29, AO 109 0.6972E-03 - C 1 Z, SHELL 5, AO 17 0.5863E-03 - C 3 Y, SHELL 17, AO 62 0.5435E-03 - C 2 Z, SHELL 11, AO 40 0.5383E-03 - C 4 Z, SHELL 23, AO 86 0.2883E-03 - C 3 Z, SHELL 17, AO 63 0.5722E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3559E-04 - C 2 S, SHELL 11, AO 37 0.3528E-04 - C 4 S, SHELL 23, AO 83 0.3375E-04 - C 3 S, SHELL 17, AO 60 0.3326E-04 - C 5 S, SHELL 29, AO 106 0.3324E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332517847 66532 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 7260.7 SECONDS ( 121.0 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 7060.1 SECONDS ( 117.7 MIN) CPU UTILIZATION: STEP = 98.53%, TOTAL = 102.84% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308991490 -273.308991490 0.018069353 0.000427565 0.000000000 1.000000000 2 1 0 -273.309004728 -0.000013238 0.003076430 0.000068589 0.000000000 1.000000000 3 2 0 -273.309005807 -0.000001079 0.001362960 0.000019250 0.000000000 1.000000000 4 3 0 -273.309005853 -0.000000046 0.000163564 0.000007386 0.000000000 1.000000000 5 4 0 -273.309005859 -0.000000006 0.000142287 0.000001411 0.000000000 1.000000000 6 5 0 -273.309005859 0.000000000 0.000019778 0.000000463 0.000000000 1.000000000 7 6 0 -273.309005859 0.000000000 0.000006131 0.000000163 0.000000000 1.000000000 8 7 0 -273.309005859 0.000000000 0.000002048 0.000000027 0.000000000 1.000000000 9 8 0 -273.309005859 0.000000000 0.000000319 0.000000010 0.000000000 1.000000000 10 9 0 -273.309005859 0.000000000 0.000000133 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.75 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090058590 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.85 , TOTAL = 7278.5 SECONDS ( 121.3 MIN) WALL CLOCK TIME: STEP = 18.51 , TOTAL = 7078.6 SECONDS ( 118.0 MIN) CPU UTILIZATION: STEP = 96.42%, TOTAL = 102.82% Smallest alpha-alpha delta epsilon is: 0.48999548 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090058590 E(1)= 0.0 E(2)= -1.0706321450 E(MP2)= -274.3796380040 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.90 , TOTAL = 7304.4 SECONDS ( 121.7 MIN) WALL CLOCK TIME: STEP = 25.46 , TOTAL = 7104.0 SECONDS ( 118.4 MIN) CPU UTILIZATION: STEP = 101.71%, TOTAL = 102.82% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.33 , TOTAL = 7325.8 SECONDS ( 122.1 MIN) WALL CLOCK TIME: STEP = 18.73 , TOTAL = 7122.8 SECONDS ( 118.7 MIN) CPU UTILIZATION: STEP = 113.89%, TOTAL = 102.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7325.9 SECONDS ( 122.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7122.9 SECONDS ( 118.7 MIN) CPU UTILIZATION: STEP = 99.51%, TOTAL = 102.85% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 7346.5 SECONDS ( 122.4 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 7143.1 SECONDS ( 119.1 MIN) CPU UTILIZATION: STEP = 102.38%, TOTAL = 102.85% $VIB IVIB= 2 IATOM= 2 ICOORD= 2 E= -274.3796380040 -1.250570235E-04 8.617944694E-04-3.382758430E-05-2.513034373E-04-5.363061218E-03 -5.516768590E-04-4.872121471E-04 1.515673327E-03-3.298695191E-04 4.381446044E-05 2.834663093E-04-1.398568568E-04-1.526316939E-04-7.063367999E-05-3.339198301E-05 5.545895412E-05-6.392306487E-06 2.502561667E-04 9.413702633E-05-2.711125700E-05 -3.006967413E-04 6.539319270E-06-2.557233288E-05 4.154255590E-05-4.342660628E-05 4.675259161E-04 8.110204655E-06 7.984703290E-04 2.200809327E-03 1.013055310E-03 9.196956307E-05 1.609878208E-05-1.332698589E-04-2.997276642E-06 3.643288785E-05 -5.431925027E-05-1.259663831E-05-2.897902848E-06-2.580293000E-05 1.321968293E-06 4.615570349E-05 5.564261745E-05 8.612531492E-06 1.006141327E-05-2.954847987E-05 7.485355331E-06 3.322800295E-05 5.253992297E-05-6.923311083E-06-1.066452666E-05 7.618592880E-05 1.516249654E-05 5.295674243E-05 3.405544530E-05-1.789804877E-05 -8.011498691E-06 3.329713535E-05-1.762897904E-05-8.712736834E-06 3.705755140E-05 -5.296842101E-06-1.145421541E-06 3.051722218E-05 -8.215829869E-02-1.746666468E-03 8.466082663E-02 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.584378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7346.6 SECONDS ( 122.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 7143.1 SECONDS ( 119.1 MIN) CPU UTILIZATION: STEP = 90.25%, TOTAL = 102.85% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63318E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6174 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6074 - H 12 Y, SHELL 62, AO 190 0.5949 - H 8 Z, SHELL 44, AO 150 0.5946 - H 16 Z, SHELL 78, AO 215 0.5929 - H 21 Y, SHELL 98, AO 244 0.5766 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5663 - H 13 Y, SHELL 66, AO 196 0.5657 - H 9 Y, SHELL 48, AO 155 0.5634 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5496 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4541 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4373 - C 1 XZ, SHELL 6, AO 22 0.4372 - C 3 XY, SHELL 18, AO 67 0.4367 - C 2 XZ, SHELL 12, AO 45 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4323 - H 7 X, SHELL 40, AO 142 0.4322 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4291 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 1 X, SHELL 2, AO 3 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4143 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4112 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4104 - C 2 Y, SHELL 8, AO 27 0.4101 - C 1 Z, SHELL 2, AO 5 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4079 - C 2 Z, SHELL 8, AO 28 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 3 Y, SHELL 14, AO 50 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 4 XY, SHELL 24, AO 90 0.3775 - C 2 XY, SHELL 12, AO 44 0.3758 - C 1 XY, SHELL 6, AO 21 0.3755 - C 5 XY, SHELL 30, AO 113 0.3706 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3614 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3386 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3132 - H 21 S, SHELL 95, AO 240 0.3116 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3094 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3054 - H 9 S, SHELL 45, AO 151 0.3029 - H 12 S, SHELL 59, AO 186 0.2979 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2927 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1925 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1906 - H 10 Y, SHELL 52, AO 161 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1475 - H 9 X, SHELL 48, AO 154 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1206 - C 1 ZZ, SHELL 6, AO 20 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1186 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1172 - C 3 YY, SHELL 18, AO 65 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1095 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 2 YY, SHELL 12, AO 42 0.1020 - C 11 XX, SHELL 58, AO 180 0.9887E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9844E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9822E-01 - C 2 XX, SHELL 12, AO 41 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9424E-01 - C 6 Y, SHELL 33, AO 123 0.9331E-01 - C 3 Y, SHELL 15, AO 54 0.9257E-01 - C 3 XX, SHELL 18, AO 64 0.9154E-01 - C 11 S, SHELL 55, AO 168 0.8674E-01 - C 1 Z, SHELL 3, AO 9 0.8639E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8480E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7695E-01 - C 6 S, SHELL 33, AO 121 0.7613E-01 - C 1 S, SHELL 3, AO 6 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7519E-01 - C 2 S, SHELL 9, AO 29 0.7478E-01 - C 11 Z, SHELL 55, AO 171 0.7236E-01 - C 3 S, SHELL 15, AO 52 0.7206E-01 - C 4 Y, SHELL 21, AO 77 0.7202E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7112E-01 - C 2 Y, SHELL 9, AO 31 0.6781E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6571E-01 - C 2 X, SHELL 9, AO 30 0.6546E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3528E-01 - C 11 X, SHELL 56, AO 173 0.3146E-01 - C 11 Y, SHELL 56, AO 174 0.2824E-01 - H 19 S, SHELL 88, AO 229 0.2824E-01 - H 20 S, SHELL 92, AO 235 0.2686E-01 - H 21 S, SHELL 96, AO 241 0.2335E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2269E-01 - H 10 S, SHELL 50, AO 158 0.2207E-01 - H 17 S, SHELL 80, AO 217 0.2175E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2160E-01 - H 9 S, SHELL 46, AO 152 0.2001E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1645E-01 - C 6 X, SHELL 34, AO 126 0.1621E-01 - C 1 X, SHELL 4, AO 11 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1534E-01 - C 11 Y, SHELL 57, AO 178 0.1529E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1363E-01 - C 1 Z, SHELL 4, AO 13 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1296E-01 - C 1 Y, SHELL 4, AO 12 0.1295E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1208E-01 - C 2 Z, SHELL 10, AO 36 0.1195E-01 - C 4 Z, SHELL 22, AO 82 0.1185E-01 - C 6 Z, SHELL 34, AO 128 0.1137E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 3 X, SHELL 16, AO 57 0.1101E-01 - C 2 Y, SHELL 10, AO 35 0.8391E-02 - H 18 S, SHELL 85, AO 224 0.8058E-02 - H 7 S, SHELL 39, AO 141 0.8041E-02 - H 15 S, SHELL 73, AO 206 0.7698E-02 - H 14 S, SHELL 69, AO 200 0.7677E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7120E-02 - C 3 Z, SHELL 16, AO 59 0.6969E-02 - H 21 S, SHELL 97, AO 242 0.6548E-02 - H 13 S, SHELL 65, AO 194 0.6547E-02 - H 9 S, SHELL 47, AO 153 0.6538E-02 - H 8 S, SHELL 43, AO 147 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6222E-02 - H 12 S, SHELL 61, AO 188 0.3810E-02 - C 11 S, SHELL 56, AO 172 0.3236E-02 - C 1 X, SHELL 5, AO 15 0.3206E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2565E-02 - C 2 X, SHELL 11, AO 38 0.2553E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2136E-02 - C 1 S, SHELL 4, AO 10 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2054E-02 - C 2 S, SHELL 10, AO 33 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.1818E-02 - C 3 S, SHELL 16, AO 56 0.1574E-02 - C 6 Z, SHELL 35, AO 132 0.1512E-02 - C 3 X, SHELL 17, AO 61 0.1252E-02 - C 1 Y, SHELL 5, AO 16 0.1251E-02 - C 5 Y, SHELL 29, AO 108 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9425E-03 - C 11 Z, SHELL 57, AO 179 0.9219E-03 - C 6 Y, SHELL 35, AO 131 0.7042E-03 - C 1 Z, SHELL 5, AO 17 0.6992E-03 - C 5 Z, SHELL 29, AO 109 0.5815E-03 - C 3 Y, SHELL 17, AO 62 0.5422E-03 - C 2 Z, SHELL 11, AO 40 0.5378E-03 - C 4 Z, SHELL 23, AO 86 0.2880E-03 - C 3 Z, SHELL 17, AO 63 0.5718E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3544E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3350E-04 - C 1 S, SHELL 5, AO 14 0.3342E-04 - C 3 S, SHELL 17, AO 60 0.3322E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332621486 66552 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.69 , TOTAL = 7356.3 SECONDS ( 122.6 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 7152.9 SECONDS ( 119.2 MIN) CPU UTILIZATION: STEP = 99.27%, TOTAL = 102.84% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308965186 -273.308965186 0.010369543 0.000418519 0.000000000 1.000000000 2 1 0 -273.308977781 -0.000012595 0.004545343 0.000067739 0.000000000 1.000000000 3 2 0 -273.308978700 -0.000000919 0.000931233 0.000021258 0.000000000 1.000000000 4 3 0 -273.308978745 -0.000000046 0.000476869 0.000004922 0.000000000 1.000000000 5 4 0 -273.308978750 -0.000000005 0.000163946 0.000001499 0.000000000 1.000000000 6 5 0 -273.308978750 0.000000000 0.000006522 0.000000442 0.000000000 1.000000000 7 6 0 -273.308978750 0.000000000 0.000015515 0.000000119 0.000000000 1.000000000 8 7 0 -273.308978750 0.000000000 0.000004471 0.000000028 0.000000000 1.000000000 9 8 0 -273.308978750 0.000000000 0.000000231 0.000000011 0.000000000 1.000000000 10 9 0 -273.308978750 0.000000000 0.000000511 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.08 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089787503 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.19 , TOTAL = 7374.4 SECONDS ( 122.9 MIN) WALL CLOCK TIME: STEP = 19.01 , TOTAL = 7171.9 SECONDS ( 119.5 MIN) CPU UTILIZATION: STEP = 95.69%, TOTAL = 102.82% Smallest alpha-alpha delta epsilon is: 0.49088156 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089787503 E(1)= 0.0 E(2)= -1.0706611012 E(MP2)= -274.3796398514 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.96 , TOTAL = 7400.4 SECONDS ( 123.3 MIN) WALL CLOCK TIME: STEP = 25.18 , TOTAL = 7197.1 SECONDS ( 120.0 MIN) CPU UTILIZATION: STEP = 103.08%, TOTAL = 102.83% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 24.15 , TOTAL = 7424.6 SECONDS ( 123.7 MIN) WALL CLOCK TIME: STEP = 20.94 , TOTAL = 7218.0 SECONDS ( 120.3 MIN) CPU UTILIZATION: STEP = 115.32%, TOTAL = 102.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7424.7 SECONDS ( 123.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7218.1 SECONDS ( 120.3 MIN) CPU UTILIZATION: STEP = 99.54%, TOTAL = 102.86% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.61 , TOTAL = 7445.3 SECONDS ( 124.1 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 7238.3 SECONDS ( 120.6 MIN) CPU UTILIZATION: STEP = 102.02%, TOTAL = 102.86% $VIB IVIB= 2 IATOM= 2 ICOORD= 3 E= -274.3796398514 -4.391494842E-04 3.848933510E-05 1.824834830E-03 1.272750917E-05-4.466335334E-04 -4.900689184E-03 1.454156141E-05-4.094671953E-04 1.070339320E-03 7.697844859E-05 7.919292127E-05-1.125428054E-04-1.509628339E-04-5.339318920E-05-4.371985769E-05 9.552984686E-05 5.783792775E-05 1.490468209E-04-5.076042811E-05 3.365085578E-06 1.253619488E-04 5.534517356E-06-2.812011646E-05 1.011038548E-04-1.728655595E-04 6.066608175E-06 4.556352790E-04 4.333776797E-04 9.575280147E-04 1.021351294E-03 2.093634313E-04-2.975353574E-04 1.273079796E-04-5.195501147E-06 3.672260407E-06 -3.177513523E-05-4.732867128E-06 1.325541706E-05-1.572909575E-05 2.682967942E-07 5.320406803E-05 4.228777593E-05 8.761653321E-06 7.897517830E-06-1.970216894E-05 8.810381128E-06 3.173199641E-05 5.541566091E-05-5.721395364E-06-1.583588692E-05 7.007377832E-05 1.695591688E-06 1.431655830E-05-2.175655504E-06-3.113690673E-05 -8.905494322E-06 7.870234036E-05-1.291500065E-05-6.670985843E-06 4.556734518E-06 5.851059925E-06 0.000000000E+00 3.162836526E-07 -8.159768127E-02-7.456765356E-04 8.464189382E-02 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.630181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7445.3 SECONDS ( 124.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 7238.4 SECONDS ( 120.6 MIN) CPU UTILIZATION: STEP = 45.24%, TOTAL = 102.86% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62859E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6117 - H 21 Z, SHELL 98, AO 245 0.6051 - H 12 Y, SHELL 62, AO 190 0.5946 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5751 - H 13 Z, SHELL 66, AO 197 0.5751 - H 9 Z, SHELL 48, AO 156 0.5668 - H 13 Y, SHELL 66, AO 196 0.5668 - H 9 Y, SHELL 48, AO 155 0.5633 - H 16 Y, SHELL 78, AO 214 0.5633 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5330 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4526 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4379 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4329 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4195 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4142 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4112 - C 4 Y, SHELL 20, AO 73 0.4112 - C 2 Y, SHELL 8, AO 27 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4083 - C 11 Z, SHELL 54, AO 167 0.4078 - C 3 Y, SHELL 14, AO 50 0.4069 - C 4 Z, SHELL 20, AO 74 0.4069 - C 2 Z, SHELL 8, AO 28 0.4065 - C 11 XZ, SHELL 58, AO 184 0.4014 - C 3 Z, SHELL 14, AO 51 0.3812 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3519 - C 11 XY, SHELL 58, AO 183 0.3422 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3020 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2940 - C 4 YZ, SHELL 24, AO 92 0.2940 - C 2 YZ, SHELL 12, AO 46 0.2579 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1427 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1314 - C 3 S, SHELL 14, AO 48 0.1262 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1181 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1147 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1105 - C 4 YY, SHELL 24, AO 88 0.1105 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9843E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9468E-01 - C 3 Y, SHELL 15, AO 54 0.9423E-01 - C 6 Y, SHELL 33, AO 123 0.9155E-01 - C 11 S, SHELL 55, AO 168 0.9153E-01 - C 3 XX, SHELL 18, AO 64 0.8711E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8563E-01 - C 1 Z, SHELL 3, AO 9 0.8377E-01 - C 4 Z, SHELL 21, AO 78 0.8377E-01 - C 2 Z, SHELL 9, AO 32 0.7691E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7509E-01 - C 11 Z, SHELL 55, AO 171 0.7233E-01 - C 4 Y, SHELL 21, AO 77 0.7232E-01 - C 2 Y, SHELL 9, AO 31 0.7215E-01 - C 3 S, SHELL 15, AO 52 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6651E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6160E-01 - C 11 Y, SHELL 55, AO 170 0.3530E-01 - C 11 X, SHELL 56, AO 173 0.3155E-01 - C 11 Y, SHELL 56, AO 174 0.2824E-01 - H 19 S, SHELL 88, AO 229 0.2824E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.1968E-01 - H 12 S, SHELL 60, AO 187 0.1932E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1540E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1427E-01 - C 2 X, SHELL 10, AO 34 0.1426E-01 - C 4 X, SHELL 22, AO 80 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1280E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1161E-01 - C 3 Y, SHELL 16, AO 58 0.1118E-01 - H 19 S, SHELL 89, AO 230 0.1118E-01 - H 20 S, SHELL 93, AO 236 0.1111E-01 - C 4 Y, SHELL 22, AO 81 0.1111E-01 - C 2 Y, SHELL 10, AO 35 0.1096E-01 - C 3 X, SHELL 16, AO 57 0.8395E-02 - H 18 S, SHELL 85, AO 224 0.8037E-02 - H 7 S, SHELL 39, AO 141 0.8036E-02 - H 15 S, SHELL 73, AO 206 0.7697E-02 - H 10 S, SHELL 51, AO 159 0.7696E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7213E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6519E-02 - H 8 S, SHELL 43, AO 147 0.6519E-02 - H 16 S, SHELL 77, AO 212 0.6170E-02 - H 12 S, SHELL 61, AO 188 0.3828E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2909E-02 - C 6 X, SHELL 35, AO 130 0.2559E-02 - C 2 X, SHELL 11, AO 38 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2207E-02 - C 6 S, SHELL 34, AO 125 0.2118E-02 - C 5 S, SHELL 28, AO 102 0.2118E-02 - C 1 S, SHELL 4, AO 10 0.2059E-02 - C 4 S, SHELL 22, AO 79 0.2059E-02 - C 2 S, SHELL 10, AO 33 0.1828E-02 - C 3 S, SHELL 16, AO 56 0.1566E-02 - C 6 Z, SHELL 35, AO 132 0.1507E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1234E-02 - C 4 Y, SHELL 23, AO 85 0.1234E-02 - C 2 Y, SHELL 11, AO 39 0.9455E-03 - C 11 Z, SHELL 57, AO 179 0.9211E-03 - C 6 Y, SHELL 35, AO 131 0.6984E-03 - C 5 Z, SHELL 29, AO 109 0.6983E-03 - C 1 Z, SHELL 5, AO 17 0.5989E-03 - C 3 Y, SHELL 17, AO 62 0.5370E-03 - C 4 Z, SHELL 23, AO 86 0.5369E-03 - C 2 Z, SHELL 11, AO 40 0.2914E-03 - C 3 Z, SHELL 17, AO 63 0.5745E-04 - C 11 S, SHELL 57, AO 176 0.4426E-04 - C 6 S, SHELL 35, AO 129 0.3546E-04 - C 4 S, SHELL 23, AO 83 0.3546E-04 - C 2 S, SHELL 11, AO 37 0.3361E-04 - C 3 S, SHELL 17, AO 60 0.3305E-04 - C 5 S, SHELL 29, AO 106 0.3305E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332591022 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 7455.0 SECONDS ( 124.2 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 7248.1 SECONDS ( 120.8 MIN) CPU UTILIZATION: STEP = 98.96%, TOTAL = 102.85% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308982764 -273.308982764 0.038850176 0.000517753 0.000000000 1.000000000 2 1 0 -273.308999719 -0.000016955 0.003718757 0.000101926 0.000000000 1.000000000 3 2 0 -273.309001373 -0.000001654 0.003423591 0.000027617 0.000000000 1.000000000 4 3 0 -273.309001454 -0.000000080 0.000231769 0.000011520 0.000000000 1.000000000 5 4 0 -273.309001465 -0.000000011 0.000123836 0.000002387 0.000000000 1.000000000 6 5 0 -273.309001465 -0.000000001 0.000062434 0.000000766 0.000000000 1.000000000 7 6 0 -273.309001465 0.000000000 0.000005572 0.000000181 0.000000000 1.000000000 8 7 0 -273.309001465 0.000000000 0.000002292 0.000000043 0.000000000 1.000000000 9 8 0 -273.309001465 0.000000000 0.000001093 0.000000017 0.000000000 1.000000000 10 9 0 -273.309001465 0.000000000 0.000000270 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 19.00 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090014651 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.09 , TOTAL = 7474.1 SECONDS ( 124.6 MIN) WALL CLOCK TIME: STEP = 18.93 , TOTAL = 7267.1 SECONDS ( 121.1 MIN) CPU UTILIZATION: STEP = 100.85%, TOTAL = 102.85% Smallest alpha-alpha delta epsilon is: 0.48963250 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090014651 E(1)= 0.0 E(2)= -1.0706313297 E(MP2)= -274.3796327948 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.15 , TOTAL = 7500.2 SECONDS ( 125.0 MIN) WALL CLOCK TIME: STEP = 25.23 , TOTAL = 7292.3 SECONDS ( 121.5 MIN) CPU UTILIZATION: STEP = 103.62%, TOTAL = 102.85% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.85 , TOTAL = 7524.1 SECONDS ( 125.4 MIN) WALL CLOCK TIME: STEP = 21.61 , TOTAL = 7313.9 SECONDS ( 121.9 MIN) CPU UTILIZATION: STEP = 110.36%, TOTAL = 102.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7524.2 SECONDS ( 125.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7314.1 SECONDS ( 121.9 MIN) CPU UTILIZATION: STEP = 98.33%, TOTAL = 102.87% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.65 , TOTAL = 7544.9 SECONDS ( 125.7 MIN) WALL CLOCK TIME: STEP = 20.28 , TOTAL = 7334.3 SECONDS ( 122.2 MIN) CPU UTILIZATION: STEP = 101.86%, TOTAL = 102.87% $VIB IVIB= 2 IATOM= 3 ICOORD= 1 E= -274.3796327948 -1.665950499E-04 1.314000419E-04-6.617878857E-05 1.073384317E-03-2.724854371E-04 1.595699632E-04-6.203835744E-03-2.135405933E-05 1.930343945E-04 1.089304526E-03 2.817240288E-04 1.555201931E-04-1.801123245E-04-1.329678179E-04-5.722880894E-05 1.363493783E-04-3.115657160E-06-5.247962121E-05 1.010788058E-05-1.088684745E-05 -5.513540429E-05 5.979213846E-06-2.262133338E-05 3.936383384E-05 1.412611514E-04 -3.038419893E-04 1.532686451E-04-4.631424246E-05 1.011787426E-04-3.411619184E-05 9.980335570E-04 8.135859869E-06-4.329647173E-04 3.019794726E-03 9.219705028E-06 -1.461519836E-04 1.402400043E-04 3.047933980E-04 1.522961433E-04-4.906045183E-05 -1.042073565E-04-3.788089811E-05 1.086176243E-05 1.114558752E-05-5.706970633E-05 6.719594415E-06 2.440627894E-05 4.101512738E-05-3.154733135E-06 1.319737490E-07 7.786989669E-05-5.726857392E-06-8.011803236E-07-2.821818806E-06-4.293831523E-05 2.633574151E-06 1.432813234E-04-4.508691278E-05-3.099780067E-06 1.499315017E-04 1.107885195E-04 6.122691663E-07-3.231230849E-04 -8.425776287E-02 9.493605540E-06 8.454199744E-02 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 -0.009996 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7544.9 SECONDS ( 125.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 7334.4 SECONDS ( 122.2 MIN) CPU UTILIZATION: STEP = 90.34%, TOTAL = 102.87% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62465E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5750 - H 13 Z, SHELL 66, AO 197 0.5746 - H 9 Z, SHELL 48, AO 156 0.5666 - H 13 Y, SHELL 66, AO 196 0.5661 - H 9 Y, SHELL 48, AO 155 0.5633 - H 16 Y, SHELL 78, AO 214 0.5630 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4344 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4316 - C 2 XZ, SHELL 12, AO 45 0.4316 - H 14 X, SHELL 70, AO 201 0.4314 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4198 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4193 - C 2 X, SHELL 8, AO 26 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4114 - C 4 Y, SHELL 20, AO 73 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4105 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4071 - C 4 Z, SHELL 20, AO 74 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4065 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3828 - C 4 XY, SHELL 24, AO 90 0.3797 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3613 - H 14 Z, SHELL 70, AO 203 0.3611 - H 10 Z, SHELL 52, AO 162 0.3602 - H 19 Z, SHELL 90, AO 233 0.3599 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3100 - H 14 S, SHELL 67, AO 198 0.3098 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2946 - C 4 YZ, SHELL 24, AO 92 0.2911 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1930 - H 14 Y, SHELL 70, AO 202 0.1928 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 9 X, SHELL 48, AO 154 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1176 - C 4 ZZ, SHELL 24, AO 89 0.1173 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1106 - C 4 YY, SHELL 24, AO 88 0.1099 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9837E-01 - C 4 XX, SHELL 24, AO 87 0.9832E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9383E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8564E-01 - C 5 Z, SHELL 27, AO 101 0.8560E-01 - C 1 Z, SHELL 3, AO 9 0.8394E-01 - C 4 Z, SHELL 21, AO 78 0.8339E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7253E-01 - C 4 Y, SHELL 21, AO 77 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7160E-01 - C 2 Y, SHELL 9, AO 31 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6606E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6581E-01 - C 2 X, SHELL 9, AO 30 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2333E-01 - H 15 S, SHELL 72, AO 205 0.2330E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2291E-01 - H 14 S, SHELL 68, AO 199 0.2286E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2171E-01 - H 8 S, SHELL 42, AO 146 0.2167E-01 - H 13 S, SHELL 64, AO 193 0.2163E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 5 X, SHELL 28, AO 103 0.1608E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1434E-01 - C 4 X, SHELL 22, AO 80 0.1423E-01 - C 2 X, SHELL 10, AO 34 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1297E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1291E-01 - C 1 Y, SHELL 4, AO 12 0.1200E-01 - C 4 Z, SHELL 22, AO 82 0.1194E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1111E-01 - C 4 Y, SHELL 22, AO 81 0.1103E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8041E-02 - H 15 S, SHELL 73, AO 206 0.8036E-02 - H 7 S, SHELL 39, AO 141 0.7728E-02 - H 14 S, SHELL 69, AO 200 0.7683E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6563E-02 - H 13 S, SHELL 65, AO 194 0.6537E-02 - H 9 S, SHELL 47, AO 153 0.6530E-02 - H 8 S, SHELL 43, AO 147 0.6527E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2574E-02 - C 4 X, SHELL 23, AO 84 0.2540E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2064E-02 - C 4 S, SHELL 22, AO 79 0.2038E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1236E-02 - C 4 Y, SHELL 23, AO 85 0.1209E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 1 Z, SHELL 5, AO 17 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5374E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3556E-04 - C 4 S, SHELL 23, AO 83 0.3505E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3323E-04 - C 1 S, SHELL 5, AO 14 0.3309E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 333329834 66694 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 7554.6 SECONDS ( 125.9 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 7344.1 SECONDS ( 122.4 MIN) CPU UTILIZATION: STEP = 99.13%, TOTAL = 102.87% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308938659 -273.308938659 0.050776302 0.000544684 0.000000000 1.000000000 2 1 0 -273.308953198 -0.000014539 0.013248311 0.000101925 0.000000000 1.000000000 3 2 0 -273.308954203 -0.000001005 0.001732591 0.000024978 0.000000000 1.000000000 4 3 0 -273.308954253 -0.000000051 0.000685943 0.000006855 0.000000000 1.000000000 5 4 0 -273.308954258 -0.000000004 0.000122167 0.000001743 0.000000000 1.000000000 6 5 0 -273.308954258 0.000000000 0.000010762 0.000000466 0.000000000 1.000000000 7 6 0 -273.308954258 0.000000000 0.000010758 0.000000113 0.000000000 1.000000000 8 7 0 -273.308954258 0.000000000 0.000002825 0.000000049 0.000000000 1.000000000 9 8 0 -273.308954258 0.000000000 0.000000410 0.000000007 0.000000000 1.000000000 10 9 0 -273.308954258 0.000000000 0.000000290 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.81 SECONDS ( 1.88 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089542582 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.88 , TOTAL = 7573.4 SECONDS ( 126.2 MIN) WALL CLOCK TIME: STEP = 19.34 , TOTAL = 7363.4 SECONDS ( 122.7 MIN) CPU UTILIZATION: STEP = 97.59%, TOTAL = 102.85% Smallest alpha-alpha delta epsilon is: 0.48996952 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089542582 E(1)= 0.0 E(2)= -1.0706851857 E(MP2)= -274.3796394439 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 27.05 , TOTAL = 7600.5 SECONDS ( 126.7 MIN) WALL CLOCK TIME: STEP = 25.63 , TOTAL = 7389.1 SECONDS ( 123.2 MIN) CPU UTILIZATION: STEP = 105.52%, TOTAL = 102.86% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.59 , TOTAL = 7624.1 SECONDS ( 127.1 MIN) WALL CLOCK TIME: STEP = 21.10 , TOTAL = 7410.2 SECONDS ( 123.5 MIN) CPU UTILIZATION: STEP = 111.77%, TOTAL = 102.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7624.2 SECONDS ( 127.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7410.3 SECONDS ( 123.5 MIN) CPU UTILIZATION: STEP = 99.65%, TOTAL = 102.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.61 , TOTAL = 7644.8 SECONDS ( 127.4 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 7430.5 SECONDS ( 123.8 MIN) CPU UTILIZATION: STEP = 102.00%, TOTAL = 102.88% $VIB IVIB= 2 IATOM= 3 ICOORD= 2 E= -274.3796394439 -1.215884611E-04 2.823934720E-05-7.915729598E-05-2.319811513E-04 1.625135986E-03 -4.218340496E-04-1.415983187E-04-4.872622519E-03 9.668518119E-05 4.690402600E-04 1.496552994E-03 3.521191963E-04-1.589572836E-04-6.242548142E-05 2.287294037E-05 1.323203805E-04-1.724951621E-05-5.491942664E-05 1.970805239E-06-2.425188529E-05 3.770078801E-06 6.947832115E-06-3.139295767E-05 6.215818030E-05-4.577360186E-06 1.918442336E-05-2.530713308E-05-1.267563387E-04 2.223322019E-04-1.052637446E-04 9.191932964E-05 7.874268600E-04-9.566070995E-05-6.021032753E-06 4.741269160E-04 -4.093207060E-05-3.792291496E-07 4.707037333E-05-9.555367855E-07 1.040719493E-04 2.422756792E-04 1.597949690E-04 1.304131065E-05 3.322788029E-06-4.809906851E-05 1.077867827E-05 3.105477790E-05 4.322186623E-05-5.472044115E-07 3.062159416E-06 7.924345623E-05-3.605678292E-06 8.621866010E-06-7.475775302E-07 7.712785268E-05 4.144555578E-06-2.535324286E-04-1.084905278E-04 6.249088668E-06 2.874181299E-04 -2.715811725E-06 9.142344388E-06 1.912504127E-05 -8.166405486E-02-1.282816367E-03 8.503764792E-02 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.945631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7644.8 SECONDS ( 127.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 7430.6 SECONDS ( 123.8 MIN) CPU UTILIZATION: STEP = 87.85%, TOTAL = 102.88% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63162E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6102 - H 21 Z, SHELL 98, AO 245 0.6087 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5929 - H 21 Y, SHELL 98, AO 244 0.5749 - H 13 Z, SHELL 66, AO 197 0.5749 - H 9 Z, SHELL 48, AO 156 0.5666 - H 13 Y, SHELL 66, AO 196 0.5666 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5347 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4507 - C 3 XZ, SHELL 18, AO 68 0.4429 - H 19 X, SHELL 90, AO 231 0.4428 - H 20 X, SHELL 94, AO 237 0.4424 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4332 - C 2 XZ, SHELL 12, AO 45 0.4332 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4316 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4236 - C 11 Y, SHELL 54, AO 166 0.4231 - C 11 X, SHELL 54, AO 165 0.4197 - C 2 X, SHELL 8, AO 26 0.4197 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4145 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4114 - C 4 Y, SHELL 20, AO 73 0.4114 - C 2 Y, SHELL 8, AO 27 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 3 Y, SHELL 14, AO 50 0.4071 - C 11 Z, SHELL 54, AO 167 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4046 - C 11 XZ, SHELL 58, AO 184 0.4001 - C 3 Z, SHELL 14, AO 51 0.3826 - C 4 XY, SHELL 24, AO 90 0.3826 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3613 - H 14 Z, SHELL 70, AO 203 0.3597 - H 20 Z, SHELL 94, AO 239 0.3597 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3516 - C 11 XY, SHELL 58, AO 183 0.3399 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3132 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3100 - H 10 S, SHELL 49, AO 157 0.3100 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2935 - C 4 YZ, SHELL 24, AO 92 0.2934 - C 2 YZ, SHELL 12, AO 46 0.2576 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2007 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1533 - H 18 Z, SHELL 86, AO 227 0.1484 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1460 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1245 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1185 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1131 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1106 - C 4 YY, SHELL 24, AO 88 0.1106 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9836E-01 - C 2 XX, SHELL 12, AO 41 0.9836E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9494E-01 - C 3 Y, SHELL 15, AO 54 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9267E-01 - C 3 XX, SHELL 18, AO 64 0.9160E-01 - C 11 S, SHELL 55, AO 168 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8563E-01 - C 1 Z, SHELL 3, AO 9 0.8540E-01 - C 3 Z, SHELL 15, AO 55 0.8372E-01 - C 4 Z, SHELL 21, AO 78 0.8372E-01 - C 2 Z, SHELL 9, AO 32 0.7694E-01 - C 6 S, SHELL 33, AO 121 0.7615E-01 - C 1 S, SHELL 3, AO 6 0.7615E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7386E-01 - C 11 Z, SHELL 55, AO 171 0.7244E-01 - C 4 Y, SHELL 21, AO 77 0.7243E-01 - C 2 Y, SHELL 9, AO 31 0.7240E-01 - C 3 S, SHELL 15, AO 52 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6799E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6600E-01 - C 2 X, SHELL 9, AO 30 0.6600E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6294E-01 - C 11 X, SHELL 55, AO 169 0.6155E-01 - C 11 Y, SHELL 55, AO 170 0.3520E-01 - C 11 X, SHELL 56, AO 173 0.3147E-01 - C 11 Y, SHELL 56, AO 174 0.2823E-01 - H 19 S, SHELL 88, AO 229 0.2823E-01 - H 20 S, SHELL 92, AO 235 0.2686E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2326E-01 - H 18 S, SHELL 84, AO 223 0.2291E-01 - H 10 S, SHELL 50, AO 158 0.2291E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2174E-01 - H 8 S, SHELL 42, AO 146 0.2174E-01 - H 16 S, SHELL 76, AO 211 0.2167E-01 - H 13 S, SHELL 64, AO 193 0.2167E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1915E-01 - C 11 Z, SHELL 56, AO 175 0.1646E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1534E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1433E-01 - C 2 X, SHELL 10, AO 34 0.1433E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1296E-01 - C 5 Y, SHELL 28, AO 104 0.1296E-01 - C 1 Y, SHELL 4, AO 12 0.1271E-01 - C 11 X, SHELL 57, AO 177 0.1195E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1155E-01 - C 3 Y, SHELL 16, AO 58 0.1119E-01 - H 19 S, SHELL 89, AO 230 0.1119E-01 - H 20 S, SHELL 93, AO 236 0.1115E-01 - C 3 X, SHELL 16, AO 57 0.1112E-01 - C 4 Y, SHELL 22, AO 81 0.1111E-01 - C 2 Y, SHELL 10, AO 35 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7719E-02 - H 10 S, SHELL 51, AO 159 0.7719E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7054E-02 - C 3 Z, SHELL 16, AO 59 0.6957E-02 - H 21 S, SHELL 97, AO 242 0.6558E-02 - H 9 S, SHELL 47, AO 153 0.6558E-02 - H 13 S, SHELL 65, AO 194 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6527E-02 - H 16 S, SHELL 77, AO 212 0.6223E-02 - H 12 S, SHELL 61, AO 188 0.3774E-02 - C 11 S, SHELL 56, AO 172 0.3200E-02 - C 1 X, SHELL 5, AO 15 0.3199E-02 - C 5 X, SHELL 29, AO 107 0.2907E-02 - C 6 X, SHELL 35, AO 130 0.2568E-02 - C 2 X, SHELL 11, AO 38 0.2567E-02 - C 4 X, SHELL 23, AO 84 0.2214E-02 - C 6 S, SHELL 34, AO 125 0.2122E-02 - C 5 S, SHELL 28, AO 102 0.2122E-02 - C 1 S, SHELL 4, AO 10 0.2059E-02 - C 4 S, SHELL 22, AO 79 0.2059E-02 - C 2 S, SHELL 10, AO 33 0.1827E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 5 Y, SHELL 29, AO 108 0.1251E-02 - C 1 Y, SHELL 5, AO 16 0.1228E-02 - C 4 Y, SHELL 23, AO 85 0.1228E-02 - C 2 Y, SHELL 11, AO 39 0.9349E-03 - C 11 Z, SHELL 57, AO 179 0.9195E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.6989E-03 - C 1 Z, SHELL 5, AO 17 0.5912E-03 - C 3 Y, SHELL 17, AO 62 0.5368E-03 - C 4 Z, SHELL 23, AO 86 0.5367E-03 - C 2 Z, SHELL 11, AO 40 0.2851E-03 - C 3 Z, SHELL 17, AO 63 0.5643E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3550E-04 - C 4 S, SHELL 23, AO 83 0.3550E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 5 S, SHELL 29, AO 106 0.3317E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332534080 66534 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 7654.5 SECONDS ( 127.6 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 7440.3 SECONDS ( 124.0 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 102.88% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308944584 -273.308944584 0.005686019 0.000517618 0.000000000 1.000000000 2 1 0 -273.308958740 -0.000014156 0.003619985 0.000099376 0.000000000 1.000000000 3 2 0 -273.308959756 -0.000001016 0.000528321 0.000025443 0.000000000 1.000000000 4 3 0 -273.308959818 -0.000000062 0.000227466 0.000007729 0.000000000 1.000000000 5 4 0 -273.308959823 -0.000000005 0.000079671 0.000001889 0.000000000 1.000000000 6 5 0 -273.308959823 0.000000000 0.000011673 0.000000750 0.000000000 1.000000000 7 6 0 -273.308959824 0.000000000 0.000006860 0.000000097 0.000000000 1.000000000 8 7 0 -273.308959824 0.000000000 0.000002061 0.000000041 0.000000000 1.000000000 9 8 0 -273.308959824 0.000000000 0.000000549 0.000000013 0.000000000 1.000000000 10 9 0 -273.308959824 0.000000000 0.000000141 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.83 SECONDS ( 1.88 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089598235 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.92 , TOTAL = 7673.4 SECONDS ( 127.9 MIN) WALL CLOCK TIME: STEP = 18.39 , TOTAL = 7458.7 SECONDS ( 124.3 MIN) CPU UTILIZATION: STEP = 102.90%, TOTAL = 102.88% Smallest alpha-alpha delta epsilon is: 0.48948245 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089598235 E(1)= 0.0 E(2)= -1.0706801523 E(MP2)= -274.3796399759 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.32 , TOTAL = 7699.7 SECONDS ( 128.3 MIN) WALL CLOCK TIME: STEP = 25.29 , TOTAL = 7484.0 SECONDS ( 124.7 MIN) CPU UTILIZATION: STEP = 104.05%, TOTAL = 102.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.84 , TOTAL = 7723.5 SECONDS ( 128.7 MIN) WALL CLOCK TIME: STEP = 21.80 , TOTAL = 7505.8 SECONDS ( 125.1 MIN) CPU UTILIZATION: STEP = 109.36%, TOTAL = 102.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7723.7 SECONDS ( 128.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7505.9 SECONDS ( 125.1 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 102.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.45 , TOTAL = 7744.1 SECONDS ( 129.1 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 7526.1 SECONDS ( 125.4 MIN) CPU UTILIZATION: STEP = 101.41%, TOTAL = 102.90% $VIB IVIB= 2 IATOM= 3 ICOORD= 3 E= -274.3796399759 -1.787717941E-05-2.446748523E-04 1.643069034E-04 3.008825313E-04-3.602733087E-04 9.645463537E-04-3.018300012E-05-2.143553509E-05-5.003102557E-03 3.187196232E-04 3.753861460E-04 9.768774657E-04-3.475748253E-05 2.397477476E-04 1.641312782E-04 1.377675126E-04-3.199453161E-06-8.121248337E-05-5.214409819E-06-1.141872474E-05 3.958074138E-05 1.570831830E-05-3.258469124E-05 3.315663184E-05-7.757695077E-06 -1.001560317E-05-5.280830381E-06-5.848757292E-05 1.141645567E-04-2.891312850E-05 -2.875545930E-04 5.446249271E-06 1.846925279E-03-1.189739560E-04 9.552591439E-06 4.299835298E-04-9.293214038E-06 1.042556141E-05-7.061847921E-06-6.116256036E-05 -1.166934059E-04-3.229594803E-05-4.571774051E-06 1.193357555E-05 3.785837520E-05 1.634110305E-05 3.430540981E-05 3.466162042E-05 1.011116774E-06 3.027873634E-08 7.958763483E-05-4.757047029E-06-8.269739825E-07-7.525019948E-06-6.984258586E-05 1.608884821E-05 1.618736642E-04-7.206948265E-05-1.657690999E-05 1.686187090E-04 -7.927652247E-06 6.184944954E-07 6.328362836E-05 -8.192744087E-02 9.045546018E-06 8.247502324E-02 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.319835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7744.2 SECONDS ( 129.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 7526.1 SECONDS ( 125.4 MIN) CPU UTILIZATION: STEP = 90.42%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63106E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6173 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6074 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5940 - H 16 Z, SHELL 78, AO 215 0.5929 - H 21 Y, SHELL 98, AO 244 0.5777 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5687 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5631 - H 8 Y, SHELL 44, AO 149 0.5629 - H 16 Y, SHELL 78, AO 214 0.5494 - H 17 Z, SHELL 82, AO 221 0.5349 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4544 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4392 - C 3 XY, SHELL 18, AO 67 0.4355 - C 5 XZ, SHELL 30, AO 114 0.4352 - C 4 XZ, SHELL 24, AO 91 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 6 XY, SHELL 36, AO 136 0.4324 - H 14 X, SHELL 70, AO 201 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4199 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4105 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4089 - C 5 Z, SHELL 26, AO 97 0.4080 - C 11 Z, SHELL 54, AO 167 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4069 - C 3 Y, SHELL 14, AO 50 0.4068 - C 2 Z, SHELL 8, AO 28 0.4064 - C 4 Z, SHELL 20, AO 74 0.4008 - C 3 Z, SHELL 14, AO 51 0.3829 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3601 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3589 - H 14 Z, SHELL 70, AO 203 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3378 - C 3 YZ, SHELL 18, AO 69 0.3187 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3096 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 13 S, SHELL 63, AO 192 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2976 - C 5 YZ, SHELL 30, AO 115 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2899 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1912 - H 14 Y, SHELL 70, AO 202 0.1532 - H 18 Z, SHELL 86, AO 227 0.1509 - H 13 X, SHELL 66, AO 195 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1190 - C 5 ZZ, SHELL 30, AO 112 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 3 YY, SHELL 18, AO 65 0.1170 - C 4 ZZ, SHELL 24, AO 89 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1096 - C 4 YY, SHELL 24, AO 88 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9946E-01 - C 4 XX, SHELL 24, AO 87 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9844E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9344E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8633E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8524E-01 - C 5 Z, SHELL 27, AO 101 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.8304E-01 - C 4 Z, SHELL 21, AO 78 0.7694E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7534E-01 - C 4 S, SHELL 21, AO 75 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7196E-01 - C 1 Y, SHELL 3, AO 8 0.7135E-01 - C 4 Y, SHELL 21, AO 77 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6735E-01 - C 4 X, SHELL 21, AO 76 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3527E-01 - C 11 X, SHELL 56, AO 173 0.3152E-01 - C 11 Y, SHELL 56, AO 174 0.2826E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2333E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2278E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2203E-01 - H 13 S, SHELL 64, AO 193 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1931E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1616E-01 - C 5 X, SHELL 28, AO 103 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1527E-01 - C 6 Y, SHELL 34, AO 127 0.1454E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1350E-01 - C 5 Z, SHELL 28, AO 105 0.1293E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1291E-01 - C 5 Y, SHELL 28, AO 104 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1185E-01 - C 4 Z, SHELL 22, AO 82 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1140E-01 - C 3 Y, SHELL 16, AO 58 0.1125E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1117E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.1094E-01 - C 4 Y, SHELL 22, AO 81 0.8384E-02 - H 18 S, SHELL 85, AO 224 0.8072E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7731E-02 - H 14 S, SHELL 69, AO 200 0.7703E-02 - H 10 S, SHELL 51, AO 159 0.7634E-02 - H 17 S, SHELL 81, AO 218 0.7093E-02 - C 3 Z, SHELL 16, AO 59 0.6970E-02 - H 21 S, SHELL 97, AO 242 0.6607E-02 - H 13 S, SHELL 65, AO 194 0.6558E-02 - H 9 S, SHELL 47, AO 153 0.6542E-02 - H 16 S, SHELL 77, AO 212 0.6530E-02 - H 8 S, SHELL 43, AO 147 0.6231E-02 - H 12 S, SHELL 61, AO 188 0.3814E-02 - C 11 S, SHELL 56, AO 172 0.3227E-02 - C 5 X, SHELL 29, AO 107 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.2899E-02 - C 6 X, SHELL 35, AO 130 0.2584E-02 - C 4 X, SHELL 23, AO 84 0.2549E-02 - C 2 X, SHELL 11, AO 38 0.2212E-02 - C 6 S, SHELL 34, AO 125 0.2123E-02 - C 1 S, SHELL 4, AO 10 0.2114E-02 - C 5 S, SHELL 28, AO 102 0.2053E-02 - C 2 S, SHELL 10, AO 33 0.2047E-02 - C 4 S, SHELL 22, AO 79 0.1818E-02 - C 3 S, SHELL 16, AO 56 0.1576E-02 - C 6 Z, SHELL 35, AO 132 0.1518E-02 - C 3 X, SHELL 17, AO 61 0.1252E-02 - C 1 Y, SHELL 5, AO 16 0.1248E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1212E-02 - C 4 Y, SHELL 23, AO 85 0.9449E-03 - C 11 Z, SHELL 57, AO 179 0.9193E-03 - C 6 Y, SHELL 35, AO 131 0.6982E-03 - C 1 Z, SHELL 5, AO 17 0.6937E-03 - C 5 Z, SHELL 29, AO 109 0.5792E-03 - C 3 Y, SHELL 17, AO 62 0.5373E-03 - C 2 Z, SHELL 11, AO 40 0.5330E-03 - C 4 Z, SHELL 23, AO 86 0.2881E-03 - C 3 Z, SHELL 17, AO 63 0.5734E-04 - C 11 S, SHELL 57, AO 176 0.4435E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3528E-04 - C 4 S, SHELL 23, AO 83 0.3348E-04 - C 3 S, SHELL 17, AO 60 0.3325E-04 - C 1 S, SHELL 5, AO 14 0.3322E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332645259 66558 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 7753.8 SECONDS ( 129.2 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 7535.8 SECONDS ( 125.6 MIN) CPU UTILIZATION: STEP = 99.06%, TOTAL = 102.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308907633 -273.308907633 0.008187689 0.000377766 0.000000000 1.000000000 2 1 0 -273.308923061 -0.000015428 0.016461826 0.000082305 0.000000000 1.000000000 3 2 0 -273.308924675 -0.000001614 0.002011790 0.000022268 0.000000000 1.000000000 4 3 0 -273.308924750 -0.000000075 0.000528864 0.000007644 0.000000000 1.000000000 5 4 0 -273.308924760 -0.000000010 0.000303098 0.000001388 0.000000000 1.000000000 6 5 0 -273.308924760 0.000000000 0.000030345 0.000000675 0.000000000 1.000000000 7 6 0 -273.308924760 0.000000000 0.000014465 0.000000160 0.000000000 1.000000000 8 7 0 -273.308924760 0.000000000 0.000004022 0.000000023 0.000000000 1.000000000 9 8 0 -273.308924760 0.000000000 0.000000400 0.000000010 0.000000000 1.000000000 10 9 0 -273.308924760 0.000000000 0.000000244 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.74 SECONDS ( 1.77 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089247601 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.85 , TOTAL = 7771.6 SECONDS ( 129.5 MIN) WALL CLOCK TIME: STEP = 18.52 , TOTAL = 7554.4 SECONDS ( 125.9 MIN) CPU UTILIZATION: STEP = 96.36%, TOTAL = 102.88% Smallest alpha-alpha delta epsilon is: 0.49062440 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089247601 E(1)= 0.0 E(2)= -1.0707125036 E(MP2)= -274.3796372636 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.15 , TOTAL = 7797.8 SECONDS ( 130.0 MIN) WALL CLOCK TIME: STEP = 25.92 , TOTAL = 7580.3 SECONDS ( 126.3 MIN) CPU UTILIZATION: STEP = 100.88%, TOTAL = 102.87% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.93 , TOTAL = 7821.7 SECONDS ( 130.4 MIN) WALL CLOCK TIME: STEP = 20.73 , TOTAL = 7601.0 SECONDS ( 126.7 MIN) CPU UTILIZATION: STEP = 115.43%, TOTAL = 102.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7821.9 SECONDS ( 130.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7601.1 SECONDS ( 126.7 MIN) CPU UTILIZATION: STEP = 99.65%, TOTAL = 102.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 7842.5 SECONDS ( 130.7 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 7621.3 SECONDS ( 127.0 MIN) CPU UTILIZATION: STEP = 102.13%, TOTAL = 102.90% $VIB IVIB= 2 IATOM= 4 ICOORD= 1 E= -274.3796372636 -1.288765285E-04 5.570187982E-05-3.794864700E-05 7.775217461E-05-4.056442146E-05 -7.710946699E-05 7.831545522E-04 3.273611683E-04 2.622283844E-04-5.571638087E-03 3.017718920E-04-1.215472857E-04 7.454631593E-04-3.769444950E-05-3.472195112E-04 9.428462816E-05-4.492995002E-06 6.200543398E-05 6.109445996E-06-1.424155491E-05 -2.091375278E-05 6.464521427E-06-3.106963025E-05 5.231022797E-05-6.452491331E-06 -2.755024409E-05-1.580937807E-05-5.920949466E-06-4.765925763E-05 3.994830605E-05 6.165784144E-05-7.602822975E-05-1.331399484E-04 1.308986671E-04 3.078364627E-04 1.181287358E-04 2.935627333E-03 6.422922017E-05-1.847330974E-04 8.308483764E-04 -7.785809228E-04 4.633055478E-04-2.102410376E-05 9.560170123E-06 1.096130837E-04 1.020885649E-04 4.371322770E-05-2.937537579E-04-4.671565008E-06-2.418168952E-06 9.171097904E-05 1.866183238E-06-3.136400602E-05 1.855508905E-05-1.380138996E-05 9.807229051E-08 1.789565787E-05-1.409055588E-05-8.261636737E-06-1.004831866E-05 -9.739775731E-06-1.034657490E-05 6.521716743E-06 -8.518091418E-02-2.876039102E-04 8.481579897E-02 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.362001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 7842.5 SECONDS ( 130.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 7621.3 SECONDS ( 127.0 MIN) CPU UTILIZATION: STEP = 134.21%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61930E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6107 - H 21 Z, SHELL 98, AO 245 0.6077 - H 12 Y, SHELL 62, AO 190 0.5946 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5747 - H 9 Z, SHELL 48, AO 156 0.5747 - H 13 Z, SHELL 66, AO 197 0.5663 - H 9 Y, SHELL 48, AO 155 0.5650 - H 13 Y, SHELL 66, AO 196 0.5631 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5494 - H 17 Z, SHELL 82, AO 221 0.5349 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4528 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4369 - C 3 XY, SHELL 18, AO 67 0.4357 - H 14 X, SHELL 70, AO 201 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4339 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4142 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4103 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 3 Y, SHELL 14, AO 50 0.4067 - C 4 Z, SHELL 20, AO 74 0.4006 - C 3 Z, SHELL 14, AO 51 0.3817 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3704 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3662 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3369 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3108 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3029 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2934 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1955 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 16 X, SHELL 78, AO 213 0.1478 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1171 - C 3 YY, SHELL 18, AO 65 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1102 - C 2 YY, SHELL 12, AO 42 0.1102 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9840E-01 - C 6 ZZ, SHELL 36, AO 135 0.9836E-01 - C 4 XX, SHELL 24, AO 87 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9312E-01 - C 3 Y, SHELL 15, AO 54 0.9255E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8615E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8560E-01 - C 5 Z, SHELL 27, AO 101 0.8387E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7689E-01 - C 6 S, SHELL 33, AO 121 0.7609E-01 - C 5 S, SHELL 27, AO 98 0.7608E-01 - C 1 S, SHELL 3, AO 6 0.7545E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7476E-01 - C 11 Z, SHELL 55, AO 171 0.7232E-01 - C 3 S, SHELL 15, AO 52 0.7228E-01 - C 4 Y, SHELL 21, AO 77 0.7205E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6775E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6611E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3145E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2824E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2330E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2322E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2203E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2168E-01 - H 13 S, SHELL 64, AO 193 0.2164E-01 - H 9 S, SHELL 46, AO 152 0.2001E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1607E-01 - C 1 X, SHELL 4, AO 11 0.1536E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1420E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1194E-01 - C 2 Z, SHELL 10, AO 36 0.1188E-01 - C 4 Z, SHELL 22, AO 82 0.1180E-01 - C 6 Z, SHELL 34, AO 128 0.1139E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - H 20 S, SHELL 93, AO 236 0.1120E-01 - H 19 S, SHELL 89, AO 230 0.1106E-01 - C 3 X, SHELL 16, AO 57 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.1104E-01 - C 4 Y, SHELL 22, AO 81 0.8395E-02 - H 18 S, SHELL 85, AO 224 0.8035E-02 - H 7 S, SHELL 39, AO 141 0.8031E-02 - H 15 S, SHELL 73, AO 206 0.7747E-02 - H 14 S, SHELL 69, AO 200 0.7707E-02 - H 10 S, SHELL 51, AO 159 0.7631E-02 - H 17 S, SHELL 81, AO 218 0.7099E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6553E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6526E-02 - H 8 S, SHELL 43, AO 147 0.6214E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3196E-02 - C 1 X, SHELL 5, AO 15 0.3194E-02 - C 5 X, SHELL 29, AO 107 0.2911E-02 - C 6 X, SHELL 35, AO 130 0.2561E-02 - C 2 X, SHELL 11, AO 38 0.2536E-02 - C 4 X, SHELL 23, AO 84 0.2209E-02 - C 6 S, SHELL 34, AO 125 0.2117E-02 - C 5 S, SHELL 28, AO 102 0.2116E-02 - C 1 S, SHELL 4, AO 10 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.2040E-02 - C 4 S, SHELL 22, AO 79 0.1811E-02 - C 3 S, SHELL 16, AO 56 0.1569E-02 - C 6 Z, SHELL 35, AO 132 0.1506E-02 - C 3 X, SHELL 17, AO 61 0.1252E-02 - C 5 Y, SHELL 29, AO 108 0.1247E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.1209E-02 - C 4 Y, SHELL 23, AO 85 0.9441E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.7005E-03 - C 5 Z, SHELL 29, AO 109 0.6992E-03 - C 1 Z, SHELL 5, AO 17 0.5835E-03 - C 3 Y, SHELL 17, AO 62 0.5369E-03 - C 2 Z, SHELL 11, AO 40 0.5317E-03 - C 4 Z, SHELL 23, AO 86 0.2869E-03 - C 3 Z, SHELL 17, AO 63 0.5728E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 2 S, SHELL 11, AO 37 0.3502E-04 - C 4 S, SHELL 23, AO 83 0.3330E-04 - C 3 S, SHELL 17, AO 60 0.3308E-04 - C 5 S, SHELL 29, AO 106 0.3306E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332666211 66561 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 7852.1 SECONDS ( 130.9 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 7631.1 SECONDS ( 127.2 MIN) CPU UTILIZATION: STEP = 98.56%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308885357 -273.308885357 0.004737198 0.000426432 0.000000000 1.000000000 2 1 0 -273.308898670 -0.000013313 0.011852630 0.000070874 0.000000000 1.000000000 3 2 0 -273.308899757 -0.000001087 0.001674906 0.000018983 0.000000000 1.000000000 4 3 0 -273.308899803 -0.000000046 0.000527217 0.000007382 0.000000000 1.000000000 5 4 0 -273.308899809 -0.000000006 0.000213843 0.000001431 0.000000000 1.000000000 6 5 0 -273.308899810 0.000000000 0.000025998 0.000000459 0.000000000 1.000000000 7 6 0 -273.308899810 0.000000000 0.000010138 0.000000160 0.000000000 1.000000000 8 7 0 -273.308899810 0.000000000 0.000002398 0.000000029 0.000000000 1.000000000 9 8 0 -273.308899810 0.000000000 0.000000360 0.000000010 0.000000000 1.000000000 10 9 0 -273.308899810 0.000000000 0.000000180 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.64 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3088998095 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.72 , TOTAL = 7870.8 SECONDS ( 131.2 MIN) WALL CLOCK TIME: STEP = 19.50 , TOTAL = 7650.6 SECONDS ( 127.5 MIN) CPU UTILIZATION: STEP = 95.99%, TOTAL = 102.88% Smallest alpha-alpha delta epsilon is: 0.49009904 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3088998095 E(1)= 0.0 E(2)= -1.0707373170 E(MP2)= -274.3796371266 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.22 , TOTAL = 7897.1 SECONDS ( 131.6 MIN) WALL CLOCK TIME: STEP = 25.55 , TOTAL = 7676.2 SECONDS ( 127.9 MIN) CPU UTILIZATION: STEP = 102.62%, TOTAL = 102.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.18 , TOTAL = 7920.2 SECONDS ( 132.0 MIN) WALL CLOCK TIME: STEP = 21.28 , TOTAL = 7697.4 SECONDS ( 128.3 MIN) CPU UTILIZATION: STEP = 108.94%, TOTAL = 102.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 7920.4 SECONDS ( 132.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7697.6 SECONDS ( 128.3 MIN) CPU UTILIZATION: STEP = 99.20%, TOTAL = 102.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 7941.0 SECONDS ( 132.3 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 7717.7 SECONDS ( 128.6 MIN) CPU UTILIZATION: STEP = 102.06%, TOTAL = 102.89% $VIB IVIB= 2 IATOM= 4 ICOORD= 2 E= -274.3796371266 -1.229353732E-04 2.568503547E-05-2.880450683E-05 2.095519477E-04 3.799149034E-04 9.289339549E-05 1.677872919E-04 1.553370050E-03 5.076285723E-04 4.425739246E-04 -5.448748283E-03 4.346445988E-04-1.492537222E-04 7.689300522E-04-1.963804378E-05 2.072990559E-04-9.931473368E-06-3.619046153E-04 6.416424596E-06-1.729643923E-05 -1.526339009E-05 1.021610711E-05-2.917671172E-05 5.292819441E-05 7.628405398E-06 -3.028195222E-05-9.806602090E-07-2.341820172E-05 2.220434954E-05 1.083872692E-07 9.240700706E-05 1.610189265E-05-5.251626249E-05 3.834053637E-06 3.629771455E-05 -2.628751813E-05 5.162988554E-05 4.956723283E-04-3.324957500E-05-7.909563484E-04 2.175345041E-03-9.191219123E-04-7.949761613E-05 4.754937397E-07 2.554991744E-04 1.118348278E-05 3.690791276E-05 6.375515909E-05 5.844411896E-06-1.062198751E-05 8.240758400E-05-2.243564768E-05 5.295828288E-05-3.591665584E-05-1.400902106E-05 -1.089298766E-05-3.918726456E-06-1.374905747E-05-5.681921384E-06 1.643577140E-07 -1.170101243E-07-1.231298576E-06 7.572441043E-06 -8.117490429E-02-1.868794479E-03 8.542378394E-02 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.584361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 7941.0 SECONDS ( 132.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 7717.8 SECONDS ( 128.6 MIN) CPU UTILIZATION: STEP = 89.85%, TOTAL = 102.89% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.63318E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6174 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6074 - H 12 Y, SHELL 62, AO 190 0.5950 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5929 - H 21 Y, SHELL 98, AO 244 0.5766 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5663 - H 9 Y, SHELL 48, AO 155 0.5658 - H 13 Y, SHELL 66, AO 196 0.5634 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5496 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4541 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4373 - C 5 XZ, SHELL 30, AO 114 0.4372 - C 3 XY, SHELL 18, AO 67 0.4366 - C 4 XZ, SHELL 24, AO 91 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 6 XY, SHELL 36, AO 136 0.4323 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4291 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 5 X, SHELL 26, AO 95 0.4196 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4143 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4112 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4104 - C 4 Y, SHELL 20, AO 73 0.4101 - C 5 Z, SHELL 26, AO 97 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4079 - C 4 Z, SHELL 20, AO 74 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 3 Y, SHELL 14, AO 50 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 2 XY, SHELL 12, AO 44 0.3775 - C 4 XY, SHELL 24, AO 90 0.3759 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3706 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3614 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3386 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3132 - H 21 S, SHELL 95, AO 240 0.3116 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3094 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3054 - H 13 S, SHELL 63, AO 192 0.3029 - H 12 S, SHELL 59, AO 186 0.2980 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2927 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1925 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1906 - H 14 Y, SHELL 70, AO 202 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 16 X, SHELL 78, AO 213 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1475 - H 13 X, SHELL 66, AO 195 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1206 - C 5 ZZ, SHELL 30, AO 112 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1186 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1172 - C 3 YY, SHELL 18, AO 65 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1095 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 4 YY, SHELL 24, AO 88 0.1020 - C 11 XX, SHELL 58, AO 180 0.9887E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9844E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9822E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9424E-01 - C 6 Y, SHELL 33, AO 123 0.9331E-01 - C 3 Y, SHELL 15, AO 54 0.9257E-01 - C 3 XX, SHELL 18, AO 64 0.9154E-01 - C 11 S, SHELL 55, AO 168 0.8675E-01 - C 5 Z, SHELL 27, AO 101 0.8639E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8480E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7695E-01 - C 6 S, SHELL 33, AO 121 0.7613E-01 - C 5 S, SHELL 27, AO 98 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7519E-01 - C 4 S, SHELL 21, AO 75 0.7478E-01 - C 11 Z, SHELL 55, AO 171 0.7236E-01 - C 3 S, SHELL 15, AO 52 0.7205E-01 - C 2 Y, SHELL 9, AO 31 0.7202E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7113E-01 - C 4 Y, SHELL 21, AO 77 0.6781E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6571E-01 - C 4 X, SHELL 21, AO 76 0.6546E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3528E-01 - C 11 X, SHELL 56, AO 173 0.3146E-01 - C 11 Y, SHELL 56, AO 174 0.2824E-01 - H 20 S, SHELL 92, AO 235 0.2824E-01 - H 19 S, SHELL 88, AO 229 0.2686E-01 - H 21 S, SHELL 96, AO 241 0.2335E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2269E-01 - H 14 S, SHELL 68, AO 199 0.2207E-01 - H 17 S, SHELL 80, AO 217 0.2175E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2160E-01 - H 13 S, SHELL 64, AO 193 0.2001E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1645E-01 - C 6 X, SHELL 34, AO 126 0.1621E-01 - C 5 X, SHELL 28, AO 103 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1534E-01 - C 11 Y, SHELL 57, AO 178 0.1529E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1363E-01 - C 5 Z, SHELL 28, AO 105 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1296E-01 - C 5 Y, SHELL 28, AO 104 0.1295E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1208E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 2 Z, SHELL 10, AO 36 0.1185E-01 - C 6 Z, SHELL 34, AO 128 0.1137E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1107E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1101E-01 - C 4 Y, SHELL 22, AO 81 0.8391E-02 - H 18 S, SHELL 85, AO 224 0.8057E-02 - H 15 S, SHELL 73, AO 206 0.8042E-02 - H 7 S, SHELL 39, AO 141 0.7699E-02 - H 10 S, SHELL 51, AO 159 0.7676E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7120E-02 - C 3 Z, SHELL 16, AO 59 0.6969E-02 - H 21 S, SHELL 97, AO 242 0.6548E-02 - H 9 S, SHELL 47, AO 153 0.6547E-02 - H 13 S, SHELL 65, AO 194 0.6537E-02 - H 16 S, SHELL 77, AO 212 0.6530E-02 - H 8 S, SHELL 43, AO 147 0.6222E-02 - H 12 S, SHELL 61, AO 188 0.3810E-02 - C 11 S, SHELL 56, AO 172 0.3235E-02 - C 5 X, SHELL 29, AO 107 0.3207E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2564E-02 - C 4 X, SHELL 23, AO 84 0.2554E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2136E-02 - C 5 S, SHELL 28, AO 102 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2055E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1818E-02 - C 3 S, SHELL 16, AO 56 0.1574E-02 - C 6 Z, SHELL 35, AO 132 0.1512E-02 - C 3 X, SHELL 17, AO 61 0.1252E-02 - C 5 Y, SHELL 29, AO 108 0.1251E-02 - C 1 Y, SHELL 5, AO 16 0.1221E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9425E-03 - C 11 Z, SHELL 57, AO 179 0.9219E-03 - C 6 Y, SHELL 35, AO 131 0.7043E-03 - C 5 Z, SHELL 29, AO 109 0.6992E-03 - C 1 Z, SHELL 5, AO 17 0.5815E-03 - C 3 Y, SHELL 17, AO 62 0.5423E-03 - C 4 Z, SHELL 23, AO 86 0.5377E-03 - C 2 Z, SHELL 11, AO 40 0.2880E-03 - C 3 Z, SHELL 17, AO 63 0.5718E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3545E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3350E-04 - C 5 S, SHELL 29, AO 106 0.3342E-04 - C 3 S, SHELL 17, AO 60 0.3322E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332621358 66552 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 7950.6 SECONDS ( 132.5 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 7727.5 SECONDS ( 128.8 MIN) CPU UTILIZATION: STEP = 99.35%, TOTAL = 102.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308965170 -273.308965170 0.010185884 0.000417866 0.000000000 1.000000000 2 1 0 -273.308977792 -0.000012622 0.005233827 0.000067484 0.000000000 1.000000000 3 2 0 -273.308978714 -0.000000922 0.001020560 0.000021183 0.000000000 1.000000000 4 3 0 -273.308978760 -0.000000046 0.000533205 0.000005468 0.000000000 1.000000000 5 4 0 -273.308978765 -0.000000005 0.000184735 0.000001455 0.000000000 1.000000000 6 5 0 -273.308978765 0.000000000 0.000005550 0.000000427 0.000000000 1.000000000 7 6 0 -273.308978765 0.000000000 0.000016889 0.000000130 0.000000000 1.000000000 8 7 0 -273.308978765 0.000000000 0.000005083 0.000000028 0.000000000 1.000000000 9 8 0 -273.308978765 0.000000000 0.000000284 0.000000011 0.000000000 1.000000000 10 9 0 -273.308978765 0.000000000 0.000000554 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.39 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089787654 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.50 , TOTAL = 7969.1 SECONDS ( 132.8 MIN) WALL CLOCK TIME: STEP = 18.89 , TOTAL = 7746.4 SECONDS ( 129.1 MIN) CPU UTILIZATION: STEP = 97.95%, TOTAL = 102.88% Smallest alpha-alpha delta epsilon is: 0.49088209 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089787654 E(1)= 0.0 E(2)= -1.0706610805 E(MP2)= -274.3796398459 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.32 , TOTAL = 7995.5 SECONDS ( 133.3 MIN) WALL CLOCK TIME: STEP = 25.76 , TOTAL = 7772.1 SECONDS ( 129.5 MIN) CPU UTILIZATION: STEP = 102.15%, TOTAL = 102.87% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.46 , TOTAL = 8018.9 SECONDS ( 133.6 MIN) WALL CLOCK TIME: STEP = 20.40 , TOTAL = 7792.5 SECONDS ( 129.9 MIN) CPU UTILIZATION: STEP = 115.03%, TOTAL = 102.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8019.1 SECONDS ( 133.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7792.7 SECONDS ( 129.9 MIN) CPU UTILIZATION: STEP = 99.33%, TOTAL = 102.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.55 , TOTAL = 8039.6 SECONDS ( 134.0 MIN) WALL CLOCK TIME: STEP = 20.15 , TOTAL = 7812.8 SECONDS ( 130.2 MIN) CPU UTILIZATION: STEP = 101.98%, TOTAL = 102.90% $VIB IVIB= 2 IATOM= 4 ICOORD= 3 E= -274.3796398459 -1.358836086E-04 5.349016802E-05-4.154139391E-05 6.260749236E-05-6.365914763E-05 -1.203998090E-04 1.596781215E-05 3.708227810E-04 1.074308038E-03 2.585433943E-05 4.548265154E-04-4.905433230E-03-4.561713585E-04-4.125634041E-05 1.826648094E-03 9.670322567E-05-7.195567110E-05 1.515912058E-04 7.903584904E-06-7.555232174E-06 -1.777199325E-05 8.224388052E-06-2.982081461E-05 5.394539446E-05-3.052631729E-06 -1.282032591E-05-1.400369358E-05 3.057410195E-06-5.592093595E-05 4.598072689E-05 2.093757505E-04 3.105444584E-04 1.285921174E-04-5.189194645E-06 1.548974914E-05 -3.172215141E-05-1.743807541E-04-5.690140759E-06 4.537924468E-04 4.305632940E-04 -9.596248741E-04 1.018263084E-03-4.982765688E-05-2.782889733E-06 1.239054092E-04 6.453244941E-06 2.993221304E-05 1.022645152E-04-5.721061345E-06 1.613908537E-05 7.006853268E-05 1.699898909E-06-1.604561535E-05-2.028937767E-06-1.070788859E-05 6.193117307E-06-2.040645074E-06-3.332717539E-05 8.431483698E-06 8.528537968E-05 5.850889137E-06 1.262417271E-06 2.969086014E-07 -8.159526558E-02 7.681090240E-04 8.464098776E-02 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.416642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8039.6 SECONDS ( 134.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 7812.9 SECONDS ( 130.2 MIN) CPU UTILIZATION: STEP = 44.62%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61734E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6324 - H 17 Y, SHELL 82, AO 220 0.6174 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5911 - H 16 Z, SHELL 78, AO 215 0.5753 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5666 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 8 Y, SHELL 44, AO 149 0.5608 - H 16 Y, SHELL 78, AO 214 0.5498 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4327 - C 5 XZ, SHELL 30, AO 114 0.4327 - C 6 XY, SHELL 36, AO 136 0.4325 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4313 - H 15 X, SHELL 74, AO 207 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4191 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4124 - C 6 Z, SHELL 32, AO 120 0.4115 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4097 - C 5 Z, SHELL 26, AO 97 0.4093 - C 6 Y, SHELL 32, AO 119 0.4092 - C 1 Z, SHELL 2, AO 5 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4072 - C 4 Z, SHELL 20, AO 74 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3812 - C 4 XY, SHELL 24, AO 90 0.3754 - C 1 XY, SHELL 6, AO 21 0.3739 - C 5 XY, SHELL 30, AO 113 0.3728 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3612 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3547 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3117 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3054 - H 16 S, SHELL 75, AO 210 0.3030 - H 12 S, SHELL 59, AO 186 0.3008 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2930 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1942 - H 15 Y, SHELL 74, AO 208 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1447 - H 16 X, SHELL 78, AO 213 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1203 - C 6 YY, SHELL 36, AO 134 0.1199 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1178 - C 4 ZZ, SHELL 24, AO 89 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1101 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9845E-01 - C 6 ZZ, SHELL 36, AO 135 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9784E-01 - C 6 XX, SHELL 36, AO 133 0.9773E-01 - C 5 XX, SHELL 30, AO 110 0.9465E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8629E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8403E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7694E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7606E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7271E-01 - C 5 Y, SHELL 27, AO 100 0.7236E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6653E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 6 X, SHELL 33, AO 122 0.6593E-01 - C 4 X, SHELL 21, AO 76 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6397E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3535E-01 - C 11 X, SHELL 56, AO 173 0.3152E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2342E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2134E-01 - H 16 S, SHELL 76, AO 211 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1638E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1581E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1529E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1422E-01 - C 4 X, SHELL 22, AO 80 0.1368E-01 - C 5 Z, SHELL 28, AO 105 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1312E-01 - C 5 Y, SHELL 28, AO 104 0.1293E-01 - C 1 Y, SHELL 4, AO 12 0.1290E-01 - C 11 X, SHELL 57, AO 177 0.1200E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1186E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1110E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8367E-02 - H 18 S, SHELL 85, AO 224 0.8042E-02 - H 7 S, SHELL 39, AO 141 0.7987E-02 - H 15 S, SHELL 73, AO 206 0.7707E-02 - H 10 S, SHELL 51, AO 159 0.7689E-02 - H 14 S, SHELL 69, AO 200 0.7624E-02 - H 17 S, SHELL 81, AO 218 0.7112E-02 - C 3 Z, SHELL 16, AO 59 0.6978E-02 - H 21 S, SHELL 97, AO 242 0.6547E-02 - H 13 S, SHELL 65, AO 194 0.6547E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6455E-02 - H 16 S, SHELL 77, AO 212 0.6223E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3207E-02 - C 1 X, SHELL 5, AO 15 0.3146E-02 - C 5 X, SHELL 29, AO 107 0.2901E-02 - C 6 X, SHELL 35, AO 130 0.2561E-02 - C 2 X, SHELL 11, AO 38 0.2549E-02 - C 4 X, SHELL 23, AO 84 0.2219E-02 - C 6 S, SHELL 34, AO 125 0.2123E-02 - C 5 S, SHELL 28, AO 102 0.2118E-02 - C 1 S, SHELL 4, AO 10 0.2057E-02 - C 4 S, SHELL 22, AO 79 0.2046E-02 - C 2 S, SHELL 10, AO 33 0.1822E-02 - C 3 S, SHELL 16, AO 56 0.1576E-02 - C 6 Z, SHELL 35, AO 132 0.1518E-02 - C 3 X, SHELL 17, AO 61 0.1257E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1225E-02 - C 4 Y, SHELL 23, AO 85 0.1219E-02 - C 2 Y, SHELL 11, AO 39 0.9431E-03 - C 11 Z, SHELL 57, AO 179 0.9266E-03 - C 6 Y, SHELL 35, AO 131 0.7068E-03 - C 5 Z, SHELL 29, AO 109 0.6996E-03 - C 1 Z, SHELL 5, AO 17 0.5860E-03 - C 3 Y, SHELL 17, AO 62 0.5414E-03 - C 4 Z, SHELL 23, AO 86 0.5379E-03 - C 2 Z, SHELL 11, AO 40 0.2863E-03 - C 3 Z, SHELL 17, AO 63 0.5719E-04 - C 11 S, SHELL 57, AO 176 0.4444E-04 - C 6 S, SHELL 35, AO 129 0.3537E-04 - C 4 S, SHELL 23, AO 83 0.3520E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3308E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332673371 66564 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.70 , TOTAL = 8049.3 SECONDS ( 134.2 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 7822.6 SECONDS ( 130.4 MIN) CPU UTILIZATION: STEP = 99.61%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308956624 -273.308956624 0.023024609 0.000343467 0.000000000 1.000000000 2 1 0 -273.308971613 -0.000014989 0.006953151 0.000081951 0.000000000 1.000000000 3 2 0 -273.308973152 -0.000001539 0.002649774 0.000020147 0.000000000 1.000000000 4 3 0 -273.308973220 -0.000000068 0.000313789 0.000008595 0.000000000 1.000000000 5 4 0 -273.308973229 -0.000000009 0.000165234 0.000001486 0.000000000 1.000000000 6 5 0 -273.308973229 0.000000000 0.000029521 0.000000608 0.000000000 1.000000000 7 6 0 -273.308973229 0.000000000 0.000010078 0.000000160 0.000000000 1.000000000 8 7 0 -273.308973229 0.000000000 0.000003562 0.000000026 0.000000000 1.000000000 9 8 0 -273.308973229 0.000000000 0.000000544 0.000000010 0.000000000 1.000000000 10 9 0 -273.308973229 0.000000000 0.000000128 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.11 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089732292 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.17 , TOTAL = 8067.5 SECONDS ( 134.5 MIN) WALL CLOCK TIME: STEP = 19.40 , TOTAL = 7842.0 SECONDS ( 130.7 MIN) CPU UTILIZATION: STEP = 93.68%, TOTAL = 102.88% Smallest alpha-alpha delta epsilon is: 0.48983999 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089732292 E(1)= 0.0 E(2)= -1.0706605341 E(MP2)= -274.3796337632 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.13 , TOTAL = 8093.6 SECONDS ( 134.9 MIN) WALL CLOCK TIME: STEP = 25.36 , TOTAL = 7867.4 SECONDS ( 131.1 MIN) CPU UTILIZATION: STEP = 103.05%, TOTAL = 102.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.81 , TOTAL = 8117.4 SECONDS ( 135.3 MIN) WALL CLOCK TIME: STEP = 20.87 , TOTAL = 7888.2 SECONDS ( 131.5 MIN) CPU UTILIZATION: STEP = 114.07%, TOTAL = 102.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8117.6 SECONDS ( 135.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7888.4 SECONDS ( 131.5 MIN) CPU UTILIZATION: STEP = 98.22%, TOTAL = 102.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 8138.2 SECONDS ( 135.6 MIN) WALL CLOCK TIME: STEP = 20.25 , TOTAL = 7908.6 SECONDS ( 131.8 MIN) CPU UTILIZATION: STEP = 101.92%, TOTAL = 102.90% $VIB IVIB= 2 IATOM= 5 ICOORD= 1 E= -274.3796337632 -1.801495741E-04 1.438725864E-04-9.165348347E-05 1.235793237E-04 4.283534110E-05 -2.481065080E-05-2.013184619E-04-2.631615605E-05 1.915641602E-04 1.027357040E-03 -5.163436243E-05-3.427780927E-04-6.029927838E-03-3.593361447E-04-1.349849016E-04 1.094872364E-03-3.538990731E-04 1.274435122E-04 1.231313830E-05 2.064355300E-05 -5.053325690E-06 3.368373365E-06-1.775011365E-05 4.940746369E-05-2.940869696E-06 -1.357851071E-05-1.107830590E-05-1.060979952E-05-1.143476218E-05 3.080158422E-05 1.078403208E-04 3.434760832E-05-8.276345745E-05-1.630515743E-06 1.256422927E-05 -2.992102685E-05 8.706349871E-05-1.981249894E-06-3.578267718E-04-4.095546271E-05 1.608656904E-05 1.570680843E-04 8.734678056E-04 8.126294502E-04 4.130507446E-04 3.096369094E-03-3.999657095E-05-1.315941233E-04 1.195516388E-04-3.054826287E-04 2.332835365E-04-3.167274969E-05 9.266624465E-05-5.011802759E-05-1.424758843E-05 -2.823019292E-07 9.837083491E-06-2.497291454E-05 5.023034917E-06 2.991967325E-05 -7.356822566E-06 1.023258505E-06 2.020632299E-05 -8.516876445E-02 1.480937954E-04 8.546311698E-02 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.371804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8138.2 SECONDS ( 135.6 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 7908.7 SECONDS ( 131.8 MIN) CPU UTILIZATION: STEP = 90.16%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62346E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6317 - H 17 Y, SHELL 82, AO 220 0.6170 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5944 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5749 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5631 - H 8 Y, SHELL 44, AO 149 0.5618 - H 16 Y, SHELL 78, AO 214 0.5492 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4815 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4364 - H 15 X, SHELL 74, AO 207 0.4358 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 7 X, SHELL 40, AO 142 0.4316 - H 14 X, SHELL 70, AO 201 0.4314 - H 10 X, SHELL 52, AO 160 0.4307 - C 6 XY, SHELL 36, AO 136 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4193 - C 5 X, SHELL 26, AO 95 0.4184 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4120 - C 6 Z, SHELL 32, AO 120 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4105 - C 5 Y, SHELL 26, AO 96 0.4092 - C 1 Z, SHELL 2, AO 5 0.4091 - C 5 Z, SHELL 26, AO 97 0.4087 - C 6 XZ, SHELL 36, AO 137 0.4085 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3759 - C 5 XY, SHELL 30, AO 113 0.3754 - H 15 Z, SHELL 74, AO 209 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3613 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3520 - C 11 XY, SHELL 58, AO 183 0.3508 - C 6 YZ, SHELL 36, AO 138 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3124 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3114 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3074 - H 17 S, SHELL 79, AO 216 0.3066 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2983 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1950 - H 15 Y, SHELL 74, AO 208 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 16 X, SHELL 78, AO 213 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1325 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1195 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9887E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9837E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9782E-01 - C 6 XX, SHELL 36, AO 133 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9344E-01 - C 6 Y, SHELL 33, AO 123 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8645E-01 - C 3 Z, SHELL 15, AO 55 0.8584E-01 - C 5 Z, SHELL 27, AO 101 0.8561E-01 - C 1 Z, SHELL 3, AO 9 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.8365E-01 - C 4 Z, SHELL 21, AO 78 0.7690E-01 - C 6 S, SHELL 33, AO 121 0.7628E-01 - C 5 S, SHELL 27, AO 98 0.7608E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7236E-01 - C 3 S, SHELL 15, AO 52 0.7217E-01 - C 5 Y, SHELL 27, AO 100 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7195E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6624E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6581E-01 - C 6 X, SHELL 33, AO 122 0.6553E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3535E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2366E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2321E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2202E-01 - H 17 S, SHELL 80, AO 217 0.2177E-01 - H 16 S, SHELL 76, AO 211 0.2170E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2002E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1634E-01 - C 6 X, SHELL 34, AO 126 0.1608E-01 - C 1 X, SHELL 4, AO 11 0.1603E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1521E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1426E-01 - C 2 X, SHELL 10, AO 34 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1347E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 1 Y, SHELL 4, AO 12 0.1288E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1179E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.8360E-02 - H 18 S, SHELL 85, AO 224 0.8084E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7703E-02 - H 14 S, SHELL 69, AO 200 0.7702E-02 - H 10 S, SHELL 51, AO 159 0.7616E-02 - H 17 S, SHELL 81, AO 218 0.7108E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6522E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3206E-02 - C 1 X, SHELL 5, AO 15 0.3179E-02 - C 5 X, SHELL 29, AO 107 0.2873E-02 - C 6 X, SHELL 35, AO 130 0.2554E-02 - C 4 X, SHELL 23, AO 84 0.2554E-02 - C 2 X, SHELL 11, AO 38 0.2196E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2111E-02 - C 5 S, SHELL 28, AO 102 0.2049E-02 - C 4 S, SHELL 22, AO 79 0.2048E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1558E-02 - C 6 Z, SHELL 35, AO 132 0.1519E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1238E-02 - C 5 Y, SHELL 29, AO 108 0.1226E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9418E-03 - C 11 Z, SHELL 57, AO 179 0.9181E-03 - C 6 Y, SHELL 35, AO 131 0.6976E-03 - C 1 Z, SHELL 5, AO 17 0.6916E-03 - C 5 Z, SHELL 29, AO 109 0.5852E-03 - C 3 Y, SHELL 17, AO 62 0.5390E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2860E-03 - C 3 Z, SHELL 17, AO 63 0.5709E-04 - C 11 S, SHELL 57, AO 176 0.4379E-04 - C 6 S, SHELL 35, AO 129 0.3525E-04 - C 4 S, SHELL 23, AO 83 0.3524E-04 - C 2 S, SHELL 11, AO 37 0.3354E-04 - C 3 S, SHELL 17, AO 60 0.3318E-04 - C 1 S, SHELL 5, AO 14 0.3291E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332633717 66555 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 8147.9 SECONDS ( 135.8 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 7918.4 SECONDS ( 132.0 MIN) CPU UTILIZATION: STEP = 99.28%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308893872 -273.308893872 0.005420377 0.000385258 0.000000000 1.000000000 2 1 0 -273.308906929 -0.000013058 0.007488570 0.000079468 0.000000000 1.000000000 3 2 0 -273.308908010 -0.000001080 0.000479383 0.000017724 0.000000000 1.000000000 4 3 0 -273.308908056 -0.000000047 0.000482132 0.000007550 0.000000000 1.000000000 5 4 0 -273.308908062 -0.000000005 0.000139219 0.000001766 0.000000000 1.000000000 6 5 0 -273.308908062 0.000000000 0.000011529 0.000000381 0.000000000 1.000000000 7 6 0 -273.308908062 0.000000000 0.000009864 0.000000126 0.000000000 1.000000000 8 7 0 -273.308908062 0.000000000 0.000001863 0.000000026 0.000000000 1.000000000 9 8 0 -273.308908062 0.000000000 0.000000231 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.68 SECONDS ( 1.85 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089080620 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.74 , TOTAL = 8164.6 SECONDS ( 136.1 MIN) WALL CLOCK TIME: STEP = 17.14 , TOTAL = 7935.5 SECONDS ( 132.3 MIN) CPU UTILIZATION: STEP = 97.69%, TOTAL = 102.89% Smallest alpha-alpha delta epsilon is: 0.48994654 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089080620 E(1)= 0.0 E(2)= -1.0707286465 E(MP2)= -274.3796367085 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.57 , TOTAL = 8191.2 SECONDS ( 136.5 MIN) WALL CLOCK TIME: STEP = 25.75 , TOTAL = 7961.3 SECONDS ( 132.7 MIN) CPU UTILIZATION: STEP = 103.18%, TOTAL = 102.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.43 , TOTAL = 8212.6 SECONDS ( 136.9 MIN) WALL CLOCK TIME: STEP = 19.61 , TOTAL = 7980.9 SECONDS ( 133.0 MIN) CPU UTILIZATION: STEP = 109.29%, TOTAL = 102.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8212.8 SECONDS ( 136.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7981.0 SECONDS ( 133.0 MIN) CPU UTILIZATION: STEP = 99.45%, TOTAL = 102.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 8233.4 SECONDS ( 137.2 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 8001.2 SECONDS ( 133.4 MIN) CPU UTILIZATION: STEP = 101.93%, TOTAL = 102.90% $VIB IVIB= 2 IATOM= 5 ICOORD= 2 E= -274.3796367085 -2.250268033E-04 3.684735290E-04-1.452636033E-04 1.116885704E-04 2.960910698E-05 -3.253009202E-05-2.501337838E-04-3.642501524E-05 3.644370944E-04 1.420762607E-04 7.743419527E-04-1.435723858E-05-4.304216516E-04-5.518463335E-03-4.858265163E-04 -2.216806871E-04 1.608767965E-03-5.042025893E-04 2.162874294E-05 2.382284383E-05 5.137622553E-06 4.943087816E-07-4.826704215E-05 4.002173683E-05-3.199655119E-06 -1.270746710E-05-1.349322990E-05-9.097191229E-06-1.543307348E-05 2.531715485E-05 1.135323366E-04 5.994483110E-05-7.608697612E-05-5.176291421E-06-1.997873892E-07 -4.238033372E-05-5.908002913E-06 1.895263838E-05-2.323577084E-05 7.235533591E-05 -4.839299374E-06-2.482141233E-04 8.028893299E-04 2.211776631E-03 9.209133968E-04 -6.693751560E-05 5.218950989E-04 7.397493187E-05-1.237258215E-06 2.091704372E-05 7.142909403E-05-1.031263421E-05-1.988070594E-06 1.052611628E-05-1.222512965E-05 -3.131486812E-06 1.560374582E-05-2.002815157E-05 1.208268423E-06 4.053308331E-05 -3.280129008E-06 1.744667778E-06 1.769649437E-05 -8.181979114E-02-2.047572854E-03 8.510851165E-02 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.213999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8233.4 SECONDS ( 137.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8001.2 SECONDS ( 133.4 MIN) CPU UTILIZATION: STEP = 89.42%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61000E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6323 - H 17 Y, SHELL 82, AO 220 0.6177 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5946 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5923 - H 16 Z, SHELL 78, AO 215 0.5748 - H 9 Z, SHELL 48, AO 156 0.5743 - H 13 Z, SHELL 66, AO 197 0.5663 - H 9 Y, SHELL 48, AO 155 0.5662 - H 13 Y, SHELL 66, AO 196 0.5638 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5494 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4818 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4346 - C 6 XY, SHELL 36, AO 136 0.4345 - H 15 X, SHELL 74, AO 207 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4313 - H 14 X, SHELL 70, AO 201 0.4312 - C 5 XZ, SHELL 30, AO 114 0.4306 - C 4 XZ, SHELL 24, AO 91 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 4 X, SHELL 20, AO 72 0.4188 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4116 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4108 - C 4 Y, SHELL 20, AO 73 0.4101 - C 6 XZ, SHELL 36, AO 137 0.4094 - C 6 Y, SHELL 32, AO 119 0.4092 - C 1 Z, SHELL 2, AO 5 0.4081 - C 5 Z, SHELL 26, AO 97 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4060 - C 4 Z, SHELL 20, AO 74 0.4008 - C 3 Z, SHELL 14, AO 51 0.3812 - C 2 XY, SHELL 12, AO 44 0.3808 - C 4 XY, SHELL 24, AO 90 0.3791 - C 5 XY, SHELL 30, AO 113 0.3755 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3700 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3609 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3539 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3132 - H 21 S, SHELL 95, AO 240 0.3120 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3098 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3029 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2926 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1947 - H 15 Y, SHELL 74, AO 208 0.1929 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1924 - H 7 Y, SHELL 40, AO 143 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1481 - H 16 X, SHELL 78, AO 213 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 13 X, SHELL 66, AO 195 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1204 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1182 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1163 - C 4 ZZ, SHELL 24, AO 89 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 5 YY, SHELL 30, AO 111 0.1103 - C 2 YY, SHELL 12, AO 42 0.1102 - C 4 YY, SHELL 24, AO 88 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9897E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9844E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9831E-01 - C 4 XX, SHELL 24, AO 87 0.9787E-01 - C 6 XX, SHELL 36, AO 133 0.9478E-01 - C 6 Y, SHELL 33, AO 123 0.9384E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9155E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8441E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8258E-01 - C 4 Z, SHELL 21, AO 78 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7619E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7293E-01 - C 5 Y, SHELL 27, AO 100 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7203E-01 - C 4 Y, SHELL 21, AO 77 0.7198E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6649E-01 - C 6 Z, SHELL 33, AO 124 0.6601E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6583E-01 - C 4 X, SHELL 21, AO 76 0.6558E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2350E-01 - H 15 S, SHELL 72, AO 205 0.2333E-01 - H 7 S, SHELL 38, AO 140 0.2326E-01 - H 18 S, SHELL 84, AO 223 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2285E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2176E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2163E-01 - H 13 S, SHELL 64, AO 193 0.2002E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1651E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1607E-01 - C 5 X, SHELL 28, AO 103 0.1535E-01 - C 11 Y, SHELL 57, AO 178 0.1533E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1417E-01 - C 4 X, SHELL 22, AO 80 0.1356E-01 - C 1 Z, SHELL 4, AO 13 0.1339E-01 - C 5 Z, SHELL 28, AO 105 0.1300E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1290E-01 - C 11 X, SHELL 57, AO 177 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1188E-01 - C 4 Z, SHELL 22, AO 82 0.1181E-01 - C 6 Z, SHELL 34, AO 128 0.1140E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1106E-01 - C 4 Y, SHELL 22, AO 81 0.8393E-02 - H 18 S, SHELL 85, AO 224 0.8061E-02 - H 15 S, SHELL 73, AO 206 0.8046E-02 - H 7 S, SHELL 39, AO 141 0.7702E-02 - H 10 S, SHELL 51, AO 159 0.7687E-02 - H 14 S, SHELL 69, AO 200 0.7638E-02 - H 17 S, SHELL 81, AO 218 0.7100E-02 - C 3 Z, SHELL 16, AO 59 0.6972E-02 - H 21 S, SHELL 97, AO 242 0.6547E-02 - H 9 S, SHELL 47, AO 153 0.6542E-02 - H 13 S, SHELL 65, AO 194 0.6530E-02 - H 8 S, SHELL 43, AO 147 0.6520E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3809E-02 - C 11 S, SHELL 56, AO 172 0.3211E-02 - C 1 X, SHELL 5, AO 15 0.3184E-02 - C 5 X, SHELL 29, AO 107 0.2915E-02 - C 6 X, SHELL 35, AO 130 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2525E-02 - C 4 X, SHELL 23, AO 84 0.2217E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2112E-02 - C 5 S, SHELL 28, AO 102 0.2049E-02 - C 2 S, SHELL 10, AO 33 0.2036E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.1221E-02 - C 4 Y, SHELL 23, AO 85 0.9416E-03 - C 11 Z, SHELL 57, AO 179 0.9266E-03 - C 6 Y, SHELL 35, AO 131 0.6993E-03 - C 1 Z, SHELL 5, AO 17 0.6883E-03 - C 5 Z, SHELL 29, AO 109 0.5837E-03 - C 3 Y, SHELL 17, AO 62 0.5380E-03 - C 2 Z, SHELL 11, AO 40 0.5308E-03 - C 4 Z, SHELL 23, AO 86 0.2866E-03 - C 3 Z, SHELL 17, AO 63 0.5710E-04 - C 11 S, SHELL 57, AO 176 0.4445E-04 - C 6 S, SHELL 35, AO 129 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3475E-04 - C 4 S, SHELL 23, AO 83 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3319E-04 - C 1 S, SHELL 5, AO 14 0.3278E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332674100 66564 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 8243.0 SECONDS ( 137.4 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 8011.0 SECONDS ( 133.5 MIN) CPU UTILIZATION: STEP = 99.12%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308917957 -273.308917957 0.004181591 0.000441787 0.000000000 1.000000000 2 1 0 -273.308930535 -0.000012578 0.006770080 0.000072354 0.000000000 1.000000000 3 2 0 -273.308931464 -0.000000928 0.001258751 0.000020014 0.000000000 1.000000000 4 3 0 -273.308931510 -0.000000046 0.000449650 0.000005089 0.000000000 1.000000000 5 4 0 -273.308931514 -0.000000004 0.000114398 0.000001435 0.000000000 1.000000000 6 5 0 -273.308931514 0.000000000 0.000009225 0.000000341 0.000000000 1.000000000 7 6 0 -273.308931514 0.000000000 0.000009907 0.000000183 0.000000000 1.000000000 8 7 0 -273.308931514 0.000000000 0.000002526 0.000000027 0.000000000 1.000000000 9 8 0 -273.308931514 0.000000000 0.000000403 0.000000011 0.000000000 1.000000000 10 9 0 -273.308931514 0.000000000 0.000000319 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.43 SECONDS ( 1.74 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089315143 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.50 , TOTAL = 8260.5 SECONDS ( 137.7 MIN) WALL CLOCK TIME: STEP = 18.09 , TOTAL = 8029.1 SECONDS ( 133.8 MIN) CPU UTILIZATION: STEP = 96.74%, TOTAL = 102.88% Smallest alpha-alpha delta epsilon is: 0.48962490 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089315143 E(1)= 0.0 E(2)= -1.0707084383 E(MP2)= -274.3796399526 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.07 , TOTAL = 8286.6 SECONDS ( 138.1 MIN) WALL CLOCK TIME: STEP = 25.44 , TOTAL = 8054.5 SECONDS ( 134.2 MIN) CPU UTILIZATION: STEP = 102.48%, TOTAL = 102.88% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.88 , TOTAL = 8310.5 SECONDS ( 138.5 MIN) WALL CLOCK TIME: STEP = 21.02 , TOTAL = 8075.5 SECONDS ( 134.6 MIN) CPU UTILIZATION: STEP = 113.61%, TOTAL = 102.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8310.6 SECONDS ( 138.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8075.7 SECONDS ( 134.6 MIN) CPU UTILIZATION: STEP = 99.12%, TOTAL = 102.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 8331.2 SECONDS ( 138.9 MIN) WALL CLOCK TIME: STEP = 20.21 , TOTAL = 8095.9 SECONDS ( 134.9 MIN) CPU UTILIZATION: STEP = 101.90%, TOTAL = 102.91% $VIB IVIB= 2 IATOM= 5 ICOORD= 3 E= -274.3796399526 -1.895930729E-04 1.589522011E-04-1.299182355E-04 1.162540762E-04 4.800203186E-05 -3.682784714E-05-1.999149709E-04 3.319060820E-05 2.691074902E-04-1.965299610E-04 -3.417819613E-05 1.898419717E-03-2.391661275E-04-5.326653290E-04-4.900943331E-03 3.278192450E-04-4.432343513E-04 9.961595604E-04 1.974562308E-05 3.084215798E-05 -4.986659028E-06 5.457851372E-06-3.114565344E-05 5.079136973E-05-2.602103464E-06 -1.424733676E-05-1.089557266E-05-9.554535839E-06-1.922424598E-05 3.215710561E-05 9.911017241E-05 2.877376151E-05-9.143500253E-05-5.552642176E-06-5.003202727E-06 -4.973655738E-05-3.945633090E-06 1.649959707E-05 3.448015777E-05-7.009045215E-05 2.891947013E-05 1.734879859E-04 4.467427880E-04 9.698176412E-04 9.652386722E-04 -1.760470131E-04 5.426281081E-05 5.331431484E-04-8.791451560E-06-2.703223702E-06 8.659913986E-05 1.252238899E-04-2.834726323E-04 1.302491595E-04-1.358734835E-05 -2.531143805E-06 1.089085345E-05-2.183936355E-05-2.933073248E-06 2.368332070E-05 -3.138970232E-06 2.078109588E-06 2.033552287E-05 -8.157874248E-02-4.811242753E-04 8.335218611E-02 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.542292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8331.3 SECONDS ( 138.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8095.9 SECONDS ( 134.9 MIN) CPU UTILIZATION: STEP = 89.50%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62905E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6351 - H 17 Y, SHELL 82, AO 220 0.6152 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5942 - H 16 Z, SHELL 78, AO 215 0.5942 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5662 - H 9 Y, SHELL 48, AO 155 0.5627 - H 16 Y, SHELL 78, AO 214 0.5627 - H 8 Y, SHELL 44, AO 149 0.5515 - H 17 Z, SHELL 82, AO 221 0.5350 - H 12 Z, SHELL 62, AO 191 0.4831 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4351 - C 1 XZ, SHELL 6, AO 22 0.4351 - C 5 XZ, SHELL 30, AO 114 0.4341 - C 6 XY, SHELL 36, AO 136 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4189 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4125 - C 6 XZ, SHELL 36, AO 137 0.4119 - C 6 Z, SHELL 32, AO 120 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4107 - C 5 Y, SHELL 26, AO 96 0.4107 - C 1 Y, SHELL 2, AO 4 0.4091 - C 5 Z, SHELL 26, AO 97 0.4091 - C 1 Z, SHELL 2, AO 5 0.4084 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3755 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3520 - C 11 XY, SHELL 58, AO 183 0.3500 - C 6 YZ, SHELL 36, AO 138 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3113 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3086 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2966 - C 5 YZ, SHELL 30, AO 115 0.2966 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1521 - H 18 Z, SHELL 86, AO 227 0.1496 - H 17 X, SHELL 82, AO 219 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1325 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1194 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1092 - C 5 YY, SHELL 30, AO 111 0.1092 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9899E-01 - C 6 XX, SHELL 36, AO 133 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9783E-01 - C 6 ZZ, SHELL 36, AO 135 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9340E-01 - C 6 Y, SHELL 33, AO 123 0.9260E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8551E-01 - C 5 Z, SHELL 27, AO 101 0.8550E-01 - C 1 Z, SHELL 3, AO 9 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7697E-01 - C 6 S, SHELL 33, AO 121 0.7608E-01 - C 1 S, SHELL 3, AO 6 0.7608E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7242E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7171E-01 - C 5 Y, SHELL 27, AO 100 0.7171E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6738E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6587E-01 - C 6 Z, SHELL 33, AO 124 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2317E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2245E-01 - H 17 S, SHELL 80, AO 217 0.2171E-01 - H 8 S, SHELL 42, AO 146 0.2171E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1674E-01 - C 6 X, SHELL 34, AO 126 0.1615E-01 - C 1 X, SHELL 4, AO 11 0.1615E-01 - C 5 X, SHELL 28, AO 103 0.1539E-01 - C 11 Y, SHELL 57, AO 178 0.1509E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1288E-01 - C 5 Y, SHELL 28, AO 104 0.1288E-01 - C 1 Y, SHELL 4, AO 12 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1166E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1114E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.8431E-02 - H 18 S, SHELL 85, AO 224 0.8059E-02 - H 7 S, SHELL 39, AO 141 0.8058E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 17 S, SHELL 81, AO 218 0.7702E-02 - H 10 S, SHELL 51, AO 159 0.7701E-02 - H 14 S, SHELL 69, AO 200 0.7102E-02 - C 3 Z, SHELL 16, AO 59 0.6970E-02 - H 21 S, SHELL 97, AO 242 0.6553E-02 - H 9 S, SHELL 47, AO 153 0.6553E-02 - H 13 S, SHELL 65, AO 194 0.6531E-02 - H 8 S, SHELL 43, AO 147 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3809E-02 - C 11 S, SHELL 56, AO 172 0.3211E-02 - C 1 X, SHELL 5, AO 15 0.3210E-02 - C 5 X, SHELL 29, AO 107 0.2938E-02 - C 6 X, SHELL 35, AO 130 0.2552E-02 - C 2 X, SHELL 11, AO 38 0.2552E-02 - C 4 X, SHELL 23, AO 84 0.2205E-02 - C 6 S, SHELL 34, AO 125 0.2112E-02 - C 5 S, SHELL 28, AO 102 0.2112E-02 - C 1 S, SHELL 4, AO 10 0.2053E-02 - C 4 S, SHELL 22, AO 79 0.2053E-02 - C 2 S, SHELL 10, AO 33 0.1827E-02 - C 3 S, SHELL 16, AO 56 0.1564E-02 - C 6 Z, SHELL 35, AO 132 0.1511E-02 - C 3 X, SHELL 17, AO 61 0.1241E-02 - C 5 Y, SHELL 29, AO 108 0.1241E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9430E-03 - C 11 Z, SHELL 57, AO 179 0.9065E-03 - C 6 Y, SHELL 35, AO 131 0.6955E-03 - C 5 Z, SHELL 29, AO 109 0.6954E-03 - C 1 Z, SHELL 5, AO 17 0.5835E-03 - C 3 Y, SHELL 17, AO 62 0.5371E-03 - C 4 Z, SHELL 23, AO 86 0.5371E-03 - C 2 Z, SHELL 11, AO 40 0.2880E-03 - C 3 Z, SHELL 17, AO 63 0.5720E-04 - C 11 S, SHELL 57, AO 176 0.4417E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 4 S, SHELL 23, AO 83 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3356E-04 - C 3 S, SHELL 17, AO 60 0.3308E-04 - C 5 S, SHELL 29, AO 106 0.3308E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332568816 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 8340.9 SECONDS ( 139.0 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 8105.7 SECONDS ( 135.1 MIN) CPU UTILIZATION: STEP = 99.37%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308911465 -273.308911465 0.006358775 0.000457323 0.000000000 1.000000000 2 1 0 -273.308925770 -0.000014305 0.010005411 0.000086102 0.000000000 1.000000000 3 2 0 -273.308927263 -0.000001493 0.000581181 0.000026145 0.000000000 1.000000000 4 3 0 -273.308927329 -0.000000066 0.000344761 0.000009570 0.000000000 1.000000000 5 4 0 -273.308927338 -0.000000008 0.000128328 0.000001733 0.000000000 1.000000000 6 5 0 -273.308927338 0.000000000 0.000007051 0.000000585 0.000000000 1.000000000 7 6 0 -273.308927338 0.000000000 0.000009766 0.000000176 0.000000000 1.000000000 8 7 0 -273.308927338 0.000000000 0.000002245 0.000000035 0.000000000 1.000000000 9 8 0 -273.308927338 0.000000000 0.000000091 0.000000011 0.000000000 1.000000000 10 9 0 -273.308927338 0.000000000 0.000000203 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.85 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089273379 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.92 , TOTAL = 8358.9 SECONDS ( 139.3 MIN) WALL CLOCK TIME: STEP = 18.85 , TOTAL = 8124.5 SECONDS ( 135.4 MIN) CPU UTILIZATION: STEP = 95.10%, TOTAL = 102.88% Smallest alpha-alpha delta epsilon is: 0.49059920 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089273379 E(1)= 0.0 E(2)= -1.0707098462 E(MP2)= -274.3796371841 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.15 , TOTAL = 8385.0 SECONDS ( 139.8 MIN) WALL CLOCK TIME: STEP = 25.26 , TOTAL = 8149.8 SECONDS ( 135.8 MIN) CPU UTILIZATION: STEP = 103.50%, TOTAL = 102.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.71 , TOTAL = 8408.7 SECONDS ( 140.1 MIN) WALL CLOCK TIME: STEP = 20.78 , TOTAL = 8170.5 SECONDS ( 136.2 MIN) CPU UTILIZATION: STEP = 114.10%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 8408.9 SECONDS ( 140.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8170.7 SECONDS ( 136.2 MIN) CPU UTILIZATION: STEP = 110.61%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 8429.5 SECONDS ( 140.5 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 8190.9 SECONDS ( 136.5 MIN) CPU UTILIZATION: STEP = 102.04%, TOTAL = 102.91% $VIB IVIB= 2 IATOM= 6 ICOORD= 1 E= -274.3796371841 8.260441336E-04 3.966834029E-04 1.716784590E-04 8.106842198E-05-3.223935992E-05 -5.441189000E-05-1.617804554E-04-1.418311827E-05 7.225719559E-05 9.380066261E-05 3.565857424E-05-5.486284572E-05 8.121289046E-04-3.908982782E-04 1.692763981E-04 -5.587183249E-03-1.154677075E-05 2.785382319E-04-3.102688015E-05-1.251884972E-04 -8.936925031E-05 1.313442203E-04 2.613197931E-04 2.312303750E-04-6.126108383E-06 -2.234753667E-05-2.212365632E-05-7.810921862E-06-1.543699749E-05-2.827778353E-06 8.905105224E-05 7.487452641E-06-9.309322382E-05-2.268577532E-06 9.553960043E-06 -4.176198351E-05-8.373848476E-06 2.220866286E-05-2.480061368E-05-1.108417653E-05 1.342762046E-05-5.853214948E-06-3.031601882E-05 1.254888670E-04-9.109919629E-05 1.321829218E-04-2.595799365E-04 2.326228307E-04 2.991944215E-03 2.775570485E-07 2.468531582E-05 7.205399930E-04-8.256994706E-07-7.524257200E-04-1.400204737E-05 -5.762142552E-07 1.349090978E-05-1.609285689E-05 5.047885376E-08 2.009550945E-05 -2.039384634E-06 6.660410811E-07 1.875414613E-05 -8.505487540E-02 8.825761157E-06 8.464611366E-02 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.010005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8429.5 SECONDS ( 140.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8190.9 SECONDS ( 136.5 MIN) CPU UTILIZATION: STEP = 90.45%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62470E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5948 - H 16 Z, SHELL 78, AO 215 0.5942 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5665 - H 13 Y, SHELL 66, AO 196 0.5662 - H 9 Y, SHELL 48, AO 155 0.5634 - H 16 Y, SHELL 78, AO 214 0.5630 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4364 - C 5 XZ, SHELL 30, AO 114 0.4335 - C 1 XZ, SHELL 6, AO 22 0.4331 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4323 - H 15 X, SHELL 74, AO 207 0.4320 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 5 X, SHELL 26, AO 95 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4192 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4115 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4106 - C 1 Y, SHELL 2, AO 4 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4095 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4089 - C 1 Z, SHELL 2, AO 5 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3770 - C 5 XY, SHELL 30, AO 113 0.3739 - C 1 XY, SHELL 6, AO 21 0.3705 - H 15 Z, SHELL 74, AO 209 0.3701 - H 7 Z, SHELL 40, AO 144 0.3613 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2995 - C 5 YZ, SHELL 30, AO 115 0.2960 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1925 - H 15 Y, SHELL 74, AO 208 0.1923 - H 7 Y, SHELL 40, AO 143 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 16 X, SHELL 78, AO 213 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 5 ZZ, SHELL 30, AO 112 0.1193 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1098 - C 5 YY, SHELL 30, AO 111 0.1090 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9887E-01 - C 5 XX, SHELL 30, AO 110 0.9882E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9419E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8591E-01 - C 5 Z, SHELL 27, AO 101 0.8533E-01 - C 1 Z, SHELL 3, AO 9 0.8369E-01 - C 4 Z, SHELL 21, AO 78 0.8364E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7609E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7244E-01 - C 5 Y, SHELL 27, AO 100 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7149E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6548E-01 - C 5 X, SHELL 27, AO 99 0.6523E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2335E-01 - H 15 S, SHELL 72, AO 205 0.2328E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2290E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2175E-01 - H 16 S, SHELL 76, AO 211 0.2170E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1620E-01 - C 5 X, SHELL 28, AO 103 0.1599E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 4 X, SHELL 22, AO 80 0.1427E-01 - C 2 X, SHELL 10, AO 34 0.1360E-01 - C 5 Z, SHELL 28, AO 105 0.1348E-01 - C 1 Z, SHELL 4, AO 13 0.1298E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1290E-01 - C 1 Y, SHELL 4, AO 12 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1110E-01 - C 4 Y, SHELL 22, AO 81 0.1105E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8057E-02 - H 15 S, SHELL 73, AO 206 0.8020E-02 - H 7 S, SHELL 39, AO 141 0.7711E-02 - H 14 S, SHELL 69, AO 200 0.7700E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6541E-02 - H 16 S, SHELL 77, AO 212 0.6516E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3232E-02 - C 5 X, SHELL 29, AO 107 0.3172E-02 - C 1 X, SHELL 5, AO 15 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2562E-02 - C 4 X, SHELL 23, AO 84 0.2553E-02 - C 2 X, SHELL 11, AO 38 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2132E-02 - C 5 S, SHELL 28, AO 102 0.2107E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1260E-02 - C 5 Y, SHELL 29, AO 108 0.1239E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.7020E-03 - C 5 Z, SHELL 29, AO 109 0.6956E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5387E-03 - C 4 Z, SHELL 23, AO 86 0.5365E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 4 S, SHELL 23, AO 83 0.3529E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3342E-04 - C 5 S, SHELL 29, AO 106 0.3290E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 333361030 66701 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 8439.1 SECONDS ( 140.7 MIN) WALL CLOCK TIME: STEP = 9.78 , TOTAL = 8200.7 SECONDS ( 136.7 MIN) CPU UTILIZATION: STEP = 98.42%, TOTAL = 102.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308943145 -273.308943145 0.028481149 0.000538396 0.000000000 1.000000000 2 1 0 -273.308955348 -0.000012202 0.005918926 0.000093144 0.000000000 1.000000000 3 2 0 -273.308956199 -0.000000851 0.001049797 0.000022975 0.000000000 1.000000000 4 3 0 -273.308956239 -0.000000040 0.000396888 0.000005772 0.000000000 1.000000000 5 4 0 -273.308956243 -0.000000003 0.000080935 0.000001349 0.000000000 1.000000000 6 5 0 -273.308956243 0.000000000 0.000005894 0.000000429 0.000000000 1.000000000 7 6 0 -273.308956243 0.000000000 0.000007539 0.000000089 0.000000000 1.000000000 8 7 0 -273.308956243 0.000000000 0.000002148 0.000000022 0.000000000 1.000000000 9 8 0 -273.308956243 0.000000000 0.000000198 0.000000008 0.000000000 1.000000000 10 9 0 -273.308956243 0.000000000 0.000000220 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.24 SECONDS ( 1.82 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089562430 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.36 , TOTAL = 8457.5 SECONDS ( 141.0 MIN) WALL CLOCK TIME: STEP = 18.56 , TOTAL = 8219.2 SECONDS ( 137.0 MIN) CPU UTILIZATION: STEP = 98.94%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49009203 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089562430 E(1)= 0.0 E(2)= -1.0706850361 E(MP2)= -274.3796412792 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.41 , TOTAL = 8483.9 SECONDS ( 141.4 MIN) WALL CLOCK TIME: STEP = 25.27 , TOTAL = 8244.5 SECONDS ( 137.4 MIN) CPU UTILIZATION: STEP = 104.51%, TOTAL = 102.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.52 , TOTAL = 8507.4 SECONDS ( 141.8 MIN) WALL CLOCK TIME: STEP = 21.27 , TOTAL = 8265.8 SECONDS ( 137.8 MIN) CPU UTILIZATION: STEP = 110.60%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8507.6 SECONDS ( 141.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8265.9 SECONDS ( 137.8 MIN) CPU UTILIZATION: STEP = 99.34%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.56 , TOTAL = 8528.1 SECONDS ( 142.1 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 8286.1 SECONDS ( 138.1 MIN) CPU UTILIZATION: STEP = 101.96%, TOTAL = 102.92% $VIB IVIB= 2 IATOM= 6 ICOORD= 2 E= -274.3796412792 2.281378348E-04 1.664095508E-03 4.280431824E-04 1.175136183E-04 4.926659472E-05 3.945409802E-05-1.693029420E-04-3.325177802E-05 6.817691731E-05 1.365234856E-04 -4.272974586E-05-8.118110241E-05-4.878377147E-04 1.531917888E-03-4.615312040E-04 1.090173339E-04-4.583255583E-03-8.767511423E-05 1.232567213E-04 2.048480154E-04 1.261393171E-04 7.598795793E-06-1.930634450E-06 6.648495012E-05-1.715261076E-06 -1.355332612E-05-2.274488848E-05-6.744770172E-06-2.390942076E-05 8.876931505E-06 9.242009005E-05 1.715729324E-05-9.349249978E-05 4.557200067E-07 1.109560273E-05 -4.014704579E-05-3.574538692E-06 1.366621670E-05-4.505250789E-06-1.526694185E-05 2.176901337E-07 4.672908709E-05-1.076147641E-04 2.288822985E-04-1.698065354E-04 1.018859108E-05 6.067073335E-05 3.868362439E-05 5.655971139E-06 4.572886044E-04 8.047614225E-05-4.270098772E-06 4.606301940E-04 5.525474858E-06-1.448760978E-05 -1.609461407E-06 1.049787695E-05-1.722985101E-05 4.362522472E-07 2.289903662E-05 -2.723669787E-06 6.705912324E-08 1.909700049E-05 -8.166740199E-02-1.297614588E-03 8.500118216E-02 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.547102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8528.2 SECONDS ( 142.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8286.1 SECONDS ( 138.1 MIN) CPU UTILIZATION: STEP = 90.60%, TOTAL = 102.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.61897E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6310 - H 17 Y, SHELL 82, AO 220 0.6199 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5747 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5630 - H 16 Y, SHELL 78, AO 214 0.5630 - H 8 Y, SHELL 44, AO 149 0.5488 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4861 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4348 - C 1 XZ, SHELL 6, AO 22 0.4348 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4294 - C 6 XY, SHELL 36, AO 136 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4193 - C 1 X, SHELL 2, AO 3 0.4193 - C 5 X, SHELL 26, AO 95 0.4185 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4137 - C 6 XZ, SHELL 36, AO 137 0.4123 - C 6 Z, SHELL 32, AO 120 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4106 - C 5 Y, SHELL 26, AO 96 0.4106 - C 1 Y, SHELL 2, AO 4 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4082 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3741 - C 5 XY, SHELL 30, AO 113 0.3740 - C 1 XY, SHELL 6, AO 21 0.3702 - H 7 Z, SHELL 40, AO 144 0.3702 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3524 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3126 - H 18 S, SHELL 83, AO 222 0.3114 - H 7 S, SHELL 37, AO 139 0.3114 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3076 - H 17 S, SHELL 79, AO 216 0.3064 - H 8 S, SHELL 41, AO 145 0.3064 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2971 - C 5 YZ, SHELL 30, AO 115 0.2971 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1562 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1325 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1191 - C 6 YY, SHELL 36, AO 134 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1091 - C 5 YY, SHELL 30, AO 111 0.1091 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9935E-01 - C 6 ZZ, SHELL 36, AO 135 0.9883E-01 - C 1 XX, SHELL 6, AO 18 0.9882E-01 - C 5 XX, SHELL 30, AO 110 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9778E-01 - C 6 XX, SHELL 36, AO 133 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9312E-01 - C 6 Y, SHELL 33, AO 123 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8557E-01 - C 5 Z, SHELL 27, AO 101 0.8557E-01 - C 1 Z, SHELL 3, AO 9 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.8365E-01 - C 2 Z, SHELL 9, AO 32 0.7710E-01 - C 6 S, SHELL 33, AO 121 0.7608E-01 - C 1 S, SHELL 3, AO 6 0.7608E-01 - C 5 S, SHELL 27, AO 98 0.7527E-01 - C 4 S, SHELL 21, AO 75 0.7527E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7234E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7160E-01 - C 5 Y, SHELL 27, AO 100 0.7160E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6752E-01 - C 6 Z, SHELL 33, AO 124 0.6597E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 4 X, SHELL 21, AO 76 0.6529E-01 - C 1 X, SHELL 3, AO 7 0.6529E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3532E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2365E-01 - H 18 S, SHELL 84, AO 223 0.2329E-01 - H 7 S, SHELL 38, AO 140 0.2329E-01 - H 15 S, SHELL 72, AO 205 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2208E-01 - H 17 S, SHELL 80, AO 217 0.2170E-01 - H 8 S, SHELL 42, AO 146 0.2170E-01 - H 16 S, SHELL 76, AO 211 0.2163E-01 - H 13 S, SHELL 64, AO 193 0.2163E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1630E-01 - C 6 X, SHELL 34, AO 126 0.1604E-01 - C 1 X, SHELL 4, AO 11 0.1604E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1502E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1357E-01 - C 5 Z, SHELL 28, AO 105 0.1357E-01 - C 1 Z, SHELL 4, AO 13 0.1293E-01 - C 11 X, SHELL 57, AO 177 0.1288E-01 - C 5 Y, SHELL 28, AO 104 0.1288E-01 - C 1 Y, SHELL 4, AO 12 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1191E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1110E-01 - C 3 X, SHELL 16, AO 57 0.1104E-01 - C 4 Y, SHELL 22, AO 81 0.1104E-01 - C 2 Y, SHELL 10, AO 35 0.8447E-02 - H 18 S, SHELL 85, AO 224 0.8019E-02 - H 7 S, SHELL 39, AO 141 0.8018E-02 - H 15 S, SHELL 73, AO 206 0.7710E-02 - H 10 S, SHELL 51, AO 159 0.7709E-02 - H 14 S, SHELL 69, AO 200 0.7628E-02 - H 17 S, SHELL 81, AO 218 0.7100E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6525E-02 - H 8 S, SHELL 43, AO 147 0.6524E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3809E-02 - C 11 S, SHELL 56, AO 172 0.3180E-02 - C 1 X, SHELL 5, AO 15 0.3179E-02 - C 5 X, SHELL 29, AO 107 0.2884E-02 - C 6 X, SHELL 35, AO 130 0.2564E-02 - C 2 X, SHELL 11, AO 38 0.2563E-02 - C 4 X, SHELL 23, AO 84 0.2200E-02 - C 6 S, SHELL 34, AO 125 0.2110E-02 - C 5 S, SHELL 28, AO 102 0.2110E-02 - C 1 S, SHELL 4, AO 10 0.2049E-02 - C 4 S, SHELL 22, AO 79 0.2049E-02 - C 2 S, SHELL 10, AO 33 0.1820E-02 - C 3 S, SHELL 16, AO 56 0.1578E-02 - C 6 Z, SHELL 35, AO 132 0.1513E-02 - C 3 X, SHELL 17, AO 61 0.1243E-02 - C 5 Y, SHELL 29, AO 108 0.1243E-02 - C 1 Y, SHELL 5, AO 16 0.1220E-02 - C 4 Y, SHELL 23, AO 85 0.1220E-02 - C 2 Y, SHELL 11, AO 39 0.9450E-03 - C 11 Z, SHELL 57, AO 179 0.9036E-03 - C 6 Y, SHELL 35, AO 131 0.7013E-03 - C 5 Z, SHELL 29, AO 109 0.7012E-03 - C 1 Z, SHELL 5, AO 17 0.5857E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 4 Z, SHELL 23, AO 86 0.5377E-03 - C 2 Z, SHELL 11, AO 40 0.2884E-03 - C 3 Z, SHELL 17, AO 63 0.5735E-04 - C 11 S, SHELL 57, AO 176 0.4409E-04 - C 6 S, SHELL 35, AO 129 0.3535E-04 - C 4 S, SHELL 23, AO 83 0.3534E-04 - C 2 S, SHELL 11, AO 37 0.3348E-04 - C 3 S, SHELL 17, AO 60 0.3300E-04 - C 5 S, SHELL 29, AO 106 0.3300E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332648598 66558 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 8537.8 SECONDS ( 142.3 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 8295.8 SECONDS ( 138.3 MIN) CPU UTILIZATION: STEP = 99.19%, TOTAL = 102.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308885791 -273.308885791 0.003556975 0.000470533 0.000000000 1.000000000 2 1 0 -273.308898944 -0.000013153 0.005434446 0.000100587 0.000000000 1.000000000 3 2 0 -273.308900152 -0.000001208 0.000528591 0.000024672 0.000000000 1.000000000 4 3 0 -273.308900203 -0.000000051 0.000241993 0.000010185 0.000000000 1.000000000 5 4 0 -273.308900209 -0.000000006 0.000070336 0.000002199 0.000000000 1.000000000 6 5 0 -273.308900210 0.000000000 0.000014676 0.000000542 0.000000000 1.000000000 7 6 0 -273.308900210 0.000000000 0.000007553 0.000000153 0.000000000 1.000000000 8 7 0 -273.308900210 0.000000000 0.000001126 0.000000040 0.000000000 1.000000000 9 8 0 -273.308900210 0.000000000 0.000000247 0.000000010 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.65 SECONDS ( 1.74 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.11 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089002095 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.79 , TOTAL = 8553.6 SECONDS ( 142.6 MIN) WALL CLOCK TIME: STEP = 17.08 , TOTAL = 8312.9 SECONDS ( 138.5 MIN) CPU UTILIZATION: STEP = 92.45%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49060457 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089002095 E(1)= 0.0 E(2)= -1.0707349007 E(MP2)= -274.3796351102 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.86 , TOTAL = 8579.4 SECONDS ( 143.0 MIN) WALL CLOCK TIME: STEP = 25.46 , TOTAL = 8338.4 SECONDS ( 139.0 MIN) CPU UTILIZATION: STEP = 101.60%, TOTAL = 102.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.67 , TOTAL = 8603.1 SECONDS ( 143.4 MIN) WALL CLOCK TIME: STEP = 20.79 , TOTAL = 8359.2 SECONDS ( 139.3 MIN) CPU UTILIZATION: STEP = 113.81%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8603.3 SECONDS ( 143.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8359.3 SECONDS ( 139.3 MIN) CPU UTILIZATION: STEP = 99.41%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.55 , TOTAL = 8623.8 SECONDS ( 143.7 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 8379.5 SECONDS ( 139.7 MIN) CPU UTILIZATION: STEP = 101.92%, TOTAL = 102.92% $VIB IVIB= 2 IATOM= 6 ICOORD= 3 E= -274.3796351102 5.722217515E-05 4.955783472E-04 1.027226627E-03 2.294921715E-04 3.562916136E-04 1.834343133E-04-1.568544019E-04-2.427495944E-05 5.843255289E-05 2.516458949E-04 -3.456092468E-04 1.827777342E-04 3.934671770E-05-4.800154377E-04 1.015879776E-03 4.479300287E-04-1.874844830E-05-5.818138315E-03-4.923406177E-05-1.443296520E-04 -9.779597994E-05 3.991748457E-06-4.198111191E-05 5.005814919E-05 5.211510651E-06 -1.033299254E-05-3.147398793E-05-2.286466739E-05-1.551918469E-05 9.585042087E-05 9.249166914E-05 7.820575513E-06-9.387697533E-05 2.475269655E-06 9.508750988E-06 -4.067622687E-05 3.807947855E-06 1.108378479E-05-3.323450907E-05-2.570534425E-05 1.241696781E-05 9.234938766E-05-4.849337463E-05 1.446432431E-04-9.980917653E-05 4.752530339E-06 4.411546266E-05 5.163116177E-05-4.974431205E-05 1.381939484E-07 5.764191169E-04-7.500456122E-04-9.037908338E-07 2.835460619E-03-1.516855218E-05 -2.081318976E-06 1.029769950E-05-1.740253585E-05 1.526549060E-06 1.690157597E-05 -2.854801677E-06 6.726558727E-07 1.828603446E-05 -8.151203582E-02 9.089985220E-06 8.285516039E-02 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.327461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8623.8 SECONDS ( 143.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8379.5 SECONDS ( 139.7 MIN) CPU UTILIZATION: STEP = 89.67%, TOTAL = 102.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62595E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6173 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5942 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5624 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4355 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4324 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4109 - C 1 Y, SHELL 2, AO 4 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3764 - C 1 XY, SHELL 6, AO 21 0.3755 - C 5 XY, SHELL 30, AO 113 0.3703 - H 15 Z, SHELL 74, AO 209 0.3679 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3112 - H 7 S, SHELL 37, AO 139 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3056 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2958 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1907 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1090 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9886E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8539E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7607E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7144E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6540E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2319E-01 - H 7 S, SHELL 38, AO 140 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1621E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1527E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1289E-01 - C 1 Y, SHELL 4, AO 12 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8048E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7709E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7112E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6542E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3219E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1574E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1252E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9206E-03 - C 6 Y, SHELL 35, AO 131 0.6992E-03 - C 1 Z, SHELL 5, AO 17 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5380E-03 - C 2 Z, SHELL 11, AO 40 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4434E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3326E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332571118 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 8633.5 SECONDS ( 143.9 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 8389.2 SECONDS ( 139.8 MIN) CPU UTILIZATION: STEP = 98.94%, TOTAL = 102.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309001126 -273.309001126 0.003506867 0.000084499 0.000000000 1.000000000 2 1 0 -273.309002808 -0.000001682 0.001081619 0.000026115 0.000000000 1.000000000 3 2 0 -273.309002965 -0.000000158 0.000164811 0.000006323 0.000000000 1.000000000 4 3 0 -273.309002974 -0.000000009 0.000169432 0.000002606 0.000000000 1.000000000 5 4 0 -273.309002975 -0.000000001 0.000033978 0.000000526 0.000000000 1.000000000 6 5 0 -273.309002975 0.000000000 0.000003498 0.000000129 0.000000000 1.000000000 7 6 0 -273.309002975 0.000000000 0.000003411 0.000000043 0.000000000 1.000000000 8 7 0 -273.309002975 0.000000000 0.000000534 0.000000011 0.000000000 1.000000000 9 8 0 -273.309002975 0.000000000 0.000000126 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.62 SECONDS ( 1.74 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090029748 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.69 , TOTAL = 8649.1 SECONDS ( 144.2 MIN) WALL CLOCK TIME: STEP = 17.20 , TOTAL = 8406.4 SECONDS ( 140.1 MIN) CPU UTILIZATION: STEP = 91.27%, TOTAL = 102.89% Smallest alpha-alpha delta epsilon is: 0.49031682 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090029748 E(1)= 0.0 E(2)= -1.0706571939 E(MP2)= -274.3796601687 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.32 , TOTAL = 8675.5 SECONDS ( 144.6 MIN) WALL CLOCK TIME: STEP = 25.21 , TOTAL = 8431.6 SECONDS ( 140.5 MIN) CPU UTILIZATION: STEP = 104.38%, TOTAL = 102.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.37 , TOTAL = 8696.8 SECONDS ( 144.9 MIN) WALL CLOCK TIME: STEP = 19.54 , TOTAL = 8451.2 SECONDS ( 140.9 MIN) CPU UTILIZATION: STEP = 109.35%, TOTAL = 102.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 8697.0 SECONDS ( 144.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8451.3 SECONDS ( 140.9 MIN) CPU UTILIZATION: STEP = 109.70%, TOTAL = 102.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 8717.6 SECONDS ( 145.3 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 8471.5 SECONDS ( 141.2 MIN) CPU UTILIZATION: STEP = 101.97%, TOTAL = 102.90% $VIB IVIB= 2 IATOM= 7 ICOORD= 1 E= -274.3796601687 7.255138023E-04-7.626644836E-04 4.095243366E-04 9.011972617E-05 1.394898226E-04 -8.109775294E-05-1.626995596E-04-2.409574749E-05 6.476372266E-05 1.305067880E-04 -4.365708805E-05-2.153971866E-05-1.388340858E-04-3.382469025E-05-1.627357551E-05 9.271722309E-05 1.104737746E-04-1.127773127E-04-8.827057123E-04 8.506395612E-04 -4.968593289E-04 1.261675437E-04-3.009047363E-04 2.009219462E-04-5.442925798E-06 -9.767923520E-06-7.437727542E-06-8.778802175E-06-1.560228114E-05 3.656028702E-05 8.680320750E-05 7.839041714E-06-9.480761292E-05-3.943785955E-06 1.340372221E-05 -4.233849836E-05-2.968069140E-06 1.372912334E-05-1.411133574E-05-1.204701230E-05 1.095677443E-05 2.575208247E-05 3.080419705E-06 1.914831898E-05-2.452650990E-05 5.331096183E-06 3.607250109E-05 5.189705357E-05-5.058738424E-06-3.323466844E-06 7.346093337E-05-4.051676501E-06-8.618737342E-06-3.021023131E-06-1.413825328E-05 -8.247749461E-07 1.170414676E-05-1.681240262E-05 7.567817258E-07 1.996969866E-05 -2.758782366E-06 7.745089440E-07 2.023618806E-05 -8.258629341E-02-1.820991894E-03 8.610871802E-02 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.087746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8717.6 SECONDS ( 145.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 8471.6 SECONDS ( 141.2 MIN) CPU UTILIZATION: STEP = 42.51%, TOTAL = 102.90% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62564E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6171 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5948 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4372 - H 7 X, SHELL 40, AO 142 0.4371 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4094 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3781 - C 1 XY, SHELL 6, AO 21 0.3758 - H 7 Z, SHELL 40, AO 144 0.3754 - C 5 XY, SHELL 30, AO 113 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3124 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.3002 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1951 - H 7 Y, SHELL 40, AO 143 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1098 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9425E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8614E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8368E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7626E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7274E-01 - C 1 Y, SHELL 3, AO 8 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6558E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2370E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1615E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1356E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1293E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8108E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7707E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6531E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3205E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2124E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 1 Y, SHELL 5, AO 16 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9199E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5379E-03 - C 2 Z, SHELL 11, AO 40 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.2878E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3320E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332554931 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 10.03 , TOTAL = 8727.6 SECONDS ( 145.5 MIN) WALL CLOCK TIME: STEP = 10.10 , TOTAL = 8481.7 SECONDS ( 141.4 MIN) CPU UTILIZATION: STEP = 99.29%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308915208 -273.308915208 0.001589712 0.000194485 0.000000000 1.000000000 2 1 0 -273.308918827 -0.000003619 0.000665500 0.000042273 0.000000000 1.000000000 3 2 0 -273.308919166 -0.000000339 0.000268897 0.000019232 0.000000000 1.000000000 4 3 0 -273.308919197 -0.000000031 0.000130633 0.000003154 0.000000000 1.000000000 5 4 0 -273.308919199 -0.000000002 0.000019537 0.000001016 0.000000000 1.000000000 6 5 0 -273.308919200 0.000000000 0.000004157 0.000000275 0.000000000 1.000000000 7 6 0 -273.308919200 0.000000000 0.000001578 0.000000058 0.000000000 1.000000000 8 7 0 -273.308919200 0.000000000 0.000000477 0.000000023 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.10 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089191995 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.18 , TOTAL = 8742.8 SECONDS ( 145.7 MIN) WALL CLOCK TIME: STEP = 14.79 , TOTAL = 8496.4 SECONDS ( 141.6 MIN) CPU UTILIZATION: STEP = 102.65%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49016035 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089191995 E(1)= 0.0 E(2)= -1.0707331459 E(MP2)= -274.3796523455 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.64 , TOTAL = 8769.5 SECONDS ( 146.2 MIN) WALL CLOCK TIME: STEP = 25.32 , TOTAL = 8521.8 SECONDS ( 142.0 MIN) CPU UTILIZATION: STEP = 105.23%, TOTAL = 102.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.95 , TOTAL = 8790.4 SECONDS ( 146.5 MIN) WALL CLOCK TIME: STEP = 18.23 , TOTAL = 8540.0 SECONDS ( 142.3 MIN) CPU UTILIZATION: STEP = 114.91%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8790.5 SECONDS ( 146.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8540.1 SECONDS ( 142.3 MIN) CPU UTILIZATION: STEP = 99.46%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 8811.1 SECONDS ( 146.9 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 8560.3 SECONDS ( 142.7 MIN) CPU UTILIZATION: STEP = 101.95%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 7 ICOORD= 2 E= -274.3796523455 -9.175115432E-04 2.242999507E-03-9.733119183E-04 1.228928848E-04 3.800439472E-05 -1.056232548E-05-1.625972482E-04-2.958005198E-05 7.718154599E-05 1.308765129E-04 -4.003699958E-05-2.020065516E-05-1.123871105E-04-1.176604140E-05 1.751638922E-05 2.108708757E-05 2.102032324E-04-1.852497881E-04 8.544068325E-04-2.420005172E-03 9.930248129E-04 2.199091917E-05-3.896681933E-05 6.111228974E-05 1.095386189E-06 -1.306046758E-05-1.403219527E-05-7.487571568E-06-1.850513690E-05 2.650281708E-05 9.056489416E-05 5.931927558E-06-9.078937726E-05 2.137044294E-07 9.895491873E-06 -3.955999235E-05-2.572605452E-06 1.385968564E-05-1.512301810E-05-1.242601646E-05 1.048128427E-05 2.481596979E-05 2.729028921E-06 2.978878319E-05-3.400315804E-05 9.510640310E-06 2.877548550E-05 5.558083211E-05 2.401226568E-06-8.924059837E-06 7.424023506E-05-8.888039241E-06-9.119653921E-06 5.607763512E-07-1.439980698E-05 -1.271307139E-06 1.348392799E-05-1.685851565E-05 4.942666325E-07 1.966528631E-05 -2.640660050E-06 8.016518089E-07 1.914754337E-05 -8.264963647E-02 3.570922879E-03 8.272686769E-02 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.143239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 8811.2 SECONDS ( 146.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8560.4 SECONDS ( 142.7 MIN) CPU UTILIZATION: STEP = 90.20%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62547E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6171 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5949 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5664 - H 9 Y, SHELL 48, AO 155 0.5663 - H 13 Y, SHELL 66, AO 196 0.5632 - H 16 Y, SHELL 78, AO 214 0.5627 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4351 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4293 - H 7 X, SHELL 40, AO 142 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4193 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4108 - C 1 Y, SHELL 2, AO 4 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4094 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3729 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3110 - H 7 S, SHELL 37, AO 139 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1902 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1089 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9841E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8565E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8365E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7601E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7206E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7133E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6523E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2311E-01 - H 7 S, SHELL 38, AO 140 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1607E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1358E-01 - C 1 Z, SHELL 4, AO 13 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1290E-01 - C 1 Y, SHELL 4, AO 12 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.8002E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7112E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6548E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6526E-02 - H 8 S, SHELL 43, AO 147 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2117E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9196E-03 - C 6 Y, SHELL 35, AO 131 0.6986E-03 - C 5 Z, SHELL 29, AO 109 0.6985E-03 - C 1 Z, SHELL 5, AO 17 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5384E-03 - C 2 Z, SHELL 11, AO 40 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332596331 66547 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.58 , TOTAL = 8820.7 SECONDS ( 147.0 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 8570.1 SECONDS ( 142.8 MIN) CPU UTILIZATION: STEP = 98.24%, TOTAL = 102.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309001518 -273.309001518 0.001394413 0.000116003 0.000000000 1.000000000 2 1 0 -273.309003428 -0.000001911 0.000355444 0.000032095 0.000000000 1.000000000 3 2 0 -273.309003605 -0.000000176 0.000138098 0.000009775 0.000000000 1.000000000 4 3 0 -273.309003619 -0.000000014 0.000058175 0.000002588 0.000000000 1.000000000 5 4 0 -273.309003620 -0.000000001 0.000008114 0.000000780 0.000000000 1.000000000 6 5 0 -273.309003620 0.000000000 0.000005813 0.000000196 0.000000000 1.000000000 7 6 0 -273.309003620 0.000000000 0.000002640 0.000000047 0.000000000 1.000000000 8 7 0 -273.309003620 0.000000000 0.000000332 0.000000018 0.000000000 1.000000000 9 8 0 -273.309003620 0.000000000 0.000000209 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.29 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090036197 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.36 , TOTAL = 8837.1 SECONDS ( 147.3 MIN) WALL CLOCK TIME: STEP = 16.40 , TOTAL = 8586.5 SECONDS ( 143.1 MIN) CPU UTILIZATION: STEP = 99.78%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49031592 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090036197 E(1)= 0.0 E(2)= -1.0706551879 E(MP2)= -274.3796588076 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.46 , TOTAL = 8863.6 SECONDS ( 147.7 MIN) WALL CLOCK TIME: STEP = 25.30 , TOTAL = 8611.8 SECONDS ( 143.5 MIN) CPU UTILIZATION: STEP = 104.58%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.94 , TOTAL = 8883.5 SECONDS ( 148.1 MIN) WALL CLOCK TIME: STEP = 18.65 , TOTAL = 8630.5 SECONDS ( 143.8 MIN) CPU UTILIZATION: STEP = 106.92%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8883.6 SECONDS ( 148.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8630.6 SECONDS ( 143.8 MIN) CPU UTILIZATION: STEP = 98.65%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.65 , TOTAL = 8904.3 SECONDS ( 148.4 MIN) WALL CLOCK TIME: STEP = 20.21 , TOTAL = 8650.8 SECONDS ( 144.2 MIN) CPU UTILIZATION: STEP = 102.19%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 7 ICOORD= 3 E= -274.3796588076 3.103046327E-04-9.270639304E-04 9.532617217E-04 2.522803257E-04-2.308870730E-04 1.218482782E-04-1.998132415E-04 5.698776748E-06 1.328371779E-04 1.348409789E-04 -3.455101756E-05-2.192253911E-05-1.328596054E-04-1.279724175E-05-7.776954047E-06 6.432017598E-05 1.398847579E-04-1.257184542E-04-4.695767518E-04 1.024882721E-03 -1.127040145E-03-5.293694367E-06-5.212313286E-06 4.723998119E-05-4.571984028E-06 -1.289904199E-05-2.559903717E-05-2.563306431E-06-9.761576364E-06 1.894033505E-05 1.004079447E-04-1.471816006E-05-9.010787519E-05 4.828858887E-07 1.374469683E-05 -4.188943186E-05-3.860247982E-06 1.293330284E-05-1.541731320E-05-1.240921216E-05 9.125003613E-06 2.491389626E-05 6.706572308E-06 2.469201461E-05-2.887585870E-05 9.905590321E-06 3.041698558E-05 5.527996145E-05-1.945266000E-06-6.741155086E-06 7.609579387E-05-9.548637714E-06-6.089667636E-06-6.125449491E-06-1.670167445E-05 -2.286163715E-06 2.146866382E-05-1.626978158E-05 1.122369311E-06 1.948128359E-05 -3.835702556E-06 5.067133157E-07 1.910596374E-05 -8.114811297E-02-2.078116155E-03 8.623373107E-02 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.485752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 8904.3 SECONDS ( 148.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8650.9 SECONDS ( 144.2 MIN) CPU UTILIZATION: STEP = 135.72%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62395E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5988 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5670 - H 8 Y, SHELL 44, AO 149 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4362 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4332 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 6 XY, SHELL 36, AO 136 0.4326 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 1 X, SHELL 2, AO 3 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4187 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4112 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4093 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3760 - C 1 XY, SHELL 6, AO 21 0.3754 - C 5 XY, SHELL 30, AO 113 0.3704 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 8 S, SHELL 41, AO 145 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2979 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1925 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1510 - H 8 X, SHELL 44, AO 148 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1095 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9994E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9424E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8570E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8368E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7620E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7203E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6673E-01 - C 1 X, SHELL 3, AO 7 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6595E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2213E-01 - H 8 S, SHELL 42, AO 146 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1618E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.8033E-02 - H 7 S, SHELL 39, AO 141 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7116E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6580E-02 - H 8 S, SHELL 43, AO 147 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6527E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2903E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2128E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9205E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.6984E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4428E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3312E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332563407 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.70 , TOTAL = 8914.1 SECONDS ( 148.6 MIN) WALL CLOCK TIME: STEP = 9.78 , TOTAL = 8660.6 SECONDS ( 144.3 MIN) CPU UTILIZATION: STEP = 99.18%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308897865 -273.308897865 0.004224017 0.000238543 0.000000000 1.000000000 2 1 0 -273.308902662 -0.000004796 0.001050963 0.000043220 0.000000000 1.000000000 3 2 0 -273.308903117 -0.000000455 0.000450814 0.000023644 0.000000000 1.000000000 4 3 0 -273.308903161 -0.000000044 0.000183259 0.000003642 0.000000000 1.000000000 5 4 0 -273.308903164 -0.000000003 0.000036543 0.000001253 0.000000000 1.000000000 6 5 0 -273.308903164 0.000000000 0.000005817 0.000000376 0.000000000 1.000000000 7 6 0 -273.308903164 0.000000000 0.000003374 0.000000058 0.000000000 1.000000000 8 7 0 -273.308903164 0.000000000 0.000001011 0.000000023 0.000000000 1.000000000 9 8 0 -273.308903164 0.000000000 0.000000266 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.60 SECONDS ( 1.84 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089031642 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.66 , TOTAL = 8930.7 SECONDS ( 148.8 MIN) WALL CLOCK TIME: STEP = 16.27 , TOTAL = 8676.9 SECONDS ( 144.6 MIN) CPU UTILIZATION: STEP = 102.39%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49024899 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089031642 E(1)= 0.0 E(2)= -1.0707450733 E(MP2)= -274.3796482375 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.99 , TOTAL = 8956.7 SECONDS ( 149.3 MIN) WALL CLOCK TIME: STEP = 25.14 , TOTAL = 8702.1 SECONDS ( 145.0 MIN) CPU UTILIZATION: STEP = 103.36%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.84 , TOTAL = 8977.5 SECONDS ( 149.6 MIN) WALL CLOCK TIME: STEP = 18.98 , TOTAL = 8721.0 SECONDS ( 145.4 MIN) CPU UTILIZATION: STEP = 109.80%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 8977.7 SECONDS ( 149.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8721.2 SECONDS ( 145.4 MIN) CPU UTILIZATION: STEP = 99.44%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 8998.3 SECONDS ( 150.0 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 8741.4 SECONDS ( 145.7 MIN) CPU UTILIZATION: STEP = 102.03%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 8 ICOORD= 1 E= -274.3796482375 2.853550110E-03 1.159107226E-04-2.070809031E-04 2.124011613E-04 4.769275290E-05 -2.696324547E-05-1.698936413E-04-1.923678402E-05 8.261093031E-05 1.310716779E-04 -3.999788808E-05-2.399292438E-05-1.522049467E-04-5.416800619E-05-3.189060581E-05 2.540763899E-04-9.104046057E-06-6.032599913E-05 1.241379989E-04 3.792240189E-07 -3.495925123E-05-3.254935107E-03-1.284262472E-04 2.541760007E-04-1.131465036E-05 -1.611578271E-05-3.231444422E-05-1.358010041E-05-1.618179862E-05 2.697273094E-05 8.831919002E-05 6.999639361E-06-9.261610846E-05-4.683019062E-06 1.626567458E-05 -4.389857344E-05-3.611227983E-06 1.190039108E-05-1.298407125E-05-1.200508566E-05 1.157734184E-05 2.547491899E-05 4.067123467E-06 1.358945321E-05-2.253637272E-05 4.482425306E-06 3.897087742E-05 4.934947534E-05-7.344901150E-06 2.151715044E-05 9.404455683E-05-7.634172639E-06-9.788463774E-07 2.785336016E-06-1.488533197E-05 -8.944196607E-07 1.265552444E-05-1.663899629E-05 4.692981452E-07 2.008252103E-05 -3.374896669E-06-1.687049307E-07 2.141050296E-05 -7.736484568E-02 1.043893136E-03 8.414192866E-02 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.474510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 8998.3 SECONDS ( 150.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 8741.4 SECONDS ( 145.7 MIN) CPU UTILIZATION: STEP = 127.77%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62436E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5947 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5621 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4351 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4187 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3749 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3533 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3116 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3067 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 8 X, SHELL 44, AO 148 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1095 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9893E-01 - C 1 XX, SHELL 6, AO 18 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9425E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8645E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8561E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7621E-01 - C 1 S, SHELL 3, AO 6 0.7613E-01 - C 5 S, SHELL 27, AO 98 0.7533E-01 - C 2 S, SHELL 9, AO 29 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7192E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6545E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2333E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2180E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1612E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1303E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7632E-02 - H 17 S, SHELL 81, AO 218 0.7122E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6539E-02 - H 8 S, SHELL 43, AO 147 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3815E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2903E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2213E-02 - C 6 S, SHELL 34, AO 125 0.2123E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2053E-02 - C 2 S, SHELL 10, AO 33 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1570E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9433E-03 - C 11 Z, SHELL 57, AO 179 0.9202E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 5 Z, SHELL 29, AO 109 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5373E-03 - C 2 Z, SHELL 11, AO 40 0.2872E-03 - C 3 Z, SHELL 17, AO 63 0.5722E-04 - C 11 S, SHELL 57, AO 176 0.4426E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3311E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332565515 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 9007.9 SECONDS ( 150.1 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 8751.1 SECONDS ( 145.9 MIN) CPU UTILIZATION: STEP = 98.53%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308984172 -273.308984172 0.004341496 0.000087251 0.000000000 1.000000000 2 1 0 -273.308985341 -0.000001169 0.001191295 0.000028334 0.000000000 1.000000000 3 2 0 -273.308985452 -0.000000110 0.000153279 0.000004924 0.000000000 1.000000000 4 3 0 -273.308985456 -0.000000004 0.000068324 0.000002710 0.000000000 1.000000000 5 4 0 -273.308985456 -0.000000001 0.000008548 0.000000413 0.000000000 1.000000000 6 5 0 -273.308985456 0.000000000 0.000003836 0.000000132 0.000000000 1.000000000 7 6 0 -273.308985456 0.000000000 0.000001020 0.000000028 0.000000000 1.000000000 8 7 0 -273.308985456 0.000000000 0.000000130 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.87 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089854561 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.96 , TOTAL = 9022.9 SECONDS ( 150.4 MIN) WALL CLOCK TIME: STEP = 15.04 , TOTAL = 8766.2 SECONDS ( 146.1 MIN) CPU UTILIZATION: STEP = 99.48%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49016838 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089854561 E(1)= 0.0 E(2)= -1.0706761822 E(MP2)= -274.3796616384 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.35 , TOTAL = 9049.2 SECONDS ( 150.8 MIN) WALL CLOCK TIME: STEP = 25.55 , TOTAL = 8791.7 SECONDS ( 146.5 MIN) CPU UTILIZATION: STEP = 103.13%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.80 , TOTAL = 9069.0 SECONDS ( 151.2 MIN) WALL CLOCK TIME: STEP = 18.59 , TOTAL = 8810.3 SECONDS ( 146.8 MIN) CPU UTILIZATION: STEP = 106.47%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9069.2 SECONDS ( 151.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8810.5 SECONDS ( 146.8 MIN) CPU UTILIZATION: STEP = 99.52%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.50 , TOTAL = 9089.7 SECONDS ( 151.5 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 8830.6 SECONDS ( 147.2 MIN) CPU UTILIZATION: STEP = 101.61%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 8 ICOORD= 2 E= -274.3796616384 -5.636786222E-05 5.307639006E-04-4.913772437E-05 1.096567781E-04 5.650953221E-05 -2.237721009E-05-1.595831127E-04-1.853064684E-05 7.007350301E-05 1.319945300E-04 -3.856559244E-05-2.153057961E-05-1.344084365E-04-6.423313145E-05-2.986962697E-05 4.233259936E-04 2.292174532E-05-6.861242723E-05-2.629586365E-04-2.281033771E-05 3.024504756E-06-9.695278332E-05-5.519823698E-04 3.685746637E-05-1.350124647E-07 -2.162302516E-05-8.698014751E-06-1.360509528E-05-1.352114433E-05 2.951594123E-05 9.246883267E-05 7.818262991E-06-9.380284074E-05 4.596223829E-07 8.262471592E-06 -4.208807801E-05-5.180611867E-06 1.381518810E-05-1.291870243E-05-1.264210084E-05 1.069258763E-05 2.530007838E-05 3.989390418E-06 1.057537673E-05-2.152755799E-05 2.414519622E-06 3.478598564E-05 5.294282385E-05 2.260426686E-05 4.546260708E-05 1.050090647E-04-1.053834811E-05-1.109331445E-05-4.945296235E-06-1.464071277E-05 -1.257145503E-06 1.339360655E-05-1.686213051E-05 9.848634447E-07 2.034579077E-05 -3.039090323E-06 1.024187110E-06 1.904527726E-05 -8.202885355E-02-8.813548803E-04 8.567094953E-02 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.373400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9089.7 SECONDS ( 151.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8830.7 SECONDS ( 147.2 MIN) CPU UTILIZATION: STEP = 90.29%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62808E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5957 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5631 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5494 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4360 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4328 - C 2 XZ, SHELL 12, AO 45 0.4324 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4193 - C 1 X, SHELL 2, AO 3 0.4187 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3752 - C 1 XY, SHELL 6, AO 21 0.3704 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3064 - H 8 S, SHELL 41, AO 145 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2980 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1474 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1093 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9869E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9423E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8567E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8363E-01 - C 2 Z, SHELL 9, AO 32 0.7691E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7605E-01 - C 1 S, SHELL 3, AO 6 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7236E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7198E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 6 X, SHELL 33, AO 122 0.6593E-01 - C 2 X, SHELL 9, AO 30 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6522E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2167E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1351E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8044E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7700E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6545E-02 - H 9 S, SHELL 47, AO 153 0.6530E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2559E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2117E-02 - C 1 S, SHELL 4, AO 10 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 1 Y, SHELL 5, AO 16 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9443E-03 - C 11 Z, SHELL 57, AO 179 0.9209E-03 - C 6 Y, SHELL 35, AO 131 0.6995E-03 - C 1 Z, SHELL 5, AO 17 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.5847E-03 - C 3 Y, SHELL 17, AO 62 0.5381E-03 - C 2 Z, SHELL 11, AO 40 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.2880E-03 - C 3 Z, SHELL 17, AO 63 0.5730E-04 - C 11 S, SHELL 57, AO 176 0.4428E-04 - C 6 S, SHELL 35, AO 129 0.3536E-04 - C 2 S, SHELL 11, AO 37 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3325E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332593920 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 9099.4 SECONDS ( 151.7 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 8840.4 SECONDS ( 147.3 MIN) CPU UTILIZATION: STEP = 99.32%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308977163 -273.308977163 0.001962122 0.000084794 0.000000000 1.000000000 2 1 0 -273.308978339 -0.000001177 0.000641366 0.000026345 0.000000000 1.000000000 3 2 0 -273.308978449 -0.000000109 0.000066505 0.000005247 0.000000000 1.000000000 4 3 0 -273.308978452 -0.000000004 0.000053400 0.000002181 0.000000000 1.000000000 5 4 0 -273.308978453 -0.000000001 0.000007776 0.000000313 0.000000000 1.000000000 6 5 0 -273.308978453 0.000000000 0.000003099 0.000000104 0.000000000 1.000000000 7 6 0 -273.308978453 0.000000000 0.000000551 0.000000029 0.000000000 1.000000000 8 7 0 -273.308978453 0.000000000 0.000000143 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.21 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089784529 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.27 , TOTAL = 9114.6 SECONDS ( 151.9 MIN) WALL CLOCK TIME: STEP = 15.52 , TOTAL = 8855.9 SECONDS ( 147.6 MIN) CPU UTILIZATION: STEP = 98.40%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49019745 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089784529 E(1)= 0.0 E(2)= -1.0706838292 E(MP2)= -274.3796622821 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.91 , TOTAL = 9140.5 SECONDS ( 152.3 MIN) WALL CLOCK TIME: STEP = 25.45 , TOTAL = 8881.4 SECONDS ( 148.0 MIN) CPU UTILIZATION: STEP = 101.81%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.95 , TOTAL = 9160.5 SECONDS ( 152.7 MIN) WALL CLOCK TIME: STEP = 18.63 , TOTAL = 8900.0 SECONDS ( 148.3 MIN) CPU UTILIZATION: STEP = 107.12%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9160.6 SECONDS ( 152.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8900.1 SECONDS ( 148.3 MIN) CPU UTILIZATION: STEP = 99.54%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.83 , TOTAL = 9181.5 SECONDS ( 153.0 MIN) WALL CLOCK TIME: STEP = 20.36 , TOTAL = 8920.5 SECONDS ( 148.7 MIN) CPU UTILIZATION: STEP = 102.27%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 8 ICOORD= 3 E= -274.3796622821 -3.055939980E-04 2.580214359E-05 4.426529388E-04-2.269781674E-04 4.197650252E-05 2.495929143E-05-1.803789631E-04-1.003477019E-05 5.664558812E-05 1.346552128E-04 -3.990691943E-05-1.885584832E-05-1.502762129E-04-5.834394408E-05-2.864073141E-05 3.111796799E-04 7.165882849E-06-5.865290852E-05 1.556524620E-04-3.946830760E-06 -2.594987757E-05 2.105032302E-04-4.562256825E-05-5.063418896E-04-2.044893500E-05 -1.809557823E-05 5.234565284E-05-4.603882748E-06-1.115054932E-05 1.650948784E-05 9.428459497E-05 8.706776568E-06-9.191966517E-05 8.427680328E-06 6.055848267E-06 -3.835068588E-05-1.932199100E-06 1.526174760E-05-1.347330470E-05-1.252809407E-05 9.860089711E-06 2.511229812E-05 6.493262234E-06 1.175656725E-05-2.131906413E-05 5.193468078E-06 3.250709025E-05 5.043064396E-05 1.024473486E-05 3.483731189E-05 8.737736127E-05-3.450412715E-06-7.298352867E-06-3.769013064E-06-1.307040869E-05 -1.362970643E-06 1.321965341E-05-1.734249556E-05 9.713530315E-07 2.028678967E-05 -3.055584363E-08 8.611713592E-07 1.773328138E-05 -8.155423990E-02 4.728465215E-04 8.480762520E-02 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.392289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 9181.5 SECONDS ( 153.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 8920.5 SECONDS ( 148.7 MIN) CPU UTILIZATION: STEP = 124.93%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62536E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5707 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5625 - H 9 Y, SHELL 48, AO 155 0.5494 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4388 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4348 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4318 - C 2 XZ, SHELL 12, AO 45 0.4315 - H 14 X, SHELL 70, AO 201 0.4310 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4108 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4067 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3807 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3045 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2927 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1928 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1446 - H 9 X, SHELL 48, AO 154 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1102 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9727E-01 - C 2 XX, SHELL 12, AO 41 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9384E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8560E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8361E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7520E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7200E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6787E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6457E-01 - C 2 X, SHELL 9, AO 30 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2124E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1422E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7710E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7629E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6496E-02 - H 9 S, SHELL 47, AO 153 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2045E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9199E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.5846E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4430E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332596573 66547 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.70 , TOTAL = 9191.2 SECONDS ( 153.2 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 8930.3 SECONDS ( 148.8 MIN) CPU UTILIZATION: STEP = 99.51%, TOTAL = 102.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309026589 -273.309026589 0.003541040 0.000301878 0.000000000 1.000000000 2 1 0 -273.309031433 -0.000004843 0.001354416 0.000040647 0.000000000 1.000000000 3 2 0 -273.309031890 -0.000000457 0.000252517 0.000030322 0.000000000 1.000000000 4 3 0 -273.309031935 -0.000000045 0.000134537 0.000003889 0.000000000 1.000000000 5 4 0 -273.309031938 -0.000000003 0.000019971 0.000001354 0.000000000 1.000000000 6 5 0 -273.309031938 0.000000000 0.000008569 0.000000407 0.000000000 1.000000000 7 6 0 -273.309031938 0.000000000 0.000004023 0.000000056 0.000000000 1.000000000 8 7 0 -273.309031938 0.000000000 0.000001022 0.000000016 0.000000000 1.000000000 9 8 0 -273.309031938 0.000000000 0.000000136 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.41 SECONDS ( 1.82 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090319383 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.52 , TOTAL = 9207.7 SECONDS ( 153.5 MIN) WALL CLOCK TIME: STEP = 16.72 , TOTAL = 8947.0 SECONDS ( 149.1 MIN) CPU UTILIZATION: STEP = 98.78%, TOTAL = 102.91% Smallest alpha-alpha delta epsilon is: 0.49014368 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090319383 E(1)= 0.0 E(2)= -1.0706160293 E(MP2)= -274.3796479675 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.66 , TOTAL = 9234.4 SECONDS ( 153.9 MIN) WALL CLOCK TIME: STEP = 25.54 , TOTAL = 8972.6 SECONDS ( 149.5 MIN) CPU UTILIZATION: STEP = 104.37%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.15 , TOTAL = 9255.5 SECONDS ( 154.3 MIN) WALL CLOCK TIME: STEP = 18.77 , TOTAL = 8991.3 SECONDS ( 149.9 MIN) CPU UTILIZATION: STEP = 112.70%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9255.7 SECONDS ( 154.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8991.5 SECONDS ( 149.9 MIN) CPU UTILIZATION: STEP = 99.44%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 9276.3 SECONDS ( 154.6 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 9011.6 SECONDS ( 150.2 MIN) CPU UTILIZATION: STEP = 102.27%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 9 ICOORD= 1 E= -274.3796479675 -3.602589036E-05 4.778456081E-05-3.262454178E-05 3.158477652E-03 1.299458302E-06 -2.042908599E-04-2.173397270E-05-2.191005624E-05 6.711331304E-05 1.254524709E-04 -3.144139586E-05-1.841517859E-05-1.472994039E-04-4.750861739E-05-2.926306415E-05 1.263001990E-04-5.667747694E-06-5.220313250E-05 3.315988070E-06-1.105127944E-05 -2.374874857E-05-1.302788066E-06-2.833679863E-05 3.360803303E-05-3.331193087E-03 7.249457696E-05 1.987673076E-04 1.051569570E-04-2.849897955E-05 1.551892473E-05 8.558298000E-05 1.179949629E-05-1.018486007E-04-3.826893046E-06-1.530067857E-05 -2.788379772E-05-8.904379039E-06 6.958252683E-06-1.848471858E-05-1.644445657E-05 1.093868248E-05 2.670787285E-05 8.360071882E-06 1.313273192E-05-2.374541425E-05 8.935943160E-06 3.397404522E-05 5.481936491E-05-4.609092355E-06-6.598658993E-06 7.564773588E-05-7.321682126E-06-4.969963546E-07-7.257758411E-07-1.961134823E-05 -9.243437649E-07 1.368444314E-05-1.613446278E-05 2.350645079E-07 2.019520676E-05 -7.174805419E-06-8.813159628E-07 2.717162881E-05 -7.755880914E-02-8.413875976E-04 8.418923914E-02 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.452620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 9276.4 SECONDS ( 154.6 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 9011.7 SECONDS ( 150.2 MIN) CPU UTILIZATION: STEP = 134.87%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62404E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5749 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5663 - H 13 Y, SHELL 66, AO 196 0.5653 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4391 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 14 X, SHELL 70, AO 201 0.4308 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4145 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 4 XY, SHELL 24, AO 90 0.3808 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3100 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3057 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1480 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 2 XX, SHELL 12, AO 41 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9423E-01 - C 6 Y, SHELL 33, AO 123 0.9388E-01 - C 3 Y, SHELL 15, AO 54 0.9260E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7539E-01 - C 2 S, SHELL 9, AO 29 0.7534E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7202E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6603E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3149E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1930E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1295E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 2 Y, SHELL 10, AO 35 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7707E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7628E-02 - H 17 S, SHELL 81, AO 218 0.7117E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6569E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6530E-02 - H 8 S, SHELL 43, AO 147 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6233E-02 - H 12 S, SHELL 61, AO 188 0.3814E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2903E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2053E-02 - C 2 S, SHELL 10, AO 33 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1570E-02 - C 6 Z, SHELL 35, AO 132 0.1517E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.6986E-03 - C 5 Z, SHELL 29, AO 109 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.2874E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4426E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3526E-04 - C 2 S, SHELL 11, AO 37 0.3354E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3313E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332562404 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.58 , TOTAL = 9285.9 SECONDS ( 154.8 MIN) WALL CLOCK TIME: STEP = 9.71 , TOTAL = 9021.4 SECONDS ( 150.4 MIN) CPU UTILIZATION: STEP = 98.61%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308988612 -273.308988612 0.002257027 0.000087842 0.000000000 1.000000000 2 1 0 -273.308989783 -0.000001171 0.000423117 0.000024007 0.000000000 1.000000000 3 2 0 -273.308989894 -0.000000111 0.000124372 0.000004478 0.000000000 1.000000000 4 3 0 -273.308989898 -0.000000004 0.000028484 0.000002328 0.000000000 1.000000000 5 4 0 -273.308989898 -0.000000001 0.000016501 0.000000389 0.000000000 1.000000000 6 5 0 -273.308989898 0.000000000 0.000002917 0.000000132 0.000000000 1.000000000 7 6 0 -273.308989898 0.000000000 0.000000451 0.000000029 0.000000000 1.000000000 8 7 0 -273.308989898 0.000000000 0.000000169 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.21 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089898981 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.29 , TOTAL = 9301.2 SECONDS ( 155.0 MIN) WALL CLOCK TIME: STEP = 14.95 , TOTAL = 9036.3 SECONDS ( 150.6 MIN) CPU UTILIZATION: STEP = 102.25%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49017553 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089898981 E(1)= 0.0 E(2)= -1.0706719260 E(MP2)= -274.3796618241 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.40 , TOTAL = 9327.6 SECONDS ( 155.5 MIN) WALL CLOCK TIME: STEP = 25.36 , TOTAL = 9061.7 SECONDS ( 151.0 MIN) CPU UTILIZATION: STEP = 104.08%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.43 , TOTAL = 9349.1 SECONDS ( 155.8 MIN) WALL CLOCK TIME: STEP = 19.07 , TOTAL = 9080.8 SECONDS ( 151.3 MIN) CPU UTILIZATION: STEP = 112.41%, TOTAL = 102.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9349.2 SECONDS ( 155.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9080.9 SECONDS ( 151.3 MIN) CPU UTILIZATION: STEP = 99.17%, TOTAL = 102.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 9369.8 SECONDS ( 156.2 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 9101.1 SECONDS ( 151.7 MIN) CPU UTILIZATION: STEP = 102.00%, TOTAL = 102.95% $VIB IVIB= 2 IATOM= 9 ICOORD= 2 E= -274.3796618241 -1.150125326E-04 5.228748218E-05-3.685667490E-05 6.134510488E-05 5.297206592E-04 -1.574133941E-06-4.595121794E-04 1.122865827E-05 7.769156795E-05 1.208193677E-04 -5.585502111E-05-1.959298045E-05-1.466244252E-04-4.705339285E-05-3.313390718E-05 1.235675712E-04-4.419691441E-06-5.081943821E-05 1.086062670E-05-1.312409491E-05 -2.142525315E-05 5.871582739E-06-3.884491993E-05 4.747268275E-05 8.774631575E-05 -5.317006997E-04 4.179426551E-06 2.584682575E-04-2.107757438E-05 6.524693647E-06 8.870066225E-05 8.614882883E-07-7.795858702E-05-2.270039597E-05 5.190495229E-05 -6.659550946E-05 3.588825463E-06 1.622088453E-05-1.488168238E-05-8.280150173E-06 7.518530715E-06 2.498135364E-05 8.116322283E-06 1.387697990E-05-2.226839647E-05 1.120419746E-05 3.202151447E-05 5.202316338E-05-7.681343026E-07-1.780112385E-06 8.128340691E-05-3.443534481E-06-1.923343874E-07-1.348638828E-06-1.199947035E-05 -1.529347851E-06 1.674096308E-05-1.546004839E-05 1.162024175E-06 1.907720494E-05 3.512037143E-06-1.225984311E-06 1.648073748E-05 -8.091676161E-02-9.641429394E-04 8.449014426E-02 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.747989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 9369.9 SECONDS ( 156.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9101.2 SECONDS ( 151.7 MIN) CPU UTILIZATION: STEP = 112.33%, TOTAL = 102.95% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62344E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5929 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5738 - H 9 Z, SHELL 48, AO 156 0.5664 - H 9 Y, SHELL 48, AO 155 0.5664 - H 13 Y, SHELL 66, AO 196 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4352 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4319 - C 2 XZ, SHELL 12, AO 45 0.4315 - H 14 X, SHELL 70, AO 201 0.4311 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4093 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4070 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3814 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3057 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2926 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1481 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1104 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9850E-01 - C 2 XX, SHELL 12, AO 41 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9384E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9155E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8566E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8362E-01 - C 2 Z, SHELL 9, AO 32 0.7695E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7538E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7240E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7205E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6609E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2290E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 9 S, SHELL 46, AO 152 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1608E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1431E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1115E-01 - C 3 X, SHELL 16, AO 57 0.1110E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8043E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7118E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6555E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6531E-02 - H 8 S, SHELL 43, AO 147 0.6527E-02 - H 16 S, SHELL 77, AO 212 0.6225E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2560E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2212E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2054E-02 - C 2 S, SHELL 10, AO 33 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1514E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1221E-02 - C 4 Y, SHELL 23, AO 85 0.9434E-03 - C 11 Z, SHELL 57, AO 179 0.9205E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 1 Z, SHELL 5, AO 17 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 2 Z, SHELL 11, AO 40 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3534E-04 - C 2 S, SHELL 11, AO 37 0.3526E-04 - C 4 S, SHELL 23, AO 83 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3315E-04 - C 1 S, SHELL 5, AO 14 0.3313E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332579055 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.72 , TOTAL = 9379.6 SECONDS ( 156.3 MIN) WALL CLOCK TIME: STEP = 9.80 , TOTAL = 9111.0 SECONDS ( 151.8 MIN) CPU UTILIZATION: STEP = 99.20%, TOTAL = 102.95% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308972982 -273.308972982 0.001975329 0.000080264 0.000000000 1.000000000 2 1 0 -273.308974152 -0.000001170 0.000578411 0.000021614 0.000000000 1.000000000 3 2 0 -273.308974260 -0.000000108 0.000073505 0.000005475 0.000000000 1.000000000 4 3 0 -273.308974264 -0.000000004 0.000031759 0.000002601 0.000000000 1.000000000 5 4 0 -273.308974265 -0.000000001 0.000011242 0.000000301 0.000000000 1.000000000 6 5 0 -273.308974265 0.000000000 0.000002780 0.000000117 0.000000000 1.000000000 7 6 0 -273.308974265 0.000000000 0.000000771 0.000000023 0.000000000 1.000000000 8 7 0 -273.308974265 0.000000000 0.000000212 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.88 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089742650 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.98 , TOTAL = 9394.6 SECONDS ( 156.6 MIN) WALL CLOCK TIME: STEP = 14.49 , TOTAL = 9125.5 SECONDS ( 152.1 MIN) CPU UTILIZATION: STEP = 103.34%, TOTAL = 102.95% Smallest alpha-alpha delta epsilon is: 0.49019061 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089742650 E(1)= 0.0 E(2)= -1.0706873866 E(MP2)= -274.3796616516 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.72 , TOTAL = 9421.3 SECONDS ( 157.0 MIN) WALL CLOCK TIME: STEP = 25.28 , TOTAL = 9150.7 SECONDS ( 152.5 MIN) CPU UTILIZATION: STEP = 105.70%, TOTAL = 102.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.59 , TOTAL = 9440.9 SECONDS ( 157.3 MIN) WALL CLOCK TIME: STEP = 18.15 , TOTAL = 9168.9 SECONDS ( 152.8 MIN) CPU UTILIZATION: STEP = 107.94%, TOTAL = 102.97% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9441.0 SECONDS ( 157.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9169.0 SECONDS ( 152.8 MIN) CPU UTILIZATION: STEP = 99.65%, TOTAL = 102.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.61 , TOTAL = 9461.6 SECONDS ( 157.7 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 9189.2 SECONDS ( 153.2 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 102.96% $VIB IVIB= 2 IATOM= 9 ICOORD= 3 E= -274.3796616516 -4.745353588E-04 5.626881422E-05 1.344687975E-05-5.864641736E-05 6.609018523E-05 4.507311455E-04-1.510318936E-06-3.099449584E-05 8.394333026E-05 1.292914386E-04 -3.113211602E-05-2.586169145E-05-1.459924718E-04-4.733782616E-05-2.528808113E-05 1.220011050E-04-1.385992114E-05-7.512075750E-05 1.208390472E-05-1.521044875E-05 -3.425850134E-05-1.099902364E-05-2.608639882E-05 1.167194344E-04 2.090600646E-04 3.809006639E-06-5.669538139E-04 1.394965409E-04-2.212087752E-05 2.535728084E-05 1.053818906E-04 8.225812653E-06-1.035952487E-04 1.042252478E-05-2.015813794E-05 -2.887771317E-05-7.425531472E-06 1.441888612E-05-1.729265854E-05-1.406332585E-05 1.285695762E-05 2.773406697E-05 8.268830044E-06 1.462345652E-05-2.423376887E-05 1.064285912E-05 3.060328039E-05 5.429362154E-05 7.787133806E-06 3.832052732E-06 8.048281055E-05 6.146091129E-07-4.695270102E-06-3.338091553E-06-1.737932623E-05 4.968271505E-07 1.231954629E-05-1.659574585E-05 2.042839021E-06 1.946807781E-05 -7.903381082E-06-1.672625175E-06 2.032413049E-05 -8.218835205E-02-2.840334228E-04 8.477330700E-02 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.415894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9461.7 SECONDS ( 157.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 9189.3 SECONDS ( 153.2 MIN) CPU UTILIZATION: STEP = 90.56%, TOTAL = 102.96% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62392E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5751 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5671 - H 9 Y, SHELL 48, AO 155 0.5664 - H 13 Y, SHELL 66, AO 196 0.5632 - H 8 Y, SHELL 44, AO 149 0.5631 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4325 - C 2 XZ, SHELL 12, AO 45 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4313 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 2 Y, SHELL 8, AO 27 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4069 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3803 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3635 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3102 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2947 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1947 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1107 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9833E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8388E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7534E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7260E-01 - C 2 Y, SHELL 9, AO 31 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6589E-01 - C 2 X, SHELL 9, AO 30 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2302E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1608E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1418E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1199E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1111E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.8035E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7699E-02 - H 10 S, SHELL 51, AO 159 0.7631E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6538E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2548E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2049E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9435E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.6984E-03 - C 1 Z, SHELL 5, AO 17 0.5847E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4430E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3523E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3315E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332601953 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.58 , TOTAL = 9471.2 SECONDS ( 157.9 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 9199.0 SECONDS ( 153.3 MIN) CPU UTILIZATION: STEP = 98.42%, TOTAL = 102.96% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308948498 -273.308948498 0.002024787 0.000089460 0.000000000 1.000000000 2 1 0 -273.308950170 -0.000001672 0.000486421 0.000026442 0.000000000 1.000000000 3 2 0 -273.308950328 -0.000000158 0.000171443 0.000007437 0.000000000 1.000000000 4 3 0 -273.308950337 -0.000000009 0.000123238 0.000002067 0.000000000 1.000000000 5 4 0 -273.308950338 -0.000000001 0.000021114 0.000000470 0.000000000 1.000000000 6 5 0 -273.308950338 0.000000000 0.000003051 0.000000156 0.000000000 1.000000000 7 6 0 -273.308950338 0.000000000 0.000003332 0.000000053 0.000000000 1.000000000 8 7 0 -273.308950338 0.000000000 0.000000457 0.000000012 0.000000000 1.000000000 9 8 0 -273.308950338 0.000000000 0.000000099 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.74 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089503377 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.83 , TOTAL = 9488.1 SECONDS ( 158.1 MIN) WALL CLOCK TIME: STEP = 17.17 , TOTAL = 9216.2 SECONDS ( 153.6 MIN) CPU UTILIZATION: STEP = 98.06%, TOTAL = 102.95% Smallest alpha-alpha delta epsilon is: 0.49006527 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089503377 E(1)= 0.0 E(2)= -1.0707097154 E(MP2)= -274.3796600531 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.07 , TOTAL = 9514.1 SECONDS ( 158.6 MIN) WALL CLOCK TIME: STEP = 25.20 , TOTAL = 9241.4 SECONDS ( 154.0 MIN) CPU UTILIZATION: STEP = 103.45%, TOTAL = 102.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.86 , TOTAL = 9534.0 SECONDS ( 158.9 MIN) WALL CLOCK TIME: STEP = 18.03 , TOTAL = 9259.4 SECONDS ( 154.3 MIN) CPU UTILIZATION: STEP = 110.15%, TOTAL = 102.97% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9534.1 SECONDS ( 158.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9259.5 SECONDS ( 154.3 MIN) CPU UTILIZATION: STEP = 98.66%, TOTAL = 102.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 9554.7 SECONDS ( 159.2 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 9279.7 SECONDS ( 154.7 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 102.96% $VIB IVIB= 2 IATOM= 10 ICOORD= 1 E= -274.3796600531 -1.607086255E-04-3.768621937E-05-9.204371241E-05 9.736176384E-04 8.364783756E-04 4.102177326E-04-2.080294340E-04-1.335267384E-04 2.516892998E-05 1.378502162E-04 -4.953037828E-05-6.779221282E-06-1.460411180E-04-4.868254914E-05-2.992250255E-05 1.338073551E-04-1.204892424E-06-6.549915546E-05 7.970146786E-06-1.137059151E-05 -1.432112887E-05 4.628313165E-06-3.404971650E-05 5.722224155E-05 1.126189951E-04 2.537720833E-04 1.362260384E-04-8.910347039E-04-8.540154871E-04-4.415026925E-04 9.355939619E-05 8.904843624E-06-9.566938586E-05-4.343866711E-06 1.328730687E-05 -4.619015843E-05-7.301619499E-06 9.713305292E-06-1.600874315E-05-1.799572027E-05 5.916459094E-06 2.504152313E-05 8.403222459E-06 1.389890296E-05-2.315294705E-05 9.709399504E-06 3.224247534E-05 5.331930886E-05-4.522324991E-06-3.811876145E-06 7.683433103E-05-7.931437451E-06-2.997788993E-06-3.134294860E-06-1.349931634E-05 -1.894818933E-06 1.138196121E-05-1.875865782E-05 3.172525629E-06 1.851127917E-05 -1.997858072E-06 1.384780456E-06 2.030059445E-05 -8.244182669E-02 1.880621321E-03 8.612977496E-02 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.075380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9554.7 SECONDS ( 159.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 9279.8 SECONDS ( 154.7 MIN) CPU UTILIZATION: STEP = 90.90%, TOTAL = 102.96% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62501E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5752 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4365 - H 10 X, SHELL 52, AO 160 0.4352 - C 2 XZ, SHELL 12, AO 45 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4197 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4070 - C 2 Z, SHELL 8, AO 28 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3839 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3665 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3108 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2953 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1956 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1177 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1106 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9388E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8417E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7546E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7283E-01 - C 2 Y, SHELL 9, AO 31 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6616E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2326E-01 - H 10 S, SHELL 50, AO 158 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1432E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7775E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7631E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6552E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2906E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2055E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.9439E-03 - C 11 Z, SHELL 57, AO 179 0.9203E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.5845E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2878E-03 - C 3 Z, SHELL 17, AO 63 0.5727E-04 - C 11 S, SHELL 57, AO 176 0.4434E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332550981 66538 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.70 , TOTAL = 9564.5 SECONDS ( 159.4 MIN) WALL CLOCK TIME: STEP = 9.96 , TOTAL = 9289.7 SECONDS ( 154.8 MIN) CPU UTILIZATION: STEP = 97.40%, TOTAL = 102.96% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308916149 -273.308916149 0.001237465 0.000218734 0.000000000 1.000000000 2 1 0 -273.308919746 -0.000003597 0.000626255 0.000042869 0.000000000 1.000000000 3 2 0 -273.308920082 -0.000000335 0.000193268 0.000020571 0.000000000 1.000000000 4 3 0 -273.308920114 -0.000000032 0.000068416 0.000003282 0.000000000 1.000000000 5 4 0 -273.308920116 -0.000000002 0.000016127 0.000000859 0.000000000 1.000000000 6 5 0 -273.308920116 0.000000000 0.000005424 0.000000354 0.000000000 1.000000000 7 6 0 -273.308920116 0.000000000 0.000002074 0.000000070 0.000000000 1.000000000 8 7 0 -273.308920116 0.000000000 0.000000490 0.000000017 0.000000000 1.000000000 9 8 0 -273.308920116 0.000000000 0.000000087 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.13 SECONDS ( 1.79 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089201157 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.16 , TOTAL = 9580.6 SECONDS ( 159.7 MIN) WALL CLOCK TIME: STEP = 16.24 , TOTAL = 9306.0 SECONDS ( 155.1 MIN) CPU UTILIZATION: STEP = 99.51%, TOTAL = 102.95% Smallest alpha-alpha delta epsilon is: 0.49020158 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089201157 E(1)= 0.0 E(2)= -1.0707323551 E(MP2)= -274.3796524707 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.36 , TOTAL = 9607.0 SECONDS ( 160.1 MIN) WALL CLOCK TIME: STEP = 25.70 , TOTAL = 9331.7 SECONDS ( 155.5 MIN) CPU UTILIZATION: STEP = 102.60%, TOTAL = 102.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.01 , TOTAL = 9627.0 SECONDS ( 160.4 MIN) WALL CLOCK TIME: STEP = 18.82 , TOTAL = 9350.5 SECONDS ( 155.8 MIN) CPU UTILIZATION: STEP = 106.37%, TOTAL = 102.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9627.1 SECONDS ( 160.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9350.6 SECONDS ( 155.8 MIN) CPU UTILIZATION: STEP = 99.04%, TOTAL = 102.96% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.47 , TOTAL = 9647.6 SECONDS ( 160.8 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 9370.8 SECONDS ( 156.2 MIN) CPU UTILIZATION: STEP = 101.52%, TOTAL = 102.95% $VIB IVIB= 2 IATOM= 10 ICOORD= 2 E= -274.3796524707 -1.360446935E-04 3.104910611E-05-5.018246403E-05 8.920198375E-04 2.220238099E-03 9.240902331E-04-5.253669899E-05 2.095584121E-04 1.986274976E-04 1.001615557E-04 -3.129270201E-06-6.405024291E-05-1.447752911E-04-5.087864136E-05-3.367285978E-05 1.286628113E-04-1.746937078E-05-5.578383814E-05 4.782203967E-06-1.862241860E-05 -1.795824700E-05 5.978528113E-06-2.994242415E-05 5.379426581E-05-1.632617806E-05 -1.984306805E-05-2.107863491E-05-8.393272839E-04-2.395404884E-03-9.880985137E-04 9.604300958E-05-1.749258332E-06-7.844947576E-05-2.272746426E-06 9.518661372E-07 -3.656603778E-05-3.491882043E-06 1.062987084E-05-1.650201930E-05-7.617477733E-06 2.745187365E-05 3.631389219E-05 7.765568638E-06 1.365265482E-05-2.152455307E-05 8.393782445E-06 3.204608441E-05 5.423982472E-05-2.936917342E-07 2.897706159E-07 7.861443314E-05-2.611500965E-06-1.019934009E-06-2.613391770E-06-1.809892503E-05 -6.003927188E-06 1.329376212E-05-1.738172885E-05-2.381304353E-06 9.134851758E-06 -3.029198510E-06 5.767638638E-07 1.837151626E-05 -8.073923292E-02 3.223112764E-03 8.712174096E-02 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.529853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9647.6 SECONDS ( 160.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 9370.8 SECONDS ( 156.2 MIN) CPU UTILIZATION: STEP = 90.51%, TOTAL = 102.95% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62759E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5742 - H 9 Z, SHELL 48, AO 156 0.5668 - H 9 Y, SHELL 48, AO 155 0.5664 - H 13 Y, SHELL 66, AO 196 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4343 - H 10 X, SHELL 52, AO 160 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 2 Y, SHELL 8, AO 27 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4067 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3838 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3614 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3104 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2930 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1952 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1108 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9843E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9155E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8564E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8365E-01 - C 2 Z, SHELL 9, AO 32 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7539E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7272E-01 - C 2 Y, SHELL 9, AO 31 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6606E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2310E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1608E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1524E-01 - C 6 Y, SHELL 34, AO 127 0.1433E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1193E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1115E-01 - C 3 X, SHELL 16, AO 57 0.1111E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.8037E-02 - H 7 S, SHELL 39, AO 141 0.7747E-02 - H 10 S, SHELL 51, AO 159 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7631E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6553E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.3200E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2563E-02 - C 2 X, SHELL 11, AO 38 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2053E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9435E-03 - C 11 Z, SHELL 57, AO 179 0.9196E-03 - C 6 Y, SHELL 35, AO 131 0.6994E-03 - C 1 Z, SHELL 5, AO 17 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.5859E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 2 Z, SHELL 11, AO 40 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3538E-04 - C 2 S, SHELL 11, AO 37 0.3534E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332570111 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.72 , TOTAL = 9657.4 SECONDS ( 161.0 MIN) WALL CLOCK TIME: STEP = 10.29 , TOTAL = 9381.1 SECONDS ( 156.4 MIN) CPU UTILIZATION: STEP = 94.47%, TOTAL = 102.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308940094 -273.308940094 0.001000095 0.000112713 0.000000000 1.000000000 2 1 0 -273.308942011 -0.000001917 0.000519036 0.000029849 0.000000000 1.000000000 3 2 0 -273.308942189 -0.000000178 0.000242818 0.000009694 0.000000000 1.000000000 4 3 0 -273.308942204 -0.000000015 0.000085675 0.000002174 0.000000000 1.000000000 5 4 0 -273.308942205 -0.000000001 0.000016688 0.000000630 0.000000000 1.000000000 6 5 0 -273.308942205 0.000000000 0.000009237 0.000000243 0.000000000 1.000000000 7 6 0 -273.308942205 0.000000000 0.000002324 0.000000054 0.000000000 1.000000000 8 7 0 -273.308942205 0.000000000 0.000000223 0.000000015 0.000000000 1.000000000 9 8 0 -273.308942205 0.000000000 0.000000267 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.05 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089422051 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.10 , TOTAL = 9673.5 SECONDS ( 161.2 MIN) WALL CLOCK TIME: STEP = 16.59 , TOTAL = 9397.7 SECONDS ( 156.6 MIN) CPU UTILIZATION: STEP = 97.05%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49006134 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089422051 E(1)= 0.0 E(2)= -1.0707170324 E(MP2)= -274.3796592376 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.41 , TOTAL = 9699.9 SECONDS ( 161.7 MIN) WALL CLOCK TIME: STEP = 25.56 , TOTAL = 9423.2 SECONDS ( 157.1 MIN) CPU UTILIZATION: STEP = 103.34%, TOTAL = 102.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.45 , TOTAL = 9719.3 SECONDS ( 162.0 MIN) WALL CLOCK TIME: STEP = 18.40 , TOTAL = 9441.6 SECONDS ( 157.4 MIN) CPU UTILIZATION: STEP = 105.75%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9719.5 SECONDS ( 162.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9441.8 SECONDS ( 157.4 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.67 , TOTAL = 9740.1 SECONDS ( 162.3 MIN) WALL CLOCK TIME: STEP = 20.37 , TOTAL = 9462.1 SECONDS ( 157.7 MIN) CPU UTILIZATION: STEP = 101.47%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 10 ICOORD= 3 E= -274.3796592376 -3.843511862E-07 3.230825859E-04 1.118064015E-04 5.501566690E-04 1.006637340E-03 9.726476879E-04-2.307230819E-04-1.537631897E-04 1.577304013E-05 1.447869180E-04 -7.060450317E-05-6.637829882E-06-1.440438045E-04-5.288077993E-05-2.635347643E-05 1.001537140E-04-2.590797000E-05 1.139422315E-05 1.400471601E-05-1.680628342E-05 -3.175984480E-05 5.784908311E-06-3.054570734E-05 3.879590180E-05-1.618014206E-05 -3.652437229E-05-1.683779387E-05-4.794713936E-04-1.041801939E-03-1.092981223E-03 8.892130804E-05-1.202787558E-06-1.075985208E-04-1.143731570E-06 1.613694239E-05 -4.291319282E-05-2.782607665E-06 1.504968670E-05-1.284038234E-05-1.360852163E-05 6.014462988E-07 1.984018683E-05 7.589389536E-06 1.522880521E-05-2.445033483E-05 8.545104375E-06 3.293254463E-05 5.235016156E-05-7.853761737E-07-4.141049382E-06 7.769302735E-05 1.690665958E-06 1.939320239E-05 9.546704321E-06-1.456639823E-05 9.197952210E-07 1.189180072E-05-1.447948703E-05 2.602206052E-06 2.139791117E-05 -3.464497230E-06 1.594027231E-06 1.923555026E-05 -8.096774617E-02 2.646329108E-03 8.616388930E-02 ATOM 11 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.150982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 9740.2 SECONDS ( 162.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9462.2 SECONDS ( 157.7 MIN) CPU UTILIZATION: STEP = 131.27%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62249E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6141 - H 21 Z, SHELL 98, AO 245 0.6074 - H 12 Y, SHELL 62, AO 190 0.5953 - H 21 Y, SHELL 98, AO 244 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5747 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5347 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4548 - C 3 XZ, SHELL 18, AO 68 0.4441 - H 19 X, SHELL 90, AO 231 0.4440 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4238 - C 11 X, SHELL 54, AO 165 0.4234 - C 11 Y, SHELL 54, AO 166 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4145 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4095 - C 11 XZ, SHELL 58, AO 184 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4076 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4005 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3576 - H 19 Z, SHELL 90, AO 233 0.3576 - H 20 Z, SHELL 94, AO 239 0.3540 - C 11 XY, SHELL 58, AO 183 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3391 - C 3 YZ, SHELL 18, AO 69 0.3182 - H 19 S, SHELL 87, AO 228 0.3182 - H 20 S, SHELL 91, AO 234 0.3145 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2548 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.1992 - H 20 Y, SHELL 94, AO 238 0.1992 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1515 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1252 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1137 - C 3 ZZ, SHELL 18, AO 66 0.1106 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1032 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9384E-01 - C 3 Y, SHELL 15, AO 54 0.9260E-01 - C 3 XX, SHELL 18, AO 64 0.9161E-01 - C 11 S, SHELL 55, AO 168 0.8604E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7419E-01 - C 11 Z, SHELL 55, AO 171 0.7240E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6444E-01 - C 11 X, SHELL 55, AO 169 0.6087E-01 - C 11 Y, SHELL 55, AO 170 0.3586E-01 - C 11 X, SHELL 56, AO 173 0.3101E-01 - C 11 Y, SHELL 56, AO 174 0.2807E-01 - H 19 S, SHELL 88, AO 229 0.2806E-01 - H 20 S, SHELL 92, AO 235 0.2733E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1922E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1531E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1427E-01 - C 2 X, SHELL 10, AO 34 0.1427E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1309E-01 - C 11 X, SHELL 57, AO 177 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1138E-01 - C 3 Y, SHELL 16, AO 58 0.1120E-01 - H 19 S, SHELL 89, AO 230 0.1120E-01 - H 20 S, SHELL 93, AO 236 0.1118E-01 - C 3 X, SHELL 16, AO 57 0.1109E-01 - C 4 Y, SHELL 22, AO 81 0.1109E-01 - C 2 Y, SHELL 10, AO 35 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.7710E-02 - H 10 S, SHELL 51, AO 159 0.7709E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7085E-02 - C 3 Z, SHELL 16, AO 59 0.7034E-02 - H 21 S, SHELL 97, AO 242 0.6552E-02 - H 9 S, SHELL 47, AO 153 0.6551E-02 - H 13 S, SHELL 65, AO 194 0.6532E-02 - H 8 S, SHELL 43, AO 147 0.6532E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3804E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2562E-02 - C 2 X, SHELL 11, AO 38 0.2561E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1822E-02 - C 3 S, SHELL 16, AO 56 0.1574E-02 - C 6 Z, SHELL 35, AO 132 0.1520E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9406E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.7004E-03 - C 5 Z, SHELL 29, AO 109 0.7003E-03 - C 1 Z, SHELL 5, AO 17 0.5842E-03 - C 3 Y, SHELL 17, AO 62 0.5398E-03 - C 4 Z, SHELL 23, AO 86 0.5397E-03 - C 2 Z, SHELL 11, AO 40 0.2852E-03 - C 3 Z, SHELL 17, AO 63 0.5698E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3528E-04 - C 4 S, SHELL 23, AO 83 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3347E-04 - C 3 S, SHELL 17, AO 60 0.3319E-04 - C 5 S, SHELL 29, AO 106 0.3319E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332594637 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 9749.8 SECONDS ( 162.5 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 9471.9 SECONDS ( 157.9 MIN) CPU UTILIZATION: STEP = 98.61%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308928713 -273.308928713 0.006923885 0.000816158 0.000000000 1.000000000 2 1 0 -273.308941479 -0.000012766 0.002797845 0.000095942 0.000000000 1.000000000 3 2 0 -273.308942741 -0.000001261 0.000258239 0.000037040 0.000000000 1.000000000 4 3 0 -273.308942781 -0.000000040 0.000104073 0.000007048 0.000000000 1.000000000 5 4 0 -273.308942785 -0.000000004 0.000055928 0.000001891 0.000000000 1.000000000 6 5 0 -273.308942785 0.000000000 0.000013847 0.000000401 0.000000000 1.000000000 7 6 0 -273.308942785 0.000000000 0.000002806 0.000000106 0.000000000 1.000000000 8 7 0 -273.308942785 0.000000000 0.000001301 0.000000027 0.000000000 1.000000000 9 8 0 -273.308942785 0.000000000 0.000000283 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.52 SECONDS ( 1.95 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089427851 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.63 , TOTAL = 9767.4 SECONDS ( 162.8 MIN) WALL CLOCK TIME: STEP = 16.92 , TOTAL = 9488.9 SECONDS ( 158.1 MIN) CPU UTILIZATION: STEP = 104.18%, TOTAL = 102.94% Smallest alpha-alpha delta epsilon is: 0.49025468 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089427851 E(1)= 0.0 E(2)= -1.0706944427 E(MP2)= -274.3796372279 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.29 , TOTAL = 9793.7 SECONDS ( 163.2 MIN) WALL CLOCK TIME: STEP = 25.39 , TOTAL = 9514.3 SECONDS ( 158.6 MIN) CPU UTILIZATION: STEP = 103.53%, TOTAL = 102.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.76 , TOTAL = 9816.5 SECONDS ( 163.6 MIN) WALL CLOCK TIME: STEP = 20.86 , TOTAL = 9535.1 SECONDS ( 158.9 MIN) CPU UTILIZATION: STEP = 109.13%, TOTAL = 102.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9816.6 SECONDS ( 163.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9535.3 SECONDS ( 158.9 MIN) CPU UTILIZATION: STEP = 97.90%, TOTAL = 102.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.50 , TOTAL = 9837.1 SECONDS ( 164.0 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 9555.4 SECONDS ( 159.3 MIN) CPU UTILIZATION: STEP = 101.57%, TOTAL = 102.95% $VIB IVIB= 2 IATOM= 11 ICOORD= 1 E= -274.3796372279 -1.166512624E-04 2.476602957E-05-2.345611313E-05 9.151075291E-05 5.621886764E-05 9.656026113E-05 7.381234133E-04-1.791228799E-05-2.939555795E-04 9.532096956E-05 -4.269460464E-05 9.367856046E-05-1.300968437E-04-3.119370839E-05-2.858735046E-05 1.289049652E-04-3.272702455E-06-5.314809703E-05 1.831301477E-06-1.551717646E-05 -1.323551154E-05 4.575909368E-06-3.008982028E-05 5.353253620E-05-8.136684767E-06 -1.735063046E-05 9.577229079E-07-8.836710488E-06-9.143479253E-06 2.548933837E-05 -5.534433925E-03 4.817442446E-06-4.060163220E-04 8.771058027E-05 9.538708305E-06 -3.815825210E-04-9.822068817E-06 1.770938423E-05-1.088538341E-06-1.178529703E-05 7.191745548E-06 2.263448229E-05 2.659807396E-06 1.557203322E-05-1.531646985E-05 5.030778390E-06 3.180619151E-05 5.507204327E-05 3.558101197E-08 1.797827410E-07 7.968681476E-05-2.981964608E-06-8.564075528E-07-3.519060142E-07 8.008338385E-04 -7.802543479E-04 4.573000602E-04 7.989841229E-04 7.801851655E-04 4.642701606E-04 3.067222737E-03 2.998155099E-07-1.324435730E-04 -8.477407162E-02 1.269904653E-05 8.499137158E-02 ATOM 11 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 -0.009981 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9837.1 SECONDS ( 164.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9555.5 SECONDS ( 159.3 MIN) CPU UTILIZATION: STEP = 88.26%, TOTAL = 102.95% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62475E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 9 Y, SHELL 48, AO 155 0.5664 - H 13 Y, SHELL 66, AO 196 0.5632 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4474 - H 19 X, SHELL 90, AO 231 0.4390 - C 3 XY, SHELL 18, AO 67 0.4386 - H 20 X, SHELL 94, AO 237 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3651 - H 19 Z, SHELL 90, AO 233 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3550 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3519 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3197 - H 19 S, SHELL 87, AO 228 0.3175 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2034 - H 19 Y, SHELL 90, AO 232 0.1983 - H 20 Y, SHELL 94, AO 238 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 16 X, SHELL 78, AO 213 0.1477 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9154E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7478E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6158E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2866E-01 - H 19 S, SHELL 88, AO 229 0.2784E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 4 X, SHELL 22, AO 80 0.1427E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1130E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8043E-02 - H 15 S, SHELL 73, AO 206 0.8034E-02 - H 7 S, SHELL 39, AO 141 0.7711E-02 - H 10 S, SHELL 51, AO 159 0.7699E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6531E-02 - H 16 S, SHELL 77, AO 212 0.6526E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3209E-02 - C 5 X, SHELL 29, AO 107 0.3195E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2559E-02 - C 4 X, SHELL 23, AO 84 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2118E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.7001E-03 - C 5 Z, SHELL 29, AO 109 0.6976E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5411E-03 - C 4 Z, SHELL 23, AO 86 0.5341E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 4 S, SHELL 23, AO 83 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3326E-04 - C 5 S, SHELL 29, AO 106 0.3306E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 333232553 66674 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 9846.8 SECONDS ( 164.1 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 9565.2 SECONDS ( 159.4 MIN) CPU UTILIZATION: STEP = 98.72%, TOTAL = 102.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308936630 -273.308936630 0.053423698 0.000827380 0.000000000 1.000000000 2 1 0 -273.308949768 -0.000013138 0.012711755 0.000095203 0.000000000 1.000000000 3 2 0 -273.308951014 -0.000001246 0.001831055 0.000035060 0.000000000 1.000000000 4 3 0 -273.308951054 -0.000000040 0.000930087 0.000006108 0.000000000 1.000000000 5 4 0 -273.308951057 -0.000000003 0.000094642 0.000001056 0.000000000 1.000000000 6 5 0 -273.308951057 0.000000000 0.000024562 0.000000356 0.000000000 1.000000000 7 6 0 -273.308951057 0.000000000 0.000006125 0.000000058 0.000000000 1.000000000 8 7 0 -273.308951057 0.000000000 0.000001060 0.000000032 0.000000000 1.000000000 9 8 0 -273.308951057 0.000000000 0.000000486 0.000000008 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.39 SECONDS ( 1.93 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089510570 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.52 , TOTAL = 9864.3 SECONDS ( 164.4 MIN) WALL CLOCK TIME: STEP = 17.73 , TOTAL = 9582.9 SECONDS ( 159.7 MIN) CPU UTILIZATION: STEP = 98.79%, TOTAL = 102.94% Smallest alpha-alpha delta epsilon is: 0.49017128 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089510570 E(1)= 0.0 E(2)= -1.0706835489 E(MP2)= -274.3796346059 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.19 , TOTAL = 9890.5 SECONDS ( 164.8 MIN) WALL CLOCK TIME: STEP = 25.31 , TOTAL = 9608.3 SECONDS ( 160.1 MIN) CPU UTILIZATION: STEP = 103.49%, TOTAL = 102.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.23 , TOTAL = 9911.7 SECONDS ( 165.2 MIN) WALL CLOCK TIME: STEP = 19.39 , TOTAL = 9627.6 SECONDS ( 160.5 MIN) CPU UTILIZATION: STEP = 109.48%, TOTAL = 102.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9911.8 SECONDS ( 165.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9627.8 SECONDS ( 160.5 MIN) CPU UTILIZATION: STEP = 99.60%, TOTAL = 102.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 9932.5 SECONDS ( 165.5 MIN) WALL CLOCK TIME: STEP = 20.13 , TOTAL = 9647.9 SECONDS ( 160.8 MIN) CPU UTILIZATION: STEP = 102.44%, TOTAL = 102.95% $VIB IVIB= 2 IATOM= 11 ICOORD= 2 E= -274.3796346059 -1.564299927E-04 1.012413602E-04-5.221924343E-05 2.020508855E-04 6.424427946E-05 -3.296353209E-04-1.679492975E-04 7.559260375E-04 7.819483808E-05 5.256358511E-05 -3.240317547E-05 2.771272652E-04-1.210941224E-04 5.050616247E-06-4.344056228E-06 1.319538874E-04 6.073828338E-06-5.449491542E-05 8.957728370E-06-1.356057019E-05 -4.209953595E-05 9.431513587E-06-3.001428789E-05 5.325510707E-05 3.420459017E-06 -2.203560031E-05-1.114673481E-05-5.876520026E-06-2.204684017E-05 2.156254127E-05 5.583523061E-05-5.876666854E-03-1.346302989E-04 3.264846319E-07 1.463181101E-05 -4.027565181E-05-8.495863171E-06 5.027326982E-06-1.630188808E-05-1.630914036E-05 1.591050773E-06 3.374231068E-05 6.055822319E-06 1.399646860E-05-2.439014586E-06 8.080944361E-06 3.245520999E-05 5.229599218E-05-5.315699450E-07-2.699322760E-07 7.930383049E-05-3.639319901E-06-4.831244513E-06-8.248211502E-07-7.801010062E-04 2.237400884E-03-9.657568289E-04 7.777517466E-04 2.285720624E-03 1.038709883E-03 3.998545320E-06 4.784690089E-04 1.997654063E-05 -8.165224110E-02-2.102440787E-03 8.509997705E-02 ATOM 11 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.724607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9932.5 SECONDS ( 165.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 9648.0 SECONDS ( 160.8 MIN) CPU UTILIZATION: STEP = 89.70%, TOTAL = 102.95% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62570E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6125 - H 21 Z, SHELL 98, AO 245 0.6081 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5927 - H 21 Y, SHELL 98, AO 244 0.5749 - H 13 Z, SHELL 66, AO 197 0.5749 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5357 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4571 - C 3 XZ, SHELL 18, AO 68 0.4404 - H 19 X, SHELL 90, AO 231 0.4403 - H 20 X, SHELL 94, AO 237 0.4394 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4331 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4234 - C 11 X, SHELL 54, AO 165 0.4234 - C 11 Y, SHELL 54, AO 166 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4146 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4109 - C 11 XZ, SHELL 58, AO 184 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4093 - C 11 Z, SHELL 54, AO 167 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4073 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4016 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3613 - H 14 Z, SHELL 70, AO 203 0.3602 - H 20 Z, SHELL 94, AO 239 0.3602 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3481 - C 11 XY, SHELL 58, AO 183 0.3395 - C 3 YZ, SHELL 18, AO 69 0.3180 - H 19 S, SHELL 87, AO 228 0.3180 - H 20 S, SHELL 91, AO 234 0.3132 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2580 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.1986 - H 20 Y, SHELL 94, AO 238 0.1986 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1482 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1478 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1459 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1314 - C 3 S, SHELL 14, AO 48 0.1272 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1177 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1152 - C 3 ZZ, SHELL 18, AO 66 0.1103 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1018 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9391E-01 - C 3 Y, SHELL 15, AO 54 0.9263E-01 - C 3 XX, SHELL 18, AO 64 0.9129E-01 - C 11 S, SHELL 55, AO 168 0.8753E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8369E-01 - C 4 Z, SHELL 21, AO 78 0.8369E-01 - C 2 Z, SHELL 9, AO 32 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7612E-01 - C 5 S, SHELL 27, AO 98 0.7583E-01 - C 11 Z, SHELL 55, AO 171 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7240E-01 - C 3 S, SHELL 15, AO 52 0.7209E-01 - C 4 Y, SHELL 21, AO 77 0.7208E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6800E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6281E-01 - C 11 X, SHELL 55, AO 169 0.6064E-01 - C 11 Y, SHELL 55, AO 170 0.3574E-01 - C 11 X, SHELL 56, AO 173 0.3155E-01 - C 11 Y, SHELL 56, AO 174 0.2806E-01 - H 19 S, SHELL 88, AO 229 0.2806E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2290E-01 - H 10 S, SHELL 50, AO 158 0.2290E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2006E-01 - H 12 S, SHELL 60, AO 187 0.1952E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1557E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 2 X, SHELL 10, AO 34 0.1430E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1316E-01 - C 11 X, SHELL 57, AO 177 0.1295E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1145E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - C 3 X, SHELL 16, AO 57 0.1119E-01 - H 19 S, SHELL 89, AO 230 0.1119E-01 - H 20 S, SHELL 93, AO 236 0.1109E-01 - C 4 Y, SHELL 22, AO 81 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7150E-02 - C 3 Z, SHELL 16, AO 59 0.6984E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 9 S, SHELL 47, AO 153 0.6551E-02 - H 13 S, SHELL 65, AO 194 0.6531E-02 - H 8 S, SHELL 43, AO 147 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3848E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 1 X, SHELL 5, AO 15 0.3204E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2561E-02 - C 2 X, SHELL 11, AO 38 0.2561E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.1833E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1523E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9603E-03 - C 11 Z, SHELL 57, AO 179 0.9202E-03 - C 6 Y, SHELL 35, AO 131 0.7002E-03 - C 5 Z, SHELL 29, AO 109 0.7001E-03 - C 1 Z, SHELL 5, AO 17 0.5845E-03 - C 3 Y, SHELL 17, AO 62 0.5395E-03 - C 4 Z, SHELL 23, AO 86 0.5394E-03 - C 2 Z, SHELL 11, AO 40 0.2902E-03 - C 3 Z, SHELL 17, AO 63 0.5864E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 4 S, SHELL 23, AO 83 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3384E-04 - C 3 S, SHELL 17, AO 60 0.3322E-04 - C 5 S, SHELL 29, AO 106 0.3322E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332493305 66527 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.70 , TOTAL = 9942.2 SECONDS ( 165.7 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 9657.7 SECONDS ( 161.0 MIN) CPU UTILIZATION: STEP = 99.49%, TOTAL = 102.95% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308983845 -273.308983845 0.014087726 0.000622509 0.000000000 1.000000000 2 1 0 -273.308995934 -0.000012089 0.002923511 0.000088446 0.000000000 1.000000000 3 2 0 -273.308996814 -0.000000880 0.000970952 0.000035948 0.000000000 1.000000000 4 3 0 -273.308996868 -0.000000054 0.000126840 0.000007491 0.000000000 1.000000000 5 4 0 -273.308996872 -0.000000003 0.000101733 0.000001806 0.000000000 1.000000000 6 5 0 -273.308996872 0.000000000 0.000022759 0.000000592 0.000000000 1.000000000 7 6 0 -273.308996872 0.000000000 0.000016274 0.000000105 0.000000000 1.000000000 8 7 0 -273.308996872 0.000000000 0.000003692 0.000000038 0.000000000 1.000000000 9 8 0 -273.308996872 0.000000000 0.000000373 0.000000011 0.000000000 1.000000000 10 9 0 -273.308996872 0.000000000 0.000000364 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 18.66 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089968719 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 18.77 , TOTAL = 9961.0 SECONDS ( 166.0 MIN) WALL CLOCK TIME: STEP = 18.05 , TOTAL = 9675.8 SECONDS ( 161.3 MIN) CPU UTILIZATION: STEP = 103.97%, TOTAL = 102.95% Smallest alpha-alpha delta epsilon is: 0.49030618 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089968719 E(1)= 0.0 E(2)= -1.0706424236 E(MP2)= -274.3796392955 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 25.85 , TOTAL = 9986.8 SECONDS ( 166.4 MIN) WALL CLOCK TIME: STEP = 25.17 , TOTAL = 9700.9 SECONDS ( 161.7 MIN) CPU UTILIZATION: STEP = 102.69%, TOTAL = 102.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.76 , TOTAL = 10009.6 SECONDS ( 166.8 MIN) WALL CLOCK TIME: STEP = 19.87 , TOTAL = 9720.8 SECONDS ( 162.0 MIN) CPU UTILIZATION: STEP = 114.52%, TOTAL = 102.97% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10009.7 SECONDS ( 166.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9720.9 SECONDS ( 162.0 MIN) CPU UTILIZATION: STEP = 99.38%, TOTAL = 102.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.61 , TOTAL = 10030.3 SECONDS ( 167.2 MIN) WALL CLOCK TIME: STEP = 20.17 , TOTAL = 9741.1 SECONDS ( 162.4 MIN) CPU UTILIZATION: STEP = 102.16%, TOTAL = 102.97% $VIB IVIB= 2 IATOM= 11 ICOORD= 3 E= -274.3796392955 -1.202296511E-04 3.133347710E-05-3.076537853E-05 8.274924097E-05 1.312644475E-05 1.949712404E-04-5.018153373E-04-2.412841454E-05 1.952522455E-03 9.502225493E-05 9.199605671E-07 1.981896364E-04-1.339214503E-04-3.071248962E-05-2.636133563E-05 1.308128742E-04-6.170634760E-06-5.625744576E-05 4.851361906E-06-1.218238899E-05 -1.718132579E-05 7.684943017E-06-3.094404424E-05 5.288536116E-05-8.965694534E-06 1.251871656E-06-2.388391660E-05-1.489010085E-05 3.567720506E-06 1.350345699E-05 -2.380217693E-04 5.621628554E-06-4.942923913E-03 3.739215434E-06 9.613139253E-06 4.693000473E-06-1.010678397E-05-3.657660310E-07-2.520935165E-05-1.760676765E-05 -5.526787731E-06 1.038207235E-05 5.762272605E-06 1.236707332E-05-1.915207043E-05 8.339984986E-06 3.291662525E-05 5.428352506E-05 7.881779730E-08 9.038711981E-08 7.932468550E-05-3.926393358E-06-8.238150491E-07-6.353061507E-07 4.349630647E-04 -1.014469910E-03 1.043892052E-03 4.330464814E-04 1.013830832E-03 1.050630997E-03 -1.575665634E-04 6.850925730E-07 4.870915602E-04 -8.250023620E-02 1.068042794E-05 8.530074946E-02 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.709692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 10030.4 SECONDS ( 167.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 9741.2 SECONDS ( 162.4 MIN) CPU UTILIZATION: STEP = 133.85%, TOTAL = 102.97% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62496E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6117 - H 12 Y, SHELL 62, AO 190 0.6108 - H 21 Z, SHELL 98, AO 245 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5384 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4553 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4399 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4331 - C 2 XZ, SHELL 12, AO 45 0.4331 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4146 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4073 - C 3 Y, SHELL 14, AO 50 0.4071 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3814 - C 4 XY, SHELL 24, AO 90 0.3814 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3039 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1490 - H 12 X, SHELL 62, AO 189 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1177 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9390E-01 - C 3 Y, SHELL 15, AO 54 0.9363E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7480E-01 - C 11 Z, SHELL 55, AO 171 0.7252E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7208E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6930E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6595E-01 - C 2 X, SHELL 9, AO 30 0.6595E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6305E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2042E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1117E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7707E-02 - H 10 S, SHELL 51, AO 159 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7112E-02 - C 3 Z, SHELL 16, AO 59 0.6978E-02 - H 21 S, SHELL 97, AO 242 0.6552E-02 - H 9 S, SHELL 47, AO 153 0.6551E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6287E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1830E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1519E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.6989E-03 - C 1 Z, SHELL 5, AO 17 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 4 Z, SHELL 23, AO 86 0.5378E-03 - C 2 Z, SHELL 11, AO 40 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4430E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3355E-04 - C 3 S, SHELL 17, AO 60 0.3315E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332560971 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 10040.0 SECONDS ( 167.3 MIN) WALL CLOCK TIME: STEP = 9.76 , TOTAL = 9750.9 SECONDS ( 162.5 MIN) CPU UTILIZATION: STEP = 98.97%, TOTAL = 102.96% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308895245 -273.308895245 0.006265667 0.000423104 0.000000000 1.000000000 2 1 0 -273.308900086 -0.000004840 0.003047323 0.000064273 0.000000000 1.000000000 3 2 0 -273.308900563 -0.000000478 0.000454058 0.000044752 0.000000000 1.000000000 4 3 0 -273.308900616 -0.000000053 0.000145933 0.000010133 0.000000000 1.000000000 5 4 0 -273.308900620 -0.000000003 0.000024513 0.000001822 0.000000000 1.000000000 6 5 0 -273.308900620 0.000000000 0.000006920 0.000000658 0.000000000 1.000000000 7 6 0 -273.308900620 0.000000000 0.000003202 0.000000077 0.000000000 1.000000000 8 7 0 -273.308900620 0.000000000 0.000001496 0.000000029 0.000000000 1.000000000 9 8 0 -273.308900620 0.000000000 0.000000120 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.80 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089006198 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.89 , TOTAL = 10056.9 SECONDS ( 167.6 MIN) WALL CLOCK TIME: STEP = 16.88 , TOTAL = 9767.8 SECONDS ( 162.8 MIN) CPU UTILIZATION: STEP = 100.12%, TOTAL = 102.96% Smallest alpha-alpha delta epsilon is: 0.49025313 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089006198 E(1)= 0.0 E(2)= -1.0707478478 E(MP2)= -274.3796484676 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.50 , TOTAL = 10083.4 SECONDS ( 168.1 MIN) WALL CLOCK TIME: STEP = 25.61 , TOTAL = 9793.4 SECONDS ( 163.2 MIN) CPU UTILIZATION: STEP = 103.48%, TOTAL = 102.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.87 , TOTAL = 10105.3 SECONDS ( 168.4 MIN) WALL CLOCK TIME: STEP = 19.11 , TOTAL = 9812.5 SECONDS ( 163.5 MIN) CPU UTILIZATION: STEP = 114.48%, TOTAL = 102.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10105.4 SECONDS ( 168.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9812.6 SECONDS ( 163.5 MIN) CPU UTILIZATION: STEP = 98.60%, TOTAL = 102.98% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.61 , TOTAL = 10126.0 SECONDS ( 168.8 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 9832.8 SECONDS ( 163.9 MIN) CPU UTILIZATION: STEP = 102.14%, TOTAL = 102.98% $VIB IVIB= 2 IATOM= 12 ICOORD= 1 E= -274.3796484676 -1.345328333E-04 5.513801987E-05-3.774373100E-05 2.496336194E-04 5.199176285E-05 -2.680697954E-05 2.750007930E-03-2.142262163E-05-3.447630982E-05 2.626615700E-04 -4.087763713E-05-3.053551536E-05-1.487891050E-04-5.297445026E-05-3.516008864E-05 1.299420377E-04-7.980381479E-06-5.402695391E-05 2.580294986E-06-1.380906758E-05 -2.123363182E-05 3.451509341E-06-3.011790308E-05 5.978590954E-05-6.586627038E-06 -3.641995933E-05-2.853723519E-06-1.430735261E-05-1.608747448E-05 2.803072192E-05 1.792397025E-04 6.271105154E-06-9.043114446E-05-3.200930311E-03 9.913177329E-06 8.002516594E-05-7.551015853E-06 3.720914980E-05-4.464248206E-06-1.727072870E-05 1.353399355E-05 2.452826637E-05 3.534363561E-06 1.412942011E-05-2.318613281E-05 4.099147763E-06 3.211567437E-05 6.137729450E-05-1.079437998E-06 1.150484181E-07 7.670373555E-05-3.177308780E-06-8.150109427E-07 0.000000000E+00-1.813692427E-05 2.163626459E-06 1.166907912E-05-2.032134099E-05-2.660532223E-06 1.837082812E-05 -1.246718861E-05 5.840612576E-07 4.179290326E-07 -7.711036655E-02 8.767686141E-06 8.468879284E-02 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 -0.009689 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10126.1 SECONDS ( 168.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 9832.9 SECONDS ( 163.9 MIN) CPU UTILIZATION: STEP = 89.61%, TOTAL = 102.98% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62498E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 9 Y, SHELL 48, AO 155 0.5663 - H 13 Y, SHELL 66, AO 196 0.5632 - H 8 Y, SHELL 44, AO 149 0.5631 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4111 - C 5 Y, SHELL 26, AO 96 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3814 - C 4 XY, SHELL 24, AO 90 0.3811 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1929 - H 14 Y, SHELL 70, AO 202 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1103 - C 4 YY, SHELL 24, AO 88 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7209E-01 - C 4 Y, SHELL 21, AO 77 0.7205E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6593E-01 - C 2 X, SHELL 9, AO 30 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1295E-01 - C 1 Y, SHELL 4, AO 12 0.1293E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7709E-02 - H 14 S, SHELL 69, AO 200 0.7702E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6554E-02 - H 13 S, SHELL 65, AO 194 0.6545E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1224E-02 - C 2 Y, SHELL 11, AO 39 0.1220E-02 - C 4 Y, SHELL 23, AO 85 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6992E-03 - C 5 Z, SHELL 29, AO 109 0.6984E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5379E-03 - C 4 Z, SHELL 23, AO 86 0.5373E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 2 S, SHELL 11, AO 37 0.3528E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332704693 66569 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 10135.7 SECONDS ( 168.9 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 9842.6 SECONDS ( 164.0 MIN) CPU UTILIZATION: STEP = 99.05%, TOTAL = 102.98% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308977692 -273.308977692 0.005118935 0.000155397 0.000000000 1.000000000 2 1 0 -273.308978887 -0.000001195 0.001275469 0.000041209 0.000000000 1.000000000 3 2 0 -273.308978995 -0.000000107 0.000163336 0.000008821 0.000000000 1.000000000 4 3 0 -273.308978998 -0.000000003 0.000078095 0.000001825 0.000000000 1.000000000 5 4 0 -273.308978998 0.000000000 0.000006289 0.000000437 0.000000000 1.000000000 6 5 0 -273.308978998 0.000000000 0.000004436 0.000000142 0.000000000 1.000000000 7 6 0 -273.308978998 0.000000000 0.000000928 0.000000019 0.000000000 1.000000000 8 7 0 -273.308978998 0.000000000 0.000000118 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.29 SECONDS ( 1.79 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089789984 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.38 , TOTAL = 10150.1 SECONDS ( 169.2 MIN) WALL CLOCK TIME: STEP = 15.36 , TOTAL = 9857.9 SECONDS ( 164.3 MIN) CPU UTILIZATION: STEP = 93.66%, TOTAL = 102.96% Smallest alpha-alpha delta epsilon is: 0.49019536 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089789984 E(1)= 0.0 E(2)= -1.0706827845 E(MP2)= -274.3796617829 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.41 , TOTAL = 10176.5 SECONDS ( 169.6 MIN) WALL CLOCK TIME: STEP = 25.72 , TOTAL = 9883.7 SECONDS ( 164.7 MIN) CPU UTILIZATION: STEP = 102.68%, TOTAL = 102.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.87 , TOTAL = 10197.4 SECONDS ( 170.0 MIN) WALL CLOCK TIME: STEP = 19.16 , TOTAL = 9902.8 SECONDS ( 165.0 MIN) CPU UTILIZATION: STEP = 108.93%, TOTAL = 102.97% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10197.5 SECONDS ( 170.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9903.0 SECONDS ( 165.0 MIN) CPU UTILIZATION: STEP = 99.66%, TOTAL = 102.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.55 , TOTAL = 10218.1 SECONDS ( 170.3 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 9923.2 SECONDS ( 165.4 MIN) CPU UTILIZATION: STEP = 101.60%, TOTAL = 102.97% $VIB IVIB= 2 IATOM= 12 ICOORD= 2 E= -274.3796617829 -1.343465478E-04 3.817419007E-05-1.669141793E-05-1.791125684E-04 7.880829452E-05 -3.474826227E-05-1.607652888E-04 4.398130945E-04 7.452810721E-05 4.317518446E-04 -1.151620195E-05-1.629018792E-05-1.437346762E-04-5.872990570E-05-4.372846173E-05 1.321265823E-04-2.815096633E-06-5.189718813E-05 1.101818728E-05-1.330719152E-05 -1.707676236E-05 1.504711874E-05-3.176101386E-05 4.861764089E-05-2.729053872E-05 2.945075366E-05-4.301140074E-05-6.058004826E-06-2.155244981E-05 3.578933842E-05 9.223936397E-05 4.959863699E-06-9.125401549E-05-4.076186329E-06-5.513389553E-04 -3.980225381E-05 2.153978943E-05 5.629447860E-05 1.533844052E-05-1.632454939E-05 1.974541397E-06 1.946196233E-05 4.058013318E-06 1.426142685E-05-2.730374103E-05 2.547987669E-06 3.077591121E-05 5.695248958E-05-5.265810566E-07 1.842558049E-06 7.929675725E-05-3.644392124E-06-2.324032330E-06-8.464507287E-07-1.039962346E-05 -8.083620117E-07 1.436047209E-05-2.126020481E-05 1.205084744E-06 1.917795642E-05 -2.789724923E-06-3.406986958E-06 1.912697590E-05 -8.165140618E-02 1.581823201E-04 8.503079804E-02 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.845692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 10218.1 SECONDS ( 170.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9923.2 SECONDS ( 165.4 MIN) CPU UTILIZATION: STEP = 123.09%, TOTAL = 102.97% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62500E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6076 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5747 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4550 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4388 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4067 - C 11 XZ, SHELL 58, AO 184 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3395 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1457 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1175 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9387E-01 - C 3 Y, SHELL 15, AO 54 0.9251E-01 - C 3 XX, SHELL 18, AO 64 0.9157E-01 - C 11 S, SHELL 55, AO 168 0.8648E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7694E-01 - C 6 S, SHELL 33, AO 121 0.7613E-01 - C 1 S, SHELL 3, AO 6 0.7613E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7478E-01 - C 11 Z, SHELL 55, AO 171 0.7242E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6781E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6303E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2006E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1296E-01 - C 5 Y, SHELL 28, AO 104 0.1296E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.7707E-02 - H 10 S, SHELL 51, AO 159 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7161E-02 - C 3 Z, SHELL 16, AO 59 0.6972E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 9 S, SHELL 47, AO 153 0.6551E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6236E-02 - H 12 S, SHELL 61, AO 188 0.3815E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2213E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2053E-02 - C 4 S, SHELL 22, AO 79 0.2053E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1513E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.6989E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2884E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3344E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332564294 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 10227.8 SECONDS ( 170.5 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 9932.9 SECONDS ( 165.5 MIN) CPU UTILIZATION: STEP = 99.37%, TOTAL = 102.97% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308987888 -273.308987888 0.001766181 0.000142172 0.000000000 1.000000000 2 1 0 -273.308989045 -0.000001156 0.000692925 0.000030674 0.000000000 1.000000000 3 2 0 -273.308989149 -0.000000105 0.000080717 0.000007538 0.000000000 1.000000000 4 3 0 -273.308989153 -0.000000004 0.000032400 0.000002063 0.000000000 1.000000000 5 4 0 -273.308989154 -0.000000001 0.000010750 0.000000386 0.000000000 1.000000000 6 5 0 -273.308989154 0.000000000 0.000004762 0.000000115 0.000000000 1.000000000 7 6 0 -273.308989154 0.000000000 0.000000412 0.000000033 0.000000000 1.000000000 8 7 0 -273.308989154 0.000000000 0.000000192 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.46 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3089891536 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.52 , TOTAL = 10242.3 SECONDS ( 170.7 MIN) WALL CLOCK TIME: STEP = 15.02 , TOTAL = 9948.0 SECONDS ( 165.8 MIN) CPU UTILIZATION: STEP = 96.69%, TOTAL = 102.96% Smallest alpha-alpha delta epsilon is: 0.49019820 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089891536 E(1)= 0.0 E(2)= -1.0706721708 E(MP2)= -274.3796613244 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.72 , TOTAL = 10269.0 SECONDS ( 171.2 MIN) WALL CLOCK TIME: STEP = 26.49 , TOTAL = 9974.5 SECONDS ( 166.2 MIN) CPU UTILIZATION: STEP = 100.87%, TOTAL = 102.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.86 , TOTAL = 10288.9 SECONDS ( 171.5 MIN) WALL CLOCK TIME: STEP = 18.94 , TOTAL = 9993.4 SECONDS ( 166.6 MIN) CPU UTILIZATION: STEP = 104.86%, TOTAL = 102.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10289.0 SECONDS ( 171.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 9993.5 SECONDS ( 166.6 MIN) CPU UTILIZATION: STEP = 98.35%, TOTAL = 102.96% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 10309.6 SECONDS ( 171.8 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 10013.7 SECONDS ( 166.9 MIN) CPU UTILIZATION: STEP = 102.16%, TOTAL = 102.95% $VIB IVIB= 2 IATOM= 12 ICOORD= 3 E= -274.3796613244 -1.221668153E-04 4.847999095E-05-4.554491278E-05 2.795459561E-04 3.751264003E-05 -8.355806764E-06-2.635207038E-04-1.819413555E-05 5.336500062E-04 2.907941791E-04 -2.754862117E-05-1.591462133E-05-1.371066863E-04-4.836316800E-05-2.840219835E-05 1.309732962E-04-8.045071063E-06-5.616316507E-05 4.788100355E-06-1.306656878E-05 -2.284904595E-05 5.033030521E-06-3.212400784E-05 5.358749901E-05 1.060507869E-05 -3.984368891E-05-1.429119542E-06-1.550305149E-05-1.001042472E-05 2.717955509E-05 -2.496949280E-04 7.596778022E-06-4.999102645E-05 1.186417242E-04 9.579842183E-06 -6.049618028E-04 8.867864433E-06 4.026309680E-05-3.106947430E-06-1.847269966E-05 7.048889232E-06 2.341053416E-05 5.848228722E-06 1.328043131E-05-2.490755127E-05 5.544238764E-06 3.401073298E-05 5.519348811E-05-2.899854910E-06 1.351034918E-07 7.842156295E-05-3.574331247E-06-8.775978072E-07-1.593575525E-07-9.302526517E-06 -4.669369401E-06 6.449739832E-07-1.155646686E-05 4.208696601E-06 7.278133850E-06 -2.684363225E-05 6.264530090E-07 8.241979988E-05 -8.270779785E-02 7.693600297E-06 8.525352758E-02 ATOM 13 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.392429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10309.7 SECONDS ( 171.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10013.8 SECONDS ( 166.9 MIN) CPU UTILIZATION: STEP = 89.85%, TOTAL = 102.95% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62536E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5707 - H 13 Z, SHELL 66, AO 197 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5625 - H 13 Y, SHELL 66, AO 196 0.5494 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4388 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4348 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4318 - C 4 XZ, SHELL 24, AO 91 0.4315 - H 10 X, SHELL 52, AO 160 0.4310 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 4 X, SHELL 20, AO 72 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4108 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4067 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3807 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3611 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3045 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2927 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1928 - H 14 Y, SHELL 70, AO 202 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1446 - H 13 X, SHELL 66, AO 195 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1102 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9727E-01 - C 4 XX, SHELL 24, AO 87 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9384E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8561E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8361E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7520E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7201E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6787E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6457E-01 - C 4 X, SHELL 21, AO 76 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2124E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1421E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7709E-02 - H 14 S, SHELL 69, AO 200 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7629E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6495E-02 - H 13 S, SHELL 65, AO 194 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2045E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1224E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9199E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.6987E-03 - C 5 Z, SHELL 29, AO 109 0.5846E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4430E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 4 S, SHELL 23, AO 83 0.3529E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332596592 66547 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 10319.3 SECONDS ( 172.0 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 10023.5 SECONDS ( 167.1 MIN) CPU UTILIZATION: STEP = 98.93%, TOTAL = 102.95% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309026572 -273.309026572 0.003778194 0.000301419 0.000000000 1.000000000 2 1 0 -273.309031415 -0.000004843 0.001424981 0.000040607 0.000000000 1.000000000 3 2 0 -273.309031873 -0.000000457 0.000252172 0.000030287 0.000000000 1.000000000 4 3 0 -273.309031918 -0.000000045 0.000140261 0.000003886 0.000000000 1.000000000 5 4 0 -273.309031921 -0.000000003 0.000018266 0.000001240 0.000000000 1.000000000 6 5 0 -273.309031921 0.000000000 0.000007602 0.000000412 0.000000000 1.000000000 7 6 0 -273.309031921 0.000000000 0.000003587 0.000000068 0.000000000 1.000000000 8 7 0 -273.309031921 0.000000000 0.000001003 0.000000015 0.000000000 1.000000000 9 8 0 -273.309031921 0.000000000 0.000000134 0.000000004 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.05 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090319210 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.15 , TOTAL = 10335.5 SECONDS ( 172.3 MIN) WALL CLOCK TIME: STEP = 16.04 , TOTAL = 10039.6 SECONDS ( 167.3 MIN) CPU UTILIZATION: STEP = 100.68%, TOTAL = 102.95% Smallest alpha-alpha delta epsilon is: 0.49014369 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090319210 E(1)= 0.0 E(2)= -1.0706160313 E(MP2)= -274.3796479523 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.38 , TOTAL = 10361.8 SECONDS ( 172.7 MIN) WALL CLOCK TIME: STEP = 25.77 , TOTAL = 10065.3 SECONDS ( 167.8 MIN) CPU UTILIZATION: STEP = 102.35%, TOTAL = 102.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.22 , TOTAL = 10382.1 SECONDS ( 173.0 MIN) WALL CLOCK TIME: STEP = 19.98 , TOTAL = 10085.3 SECONDS ( 168.1 MIN) CPU UTILIZATION: STEP = 101.18%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10382.2 SECONDS ( 173.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10085.4 SECONDS ( 168.1 MIN) CPU UTILIZATION: STEP = 99.03%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.69 , TOTAL = 10402.9 SECONDS ( 173.4 MIN) WALL CLOCK TIME: STEP = 20.26 , TOTAL = 10105.7 SECONDS ( 168.4 MIN) CPU UTILIZATION: STEP = 102.10%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 13 ICOORD= 1 E= -274.3796479523 -1.328439560E-04 4.576068070E-05-3.337818814E-05 1.180958094E-04 3.769110194E-05 -2.341246836E-05-2.421300971E-05-1.324869951E-05 6.560756134E-05 3.172517724E-03 8.934370331E-06-2.090429837E-04-5.586505379E-05-4.763534269E-05-2.186471236E-05 1.272066519E-04-5.342007400E-06-4.604396517E-05 7.510884686E-06-1.279558491E-05 -2.185460130E-05 8.178040696E-06-3.226733960E-05 5.349112874E-05-7.087814763E-06 -6.768878508E-06-1.640089775E-05-1.354710818E-05-1.345857814E-05 3.010458223E-05 8.568915187E-05 2.902134520E-06-1.024338156E-04-3.800215738E-06 3.446556220E-05 -2.788271476E-05-3.333332029E-03-7.244879774E-05 1.961710574E-04 1.025665899E-04 2.538016332E-05 1.181869588E-05 4.186459230E-06 1.123176445E-05-2.573707616E-05 -5.136379371E-07 3.008792353E-05 3.483710210E-05-4.540891567E-06 6.804457696E-06 7.572157018E-05-7.320732412E-06-1.201998095E-06-7.179463576E-07-1.394316415E-05 -6.961393924E-07 1.350800393E-05-2.179618474E-05 4.659062603E-07 2.037124395E-05 -7.147513835E-06 2.139301613E-06 2.713842263E-05 -7.755851859E-02 8.611047446E-04 8.418988542E-02 ATOM 13 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.432576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10402.9 SECONDS ( 173.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10105.7 SECONDS ( 168.4 MIN) CPU UTILIZATION: STEP = 44.74%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62596E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5747 - H 9 Z, SHELL 48, AO 156 0.5747 - H 13 Z, SHELL 66, AO 197 0.5673 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5494 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 14 X, SHELL 70, AO 201 0.4321 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3817 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3755 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3098 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 9 S, SHELL 45, AO 151 0.3054 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1476 - H 13 X, SHELL 66, AO 195 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1102 - C 4 YY, SHELL 24, AO 88 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9828E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9383E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7691E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7522E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7212E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6787E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6586E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3153E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2159E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1524E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1293E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.1102E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7703E-02 - H 14 S, SHELL 69, AO 200 0.7632E-02 - H 17 S, SHELL 81, AO 218 0.7110E-02 - C 3 Z, SHELL 16, AO 59 0.6972E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6531E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6527E-02 - H 16 S, SHELL 77, AO 212 0.6221E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2906E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2118E-02 - C 5 S, SHELL 28, AO 102 0.2118E-02 - C 1 S, SHELL 4, AO 10 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.2049E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1575E-02 - C 6 Z, SHELL 35, AO 132 0.1514E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1224E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 1 Z, SHELL 5, AO 17 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.5850E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 2 Z, SHELL 11, AO 40 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.2878E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4437E-04 - C 6 S, SHELL 35, AO 129 0.3535E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3319E-04 - C 1 S, SHELL 5, AO 14 0.3315E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332602050 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 10412.6 SECONDS ( 173.5 MIN) WALL CLOCK TIME: STEP = 10.05 , TOTAL = 10115.8 SECONDS ( 168.6 MIN) CPU UTILIZATION: STEP = 96.28%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308967177 -273.308967177 0.002223556 0.000087969 0.000000000 1.000000000 2 1 0 -273.308968348 -0.000001171 0.000513103 0.000024052 0.000000000 1.000000000 3 2 0 -273.308968459 -0.000000111 0.000093661 0.000004435 0.000000000 1.000000000 4 3 0 -273.308968463 -0.000000004 0.000026541 0.000002336 0.000000000 1.000000000 5 4 0 -273.308968463 -0.000000001 0.000014495 0.000000404 0.000000000 1.000000000 6 5 0 -273.308968463 0.000000000 0.000002468 0.000000126 0.000000000 1.000000000 7 6 0 -273.308968463 0.000000000 0.000000419 0.000000026 0.000000000 1.000000000 8 7 0 -273.308968463 0.000000000 0.000000149 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.51 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089684632 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.60 , TOTAL = 10427.2 SECONDS ( 173.8 MIN) WALL CLOCK TIME: STEP = 14.97 , TOTAL = 10130.8 SECONDS ( 168.8 MIN) CPU UTILIZATION: STEP = 97.54%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49021680 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089684632 E(1)= 0.0 E(2)= -1.0706936398 E(MP2)= -274.3796621030 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.32 , TOTAL = 10453.5 SECONDS ( 174.2 MIN) WALL CLOCK TIME: STEP = 25.28 , TOTAL = 10156.0 SECONDS ( 169.3 MIN) CPU UTILIZATION: STEP = 104.09%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.05 , TOTAL = 10473.5 SECONDS ( 174.6 MIN) WALL CLOCK TIME: STEP = 18.22 , TOTAL = 10174.3 SECONDS ( 169.6 MIN) CPU UTILIZATION: STEP = 110.05%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 10473.7 SECONDS ( 174.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10174.4 SECONDS ( 169.6 MIN) CPU UTILIZATION: STEP = 108.80%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.79 , TOTAL = 10494.5 SECONDS ( 174.9 MIN) WALL CLOCK TIME: STEP = 20.30 , TOTAL = 10194.7 SECONDS ( 169.9 MIN) CPU UTILIZATION: STEP = 102.44%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 13 ICOORD= 2 E= -274.3796621030 -1.303800463E-04 5.069708134E-05-3.188974012E-05 1.307134102E-04 3.553591388E-05 -2.475500947E-05 1.281821389E-04 1.466772197E-05 7.379790322E-05 1.792299065E-04 4.361686586E-04-4.282663587E-05-1.619538611E-04-4.239657911E-05-2.611367403E-05 1.394561091E-04-6.286084924E-06-6.001227739E-05 6.956173842E-06-1.359649216E-05 -2.234374558E-05 6.370492519E-06-3.036852815E-05 5.345327081E-05-8.554530460E-06 -1.107021298E-05-1.219680211E-05-1.389484175E-05-1.654806152E-05 3.085495541E-05 9.605045730E-05-2.448078407E-06-1.060470350E-04 2.376414091E-05 5.190565956E-05 -1.381051673E-05-8.273171035E-05-5.041775059E-04-3.233836639E-05-2.803570121E-04 3.634044169E-06 4.995037172E-05 4.213703553E-06 1.426147966E-05-2.351234882E-05 1.188326827E-05 2.365638009E-05 5.790308728E-05-2.971663365E-07-1.837382632E-06 7.732740509E-05-3.812307223E-06-1.521964057E-07-2.898661213E-07-1.620395159E-05 -9.029204270E-07 1.440100597E-05-1.968473627E-05 4.848009663E-07 1.667313687E-05 -8.949637222E-06-1.227696334E-06 2.177487970E-05 -8.245032699E-02-9.705232236E-04 8.553965090E-02 ATOM 13 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.747888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10494.5 SECONDS ( 174.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10194.7 SECONDS ( 169.9 MIN) CPU UTILIZATION: STEP = 89.88%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62344E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5929 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5738 - H 13 Z, SHELL 66, AO 197 0.5665 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4352 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4319 - C 4 XZ, SHELL 24, AO 91 0.4315 - H 10 X, SHELL 52, AO 160 0.4312 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4093 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4070 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3815 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3611 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3057 - H 13 S, SHELL 63, AO 192 0.3056 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2926 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1481 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1104 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9850E-01 - C 4 XX, SHELL 24, AO 87 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9384E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9155E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8566E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8363E-01 - C 4 Z, SHELL 21, AO 78 0.7695E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7538E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7240E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7205E-01 - C 4 Y, SHELL 21, AO 77 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6609E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2290E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1431E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1198E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1115E-01 - C 3 X, SHELL 16, AO 57 0.1110E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8042E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7118E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6555E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6531E-02 - H 16 S, SHELL 77, AO 212 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6225E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2559E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2212E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2054E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1514E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1224E-02 - C 4 Y, SHELL 23, AO 85 0.1221E-02 - C 2 Y, SHELL 11, AO 39 0.9434E-03 - C 11 Z, SHELL 57, AO 179 0.9205E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 5 Z, SHELL 29, AO 109 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3534E-04 - C 4 S, SHELL 23, AO 83 0.3526E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3315E-04 - C 5 S, SHELL 29, AO 106 0.3313E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332579431 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 10504.2 SECONDS ( 175.1 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 10204.5 SECONDS ( 170.1 MIN) CPU UTILIZATION: STEP = 99.06%, TOTAL = 102.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308972969 -273.308972969 0.001980467 0.000080541 0.000000000 1.000000000 2 1 0 -273.308974139 -0.000001170 0.000582895 0.000022185 0.000000000 1.000000000 3 2 0 -273.308974247 -0.000000108 0.000082693 0.000005435 0.000000000 1.000000000 4 3 0 -273.308974251 -0.000000004 0.000033122 0.000002245 0.000000000 1.000000000 5 4 0 -273.308974251 -0.000000001 0.000012488 0.000000297 0.000000000 1.000000000 6 5 0 -273.308974251 0.000000000 0.000003052 0.000000121 0.000000000 1.000000000 7 6 0 -273.308974251 0.000000000 0.000000774 0.000000024 0.000000000 1.000000000 8 7 0 -273.308974251 0.000000000 0.000000223 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.18 SECONDS ( 1.77 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089742515 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.26 , TOTAL = 10518.4 SECONDS ( 175.3 MIN) WALL CLOCK TIME: STEP = 14.45 , TOTAL = 10218.9 SECONDS ( 170.3 MIN) CPU UTILIZATION: STEP = 98.67%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49019027 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089742515 E(1)= 0.0 E(2)= -1.0706873839 E(MP2)= -274.3796616354 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.01 , TOTAL = 10544.4 SECONDS ( 175.7 MIN) WALL CLOCK TIME: STEP = 26.13 , TOTAL = 10245.1 SECONDS ( 170.8 MIN) CPU UTILIZATION: STEP = 99.53%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.23 , TOTAL = 10563.7 SECONDS ( 176.1 MIN) WALL CLOCK TIME: STEP = 18.80 , TOTAL = 10263.9 SECONDS ( 171.1 MIN) CPU UTILIZATION: STEP = 102.30%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10563.8 SECONDS ( 176.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10264.0 SECONDS ( 171.1 MIN) CPU UTILIZATION: STEP = 99.60%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.67 , TOTAL = 10584.5 SECONDS ( 176.4 MIN) WALL CLOCK TIME: STEP = 20.26 , TOTAL = 10284.3 SECONDS ( 171.4 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 102.92% $VIB IVIB= 2 IATOM= 13 ICOORD= 3 E= -274.3796616354 -1.310734649E-04 4.838147997E-05-3.319624063E-05 1.160786959E-04 3.693205314E-05 -2.288819812E-05-6.807576316E-07-3.748795497E-06 8.436663605E-05-4.788129247E-05 -6.253321605E-05 4.468105000E-04-4.878143754E-04-5.556833573E-05 1.972788484E-05 1.217928204E-04 5.081010088E-06-7.213078522E-05 7.417922863E-06-1.419842390E-05 -2.248179886E-05 9.931006829E-06-2.881640051E-05 5.295293941E-05-5.722935939E-06 -1.399280942E-05-1.549074512E-05-1.120835830E-05-1.535976162E-05 3.109838766E-05 1.056271625E-04 6.146068741E-06-1.041668086E-04 1.045477000E-05 3.935446043E-05 -2.892648491E-05 2.072379404E-04-3.531732737E-06-5.689111856E-04 1.366929405E-04 1.929276871E-05 2.181686468E-05 1.296054448E-05 1.558299275E-05-3.603812054E-05 -1.030843078E-05 2.800500590E-05 1.182123342E-04 7.774035801E-06-3.514704953E-06 8.047482556E-05 6.163787447E-07 3.019807936E-06-3.333553264E-06-1.441854240E-05 -2.501496659E-06 1.282024391E-05-1.956052968E-05-9.538979809E-07 1.895290309E-05 -7.915530685E-06 2.923928879E-06 2.033039965E-05 -8.218876864E-02 3.008497575E-04 8.477190283E-02 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.415738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10584.5 SECONDS ( 176.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10284.3 SECONDS ( 171.4 MIN) CPU UTILIZATION: STEP = 89.08%, TOTAL = 102.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62392E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5751 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5671 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5631 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4431 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4325 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4313 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 4 Y, SHELL 20, AO 73 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4069 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 2 XY, SHELL 12, AO 44 0.3803 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3635 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3102 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2947 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1947 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1479 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1107 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9833E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8388E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7534E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7260E-01 - C 4 Y, SHELL 21, AO 77 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6589E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2302E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1418E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1293E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1199E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1112E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.8034E-02 - H 15 S, SHELL 73, AO 206 0.7707E-02 - H 10 S, SHELL 51, AO 159 0.7698E-02 - H 14 S, SHELL 69, AO 200 0.7631E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6538E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6527E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2547E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.1221E-02 - C 4 Y, SHELL 23, AO 85 0.9435E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.6985E-03 - C 5 Z, SHELL 29, AO 109 0.5847E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4430E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3524E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332600456 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 10594.2 SECONDS ( 176.6 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 10294.0 SECONDS ( 171.6 MIN) CPU UTILIZATION: STEP = 98.99%, TOTAL = 102.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308948461 -273.308948461 0.002346693 0.000089312 0.000000000 1.000000000 2 1 0 -273.308950133 -0.000001672 0.000620416 0.000021595 0.000000000 1.000000000 3 2 0 -273.308950291 -0.000000158 0.000197195 0.000008144 0.000000000 1.000000000 4 3 0 -273.308950300 -0.000000009 0.000140105 0.000002048 0.000000000 1.000000000 5 4 0 -273.308950301 -0.000000001 0.000025234 0.000000463 0.000000000 1.000000000 6 5 0 -273.308950301 0.000000000 0.000002966 0.000000157 0.000000000 1.000000000 7 6 0 -273.308950301 0.000000000 0.000003816 0.000000056 0.000000000 1.000000000 8 7 0 -273.308950301 0.000000000 0.000000549 0.000000011 0.000000000 1.000000000 9 8 0 -273.308950301 0.000000000 0.000000086 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.24 SECONDS ( 1.80 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089503010 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.33 , TOTAL = 10610.5 SECONDS ( 176.8 MIN) WALL CLOCK TIME: STEP = 17.51 , TOTAL = 10311.5 SECONDS ( 171.9 MIN) CPU UTILIZATION: STEP = 93.30%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49006560 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089503010 E(1)= 0.0 E(2)= -1.0707097241 E(MP2)= -274.3796600250 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.47 , TOTAL = 10637.0 SECONDS ( 177.3 MIN) WALL CLOCK TIME: STEP = 25.73 , TOTAL = 10337.3 SECONDS ( 172.3 MIN) CPU UTILIZATION: STEP = 102.88%, TOTAL = 102.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.78 , TOTAL = 10657.7 SECONDS ( 177.6 MIN) WALL CLOCK TIME: STEP = 19.09 , TOTAL = 10356.4 SECONDS ( 172.6 MIN) CPU UTILIZATION: STEP = 108.87%, TOTAL = 102.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10657.9 SECONDS ( 177.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10356.5 SECONDS ( 172.6 MIN) CPU UTILIZATION: STEP = 98.39%, TOTAL = 102.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 10678.5 SECONDS ( 178.0 MIN) WALL CLOCK TIME: STEP = 20.23 , TOTAL = 10376.7 SECONDS ( 172.9 MIN) CPU UTILIZATION: STEP = 101.72%, TOTAL = 102.91% $VIB IVIB= 2 IATOM= 14 ICOORD= 1 E= -274.3796600250 -1.321655912E-04 4.632700016E-05-3.549030722E-05 1.236541923E-04 6.814518839E-05 -4.593353132E-06-2.047320044E-04 9.327305177E-05 2.860258057E-05 9.874930154E-04 -8.292451116E-04 4.119460773E-04-1.754749408E-04 3.798788660E-05-8.738246275E-05 1.324812721E-04-1.209936010E-05-6.947872241E-05 7.504302732E-06-1.351729276E-05 -2.146776039E-05 9.007762988E-06-3.035378987E-05 5.186076098E-05-5.949031025E-06 -9.050214399E-06-1.443007174E-05-1.531953082E-05-8.954092492E-06 2.873821833E-05 9.326482140E-05 3.159485387E-06-9.777371303E-05-4.314781413E-06 5.891806857E-06 -4.620165163E-05 1.110497414E-04-2.533582085E-04 1.344800529E-04-8.938003200E-04 8.512431210E-04-4.450773712E-04 8.794368918E-06 1.168954805E-05-1.620325185E-05 5.286110373E-06 3.587451510E-05 5.852405571E-05-4.544974308E-06 4.031700313E-06 7.681944739E-05-7.935765429E-06 1.260175940E-06-3.145227396E-06-1.656099694E-05 -3.634765361E-06 1.189471558E-05-1.570002835E-05 1.452286776E-06 1.803569703E-05 -2.037622807E-06-1.229302806E-07 2.034228495E-05 -8.244234213E-02-1.860566872E-03 8.613000593E-02 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.055327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10678.5 SECONDS ( 178.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10376.8 SECONDS ( 172.9 MIN) CPU UTILIZATION: STEP = 90.09%, TOTAL = 102.91% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62498E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5744 - H 13 Z, SHELL 66, AO 197 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4308 - C 4 XZ, SHELL 24, AO 91 0.4265 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4110 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4066 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 2 XY, SHELL 12, AO 44 0.3786 - C 4 XY, SHELL 24, AO 90 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3560 - H 14 Z, SHELL 70, AO 203 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3099 - H 10 S, SHELL 49, AO 157 0.3090 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2904 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1902 - H 14 Y, SHELL 70, AO 202 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 2 YY, SHELL 12, AO 42 0.1100 - C 4 YY, SHELL 24, AO 88 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9383E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8561E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8316E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7514E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7131E-01 - C 4 Y, SHELL 21, AO 77 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6571E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2252E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1425E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1195E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1114E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8036E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7636E-02 - H 14 S, SHELL 69, AO 200 0.7629E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6547E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2903E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2047E-02 - C 4 S, SHELL 22, AO 79 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9435E-03 - C 11 Z, SHELL 57, AO 179 0.9199E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.5853E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5723E-04 - C 11 S, SHELL 57, AO 176 0.4429E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332608713 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 10688.2 SECONDS ( 178.1 MIN) WALL CLOCK TIME: STEP = 9.75 , TOTAL = 10386.5 SECONDS ( 173.1 MIN) CPU UTILIZATION: STEP = 99.22%, TOTAL = 102.90% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309015975 -273.309015975 0.001844981 0.000220161 0.000000000 1.000000000 2 1 0 -273.309019598 -0.000003623 0.000763616 0.000038897 0.000000000 1.000000000 3 2 0 -273.309019933 -0.000000334 0.000190072 0.000020822 0.000000000 1.000000000 4 3 0 -273.309019964 -0.000000032 0.000061822 0.000003165 0.000000000 1.000000000 5 4 0 -273.309019966 -0.000000002 0.000015797 0.000000798 0.000000000 1.000000000 6 5 0 -273.309019966 0.000000000 0.000005073 0.000000348 0.000000000 1.000000000 7 6 0 -273.309019966 0.000000000 0.000002243 0.000000069 0.000000000 1.000000000 8 7 0 -273.309019966 0.000000000 0.000000593 0.000000017 0.000000000 1.000000000 9 8 0 -273.309019966 0.000000000 0.000000137 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.30 SECONDS ( 1.92 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3090199664 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.36 , TOTAL = 10705.5 SECONDS ( 178.4 MIN) WALL CLOCK TIME: STEP = 16.81 , TOTAL = 10403.3 SECONDS ( 173.4 MIN) CPU UTILIZATION: STEP = 103.31%, TOTAL = 102.90% Smallest alpha-alpha delta epsilon is: 0.49018265 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090199664 E(1)= 0.0 E(2)= -1.0706325940 E(MP2)= -274.3796525604 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.32 , TOTAL = 10731.8 SECONDS ( 178.9 MIN) WALL CLOCK TIME: STEP = 25.28 , TOTAL = 10428.6 SECONDS ( 173.8 MIN) CPU UTILIZATION: STEP = 104.09%, TOTAL = 102.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.45 , TOTAL = 10751.3 SECONDS ( 179.2 MIN) WALL CLOCK TIME: STEP = 17.37 , TOTAL = 10446.0 SECONDS ( 174.1 MIN) CPU UTILIZATION: STEP = 111.97%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10751.4 SECONDS ( 179.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10446.1 SECONDS ( 174.1 MIN) CPU UTILIZATION: STEP = 99.23%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.56 , TOTAL = 10772.0 SECONDS ( 179.5 MIN) WALL CLOCK TIME: STEP = 20.20 , TOTAL = 10466.3 SECONDS ( 174.4 MIN) CPU UTILIZATION: STEP = 101.81%, TOTAL = 102.92% $VIB IVIB= 2 IATOM= 14 ICOORD= 2 E= -274.3796525604 -1.331656702E-04 3.890265550E-05-2.548011407E-05 1.543260723E-04 9.072873865E-05 1.433726570E-05-2.831246326E-04 2.134214081E-04-5.167783601E-05-6.676566652E-04 2.172214861E-03-1.006309215E-03-1.420139354E-04-6.205244222E-05-1.189234151E-05 1.361712019E-04-1.478831377E-05-4.547191858E-05 7.274793712E-06-1.391311737E-05 -2.291289448E-05 9.205574889E-06-3.037846218E-05 5.120449353E-05-1.465953536E-06 -1.676683355E-05-1.030130601E-05-1.453665564E-05 3.672501464E-06 1.942009456E-05 8.882996999E-05-3.523173761E-06-1.110345380E-04 3.241843579E-06 8.903287844E-07 -4.388983006E-05 1.174887362E-05 6.280407304E-06-5.405994944E-06 8.447045368E-04 -2.417237066E-03 1.079358017E-03 1.034410617E-05 8.918941373E-06-2.657725206E-05 1.186389040E-05 3.232091227E-05 5.130678891E-05-7.914284804E-07 3.073793496E-07 7.994753598E-05-4.674651693E-06-1.116159355E-06 1.021746306E-06-1.433603240E-05 -4.458056961E-06 2.433793232E-05-1.354880024E-05-3.988084684E-06 2.012441309E-05 -2.396437722E-06 5.635770275E-07 1.989495125E-05 -8.258515550E-02 3.161901631E-03 8.293569677E-02 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.529959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10772.0 SECONDS ( 179.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10466.4 SECONDS ( 174.4 MIN) CPU UTILIZATION: STEP = 90.42%, TOTAL = 102.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62759E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5743 - H 13 Z, SHELL 66, AO 197 0.5669 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4343 - H 14 X, SHELL 70, AO 201 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 4 Y, SHELL 20, AO 73 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4093 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4067 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3838 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3614 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3104 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2930 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1952 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1108 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9843E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9155E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8564E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8365E-01 - C 4 Z, SHELL 21, AO 78 0.7693E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7539E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7272E-01 - C 4 Y, SHELL 21, AO 77 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6606E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2310E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1524E-01 - C 6 Y, SHELL 34, AO 127 0.1432E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1193E-01 - C 4 Z, SHELL 22, AO 82 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1115E-01 - C 3 X, SHELL 16, AO 57 0.1111E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.8036E-02 - H 15 S, SHELL 73, AO 206 0.7746E-02 - H 14 S, SHELL 69, AO 200 0.7707E-02 - H 10 S, SHELL 51, AO 159 0.7631E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6553E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6529E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3200E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2563E-02 - C 4 X, SHELL 23, AO 84 0.2559E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2054E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9435E-03 - C 11 Z, SHELL 57, AO 179 0.9196E-03 - C 6 Y, SHELL 35, AO 131 0.6994E-03 - C 5 Z, SHELL 29, AO 109 0.6989E-03 - C 1 Z, SHELL 5, AO 17 0.5859E-03 - C 3 Y, SHELL 17, AO 62 0.5379E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3539E-04 - C 4 S, SHELL 23, AO 83 0.3533E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332570128 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 10781.7 SECONDS ( 179.7 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 10476.1 SECONDS ( 174.6 MIN) CPU UTILIZATION: STEP = 99.48%, TOTAL = 102.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308940043 -273.308940043 0.001012424 0.000112625 0.000000000 1.000000000 2 1 0 -273.308941960 -0.000001917 0.000467204 0.000029307 0.000000000 1.000000000 3 2 0 -273.308942138 -0.000000178 0.000233148 0.000009736 0.000000000 1.000000000 4 3 0 -273.308942153 -0.000000015 0.000081268 0.000001969 0.000000000 1.000000000 5 4 0 -273.308942154 -0.000000001 0.000016164 0.000000633 0.000000000 1.000000000 6 5 0 -273.308942154 0.000000000 0.000009017 0.000000243 0.000000000 1.000000000 7 6 0 -273.308942154 0.000000000 0.000002138 0.000000057 0.000000000 1.000000000 8 7 0 -273.308942154 0.000000000 0.000000221 0.000000015 0.000000000 1.000000000 9 8 0 -273.308942154 0.000000000 0.000000278 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 17.10 SECONDS ( 1.90 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089421540 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 17.21 , TOTAL = 10798.9 SECONDS ( 180.0 MIN) WALL CLOCK TIME: STEP = 16.28 , TOTAL = 10492.4 SECONDS ( 174.9 MIN) CPU UTILIZATION: STEP = 105.71%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49006122 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089421540 E(1)= 0.0 E(2)= -1.0707170491 E(MP2)= -274.3796592031 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.21 , TOTAL = 10825.1 SECONDS ( 180.4 MIN) WALL CLOCK TIME: STEP = 25.58 , TOTAL = 10517.9 SECONDS ( 175.3 MIN) CPU UTILIZATION: STEP = 102.44%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 22.06 , TOTAL = 10847.2 SECONDS ( 180.8 MIN) WALL CLOCK TIME: STEP = 19.06 , TOTAL = 10537.0 SECONDS ( 175.6 MIN) CPU UTILIZATION: STEP = 115.75%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10847.3 SECONDS ( 180.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10537.1 SECONDS ( 175.6 MIN) CPU UTILIZATION: STEP = 98.97%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.55 , TOTAL = 10867.9 SECONDS ( 181.1 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 10557.3 SECONDS ( 176.0 MIN) CPU UTILIZATION: STEP = 101.91%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 14 ICOORD= 3 E= -274.3796592031 -1.269545255E-04 5.250495762E-05-2.950348012E-05 1.281202115E-04 7.361223494E-05 -1.111609634E-05-2.303610553E-04 1.175519859E-04 1.269550172E-05 5.661059532E-04 -9.987767859E-04 9.748539771E-04-1.672435381E-05-3.185809976E-04 1.205686838E-04 9.943252152E-05 1.608522019E-05 1.243750707E-05 6.719229364E-06-1.484184463E-05 -2.259634030E-05 7.761998448E-06-3.107602283E-05 5.115904572E-05-1.076770077E-06 -1.453359130E-05-1.117342157E-05-1.087146245E-05-3.226525308E-06 2.327328451E-05 8.903031190E-05 1.382089667E-05-1.091320040E-04-1.165557559E-06 3.007374798E-06 -4.291639561E-05-1.750111887E-05 3.717228562E-05-1.847301299E-05-4.823295008E-04 1.039241384E-03-1.096560452E-03 1.496185118E-05 1.713106691E-05-3.365880290E-05 6.465400825E-06 3.235560463E-05 4.039341320E-05-8.000635075E-07 4.357451034E-06 7.769037550E-05 1.695344605E-06-2.106722004E-05 9.523392571E-06-1.227602255E-05 -3.039382036E-06 1.478140909E-05-1.677555996E-05-1.362375900E-06 1.851822169E-05 -3.456831757E-06-3.357156817E-07 1.923519230E-05 -8.096850562E-02-2.627823148E-03 8.616551973E-02 ATOM 15 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.327254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10867.9 SECONDS ( 181.1 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10557.3 SECONDS ( 176.0 MIN) CPU UTILIZATION: STEP = 84.44%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62595E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6173 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5943 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5664 - H 9 Y, SHELL 48, AO 155 0.5663 - H 13 Y, SHELL 66, AO 196 0.5632 - H 8 Y, SHELL 44, AO 149 0.5624 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4355 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4329 - C 6 XY, SHELL 36, AO 136 0.4325 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4195 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4109 - C 5 Y, SHELL 26, AO 96 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4092 - C 5 Z, SHELL 26, AO 97 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3764 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3679 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3112 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3066 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2958 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1907 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1090 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9886E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8539E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7607E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7144E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6540E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2324E-01 - H 18 S, SHELL 84, AO 223 0.2319E-01 - H 15 S, SHELL 72, AO 205 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1621E-01 - C 5 X, SHELL 28, AO 103 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1527E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1289E-01 - C 5 Y, SHELL 28, AO 104 0.1199E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8048E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7708E-02 - H 14 S, SHELL 69, AO 200 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7112E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6542E-02 - H 16 S, SHELL 77, AO 212 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3218E-02 - C 5 X, SHELL 29, AO 107 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1574E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1252E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9438E-03 - C 11 Z, SHELL 57, AO 179 0.9206E-03 - C 6 Y, SHELL 35, AO 131 0.6993E-03 - C 5 Z, SHELL 29, AO 109 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5381E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4434E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3326E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332572553 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 10877.5 SECONDS ( 181.3 MIN) WALL CLOCK TIME: STEP = 9.80 , TOTAL = 10567.1 SECONDS ( 176.1 MIN) CPU UTILIZATION: STEP = 98.57%, TOTAL = 102.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309001140 -273.309001140 0.003646097 0.000085871 0.000000000 1.000000000 2 1 0 -273.309002821 -0.000001682 0.001108720 0.000029565 0.000000000 1.000000000 3 2 0 -273.309002979 -0.000000157 0.000169904 0.000006660 0.000000000 1.000000000 4 3 0 -273.309002988 -0.000000009 0.000172503 0.000002497 0.000000000 1.000000000 5 4 0 -273.309002988 -0.000000001 0.000034508 0.000000521 0.000000000 1.000000000 6 5 0 -273.309002988 0.000000000 0.000003467 0.000000127 0.000000000 1.000000000 7 6 0 -273.309002988 0.000000000 0.000003539 0.000000044 0.000000000 1.000000000 8 7 0 -273.309002988 0.000000000 0.000000542 0.000000011 0.000000000 1.000000000 9 8 0 -273.309002988 0.000000000 0.000000130 0.000000002 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.44 SECONDS ( 1.83 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090029884 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.55 , TOTAL = 10894.1 SECONDS ( 181.6 MIN) WALL CLOCK TIME: STEP = 16.58 , TOTAL = 10583.7 SECONDS ( 176.4 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49031736 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090029884 E(1)= 0.0 E(2)= -1.0706571895 E(MP2)= -274.3796601779 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.11 , TOTAL = 10920.2 SECONDS ( 182.0 MIN) WALL CLOCK TIME: STEP = 25.27 , TOTAL = 10609.0 SECONDS ( 176.8 MIN) CPU UTILIZATION: STEP = 103.34%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.00 , TOTAL = 10940.2 SECONDS ( 182.3 MIN) WALL CLOCK TIME: STEP = 18.33 , TOTAL = 10627.3 SECONDS ( 177.1 MIN) CPU UTILIZATION: STEP = 109.10%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 10940.4 SECONDS ( 182.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10627.5 SECONDS ( 177.1 MIN) CPU UTILIZATION: STEP = 98.95%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.58 , TOTAL = 10960.9 SECONDS ( 182.7 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 10647.6 SECONDS ( 177.5 MIN) CPU UTILIZATION: STEP = 101.97%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 15 ICOORD= 1 E= -274.3796601779 -1.292256946E-04 2.022850790E-05 2.189698897E-06 1.204161737E-04 5.115400729E-05 -2.968876097E-05-1.599700842E-04-1.370889646E-05 4.804241415E-05 9.809502078E-05 -1.208210977E-04-8.403100725E-05 7.112992048E-04 7.652405882E-04 4.153178356E-04 9.546299148E-05-1.192791073E-04-1.027557522E-04 2.201909478E-06-1.890775588E-05 -2.256819002E-05 5.455901395E-06-3.366760538E-05 5.004215493E-05-1.609412335E-06 -1.314123124E-05-1.272595167E-05-9.399400315E-06-1.420363889E-05 2.968725513E-05 8.779096542E-05 5.263246036E-06-1.010150796E-04-3.982060064E-06 5.771221489E-06 -4.234936794E-05-7.044290617E-06 1.020529212E-05-9.425256688E-06-1.170204233E-05 1.312792888E-05 3.318838934E-05-8.817458191E-04-8.501691706E-04-4.986420206E-04 1.269494454E-04 3.027494575E-04 2.022284063E-04-5.076964487E-06 3.561254605E-06 7.348261780E-05-4.051403545E-06 6.912992215E-06-3.021432686E-06-1.463892118E-05 -1.193325661E-06 1.328695897E-05-1.631810169E-05 3.870897274E-07 1.836231682E-05 -2.907417732E-06 4.902442137E-07 2.039477005E-05 -8.258610186E-02 1.838731166E-03 8.611018187E-02 ATOM 15 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.067731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 10961.0 SECONDS ( 182.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10647.7 SECONDS ( 177.5 MIN) CPU UTILIZATION: STEP = 89.29%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62435E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6173 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5942 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4327 - C 5 XZ, SHELL 30, AO 114 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4270 - H 15 X, SHELL 74, AO 207 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4193 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 5 Z, SHELL 26, AO 97 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3812 - C 2 XY, SHELL 12, AO 44 0.3812 - C 4 XY, SHELL 24, AO 90 0.3754 - C 1 XY, SHELL 6, AO 21 0.3727 - C 5 XY, SHELL 30, AO 113 0.3703 - H 7 Z, SHELL 40, AO 144 0.3648 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3105 - H 15 S, SHELL 71, AO 204 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2953 - C 5 YZ, SHELL 30, AO 115 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1897 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1193 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1091 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9419E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8509E-01 - C 5 Z, SHELL 27, AO 101 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7594E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7120E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6512E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2293E-01 - H 15 S, SHELL 72, AO 205 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2288E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2171E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1644E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1604E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1352E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7969E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6972E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6526E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3199E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2115E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1248E-02 - C 5 Y, SHELL 29, AO 108 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9203E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 1 Z, SHELL 5, AO 17 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.5372E-03 - C 4 Z, SHELL 23, AO 86 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3315E-04 - C 1 S, SHELL 5, AO 14 0.3312E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332605336 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 10970.6 SECONDS ( 182.8 MIN) WALL CLOCK TIME: STEP = 9.79 , TOTAL = 10657.5 SECONDS ( 177.6 MIN) CPU UTILIZATION: STEP = 98.36%, TOTAL = 102.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309016669 -273.309016669 0.001882137 0.000195444 0.000000000 1.000000000 2 1 0 -273.309020315 -0.000003647 0.000703188 0.000041640 0.000000000 1.000000000 3 2 0 -273.309020653 -0.000000338 0.000258734 0.000019232 0.000000000 1.000000000 4 3 0 -273.309020685 -0.000000031 0.000125545 0.000003101 0.000000000 1.000000000 5 4 0 -273.309020686 -0.000000002 0.000020767 0.000001020 0.000000000 1.000000000 6 5 0 -273.309020687 0.000000000 0.000003904 0.000000271 0.000000000 1.000000000 7 6 0 -273.309020687 0.000000000 0.000001742 0.000000059 0.000000000 1.000000000 8 7 0 -273.309020687 0.000000000 0.000000449 0.000000023 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.98 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090206865 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.05 , TOTAL = 10985.6 SECONDS ( 183.1 MIN) WALL CLOCK TIME: STEP = 15.47 , TOTAL = 10672.9 SECONDS ( 177.9 MIN) CPU UTILIZATION: STEP = 97.30%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49022290 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090206865 E(1)= 0.0 E(2)= -1.0706317742 E(MP2)= -274.3796524607 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.24 , TOTAL = 11011.9 SECONDS ( 183.5 MIN) WALL CLOCK TIME: STEP = 26.01 , TOTAL = 10698.9 SECONDS ( 178.3 MIN) CPU UTILIZATION: STEP = 100.90%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 11032.5 SECONDS ( 183.9 MIN) WALL CLOCK TIME: STEP = 18.67 , TOTAL = 10717.6 SECONDS ( 178.6 MIN) CPU UTILIZATION: STEP = 110.54%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11032.7 SECONDS ( 183.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10717.7 SECONDS ( 178.6 MIN) CPU UTILIZATION: STEP = 99.33%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.56 , TOTAL = 11053.2 SECONDS ( 184.2 MIN) WALL CLOCK TIME: STEP = 20.31 , TOTAL = 10738.1 SECONDS ( 179.0 MIN) CPU UTILIZATION: STEP = 101.24%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 15 ICOORD= 2 E= -274.3796524607 -1.648414847E-04 8.780877787E-05-7.210115977E-05 1.222006121E-04 4.194412208E-05 -2.823831982E-05-1.726993358E-04-2.661483066E-05 7.270069038E-05 1.297015378E-04 -5.423964940E-05-4.704966252E-05 6.684346594E-04 2.199456682E-03 9.560308324E-04 2.440906982E-04 2.095327213E-04 7.613550199E-05 1.232773280E-05 2.366986841E-06 -1.059855869E-05 8.179675173E-06-3.367322619E-05 4.973749362E-05-2.717504644E-06 -1.323334446E-05-1.205139628E-05-9.782247964E-06-1.377515749E-05 3.106841573E-05 9.470611647E-05 6.079689866E-06-9.731704374E-05 5.657298936E-07 1.000664213E-05 -4.084670559E-05-5.986812309E-06 1.422537879E-05-1.270678166E-05-1.472260367E-05 5.743588918E-06 2.939664044E-05-8.675943754E-04-2.439892948E-03-1.072854879E-03 -5.062023994E-06 2.242553844E-05 4.350879459E-05-3.483602973E-06-8.993579082E-06 8.444890425E-05 1.667697002E-06-9.237133852E-06-2.188324107E-06-1.481015999E-05 -1.531722879E-06 1.374894959E-05-1.729737793E-05 8.174778391E-07 1.997344639E-05 -2.876929182E-06 7.839870236E-07 1.920316063E-05 -8.069389652E-02 3.508047974E-03 8.728170525E-02 ATOM 15 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.143255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11053.2 SECONDS ( 184.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10738.1 SECONDS ( 179.0 MIN) CPU UTILIZATION: STEP = 90.44%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62547E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6171 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5950 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 8 Y, SHELL 44, AO 149 0.5627 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4351 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4294 - H 15 X, SHELL 74, AO 207 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4193 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 2 Y, SHELL 8, AO 27 0.4109 - C 4 Y, SHELL 20, AO 73 0.4108 - C 5 Y, SHELL 26, AO 96 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4094 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 1 XY, SHELL 6, AO 21 0.3730 - C 5 XY, SHELL 30, AO 113 0.3703 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3612 - H 14 Z, SHELL 70, AO 203 0.3612 - H 10 Z, SHELL 52, AO 162 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3110 - H 15 S, SHELL 71, AO 204 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1902 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1089 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9841E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8565E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8365E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7601E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.7133E-01 - C 5 Y, SHELL 27, AO 100 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6523E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2311E-01 - H 15 S, SHELL 72, AO 205 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1607E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1358E-01 - C 5 Z, SHELL 28, AO 105 0.1353E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1290E-01 - C 5 Y, SHELL 28, AO 104 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8001E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7112E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6548E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6526E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 5 X, SHELL 29, AO 107 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2117E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9196E-03 - C 6 Y, SHELL 35, AO 131 0.6986E-03 - C 5 Z, SHELL 29, AO 109 0.6985E-03 - C 1 Z, SHELL 5, AO 17 0.5848E-03 - C 3 Y, SHELL 17, AO 62 0.5384E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3315E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332596511 66547 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 11062.9 SECONDS ( 184.4 MIN) WALL CLOCK TIME: STEP = 9.80 , TOTAL = 10747.9 SECONDS ( 179.1 MIN) CPU UTILIZATION: STEP = 98.35%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309001497 -273.309001497 0.001390295 0.000117782 0.000000000 1.000000000 2 1 0 -273.309003408 -0.000001911 0.000384397 0.000030597 0.000000000 1.000000000 3 2 0 -273.309003584 -0.000000177 0.000130614 0.000009931 0.000000000 1.000000000 4 3 0 -273.309003598 -0.000000014 0.000058278 0.000002516 0.000000000 1.000000000 5 4 0 -273.309003599 -0.000000001 0.000008452 0.000000766 0.000000000 1.000000000 6 5 0 -273.309003599 0.000000000 0.000005915 0.000000195 0.000000000 1.000000000 7 6 0 -273.309003599 0.000000000 0.000002715 0.000000049 0.000000000 1.000000000 8 7 0 -273.309003599 0.000000000 0.000000311 0.000000018 0.000000000 1.000000000 9 8 0 -273.309003599 0.000000000 0.000000198 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.61 SECONDS ( 1.85 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090035993 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.74 , TOTAL = 11079.6 SECONDS ( 184.7 MIN) WALL CLOCK TIME: STEP = 16.94 , TOTAL = 10764.8 SECONDS ( 179.4 MIN) CPU UTILIZATION: STEP = 98.79%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49031569 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090035993 E(1)= 0.0 E(2)= -1.0706551893 E(MP2)= -274.3796587886 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.08 , TOTAL = 11105.7 SECONDS ( 185.1 MIN) WALL CLOCK TIME: STEP = 25.15 , TOTAL = 10790.0 SECONDS ( 179.8 MIN) CPU UTILIZATION: STEP = 103.73%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.77 , TOTAL = 11125.5 SECONDS ( 185.4 MIN) WALL CLOCK TIME: STEP = 17.59 , TOTAL = 10807.6 SECONDS ( 180.1 MIN) CPU UTILIZATION: STEP = 112.39%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11125.6 SECONDS ( 185.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10807.7 SECONDS ( 180.1 MIN) CPU UTILIZATION: STEP = 98.91%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.51 , TOTAL = 11146.1 SECONDS ( 185.8 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 10827.9 SECONDS ( 180.5 MIN) CPU UTILIZATION: STEP = 101.62%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 15 ICOORD= 3 E= -274.3796587886 -1.146087104E-04 2.230168567E-05-1.566237933E-05 1.208001728E-04 4.504391843E-05 -1.779086462E-05-2.015371423E-04-4.539849703E-05 1.363107617E-04 2.665651478E-04 2.411161645E-04 1.271282540E-04 2.952938436E-04 9.199127732E-04 9.569893742E-04 6.280657255E-05-1.541032239E-04-1.333431611E-04 5.803250644E-06-2.413468920E-05 -2.721965285E-05 9.182700722E-06-2.867767057E-05 5.373288395E-05-2.456467473E-06 -1.219839266E-05-1.391638522E-05-9.689144717E-06-1.225065534E-05 2.843630360E-05 1.002546301E-04 2.695840909E-05-9.077489212E-05 4.844588367E-07 5.515929744E-06 -4.192004296E-05-5.862114426E-06 1.363700934E-05-2.727310589E-05-5.388913548E-06 7.423201067E-06 1.560901340E-05-4.686686233E-04-1.024644930E-03-1.128957698E-03 -4.623421940E-06 7.100045821E-06 4.860798041E-05-1.976592586E-06 6.932673739E-06 7.608736023E-05-9.556422999E-06 4.440566853E-06-6.126731161E-06-1.409221784E-05 -1.554376429E-06 1.282957520E-05-1.888575701E-05 1.847635038E-06 2.811819786E-05 -3.845248253E-06 7.324235542E-07 1.913520769E-05 -8.114748250E-02 2.096732935E-03 8.623423070E-02 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.485870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 11146.1 SECONDS ( 185.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10827.9 SECONDS ( 180.5 MIN) CPU UTILIZATION: STEP = 45.12%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62395E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5988 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5670 - H 16 Y, SHELL 78, AO 214 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4362 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4331 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 6 XY, SHELL 36, AO 136 0.4326 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 5 X, SHELL 26, AO 95 0.4196 - C 4 X, SHELL 20, AO 72 0.4196 - C 2 X, SHELL 8, AO 26 0.4194 - C 1 X, SHELL 2, AO 3 0.4187 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4112 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4093 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3760 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3704 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 16 S, SHELL 75, AO 210 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2979 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1925 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1510 - H 16 X, SHELL 78, AO 213 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1195 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1175 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1095 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9993E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9424E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8570E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8368E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7620E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7203E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6673E-01 - C 5 X, SHELL 27, AO 99 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6594E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2213E-01 - H 16 S, SHELL 76, AO 211 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1617E-01 - C 5 X, SHELL 28, AO 103 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8032E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7116E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6580E-02 - H 16 S, SHELL 77, AO 212 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 5 X, SHELL 29, AO 107 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.2903E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2128E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1248E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9205E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 1 Z, SHELL 5, AO 17 0.6985E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4428E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3528E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3312E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332563423 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.59 , TOTAL = 11155.7 SECONDS ( 185.9 MIN) WALL CLOCK TIME: STEP = 9.71 , TOTAL = 10837.6 SECONDS ( 180.6 MIN) CPU UTILIZATION: STEP = 98.78%, TOTAL = 102.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308897868 -273.308897868 0.004231678 0.000237916 0.000000000 1.000000000 2 1 0 -273.308902665 -0.000004797 0.001071610 0.000042848 0.000000000 1.000000000 3 2 0 -273.308903120 -0.000000456 0.000456873 0.000023587 0.000000000 1.000000000 4 3 0 -273.308903165 -0.000000044 0.000198485 0.000003630 0.000000000 1.000000000 5 4 0 -273.308903167 -0.000000003 0.000038713 0.000001243 0.000000000 1.000000000 6 5 0 -273.308903168 0.000000000 0.000005941 0.000000378 0.000000000 1.000000000 7 6 0 -273.308903168 0.000000000 0.000003122 0.000000058 0.000000000 1.000000000 8 7 0 -273.308903168 0.000000000 0.000001067 0.000000023 0.000000000 1.000000000 9 8 0 -273.308903168 0.000000000 0.000000295 0.000000005 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.91 SECONDS ( 1.77 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.11 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089031675 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.05 , TOTAL = 11171.8 SECONDS ( 186.2 MIN) WALL CLOCK TIME: STEP = 17.42 , TOTAL = 10855.1 SECONDS ( 180.9 MIN) CPU UTILIZATION: STEP = 92.16%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49024900 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089031675 E(1)= 0.0 E(2)= -1.0707450769 E(MP2)= -274.3796482445 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.63 , TOTAL = 11198.4 SECONDS ( 186.6 MIN) WALL CLOCK TIME: STEP = 25.99 , TOTAL = 10881.1 SECONDS ( 181.4 MIN) CPU UTILIZATION: STEP = 102.46%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.23 , TOTAL = 11218.7 SECONDS ( 187.0 MIN) WALL CLOCK TIME: STEP = 17.98 , TOTAL = 10899.0 SECONDS ( 181.7 MIN) CPU UTILIZATION: STEP = 112.52%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11218.8 SECONDS ( 187.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10899.2 SECONDS ( 181.7 MIN) CPU UTILIZATION: STEP = 98.98%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.50 , TOTAL = 11239.3 SECONDS ( 187.3 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 10919.4 SECONDS ( 182.0 MIN) CPU UTILIZATION: STEP = 101.59%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 16 ICOORD= 1 E= -274.3796482445 -1.334856260E-04 5.697405655E-05-3.461050242E-05 1.187903150E-04 4.849082799E-05 -2.313387201E-05-1.698153931E-04-1.233690894E-05 8.920119237E-05 2.237002543E-04 -4.209530478E-05-2.298612471E-05 2.836729134E-03-1.198759466E-04-2.124197047E-04 2.529588649E-04-3.214751542E-06-6.264461884E-05 3.246056902E-06-1.323978057E-05 -2.079328965E-05 3.534114996E-06-3.727490551E-05 4.833242331E-05-7.401268035E-07 -1.263558038E-05-9.558846484E-06-9.031779550E-06-1.296832622E-05 2.808983311E-05 8.721530305E-05 6.131258719E-06-9.428130209E-05-4.643945435E-06 2.960160381E-06 -4.392335785E-05-1.300778799E-05 1.652397024E-05-3.410617770E-05-1.634936645E-05 1.344887118E-05 2.334840171E-05 1.249952836E-04-3.387812009E-08-3.692951883E-05 -3.254221938E-03 1.301340209E-04 2.554675772E-04-7.349048152E-06-2.128067294E-05 9.400250807E-05-7.631895578E-06-7.564009323E-07 2.777627655E-06-1.446729281E-05 -9.103945184E-07 1.340328318E-05-1.704876998E-05 4.358017462E-07 1.933468574E-05 -3.376357518E-06 1.523884271E-06 2.142978108E-05 -7.736465792E-02-1.024294732E-03 8.414320898E-02 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.454406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11239.3 SECONDS ( 187.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10919.4 SECONDS ( 182.0 MIN) CPU UTILIZATION: STEP = 87.57%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62564E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5944 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5642 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4348 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4327 - C 6 XY, SHELL 36, AO 136 0.4327 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3759 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3114 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3063 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1476 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9877E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9420E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7609E-01 - C 1 S, SHELL 3, AO 6 0.7600E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7529E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7201E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6592E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6527E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2330E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2206E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 16 S, SHELL 76, AO 211 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1427E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1353E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1285E-01 - C 5 Y, SHELL 28, AO 104 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1142E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1106E-01 - C 4 Y, SHELL 22, AO 81 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7628E-02 - H 17 S, SHELL 81, AO 218 0.7105E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6548E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6518E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3810E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3200E-02 - C 5 X, SHELL 29, AO 107 0.2906E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2209E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2116E-02 - C 5 S, SHELL 28, AO 102 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.2049E-02 - C 4 S, SHELL 22, AO 79 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1575E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9441E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 4 Z, SHELL 23, AO 86 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.2881E-03 - C 3 Z, SHELL 17, AO 63 0.5728E-04 - C 11 S, SHELL 57, AO 176 0.4437E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3528E-04 - C 4 S, SHELL 23, AO 83 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3320E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332597270 66548 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 11249.0 SECONDS ( 187.5 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 10929.1 SECONDS ( 182.2 MIN) CPU UTILIZATION: STEP = 99.16%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308971627 -273.308971627 0.004283934 0.000086868 0.000000000 1.000000000 2 1 0 -273.308972796 -0.000001170 0.001332255 0.000027930 0.000000000 1.000000000 3 2 0 -273.308972906 -0.000000110 0.000105453 0.000005143 0.000000000 1.000000000 4 3 0 -273.308972910 -0.000000004 0.000061302 0.000002714 0.000000000 1.000000000 5 4 0 -273.308972911 -0.000000001 0.000006206 0.000000433 0.000000000 1.000000000 6 5 0 -273.308972911 0.000000000 0.000002798 0.000000128 0.000000000 1.000000000 7 6 0 -273.308972911 0.000000000 0.000000979 0.000000030 0.000000000 1.000000000 8 7 0 -273.308972911 0.000000000 0.000000125 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.34 SECONDS ( 1.79 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089729107 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.45 , TOTAL = 11263.4 SECONDS ( 187.7 MIN) WALL CLOCK TIME: STEP = 15.05 , TOTAL = 10944.2 SECONDS ( 182.4 MIN) CPU UTILIZATION: STEP = 96.00%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49022438 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089729107 E(1)= 0.0 E(2)= -1.0706893584 E(MP2)= -274.3796622691 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.13 , TOTAL = 11289.5 SECONDS ( 188.2 MIN) WALL CLOCK TIME: STEP = 25.33 , TOTAL = 10969.5 SECONDS ( 182.8 MIN) CPU UTILIZATION: STEP = 103.17%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.37 , TOTAL = 11309.9 SECONDS ( 188.5 MIN) WALL CLOCK TIME: STEP = 18.87 , TOTAL = 10988.4 SECONDS ( 183.1 MIN) CPU UTILIZATION: STEP = 107.94%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11310.1 SECONDS ( 188.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10988.5 SECONDS ( 183.1 MIN) CPU UTILIZATION: STEP = 99.30%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.56 , TOTAL = 11330.6 SECONDS ( 188.8 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 11008.7 SECONDS ( 183.5 MIN) CPU UTILIZATION: STEP = 101.67%, TOTAL = 102.92% $VIB IVIB= 2 IATOM= 16 ICOORD= 2 E= -274.3796622691 -1.420082804E-04 2.723302145E-05-2.938714174E-05 1.190031850E-04 5.585384189E-05 -2.324126072E-05-1.746379186E-04-1.766556062E-05 7.539876881E-05 1.438832765E-04 -3.993453207E-05-2.526432887E-05-2.100270173E-04 4.374807420E-04-7.010924532E-06 -1.587528779E-04 2.521748172E-05-4.334375931E-05 1.110594321E-05-1.717609897E-05 -2.280918113E-05 1.541568029E-05-2.755595688E-05 5.217710026E-05 0.000000000E+00 -1.318403267E-05-1.434216595E-05-9.483919360E-06-1.342306441E-05 3.036959136E-05 9.206345517E-05 7.899893930E-06-9.239650978E-05 3.930564291E-07 8.179630064E-06 -3.826150807E-05-5.412243954E-06 5.411814201E-06-1.852483538E-05-8.754826256E-06 1.096151844E-05 2.635806435E-05 2.777147404E-04 4.726054893E-06-4.823268565E-05 1.044499350E-04-4.891799021E-04 6.925411066E-05-2.389146652E-05 4.549942404E-05 5.356185451E-05 3.242542039E-06-1.106543001E-05 3.236197340E-06-1.481267086E-05 -1.086512294E-06 1.309805705E-05-1.704415052E-05 7.892433490E-07 2.010504070E-05 -2.437088687E-06 1.018425480E-06 1.925551425E-05 -8.126941349E-02-8.870694805E-04 8.436874639E-02 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.373264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11330.6 SECONDS ( 188.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11008.8 SECONDS ( 183.5 MIN) CPU UTILIZATION: STEP = 90.39%, TOTAL = 102.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62808E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5958 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5631 - H 8 Y, SHELL 44, AO 149 0.5631 - H 16 Y, SHELL 78, AO 214 0.5494 - H 17 Z, SHELL 82, AO 221 0.5353 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4360 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4329 - C 6 XY, SHELL 36, AO 136 0.4328 - C 4 XZ, SHELL 24, AO 91 0.4324 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4195 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4193 - C 5 X, SHELL 26, AO 95 0.4187 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 1 XY, SHELL 6, AO 21 0.3753 - C 5 XY, SHELL 30, AO 113 0.3703 - H 15 Z, SHELL 74, AO 209 0.3703 - H 7 Z, SHELL 40, AO 144 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3064 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2980 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1474 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1093 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9869E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9423E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8567E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8364E-01 - C 4 Z, SHELL 21, AO 78 0.7691E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7605E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7236E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7199E-01 - C 5 Y, SHELL 27, AO 100 0.7196E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 6 X, SHELL 33, AO 122 0.6593E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6522E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2167E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1642E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1430E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1352E-01 - C 1 Z, SHELL 4, AO 13 0.1351E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1144E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8043E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7699E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 9 S, SHELL 47, AO 153 0.6544E-02 - H 13 S, SHELL 65, AO 194 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2210E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2117E-02 - C 5 S, SHELL 28, AO 102 0.2050E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9443E-03 - C 11 Z, SHELL 57, AO 179 0.9209E-03 - C 6 Y, SHELL 35, AO 131 0.6995E-03 - C 5 Z, SHELL 29, AO 109 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.5847E-03 - C 3 Y, SHELL 17, AO 62 0.5382E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2880E-03 - C 3 Z, SHELL 17, AO 63 0.5730E-04 - C 11 S, SHELL 57, AO 176 0.4428E-04 - C 6 S, SHELL 35, AO 129 0.3536E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3325E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332593891 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.66 , TOTAL = 11340.3 SECONDS ( 189.0 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 11018.5 SECONDS ( 183.6 MIN) CPU UTILIZATION: STEP = 99.31%, TOTAL = 102.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308977177 -273.308977177 0.001941552 0.000084569 0.000000000 1.000000000 2 1 0 -273.308978354 -0.000001177 0.000603045 0.000026056 0.000000000 1.000000000 3 2 0 -273.308978463 -0.000000109 0.000067627 0.000005101 0.000000000 1.000000000 4 3 0 -273.308978466 -0.000000004 0.000048946 0.000002159 0.000000000 1.000000000 5 4 0 -273.308978467 -0.000000001 0.000008261 0.000000314 0.000000000 1.000000000 6 5 0 -273.308978467 0.000000000 0.000003196 0.000000104 0.000000000 1.000000000 7 6 0 -273.308978467 0.000000000 0.000000521 0.000000029 0.000000000 1.000000000 8 7 0 -273.308978467 0.000000000 0.000000169 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 13.98 SECONDS ( 1.75 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089784669 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.07 , TOTAL = 11354.4 SECONDS ( 189.2 MIN) WALL CLOCK TIME: STEP = 14.80 , TOTAL = 11033.3 SECONDS ( 183.9 MIN) CPU UTILIZATION: STEP = 95.05%, TOTAL = 102.91% Smallest alpha-alpha delta epsilon is: 0.49019749 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089784669 E(1)= 0.0 E(2)= -1.0706838298 E(MP2)= -274.3796622968 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.68 , TOTAL = 11381.1 SECONDS ( 189.7 MIN) WALL CLOCK TIME: STEP = 25.76 , TOTAL = 11059.0 SECONDS ( 184.3 MIN) CPU UTILIZATION: STEP = 103.55%, TOTAL = 102.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 11401.7 SECONDS ( 190.0 MIN) WALL CLOCK TIME: STEP = 18.97 , TOTAL = 11078.0 SECONDS ( 184.6 MIN) CPU UTILIZATION: STEP = 108.81%, TOTAL = 102.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11401.8 SECONDS ( 190.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11078.2 SECONDS ( 184.6 MIN) CPU UTILIZATION: STEP = 99.18%, TOTAL = 102.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 11422.4 SECONDS ( 190.4 MIN) WALL CLOCK TIME: STEP = 20.31 , TOTAL = 11098.5 SECONDS ( 185.0 MIN) CPU UTILIZATION: STEP = 101.40%, TOTAL = 102.92% $VIB IVIB= 2 IATOM= 16 ICOORD= 3 E= -274.3796622968 -1.324346119E-04 5.706307087E-05-4.020076904E-05 1.207847147E-04 4.677406224E-05 -1.815487509E-05-1.795103363E-04-3.035933664E-05 5.818073171E-05-2.119069426E-04 -3.043232131E-05 2.503221502E-05-3.236162975E-04-2.119078802E-05 4.546817971E-04 3.098660023E-04-1.872333153E-05-6.114733688E-05 5.550652993E-06-1.146765969E-05 -1.958521471E-05 4.392032737E-06-3.081325768E-05 4.910227956E-05-3.306708066E-07 -1.492907337E-05-1.160585128E-05-9.705999247E-06-1.210738095E-05 2.800192401E-05 9.391186624E-05 3.255335400E-06-9.193102546E-05 8.439077060E-06 1.306572874E-05 -3.842011006E-05-2.206979041E-05 1.851318303E-05 5.047885486E-05-7.346421123E-06 8.679346233E-06 1.314702167E-05 1.565574812E-04 4.210358148E-06-2.775020026E-05 2.110340643E-04 4.761215689E-05-5.046558165E-04 1.024949462E-05-3.462948633E-05 8.738940368E-05-3.450431958E-06 5.610860115E-06-3.755579299E-06-1.518190999E-05 -1.420464104E-06 1.364117223E-05-1.522621682E-05 8.917950945E-07 1.986216853E-05 0.000000000E+00 3.972037500E-07 1.768920856E-05 -8.155539609E-02-4.534154691E-04 8.480742388E-02 ATOM 17 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.619310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11422.5 SECONDS ( 190.4 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11098.5 SECONDS ( 185.0 MIN) CPU UTILIZATION: STEP = 87.63%, TOTAL = 102.92% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62500E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6277 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5458 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4811 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4319 - C 6 XY, SHELL 36, AO 136 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4185 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4122 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4093 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3753 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3064 - H 17 S, SHELL 79, AO 216 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1458 - H 12 X, SHELL 62, AO 189 0.1433 - H 17 X, SHELL 82, AO 219 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1199 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9836E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9675E-01 - C 6 XX, SHELL 36, AO 133 0.9416E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7679E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7196E-01 - C 5 Y, SHELL 27, AO 100 0.7196E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6640E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6453E-01 - C 6 X, SHELL 33, AO 122 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2163E-01 - H 17 S, SHELL 80, AO 217 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1635E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8392E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7568E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 1 X, SHELL 5, AO 15 0.3203E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2203E-02 - C 6 S, SHELL 34, AO 125 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1576E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6985E-03 - C 5 Z, SHELL 29, AO 109 0.6985E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.5374E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4437E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 5 S, SHELL 29, AO 106 0.3317E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332595477 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 11432.1 SECONDS ( 190.5 MIN) WALL CLOCK TIME: STEP = 9.79 , TOTAL = 11108.3 SECONDS ( 185.1 MIN) CPU UTILIZATION: STEP = 98.29%, TOTAL = 102.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309021959 -273.309021959 0.003413910 0.000426904 0.000000000 1.000000000 2 1 0 -273.309026829 -0.000004870 0.000924047 0.000060216 0.000000000 1.000000000 3 2 0 -273.309027286 -0.000000457 0.000257361 0.000042119 0.000000000 1.000000000 4 3 0 -273.309027330 -0.000000044 0.000148712 0.000005370 0.000000000 1.000000000 5 4 0 -273.309027333 -0.000000003 0.000023270 0.000001641 0.000000000 1.000000000 6 5 0 -273.309027333 0.000000000 0.000005275 0.000000419 0.000000000 1.000000000 7 6 0 -273.309027333 0.000000000 0.000002626 0.000000076 0.000000000 1.000000000 8 7 0 -273.309027333 0.000000000 0.000000970 0.000000027 0.000000000 1.000000000 9 8 0 -273.309027333 0.000000000 0.000000163 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.65 SECONDS ( 1.85 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090273332 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.75 , TOTAL = 11448.8 SECONDS ( 190.8 MIN) WALL CLOCK TIME: STEP = 17.14 , TOTAL = 11125.4 SECONDS ( 185.4 MIN) CPU UTILIZATION: STEP = 97.73%, TOTAL = 102.91% Smallest alpha-alpha delta epsilon is: 0.49015226 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090273332 E(1)= 0.0 E(2)= -1.0706203940 E(MP2)= -274.3796477272 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.25 , TOTAL = 11475.1 SECONDS ( 191.3 MIN) WALL CLOCK TIME: STEP = 25.39 , TOTAL = 11150.8 SECONDS ( 185.8 MIN) CPU UTILIZATION: STEP = 103.40%, TOTAL = 102.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.97 , TOTAL = 11496.1 SECONDS ( 191.6 MIN) WALL CLOCK TIME: STEP = 18.09 , TOTAL = 11168.9 SECONDS ( 186.1 MIN) CPU UTILIZATION: STEP = 115.87%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11496.2 SECONDS ( 191.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11169.1 SECONDS ( 186.2 MIN) CPU UTILIZATION: STEP = 99.81%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 11516.8 SECONDS ( 191.9 MIN) WALL CLOCK TIME: STEP = 20.16 , TOTAL = 11189.2 SECONDS ( 186.5 MIN) CPU UTILIZATION: STEP = 102.28%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 17 ICOORD= 1 E= -274.3796477272 -9.734521151E-06 4.927053466E-05-4.253580078E-05 1.113919227E-04 4.430694262E-05 -2.904047751E-05-1.655905586E-04-1.427325302E-05 8.211268262E-05 1.277908488E-04 -3.656838952E-05-2.859541432E-05-2.426661543E-05-4.890665920E-05-3.700537615E-05 3.228433730E-03-8.079915780E-06-1.142206551E-04 2.575645545E-06-1.087508914E-05 -2.291743950E-05 1.837328959E-06-7.095873061E-06 6.273283350E-05-6.314310485E-06 -1.319276240E-05-4.673276226E-06-1.370989982E-05-1.336369651E-05 2.921039682E-05 9.297974811E-05 5.287966053E-06-9.146203939E-05-6.106789519E-08 9.560783365E-06 -4.257743937E-05-7.351488150E-06 1.411272383E-05-6.101914109E-06-1.646784855E-05 1.048000112E-05 2.586179637E-05 3.399277619E-06 1.098379068E-05-2.466257825E-05 2.465971049E-06 8.973252641E-06 6.425016584E-05-3.381449585E-03 7.359230836E-08 1.173375690E-04 8.880566869E-05-7.363365356E-07 8.815914733E-06-1.478146548E-05 -1.332476068E-06 1.372028664E-05-1.703016729E-05 7.547621207E-07 2.026697824E-05 -2.922613945E-06 6.201025106E-07 1.948378555E-05 -7.737537538E-02 1.119560425E-05 8.587722850E-02 ATOM 17 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 -0.009909 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 11516.8 SECONDS ( 191.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11189.3 SECONDS ( 186.5 MIN) CPU UTILIZATION: STEP = 44.81%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62496E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5664 - H 9 Y, SHELL 48, AO 155 0.5663 - H 13 Y, SHELL 66, AO 196 0.5632 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4322 - H 7 X, SHELL 40, AO 142 0.4321 - H 15 X, SHELL 74, AO 207 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 5 X, SHELL 26, AO 95 0.4194 - C 1 X, SHELL 2, AO 3 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4110 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 2 XY, SHELL 12, AO 44 0.3813 - C 4 XY, SHELL 24, AO 90 0.3755 - C 5 XY, SHELL 30, AO 113 0.3753 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9885E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7612E-01 - C 1 S, SHELL 3, AO 6 0.7609E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7529E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7199E-01 - C 5 Y, SHELL 27, AO 100 0.7195E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 6 X, SHELL 33, AO 122 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6536E-01 - C 5 X, SHELL 27, AO 99 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2288E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.1106E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 15 S, SHELL 73, AO 206 0.8037E-02 - H 7 S, SHELL 39, AO 141 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6549E-02 - H 9 S, SHELL 47, AO 153 0.6530E-02 - H 16 S, SHELL 77, AO 212 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2119E-02 - C 5 S, SHELL 28, AO 102 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1251E-02 - C 1 Y, SHELL 5, AO 16 0.1248E-02 - C 5 Y, SHELL 29, AO 108 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6994E-03 - C 5 Z, SHELL 29, AO 109 0.6982E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5379E-03 - C 4 Z, SHELL 23, AO 86 0.5372E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3533E-04 - C 4 S, SHELL 23, AO 83 0.3528E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3318E-04 - C 1 S, SHELL 5, AO 14 0.3313E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332743696 66577 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 11526.5 SECONDS ( 192.1 MIN) WALL CLOCK TIME: STEP = 9.72 , TOTAL = 11199.0 SECONDS ( 186.6 MIN) CPU UTILIZATION: STEP = 99.54%, TOTAL = 102.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308977594 -273.308977594 0.024413782 0.000120566 0.000000000 1.000000000 2 1 0 -273.308978850 -0.000001256 0.005440823 0.000047419 0.000000000 1.000000000 3 2 0 -273.308978958 -0.000000108 0.000729774 0.000010496 0.000000000 1.000000000 4 3 0 -273.308978961 -0.000000003 0.000390011 0.000002321 0.000000000 1.000000000 5 4 0 -273.308978962 0.000000000 0.000010826 0.000000319 0.000000000 1.000000000 6 5 0 -273.308978962 0.000000000 0.000013533 0.000000153 0.000000000 1.000000000 7 6 0 -273.308978962 0.000000000 0.000003561 0.000000023 0.000000000 1.000000000 8 7 0 -273.308978962 0.000000000 0.000000152 0.000000004 0.000000000 1.000000000 9 8 0 -273.308978962 0.000000000 0.000000200 0.000000001 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.77 SECONDS ( 1.86 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089789617 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.85 , TOTAL = 11543.4 SECONDS ( 192.4 MIN) WALL CLOCK TIME: STEP = 16.94 , TOTAL = 11215.9 SECONDS ( 186.9 MIN) CPU UTILIZATION: STEP = 99.43%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49019706 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089789617 E(1)= 0.0 E(2)= -1.0706827371 E(MP2)= -274.3796616988 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.29 , TOTAL = 11569.6 SECONDS ( 192.8 MIN) WALL CLOCK TIME: STEP = 25.40 , TOTAL = 11241.3 SECONDS ( 187.4 MIN) CPU UTILIZATION: STEP = 103.50%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.23 , TOTAL = 11589.9 SECONDS ( 193.2 MIN) WALL CLOCK TIME: STEP = 18.48 , TOTAL = 11259.8 SECONDS ( 187.7 MIN) CPU UTILIZATION: STEP = 109.48%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11590.0 SECONDS ( 193.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11259.9 SECONDS ( 187.7 MIN) CPU UTILIZATION: STEP = 99.65%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.69 , TOTAL = 11610.7 SECONDS ( 193.5 MIN) WALL CLOCK TIME: STEP = 20.25 , TOTAL = 11280.2 SECONDS ( 188.0 MIN) CPU UTILIZATION: STEP = 102.14%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 17 ICOORD= 2 E= -274.3796616988 1.745544641E-04 6.670005713E-05-2.068443263E-05 1.242208175E-04 3.936888657E-05 -4.314736404E-05-1.689963586E-04-1.673944589E-05 6.732861557E-05 1.304442972E-04 -4.986047199E-05-2.097158403E-06-4.522047533E-04-2.515081759E-05-3.339262999E-05 1.269165122E-04 4.476388299E-04-5.326214741E-05 3.604695361E-06-2.287336537E-05 -2.828256471E-05 3.006059139E-05 1.513498369E-05 8.663798592E-05-8.645074959E-06 -1.545598510E-05-9.053590340E-06-1.346001757E-05-1.343378343E-05 2.522064996E-05 9.254841810E-05 5.533846118E-06-9.482404180E-05 4.294184720E-07 1.125487015E-05 -4.020005442E-05 3.566211745E-06 1.190305262E-05-1.808887678E-05-8.687379232E-06 1.104636717E-05 3.047799182E-05 1.159950933E-05 4.771410019E-06-1.617988649E-05 -1.218295083E-05 7.764158032E-05 1.878249732E-05 4.343239742E-06-5.561021035E-04 7.899027081E-05-3.733945366E-06 8.815475426E-06-7.875672160E-07-1.480812723E-05 -1.396812943E-06 1.364210183E-05-1.688176994E-05 6.279222674E-07 1.983035402E-05 -2.687797582E-06 5.755056950E-07 1.908984533E-05 -8.167852213E-02 5.294271022E-05 8.501301744E-02 ATOM 17 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.530724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11610.7 SECONDS ( 193.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11280.2 SECONDS ( 188.0 MIN) CPU UTILIZATION: STEP = 90.65%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62500E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6174 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5663 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5505 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4824 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4350 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4330 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4124 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4099 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3530 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3114 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3074 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9834E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9833E-01 - C 6 ZZ, SHELL 36, AO 135 0.9787E-01 - C 6 XX, SHELL 36, AO 133 0.9421E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8561E-01 - C 1 Z, SHELL 3, AO 9 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7681E-01 - C 6 S, SHELL 33, AO 121 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7610E-01 - C 5 S, SHELL 27, AO 98 0.7528E-01 - C 4 S, SHELL 21, AO 75 0.7528E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7196E-01 - C 5 Y, SHELL 27, AO 100 0.7196E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6648E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2323E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2198E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1526E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1293E-01 - C 5 Y, SHELL 28, AO 104 0.1293E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1171E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1106E-01 - C 4 Y, SHELL 22, AO 81 0.1106E-01 - C 2 Y, SHELL 10, AO 35 0.8384E-02 - H 18 S, SHELL 85, AO 224 0.8037E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7616E-02 - H 17 S, SHELL 81, AO 218 0.7111E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6527E-02 - H 8 S, SHELL 43, AO 147 0.6527E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3813E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2901E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2207E-02 - C 6 S, SHELL 34, AO 125 0.2118E-02 - C 5 S, SHELL 28, AO 102 0.2118E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1822E-02 - C 3 S, SHELL 16, AO 56 0.1570E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6991E-03 - C 5 Z, SHELL 29, AO 109 0.6990E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 4 Z, SHELL 23, AO 86 0.5376E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4429E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 4 S, SHELL 23, AO 83 0.3532E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3315E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332602463 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 11620.3 SECONDS ( 193.7 MIN) WALL CLOCK TIME: STEP = 9.80 , TOTAL = 11290.0 SECONDS ( 188.2 MIN) CPU UTILIZATION: STEP = 98.08%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308967342 -273.308967342 0.002271738 0.000118211 0.000000000 1.000000000 2 1 0 -273.308968510 -0.000001168 0.000500401 0.000034293 0.000000000 1.000000000 3 2 0 -273.308968622 -0.000000112 0.000103213 0.000007711 0.000000000 1.000000000 4 3 0 -273.308968625 -0.000000003 0.000037535 0.000001943 0.000000000 1.000000000 5 4 0 -273.308968626 0.000000000 0.000006696 0.000000487 0.000000000 1.000000000 6 5 0 -273.308968626 0.000000000 0.000002227 0.000000104 0.000000000 1.000000000 7 6 0 -273.308968626 0.000000000 0.000000504 0.000000029 0.000000000 1.000000000 8 7 0 -273.308968626 0.000000000 0.000000152 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.40 SECONDS ( 1.92 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089686258 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.49 , TOTAL = 11635.8 SECONDS ( 193.9 MIN) WALL CLOCK TIME: STEP = 15.73 , TOTAL = 11305.8 SECONDS ( 188.4 MIN) CPU UTILIZATION: STEP = 98.49%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49021549 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089686258 E(1)= 0.0 E(2)= -1.0706941989 E(MP2)= -274.3796628247 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.44 , TOTAL = 11662.3 SECONDS ( 194.4 MIN) WALL CLOCK TIME: STEP = 25.74 , TOTAL = 11331.5 SECONDS ( 188.9 MIN) CPU UTILIZATION: STEP = 102.71%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.28 , TOTAL = 11682.6 SECONDS ( 194.7 MIN) WALL CLOCK TIME: STEP = 18.25 , TOTAL = 11349.8 SECONDS ( 189.2 MIN) CPU UTILIZATION: STEP = 111.13%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11682.7 SECONDS ( 194.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11349.9 SECONDS ( 189.2 MIN) CPU UTILIZATION: STEP = 99.68%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 11703.3 SECONDS ( 195.1 MIN) WALL CLOCK TIME: STEP = 20.46 , TOTAL = 11370.4 SECONDS ( 189.5 MIN) CPU UTILIZATION: STEP = 100.88%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 17 ICOORD= 3 E= -274.3796628247 2.455021843E-05 5.409585288E-05-2.705553670E-05 1.299426245E-04 5.078496984E-05 -2.689845906E-05-1.687429451E-04-2.341634446E-05 6.930760302E-05 1.484039446E-04 -3.996768524E-05-3.645063536E-05 5.365189552E-06-5.662817366E-05-1.336974615E-05 7.176161538E-05-2.007716285E-06 4.454902171E-04 1.272272795E-06-1.859175387E-05 -2.475258719E-05 2.334877389E-05-4.624842212E-06 5.990350674E-05-5.804088301E-06 -1.102889722E-05-1.243322856E-05-1.182217253E-05-1.396155938E-05 2.780501673E-05 9.288686886E-05 7.680016736E-06-9.381928882E-05-2.112140002E-06 9.554650838E-06 -4.115323034E-05-7.002070478E-06 1.185745141E-05-1.323408888E-05-1.496058563E-05 1.143020197E-05 2.450900405E-05 2.133708505E-06 1.903723680E-05-2.641723794E-05 2.404984944E-05 6.351638609E-06 6.140883246E-05 4.211761902E-05 7.680295698E-08 -4.254901383E-04-3.204549758E-04-8.480662570E-07-3.077543471E-07-1.484782296E-05 -1.043613031E-06 1.344151127E-05-1.700839176E-05 6.076824346E-07 2.000429259E-05 -3.077492443E-06 6.421478614E-07 1.951194569E-05 -8.246386308E-02 1.085418078E-05 8.373668478E-02 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.046341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11703.4 SECONDS ( 195.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11370.4 SECONDS ( 189.5 MIN) CPU UTILIZATION: STEP = 90.26%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62499E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6320 - H 17 Y, SHELL 82, AO 220 0.6185 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5946 - H 16 Z, SHELL 78, AO 215 0.5946 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5506 - H 17 Z, SHELL 82, AO 221 0.5351 - H 12 Z, SHELL 62, AO 191 0.4809 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4326 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4125 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4082 - C 6 XZ, SHELL 36, AO 137 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3702 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3535 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3117 - H 18 S, SHELL 83, AO 222 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3074 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1545 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1465 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9896E-01 - C 6 ZZ, SHELL 36, AO 135 0.9885E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9784E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7695E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6694E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6588E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3534E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2334E-01 - H 18 S, SHELL 84, AO 223 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1630E-01 - C 6 X, SHELL 34, AO 126 0.1609E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1527E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1292E-01 - C 5 Y, SHELL 28, AO 104 0.1292E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1188E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8377E-02 - H 18 S, SHELL 85, AO 224 0.8037E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7618E-02 - H 17 S, SHELL 81, AO 218 0.7110E-02 - C 3 Z, SHELL 16, AO 59 0.6972E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3810E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2891E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2208E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1570E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1248E-02 - C 5 Y, SHELL 29, AO 108 0.1248E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 5 Z, SHELL 29, AO 109 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4421E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3315E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332581158 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 11713.0 SECONDS ( 195.2 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 11380.1 SECONDS ( 189.7 MIN) CPU UTILIZATION: STEP = 98.68%, TOTAL = 102.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308955376 -273.308955376 0.003661018 0.000098607 0.000000000 1.000000000 2 1 0 -273.308956879 -0.000001502 0.001104229 0.000028475 0.000000000 1.000000000 3 2 0 -273.308957021 -0.000000142 0.000200257 0.000009923 0.000000000 1.000000000 4 3 0 -273.308957028 -0.000000007 0.000128177 0.000002559 0.000000000 1.000000000 5 4 0 -273.308957028 -0.000000001 0.000012622 0.000000399 0.000000000 1.000000000 6 5 0 -273.308957028 0.000000000 0.000003018 0.000000100 0.000000000 1.000000000 7 6 0 -273.308957028 0.000000000 0.000002494 0.000000046 0.000000000 1.000000000 8 7 0 -273.308957028 0.000000000 0.000000138 0.000000011 0.000000000 1.000000000 9 8 0 -273.308957028 0.000000000 0.000000142 0.000000003 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.40 SECONDS ( 1.82 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089570284 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.49 , TOTAL = 11729.5 SECONDS ( 195.5 MIN) WALL CLOCK TIME: STEP = 16.74 , TOTAL = 11396.9 SECONDS ( 189.9 MIN) CPU UTILIZATION: STEP = 98.52%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49020491 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089570284 E(1)= 0.0 E(2)= -1.0707037204 E(MP2)= -274.3796607488 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.19 , TOTAL = 11755.7 SECONDS ( 195.9 MIN) WALL CLOCK TIME: STEP = 25.42 , TOTAL = 11422.3 SECONDS ( 190.4 MIN) CPU UTILIZATION: STEP = 103.03%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.20 , TOTAL = 11775.9 SECONDS ( 196.3 MIN) WALL CLOCK TIME: STEP = 18.22 , TOTAL = 11440.5 SECONDS ( 190.7 MIN) CPU UTILIZATION: STEP = 110.89%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11776.0 SECONDS ( 196.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11440.6 SECONDS ( 190.7 MIN) CPU UTILIZATION: STEP = 99.14%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.53 , TOTAL = 11796.5 SECONDS ( 196.6 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 11460.8 SECONDS ( 191.0 MIN) CPU UTILIZATION: STEP = 101.74%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 18 ICOORD= 1 E= -274.3796607488 -1.615468184E-04 5.081122221E-05 9.893534560E-05 1.236234880E-04 7.163570553E-05 -1.863884539E-05-1.674051378E-04-2.220509181E-05 7.518012713E-05 1.405864822E-04 -5.596118619E-05-2.078765367E-05-1.740524885E-04-5.435095683E-05 1.004932626E-04 8.655643416E-04-4.444913887E-06-8.200306159E-04 7.015631765E-06-1.904170124E-05 -2.693020254E-05 4.630667458E-06-3.724409294E-05 5.214598992E-05-6.311171796E-06 -1.241278702E-05-9.501962720E-06-1.385982471E-05-1.204371870E-05 3.487866287E-05 9.287883474E-05 4.872130671E-06-9.101766088E-05 1.009627214E-06 9.546589319E-06 -4.014183796E-05-7.034811198E-06 1.367515861E-05-1.019323148E-05-1.675078846E-05 9.667186479E-06 3.150446242E-05 7.608705454E-06 1.916117446E-05-2.908933834E-05 5.211758039E-06 3.897914404E-05 5.365656313E-05 9.152456131E-05-1.991159777E-08 -2.370320245E-04-7.581036087E-04-8.350115194E-07 8.039855935E-04-1.473546749E-05 -1.515293072E-06 1.339595262E-05-1.698355227E-05 1.073155316E-06 1.999922420E-05 -2.870428216E-06 6.531991677E-07 1.918818777E-05 -8.282516125E-02 1.005398957E-05 8.334886198E-02 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.010015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 11796.6 SECONDS ( 196.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11460.9 SECONDS ( 191.0 MIN) CPU UTILIZATION: STEP = 125.45%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62499E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 8 Z, SHELL 44, AO 150 0.5945 - H 16 Z, SHELL 78, AO 215 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 8 Y, SHELL 44, AO 149 0.5632 - H 16 Y, SHELL 78, AO 214 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4350 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3704 - H 7 Z, SHELL 40, AO 144 0.3702 - H 15 Z, SHELL 74, AO 209 0.3613 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 13 S, SHELL 63, AO 192 0.3055 - H 9 S, SHELL 45, AO 151 0.3030 - H 12 S, SHELL 59, AO 186 0.2978 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1533 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8563E-01 - C 5 Z, SHELL 27, AO 101 0.8561E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7196E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6646E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2173E-01 - H 8 S, SHELL 42, AO 146 0.2171E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1611E-01 - C 1 X, SHELL 4, AO 11 0.1608E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7707E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2556E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6992E-03 - C 1 Z, SHELL 5, AO 17 0.6985E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 2 Z, SHELL 11, AO 40 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3315E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332748213 66578 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 11806.2 SECONDS ( 196.8 MIN) WALL CLOCK TIME: STEP = 9.78 , TOTAL = 11470.6 SECONDS ( 191.2 MIN) CPU UTILIZATION: STEP = 98.93%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308977821 -273.308977821 0.003423764 0.000111680 0.000000000 1.000000000 2 1 0 -273.308978991 -0.000001170 0.000691224 0.000040377 0.000000000 1.000000000 3 2 0 -273.308979102 -0.000000111 0.000163679 0.000007448 0.000000000 1.000000000 4 3 0 -273.308979105 -0.000000003 0.000074421 0.000002006 0.000000000 1.000000000 5 4 0 -273.308979105 0.000000000 0.000004012 0.000000491 0.000000000 1.000000000 6 5 0 -273.308979105 0.000000000 0.000003789 0.000000176 0.000000000 1.000000000 7 6 0 -273.308979105 0.000000000 0.000000754 0.000000041 0.000000000 1.000000000 8 7 0 -273.308979105 0.000000000 0.000000143 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.41 SECONDS ( 1.80 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089791054 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.49 , TOTAL = 11820.7 SECONDS ( 197.0 MIN) WALL CLOCK TIME: STEP = 14.91 , TOTAL = 11485.5 SECONDS ( 191.4 MIN) CPU UTILIZATION: STEP = 97.20%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49019128 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089791054 E(1)= 0.0 E(2)= -1.0706827690 E(MP2)= -274.3796618744 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.43 , TOTAL = 11847.2 SECONDS ( 197.5 MIN) WALL CLOCK TIME: STEP = 25.68 , TOTAL = 11511.2 SECONDS ( 191.9 MIN) CPU UTILIZATION: STEP = 102.93%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.92 , TOTAL = 11867.1 SECONDS ( 197.8 MIN) WALL CLOCK TIME: STEP = 18.04 , TOTAL = 11529.3 SECONDS ( 192.2 MIN) CPU UTILIZATION: STEP = 110.43%, TOTAL = 102.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11867.2 SECONDS ( 197.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11529.4 SECONDS ( 192.2 MIN) CPU UTILIZATION: STEP = 97.67%, TOTAL = 102.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.61 , TOTAL = 11887.8 SECONDS ( 198.1 MIN) WALL CLOCK TIME: STEP = 20.23 , TOTAL = 11549.6 SECONDS ( 192.5 MIN) CPU UTILIZATION: STEP = 101.89%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 18 ICOORD= 2 E= -274.3796618744 -2.250041976E-04 4.519776178E-05 2.540653702E-04 1.495928957E-04 1.059620337E-04 -9.803137585E-06-1.677815436E-04-1.196812951E-05 7.561362286E-05 1.041884496E-04 1.468382191E-05-4.124760937E-05-5.207689009E-05-4.920544354E-05-3.104492888E-04 1.333475088E-04 4.550725626E-04-6.011945931E-05-6.940665248E-07-2.203169622E-05 -2.659489801E-05 8.568601950E-06-4.032934077E-05 4.514657678E-05-2.131141180E-06 -1.217601880E-05-1.738191892E-05-1.208398685E-05-1.406400293E-05 5.018679528E-05 9.265191291E-05 3.464248118E-06-9.224039499E-05 4.701242859E-07 7.998065141E-06 -4.017183301E-05-3.711380304E-06 1.456748956E-05-1.054430794E-05-1.023708054E-05 1.051330395E-05 5.850956604E-06 1.579723880E-05 5.568049458E-06-1.797626219E-05 9.364121135E-06 2.185106456E-05 5.979598524E-05-4.703694009E-07 9.053496082E-06 7.924815923E-05-5.392412969E-06-5.428911425E-04 4.068340401E-06-1.472661177E-05 -2.108117411E-06 1.494683810E-05-1.696444926E-05-6.828044952E-08 1.850047405E-05 -2.706722785E-06 9.102764759E-07 1.910598938E-05 -8.166832140E-02-3.842065674E-04 8.499066962E-02 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.533644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 11887.9 SECONDS ( 198.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11549.7 SECONDS ( 192.5 MIN) CPU UTILIZATION: STEP = 136.13%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62500E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6320 - H 17 Y, SHELL 82, AO 220 0.6134 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5946 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5491 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4761 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4430 - H 19 X, SHELL 90, AO 231 0.4429 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4325 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4233 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4185 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4122 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4089 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4060 - C 6 XZ, SHELL 36, AO 137 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3528 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3104 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2928 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1502 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9786E-01 - C 6 XX, SHELL 36, AO 133 0.9751E-01 - C 6 ZZ, SHELL 36, AO 135 0.9416E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8561E-01 - C 5 Z, SHELL 27, AO 101 0.8561E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7672E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7196E-01 - C 5 Y, SHELL 27, AO 100 0.7196E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6574E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6527E-01 - C 6 Z, SHELL 33, AO 124 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2825E-01 - H 19 S, SHELL 88, AO 229 0.2825E-01 - H 20 S, SHELL 92, AO 235 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2280E-01 - H 18 S, SHELL 84, AO 223 0.2204E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1638E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1527E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1293E-01 - C 5 Y, SHELL 28, AO 104 0.1293E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1180E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8307E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7628E-02 - H 17 S, SHELL 81, AO 218 0.7112E-02 - C 3 Z, SHELL 16, AO 59 0.6973E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3811E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2205E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1571E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9435E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6986E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 4 Z, SHELL 23, AO 86 0.5374E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4430E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3529E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332609946 66549 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.69 , TOTAL = 11897.6 SECONDS ( 198.3 MIN) WALL CLOCK TIME: STEP = 9.73 , TOTAL = 11559.4 SECONDS ( 192.7 MIN) CPU UTILIZATION: STEP = 99.55%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309020107 -273.309020107 0.002070838 0.000347145 0.000000000 1.000000000 2 1 0 -273.309024685 -0.000004578 0.000684399 0.000058817 0.000000000 1.000000000 3 2 0 -273.309025112 -0.000000426 0.000164848 0.000033671 0.000000000 1.000000000 4 3 0 -273.309025152 -0.000000040 0.000075444 0.000005009 0.000000000 1.000000000 5 4 0 -273.309025154 -0.000000002 0.000020400 0.000001227 0.000000000 1.000000000 6 5 0 -273.309025155 0.000000000 0.000003511 0.000000379 0.000000000 1.000000000 7 6 0 -273.309025155 0.000000000 0.000001125 0.000000068 0.000000000 1.000000000 8 7 0 -273.309025155 0.000000000 0.000000322 0.000000033 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.26 SECONDS ( 1.78 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3090251545 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.38 , TOTAL = 11912.0 SECONDS ( 198.5 MIN) WALL CLOCK TIME: STEP = 14.42 , TOTAL = 11573.8 SECONDS ( 192.9 MIN) CPU UTILIZATION: STEP = 99.77%, TOTAL = 102.92% Smallest alpha-alpha delta epsilon is: 0.49015868 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090251545 E(1)= 0.0 E(2)= -1.0706235513 E(MP2)= -274.3796487059 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.40 , TOTAL = 11938.4 SECONDS ( 199.0 MIN) WALL CLOCK TIME: STEP = 25.64 , TOTAL = 11599.5 SECONDS ( 193.3 MIN) CPU UTILIZATION: STEP = 102.95%, TOTAL = 102.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 23.06 , TOTAL = 11961.4 SECONDS ( 199.4 MIN) WALL CLOCK TIME: STEP = 20.04 , TOTAL = 11619.5 SECONDS ( 193.7 MIN) CPU UTILIZATION: STEP = 115.04%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 11961.5 SECONDS ( 199.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11619.6 SECONDS ( 193.7 MIN) CPU UTILIZATION: STEP = 99.68%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 11982.2 SECONDS ( 199.7 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 11639.9 SECONDS ( 194.0 MIN) CPU UTILIZATION: STEP = 102.00%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 18 ICOORD= 3 E= -274.3796487059 -1.839101761E-04 3.210519979E-05 1.048135372E-04 1.394469539E-04 8.859039366E-05 -2.338898239E-05-1.665806692E-04-1.820800237E-05 6.526317872E-05 1.512804218E-04 -8.258886957E-05-2.554766035E-05-1.963099216E-04-3.740428918E-05 1.035107413E-04 -6.344115672E-04 2.118386995E-07 2.866779593E-03 5.031799069E-06-1.253280458E-05 -2.649336066E-05 1.201162545E-05-3.449914443E-05 4.908945884E-05-1.462949689E-06 -1.378652592E-05-1.495789247E-05-1.202373432E-05-1.479980279E-05 3.989226647E-05 9.251042223E-05 8.053915032E-06-8.951250776E-05 1.373980095E-06 9.661821110E-06 -3.947755603E-05-3.249020103E-06 1.438975214E-05-1.691987259E-05-1.479628755E-05 1.259672353E-05 3.653612773E-05 5.776879217E-06 1.258454773E-05-2.853019435E-05 1.283711371E-05 3.622251169E-05 5.047578594E-05 9.502992634E-06 5.725396759E-08 7.928581581E-05 8.177308139E-04-7.847949206E-07-3.183051079E-03-1.479817319E-05 -1.828595964E-06 1.327910975E-05-1.698232867E-05 1.367788150E-06 1.995358107E-05 -2.978173981E-06 5.910857573E-07 1.899990813E-05 -8.237806155E-02 9.507676545E-06 9.006617526E-02 ATOM 19 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.567006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 11982.2 SECONDS ( 199.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11639.9 SECONDS ( 194.0 MIN) CPU UTILIZATION: STEP = 90.57%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62481E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6110 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5939 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4428 - H 20 X, SHELL 94, AO 237 0.4426 - H 19 X, SHELL 90, AO 231 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4239 - C 11 Y, SHELL 54, AO 166 0.4232 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4064 - C 11 XZ, SHELL 58, AO 184 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3624 - H 19 Z, SHELL 90, AO 233 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3601 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3512 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3190 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3132 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3056 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2594 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2026 - H 19 Y, SHELL 90, AO 232 0.2008 - H 20 Y, SHELL 94, AO 238 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1486 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1115 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9165E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7497E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7208E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6299E-01 - C 11 X, SHELL 55, AO 169 0.6199E-01 - C 11 Y, SHELL 55, AO 170 0.3525E-01 - C 11 X, SHELL 56, AO 173 0.3172E-01 - C 11 Y, SHELL 56, AO 174 0.2846E-01 - H 19 S, SHELL 88, AO 229 0.2824E-01 - H 20 S, SHELL 92, AO 235 0.2690E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1539E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1289E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1120E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7701E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7110E-02 - C 3 Z, SHELL 16, AO 59 0.6970E-02 - H 21 S, SHELL 97, AO 242 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6548E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3816E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2555E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1221E-02 - C 4 Y, SHELL 23, AO 85 0.9434E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5839E-03 - C 3 Y, SHELL 17, AO 62 0.5375E-03 - C 2 Z, SHELL 11, AO 40 0.5370E-03 - C 4 Z, SHELL 23, AO 86 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3529E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332577767 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.73 , TOTAL = 11991.9 SECONDS ( 199.9 MIN) WALL CLOCK TIME: STEP = 9.85 , TOTAL = 11649.7 SECONDS ( 194.2 MIN) CPU UTILIZATION: STEP = 98.85%, TOTAL = 102.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308953862 -273.308953862 0.001302667 0.000159723 0.000000000 1.000000000 2 1 0 -273.308955507 -0.000001646 0.000574941 0.000031024 0.000000000 1.000000000 3 2 0 -273.308955660 -0.000000152 0.000098707 0.000011888 0.000000000 1.000000000 4 3 0 -273.308955668 -0.000000008 0.000025998 0.000003328 0.000000000 1.000000000 5 4 0 -273.308955669 -0.000000001 0.000015732 0.000000463 0.000000000 1.000000000 6 5 0 -273.308955669 0.000000000 0.000006238 0.000000210 0.000000000 1.000000000 7 6 0 -273.308955669 0.000000000 0.000001152 0.000000028 0.000000000 1.000000000 8 7 0 -273.308955669 0.000000000 0.000000485 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.48 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089556686 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.57 , TOTAL = 12006.5 SECONDS ( 200.1 MIN) WALL CLOCK TIME: STEP = 15.43 , TOTAL = 11665.2 SECONDS ( 194.4 MIN) CPU UTILIZATION: STEP = 94.44%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49017317 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089556686 E(1)= 0.0 E(2)= -1.0707044907 E(MP2)= -274.3796601593 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.58 , TOTAL = 12033.1 SECONDS ( 200.6 MIN) WALL CLOCK TIME: STEP = 25.47 , TOTAL = 11690.6 SECONDS ( 194.8 MIN) CPU UTILIZATION: STEP = 104.39%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.87 , TOTAL = 12053.0 SECONDS ( 200.9 MIN) WALL CLOCK TIME: STEP = 18.48 , TOTAL = 11709.1 SECONDS ( 195.2 MIN) CPU UTILIZATION: STEP = 107.53%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12053.1 SECONDS ( 200.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11709.3 SECONDS ( 195.2 MIN) CPU UTILIZATION: STEP = 99.20%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 12073.7 SECONDS ( 201.2 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 11729.4 SECONDS ( 195.5 MIN) CPU UTILIZATION: STEP = 101.98%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 19 ICOORD= 1 E= -274.3796601593 -1.388583003E-04 4.583182285E-05-3.529389564E-05 1.194372545E-04 5.130046626E-05 -3.703328056E-05-1.940952223E-04 7.177892987E-05 1.437609476E-05 1.345343276E-04 -4.074113231E-05-2.232248352E-05-1.448034659E-04-4.528537573E-05-2.641871057E-05 1.338266375E-04-3.318608221E-06-5.296825718E-05 7.768061770E-06-1.319557232E-05 -2.350416158E-05 8.281720236E-06-3.015766349E-05 5.369169261E-05-7.065654037E-06 -1.034762639E-05-1.556786789E-05-8.478054523E-06-1.687298201E-05 2.979950928E-05 9.163926580E-04-7.706463468E-04 3.525151969E-04-3.027306267E-06 1.403319845E-05 -3.477684109E-05-2.544091522E-06 1.245279130E-05-1.409246238E-05-1.429450987E-05 1.120678650E-05 2.861457525E-05 8.087590795E-06 1.381478326E-05-2.258393278E-05 9.518708401E-06 3.205746062E-05 5.297799375E-05-6.172216096E-07 6.189056895E-08 7.920933492E-05-3.667041682E-06-8.836149430E-07-9.062400522E-07-8.647055533E-04 8.476549608E-04-4.542007044E-04-5.448427539E-05 1.059502469E-04-4.443773596E-05 9.879373840E-05-2.746944138E-04 1.729221742E-04 -8.250945839E-02-1.686784415E-03 8.595831606E-02 ATOM 19 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.666994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 12073.7 SECONDS ( 201.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11729.5 SECONDS ( 195.5 MIN) CPU UTILIZATION: STEP = 131.66%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62512E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6107 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4428 - H 20 X, SHELL 94, AO 237 0.4389 - C 3 XY, SHELL 18, AO 67 0.4379 - H 19 X, SHELL 90, AO 231 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4238 - C 11 Y, SHELL 54, AO 166 0.4232 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4078 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4049 - C 11 XZ, SHELL 58, AO 184 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3599 - H 20 Z, SHELL 94, AO 239 0.3546 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3500 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3175 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2560 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2006 - H 20 Y, SHELL 94, AO 238 0.1980 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1256 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1110 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9136E-01 - C 11 S, SHELL 55, AO 168 0.8642E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7431E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6283E-01 - C 11 X, SHELL 55, AO 169 0.6104E-01 - C 11 Y, SHELL 55, AO 170 0.3528E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2823E-01 - H 20 S, SHELL 92, AO 235 0.2779E-01 - H 19 S, SHELL 88, AO 229 0.2687E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1926E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1538E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1290E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1112E-01 - H 19 S, SHELL 89, AO 230 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7110E-02 - C 3 Z, SHELL 16, AO 59 0.6978E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6228E-02 - H 12 S, SHELL 61, AO 188 0.3804E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3200E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.9436E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6987E-03 - C 1 Z, SHELL 5, AO 17 0.6986E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5374E-03 - C 2 Z, SHELL 11, AO 40 0.5369E-03 - C 4 Z, SHELL 23, AO 86 0.2875E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3314E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332591081 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 12083.4 SECONDS ( 201.4 MIN) WALL CLOCK TIME: STEP = 9.78 , TOTAL = 11739.3 SECONDS ( 195.7 MIN) CPU UTILIZATION: STEP = 98.87%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309017154 -273.309017154 0.000577372 0.000373428 0.000000000 1.000000000 2 1 0 -273.309020730 -0.000003576 0.000260515 0.000060001 0.000000000 1.000000000 3 2 0 -273.309021048 -0.000000318 0.000164498 0.000032999 0.000000000 1.000000000 4 3 0 -273.309021073 -0.000000025 0.000050921 0.000004683 0.000000000 1.000000000 5 4 0 -273.309021075 -0.000000002 0.000011982 0.000001338 0.000000000 1.000000000 6 5 0 -273.309021075 0.000000000 0.000004991 0.000000348 0.000000000 1.000000000 7 6 0 -273.309021075 0.000000000 0.000000809 0.000000048 0.000000000 1.000000000 8 7 0 -273.309021075 0.000000000 0.000000499 0.000000019 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.12 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3090210746 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.15 , TOTAL = 12098.6 SECONDS ( 201.6 MIN) WALL CLOCK TIME: STEP = 14.71 , TOTAL = 11754.0 SECONDS ( 195.9 MIN) CPU UTILIZATION: STEP = 103.01%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49017945 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090210746 E(1)= 0.0 E(2)= -1.0706312174 E(MP2)= -274.3796522920 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.07 , TOTAL = 12124.6 SECONDS ( 202.1 MIN) WALL CLOCK TIME: STEP = 25.79 , TOTAL = 11779.8 SECONDS ( 196.3 MIN) CPU UTILIZATION: STEP = 101.08%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.08 , TOTAL = 12144.7 SECONDS ( 202.4 MIN) WALL CLOCK TIME: STEP = 18.45 , TOTAL = 11798.2 SECONDS ( 196.6 MIN) CPU UTILIZATION: STEP = 108.82%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12144.8 SECONDS ( 202.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11798.4 SECONDS ( 196.6 MIN) CPU UTILIZATION: STEP = 99.66%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.65 , TOTAL = 12165.5 SECONDS ( 202.8 MIN) WALL CLOCK TIME: STEP = 20.23 , TOTAL = 11818.6 SECONDS ( 197.0 MIN) CPU UTILIZATION: STEP = 102.11%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 19 ICOORD= 2 E= -274.3796522920 -1.343108435E-04 4.614909336E-05-2.908935128E-05 1.283649165E-04 4.497435224E-05 -3.148311351E-05-1.638702134E-04-1.482766932E-05 9.556977354E-05 1.374487824E-04 -5.207566365E-05-1.918493555E-05-1.474091952E-04-4.689068806E-05-2.919944918E-05 1.323248437E-04-5.253096319E-06-5.461991626E-05 7.470261881E-06-1.355113408E-05 -2.242875629E-05 8.762185324E-06-3.025716621E-05 5.174627955E-05-1.322860950E-06 -1.376554010E-05-1.081173231E-05-1.037113687E-05-1.861009998E-05 3.194531855E-05 -6.990563156E-04 2.291519977E-03-1.116978946E-03 3.879775737E-06 9.761153031E-06 -4.365549626E-05-2.788741514E-06 1.425216502E-05-1.566845580E-05-1.485219516E-05 7.568144368E-06 2.433878638E-05 8.004611178E-06 1.357813950E-05-2.354685299E-05 9.532926657E-06 3.230046152E-05 5.322544535E-05-5.714733192E-07-1.960203222E-08 7.949320651E-05-3.924128537E-06-1.749791300E-06-1.412010411E-06 8.502259072E-04 -2.457943583E-03 1.143294363E-03-1.226611747E-04 2.003617604E-04-1.116213531E-04 1.512406870E-05-5.521211904E-06 3.008719410E-05 -8.311862810E-02 2.166299663E-03 8.176381778E-02 ATOM 19 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.702383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12165.5 SECONDS ( 202.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11818.6 SECONDS ( 197.0 MIN) CPU UTILIZATION: STEP = 90.08%, TOTAL = 102.94% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62530E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6107 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5934 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4461 - H 19 X, SHELL 90, AO 231 0.4430 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4240 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4078 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3603 - H 19 Z, SHELL 90, AO 233 0.3600 - H 20 Z, SHELL 94, AO 239 0.3541 - C 11 XY, SHELL 58, AO 183 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3193 - H 19 S, SHELL 87, AO 228 0.3187 - H 20 S, SHELL 91, AO 234 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2580 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2032 - H 19 Y, SHELL 90, AO 232 0.2008 - H 20 Y, SHELL 94, AO 238 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1117 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9170E-01 - C 11 S, SHELL 55, AO 168 0.8645E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7478E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6314E-01 - C 11 X, SHELL 55, AO 169 0.6211E-01 - C 11 Y, SHELL 55, AO 170 0.3530E-01 - C 11 X, SHELL 56, AO 173 0.3159E-01 - C 11 Y, SHELL 56, AO 174 0.2851E-01 - H 19 S, SHELL 88, AO 229 0.2824E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1534E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1289E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1126E-01 - H 19 S, SHELL 89, AO 230 0.1121E-01 - H 20 S, SHELL 93, AO 236 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8037E-02 - H 15 S, SHELL 73, AO 206 0.7707E-02 - H 10 S, SHELL 51, AO 159 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6977E-02 - H 21 S, SHELL 97, AO 242 0.6551E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6229E-02 - H 12 S, SHELL 61, AO 188 0.3820E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3200E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2559E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9432E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 1 Z, SHELL 5, AO 17 0.6986E-03 - C 5 Z, SHELL 29, AO 109 0.5853E-03 - C 3 Y, SHELL 17, AO 62 0.5377E-03 - C 2 Z, SHELL 11, AO 40 0.5371E-03 - C 4 Z, SHELL 23, AO 86 0.2873E-03 - C 3 Z, SHELL 17, AO 63 0.5719E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3532E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 1 S, SHELL 5, AO 14 0.3314E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332553986 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.64 , TOTAL = 12175.2 SECONDS ( 202.9 MIN) WALL CLOCK TIME: STEP = 9.81 , TOTAL = 11828.4 SECONDS ( 197.1 MIN) CPU UTILIZATION: STEP = 98.23%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308953682 -273.308953682 0.000926373 0.000212428 0.000000000 1.000000000 2 1 0 -273.308955658 -0.000001976 0.000432583 0.000036851 0.000000000 1.000000000 3 2 0 -273.308955839 -0.000000181 0.000100770 0.000017594 0.000000000 1.000000000 4 3 0 -273.308955852 -0.000000014 0.000053110 0.000003296 0.000000000 1.000000000 5 4 0 -273.308955853 -0.000000001 0.000010996 0.000000744 0.000000000 1.000000000 6 5 0 -273.308955853 0.000000000 0.000006681 0.000000274 0.000000000 1.000000000 7 6 0 -273.308955853 0.000000000 0.000001718 0.000000043 0.000000000 1.000000000 8 7 0 -273.308955853 0.000000000 0.000000365 0.000000014 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.46 SECONDS ( 1.81 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089558534 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.57 , TOTAL = 12189.7 SECONDS ( 203.2 MIN) WALL CLOCK TIME: STEP = 14.72 , TOTAL = 11843.1 SECONDS ( 197.4 MIN) CPU UTILIZATION: STEP = 98.99%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49019171 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089558534 E(1)= 0.0 E(2)= -1.0707030997 E(MP2)= -274.3796589531 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.57 , TOTAL = 12216.3 SECONDS ( 203.6 MIN) WALL CLOCK TIME: STEP = 25.92 , TOTAL = 11869.1 SECONDS ( 197.8 MIN) CPU UTILIZATION: STEP = 102.50%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.06 , TOTAL = 12236.4 SECONDS ( 203.9 MIN) WALL CLOCK TIME: STEP = 18.17 , TOTAL = 11887.2 SECONDS ( 198.1 MIN) CPU UTILIZATION: STEP = 110.42%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12236.5 SECONDS ( 203.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11887.4 SECONDS ( 198.1 MIN) CPU UTILIZATION: STEP = 98.43%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 12257.1 SECONDS ( 204.3 MIN) WALL CLOCK TIME: STEP = 20.27 , TOTAL = 11907.6 SECONDS ( 198.5 MIN) CPU UTILIZATION: STEP = 101.74%, TOTAL = 102.94% $VIB IVIB= 2 IATOM= 19 ICOORD= 3 E= -274.3796589531 -1.206512237E-04 2.390370708E-05-2.793297070E-05 8.887307762E-05 6.786608231E-05 4.210620750E-05-3.771232460E-05-2.872516952E-04 2.188991534E-04 1.383786631E-04 -5.369412872E-05-4.270672478E-05-1.504216595E-04-4.467315925E-05-2.867026092E-05 1.319297973E-04-7.712406286E-06-5.567922013E-05 5.508005306E-06-1.351018262E-05 -1.329197778E-05 7.787384741E-06-3.040212362E-05 5.164238432E-05-1.085667334E-06 -1.015654104E-05-1.331813647E-05-1.157693523E-05-1.338802127E-05 2.818581988E-05 5.313831710E-04-9.852237179E-04 9.403119045E-04-1.281506595E-06 1.057552080E-05 -5.290706966E-05-3.227507271E-06 1.492403144E-05-1.500749184E-05-1.399107866E-05 2.167353467E-05 2.752962206E-05 7.895833535E-06 1.429066298E-05-2.377247439E-05 9.231988024E-06 3.179088914E-05 5.363987675E-05-2.727134943E-07 3.234987213E-07 7.928103331E-05-3.677101749E-06 6.960559440E-07-9.888606629E-07-4.806009394E-04 1.102416990E-03-1.132880469E-03-8.129195619E-05 1.315904712E-04-5.021115441E-05 -1.519730635E-05 2.596053280E-05 1.577080675E-05 -8.143234826E-02-1.389908197E-03 8.578802832E-02 ATOM 20 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.567393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12257.2 SECONDS ( 204.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11907.7 SECONDS ( 198.5 MIN) CPU UTILIZATION: STEP = 90.91%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62481E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6110 - H 21 Z, SHELL 98, AO 245 0.6079 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5939 - H 21 Y, SHELL 98, AO 244 0.5748 - H 9 Z, SHELL 48, AO 156 0.5748 - H 13 Z, SHELL 66, AO 197 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4429 - H 19 X, SHELL 90, AO 231 0.4425 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 10 X, SHELL 52, AO 160 0.4315 - H 14 X, SHELL 70, AO 201 0.4239 - C 11 Y, SHELL 54, AO 166 0.4232 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 2 Z, SHELL 8, AO 28 0.4068 - C 4 Z, SHELL 20, AO 74 0.4064 - C 11 XZ, SHELL 58, AO 184 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3624 - H 20 Z, SHELL 94, AO 239 0.3613 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3601 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3512 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3190 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3132 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3056 - H 9 S, SHELL 45, AO 151 0.3056 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2594 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2026 - H 20 Y, SHELL 94, AO 238 0.2007 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1486 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1115 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 1 YY, SHELL 6, AO 19 0.1094 - C 5 YY, SHELL 30, AO 111 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9165E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7530E-01 - C 2 S, SHELL 9, AO 29 0.7497E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6299E-01 - C 11 X, SHELL 55, AO 169 0.6199E-01 - C 11 Y, SHELL 55, AO 170 0.3525E-01 - C 11 X, SHELL 56, AO 173 0.3172E-01 - C 11 Y, SHELL 56, AO 174 0.2846E-01 - H 20 S, SHELL 92, AO 235 0.2824E-01 - H 19 S, SHELL 88, AO 229 0.2690E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2166E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1609E-01 - C 5 X, SHELL 28, AO 103 0.1539E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1429E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1289E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1120E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8386E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7700E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7110E-02 - C 3 Z, SHELL 16, AO 59 0.6970E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6548E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3816E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2554E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2050E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1220E-02 - C 2 Y, SHELL 11, AO 39 0.9434E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.6986E-03 - C 5 Z, SHELL 29, AO 109 0.5839E-03 - C 3 Y, SHELL 17, AO 62 0.5376E-03 - C 4 Z, SHELL 23, AO 86 0.5369E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5724E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3529E-04 - C 2 S, SHELL 11, AO 37 0.3529E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332577790 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.67 , TOTAL = 12266.8 SECONDS ( 204.4 MIN) WALL CLOCK TIME: STEP = 9.78 , TOTAL = 11917.5 SECONDS ( 198.6 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308953833 -273.308953833 0.001098644 0.000159522 0.000000000 1.000000000 2 1 0 -273.308955479 -0.000001646 0.000524176 0.000031040 0.000000000 1.000000000 3 2 0 -273.308955631 -0.000000152 0.000118326 0.000011974 0.000000000 1.000000000 4 3 0 -273.308955639 -0.000000008 0.000026971 0.000003193 0.000000000 1.000000000 5 4 0 -273.308955640 -0.000000001 0.000009629 0.000000461 0.000000000 1.000000000 6 5 0 -273.308955640 0.000000000 0.000004591 0.000000210 0.000000000 1.000000000 7 6 0 -273.308955640 0.000000000 0.000000858 0.000000028 0.000000000 1.000000000 8 7 0 -273.308955640 0.000000000 0.000000481 0.000000011 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.71 SECONDS ( 1.96 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089556396 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.82 , TOTAL = 12282.7 SECONDS ( 204.7 MIN) WALL CLOCK TIME: STEP = 15.90 , TOTAL = 11933.4 SECONDS ( 198.9 MIN) CPU UTILIZATION: STEP = 99.47%, TOTAL = 102.93% Smallest alpha-alpha delta epsilon is: 0.49017332 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089556396 E(1)= 0.0 E(2)= -1.0707044957 E(MP2)= -274.3796601353 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.44 , TOTAL = 12309.1 SECONDS ( 205.2 MIN) WALL CLOCK TIME: STEP = 25.56 , TOTAL = 11958.9 SECONDS ( 199.3 MIN) CPU UTILIZATION: STEP = 103.45%, TOTAL = 102.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.42 , TOTAL = 12328.5 SECONDS ( 205.5 MIN) WALL CLOCK TIME: STEP = 17.92 , TOTAL = 11976.8 SECONDS ( 199.6 MIN) CPU UTILIZATION: STEP = 108.37%, TOTAL = 102.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 12328.7 SECONDS ( 205.5 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 11977.0 SECONDS ( 199.6 MIN) CPU UTILIZATION: STEP = 100.93%, TOTAL = 102.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 12349.3 SECONDS ( 205.8 MIN) WALL CLOCK TIME: STEP = 20.23 , TOTAL = 11997.2 SECONDS ( 200.0 MIN) CPU UTILIZATION: STEP = 102.03%, TOTAL = 102.93% $VIB IVIB= 2 IATOM= 20 ICOORD= 1 E= -274.3796601353 -1.305996890E-04 4.015490961E-05-2.727554302E-05 1.207994861E-04 5.198772242E-05 -2.152879900E-05-1.955656085E-04-1.145890862E-04 1.165480083E-05 1.375093576E-04 -3.434637063E-05-3.476264213E-05-1.551253573E-04-5.294997117E-05-3.288744735E-05 1.330553645E-04-4.137772582E-07-5.375718177E-05 7.223810522E-06-1.343648487E-05 -2.080236288E-05 8.795205715E-06-3.008130302E-05 5.157172971E-05-9.380620777E-07 -1.192876133E-05-1.243555873E-05-1.176866171E-05-1.352085644E-05 3.199020217E-05 9.162853702E-04 7.825971681E-04 3.513589895E-04-2.937227780E-06 5.205684870E-06 -3.480196807E-05-8.178518446E-06 1.116369452E-05-1.705428784E-05-1.121546530E-05 1.412969082E-05 2.636524063E-05 8.588253810E-06 1.357006175E-05-2.513690703E-05 9.069364221E-06 3.201571683E-05 5.508504135E-05-5.941572198E-07 1.570079330E-07 7.922715920E-05-3.667172651E-06-8.672788086E-07-8.900611662E-07-5.232844248E-05 -1.063380802E-04-5.104061632E-05-8.672673778E-04-8.484483462E-04-4.478315536E-04 9.885952817E-05 2.759386605E-04 1.729517637E-04 -8.251069428E-02 1.705069514E-03 8.596212947E-02 ATOM 20 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.686804 -5.692367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12349.4 SECONDS ( 205.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11997.3 SECONDS ( 200.0 MIN) CPU UTILIZATION: STEP = 89.84%, TOTAL = 102.93% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62487E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6110 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4817 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4481 - H 20 X, SHELL 94, AO 237 0.4432 - H 19 X, SHELL 90, AO 231 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4236 - C 11 Y, SHELL 54, AO 166 0.4235 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4089 - C 11 XZ, SHELL 58, AO 184 0.4082 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3812 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3655 - H 20 Z, SHELL 94, AO 239 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3601 - H 19 Z, SHELL 90, AO 233 0.3540 - C 11 XY, SHELL 58, AO 183 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3197 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2597 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 1 S, SHELL 1, AO 1 0.2046 - C 5 S, SHELL 25, AO 93 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2036 - H 20 Y, SHELL 94, AO 238 0.2010 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 1 S, SHELL 2, AO 2 0.1325 - C 5 S, SHELL 26, AO 94 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1259 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1115 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9174E-01 - C 11 S, SHELL 55, AO 168 0.8645E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7526E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6325E-01 - C 11 X, SHELL 55, AO 169 0.6214E-01 - C 11 Y, SHELL 55, AO 170 0.3538E-01 - C 11 X, SHELL 56, AO 173 0.3151E-01 - C 11 Y, SHELL 56, AO 174 0.2871E-01 - H 20 S, SHELL 92, AO 235 0.2827E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2004E-01 - H 12 S, SHELL 60, AO 187 0.1931E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1131E-01 - H 20 S, SHELL 93, AO 236 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8389E-02 - H 18 S, SHELL 85, AO 224 0.8040E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7705E-02 - H 10 S, SHELL 51, AO 159 0.7704E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7118E-02 - C 3 Z, SHELL 16, AO 59 0.6968E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6549E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6226E-02 - H 12 S, SHELL 61, AO 188 0.3821E-02 - C 11 S, SHELL 56, AO 172 0.3204E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2557E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 1 Z, SHELL 5, AO 17 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5382E-03 - C 2 Z, SHELL 11, AO 40 0.5378E-03 - C 4 Z, SHELL 23, AO 86 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5726E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 1 S, SHELL 5, AO 14 0.3316E-04 - C 5 S, SHELL 29, AO 106 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332573301 66543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.61 , TOTAL = 12359.0 SECONDS ( 206.0 MIN) WALL CLOCK TIME: STEP = 9.74 , TOTAL = 12007.0 SECONDS ( 200.1 MIN) CPU UTILIZATION: STEP = 98.69%, TOTAL = 102.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308914942 -273.308914942 0.000702675 0.000370011 0.000000000 1.000000000 2 1 0 -273.308918492 -0.000003550 0.000259931 0.000061478 0.000000000 1.000000000 3 2 0 -273.308918810 -0.000000319 0.000172730 0.000032745 0.000000000 1.000000000 4 3 0 -273.308918836 -0.000000025 0.000060324 0.000004850 0.000000000 1.000000000 5 4 0 -273.308918837 -0.000000002 0.000013137 0.000001358 0.000000000 1.000000000 6 5 0 -273.308918837 0.000000000 0.000004852 0.000000356 0.000000000 1.000000000 7 6 0 -273.308918837 0.000000000 0.000000944 0.000000052 0.000000000 1.000000000 8 7 0 -273.308918837 0.000000000 0.000000482 0.000000017 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.27 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.09 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089188374 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.40 , TOTAL = 12374.4 SECONDS ( 206.2 MIN) WALL CLOCK TIME: STEP = 14.49 , TOTAL = 12021.5 SECONDS ( 200.4 MIN) CPU UTILIZATION: STEP = 106.25%, TOTAL = 102.94% Smallest alpha-alpha delta epsilon is: 0.49021320 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089188374 E(1)= 0.0 E(2)= -1.0707336321 E(MP2)= -274.3796524696 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.24 , TOTAL = 12400.6 SECONDS ( 206.7 MIN) WALL CLOCK TIME: STEP = 25.37 , TOTAL = 12046.9 SECONDS ( 200.8 MIN) CPU UTILIZATION: STEP = 103.43%, TOTAL = 102.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 21.48 , TOTAL = 12422.1 SECONDS ( 207.0 MIN) WALL CLOCK TIME: STEP = 18.72 , TOTAL = 12065.6 SECONDS ( 201.1 MIN) CPU UTILIZATION: STEP = 114.76%, TOTAL = 102.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12422.2 SECONDS ( 207.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12065.7 SECONDS ( 201.1 MIN) CPU UTILIZATION: STEP = 98.77%, TOTAL = 102.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.64 , TOTAL = 12442.9 SECONDS ( 207.4 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 12085.9 SECONDS ( 201.4 MIN) CPU UTILIZATION: STEP = 102.22%, TOTAL = 102.95% $VIB IVIB= 2 IATOM= 20 ICOORD= 2 E= -274.3796524696 -1.344887935E-04 3.587242781E-05-2.335827434E-05 1.194605138E-04 4.523191948E-05 -3.936950813E-05-1.694210362E-04-1.244328358E-05 6.041388011E-05 1.245498507E-04 -4.500839864E-05-1.545902286E-05-1.426211162E-04-4.593203004E-05-3.273554505E-05 1.311948160E-04-4.159883857E-06-5.391569453E-05 7.048566721E-06-1.379343988E-05 -2.115575896E-05 8.142856938E-06-3.008094229E-05 5.233311651E-05-1.933992922E-06 -1.347866714E-05-1.075524214E-05-7.272406877E-06-1.647096765E-05 3.138817543E-05 8.555119796E-04 2.245325800E-03 8.910837956E-04-2.975280737E-06 9.749725801E-06 -3.683769840E-05-3.619860311E-06 1.358294248E-05-1.615269730E-05-1.185122317E-05 5.990205725E-06 2.394961836E-05 7.544186737E-06 1.389719879E-05-2.214813345E-05 8.846464288E-06 3.214500940E-05 5.352098043E-05-5.137013226E-07-8.477266649E-08 7.910538223E-05-3.373763543E-06-1.740045190E-06-3.036138166E-07 9.051570699E-05 1.961434883E-04 1.444616291E-04-8.548412722E-04-2.410083104E-03-1.072813300E-03 -1.990249438E-05-4.663180687E-06 8.747908965E-06 -8.020691811E-02 2.198710530E-03 8.829660726E-02 ATOM 20 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.702367 21 H 2.226435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12442.9 SECONDS ( 207.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 12085.9 SECONDS ( 201.4 MIN) CPU UTILIZATION: STEP = 89.89%, TOTAL = 102.95% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62530E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6107 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5934 - H 21 Y, SHELL 98, AO 244 0.5748 - H 13 Z, SHELL 66, AO 197 0.5748 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4543 - C 3 XZ, SHELL 18, AO 68 0.4459 - H 20 X, SHELL 94, AO 237 0.4431 - H 19 X, SHELL 90, AO 231 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4240 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4078 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3603 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3541 - C 11 XY, SHELL 58, AO 183 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3393 - C 3 YZ, SHELL 18, AO 69 0.3193 - H 20 S, SHELL 91, AO 234 0.3187 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2580 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 4 S, SHELL 19, AO 70 0.2045 - C 2 S, SHELL 7, AO 24 0.2041 - C 3 S, SHELL 13, AO 47 0.2032 - H 20 Y, SHELL 94, AO 238 0.2007 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 4 S, SHELL 20, AO 71 0.1323 - C 2 S, SHELL 8, AO 25 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1117 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9170E-01 - C 11 S, SHELL 55, AO 168 0.8645E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7478E-01 - C 11 Z, SHELL 55, AO 171 0.7237E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6314E-01 - C 11 X, SHELL 55, AO 169 0.6211E-01 - C 11 Y, SHELL 55, AO 170 0.3530E-01 - C 11 X, SHELL 56, AO 173 0.3159E-01 - C 11 Y, SHELL 56, AO 174 0.2851E-01 - H 20 S, SHELL 92, AO 235 0.2824E-01 - H 19 S, SHELL 88, AO 229 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2166E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1927E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1534E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1289E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1126E-01 - H 20 S, SHELL 93, AO 236 0.1121E-01 - H 19 S, SHELL 89, AO 230 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7706E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6977E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6229E-02 - H 12 S, SHELL 61, AO 188 0.3820E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3201E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9432E-03 - C 11 Z, SHELL 57, AO 179 0.9200E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5853E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 4 Z, SHELL 23, AO 86 0.5370E-03 - C 2 Z, SHELL 11, AO 40 0.2873E-03 - C 3 Z, SHELL 17, AO 63 0.5719E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3314E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332553950 66540 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.69 , TOTAL = 12452.6 SECONDS ( 207.5 MIN) WALL CLOCK TIME: STEP = 9.80 , TOTAL = 12095.7 SECONDS ( 201.6 MIN) CPU UTILIZATION: STEP = 98.87%, TOTAL = 102.95% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308953751 -273.308953751 0.000866200 0.000212077 0.000000000 1.000000000 2 1 0 -273.308955727 -0.000001976 0.000427974 0.000036806 0.000000000 1.000000000 3 2 0 -273.308955908 -0.000000181 0.000113298 0.000017575 0.000000000 1.000000000 4 3 0 -273.308955922 -0.000000014 0.000042938 0.000003291 0.000000000 1.000000000 5 4 0 -273.308955923 -0.000000001 0.000010140 0.000000744 0.000000000 1.000000000 6 5 0 -273.308955923 0.000000000 0.000004585 0.000000273 0.000000000 1.000000000 7 6 0 -273.308955923 0.000000000 0.000001637 0.000000055 0.000000000 1.000000000 8 7 0 -273.308955923 0.000000000 0.000000388 0.000000014 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.29 SECONDS ( 1.79 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089559231 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.37 , TOTAL = 12466.9 SECONDS ( 207.8 MIN) WALL CLOCK TIME: STEP = 14.74 , TOTAL = 12110.5 SECONDS ( 201.8 MIN) CPU UTILIZATION: STEP = 97.44%, TOTAL = 102.94% Smallest alpha-alpha delta epsilon is: 0.49019155 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089559231 E(1)= 0.0 E(2)= -1.0707030961 E(MP2)= -274.3796590192 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.40 , TOTAL = 12493.3 SECONDS ( 208.2 MIN) WALL CLOCK TIME: STEP = 25.46 , TOTAL = 12135.9 SECONDS ( 202.3 MIN) CPU UTILIZATION: STEP = 103.68%, TOTAL = 102.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.79 , TOTAL = 12514.1 SECONDS ( 208.6 MIN) WALL CLOCK TIME: STEP = 18.48 , TOTAL = 12154.4 SECONDS ( 202.6 MIN) CPU UTILIZATION: STEP = 112.52%, TOTAL = 102.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12514.3 SECONDS ( 208.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12154.6 SECONDS ( 202.6 MIN) CPU UTILIZATION: STEP = 99.04%, TOTAL = 102.96% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.78 , TOTAL = 12535.1 SECONDS ( 208.9 MIN) WALL CLOCK TIME: STEP = 20.30 , TOTAL = 12174.9 SECONDS ( 202.9 MIN) CPU UTILIZATION: STEP = 102.37%, TOTAL = 102.96% $VIB IVIB= 2 IATOM= 20 ICOORD= 3 E= -274.3796590192 -1.331199326E-04 4.707042394E-05-3.379243564E-05 1.217994186E-04 6.424806167E-05 -4.005618981E-05-3.658041804E-05 2.530130523E-04 2.191697607E-04 1.089139034E-04 -6.193654946E-05 3.780979660E-05-1.399061661E-04-2.590264128E-05-1.875336825E-05 1.322787727E-04-8.068291582E-06-5.642983384E-05 7.011081195E-06-1.397792675E-05 -2.186885365E-05 9.013240629E-06-2.937966472E-05 5.120538143E-05-3.881152100E-06 -1.252397790E-05-1.547059559E-05-1.148920767E-05-2.615150481E-05 3.194281994E-05 5.312607229E-04 9.996941705E-04 9.411289988E-04-1.272587850E-06 8.563001177E-06 -5.297817405E-05-3.009561646E-06 1.052771923E-05-1.552237039E-05-1.448548006E-05 1.085973281E-05 2.461439739E-05 6.270091399E-06 1.382544083E-05-1.517096102E-05 8.498981624E-06 3.214653023E-05 5.319048431E-05-2.658695103E-07-8.803611660E-08 7.929015939E-05-3.674267008E-06-2.411545747E-06-1.002991291E-06-7.912864407E-05 -1.320251463E-04-5.684177263E-05-4.830309185E-04-1.102736990E-03-1.126210289E-03 -1.520200728E-05-2.474585761E-05 1.574603492E-05 -8.143122727E-02 1.411199672E-03 8.578689152E-02 ATOM 21 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.216435 -0.000253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12535.1 SECONDS ( 208.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 12174.9 SECONDS ( 202.9 MIN) CPU UTILIZATION: STEP = 90.37%, TOTAL = 102.96% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62499E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6079 - H 12 Y, SHELL 62, AO 190 0.6064 - H 21 Z, SHELL 98, AO 245 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5888 - H 21 Y, SHELL 98, AO 244 0.5747 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4541 - C 3 XZ, SHELL 18, AO 68 0.4425 - H 19 X, SHELL 90, AO 231 0.4424 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4236 - C 11 Y, SHELL 54, AO 166 0.4232 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4058 - C 11 XZ, SHELL 58, AO 184 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3599 - H 20 Z, SHELL 94, AO 239 0.3599 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3516 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 19 S, SHELL 87, AO 228 0.3186 - H 20 S, SHELL 91, AO 234 0.3120 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2577 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2007 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1453 - H 21 X, SHELL 98, AO 243 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1257 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1141 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1008 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9258E-01 - C 3 XX, SHELL 18, AO 64 0.9133E-01 - C 11 S, SHELL 55, AO 168 0.8643E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8367E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7531E-01 - C 4 S, SHELL 21, AO 75 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7471E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6787E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6176E-01 - C 11 X, SHELL 55, AO 169 0.6153E-01 - C 11 Y, SHELL 55, AO 170 0.3510E-01 - C 11 X, SHELL 56, AO 173 0.3152E-01 - C 11 Y, SHELL 56, AO 174 0.2824E-01 - H 19 S, SHELL 88, AO 229 0.2824E-01 - H 20 S, SHELL 92, AO 235 0.2635E-01 - H 21 S, SHELL 96, AO 241 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2331E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1196E-01 - C 4 Z, SHELL 22, AO 82 0.1196E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1124E-01 - H 19 S, SHELL 89, AO 230 0.1124E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8039E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7706E-02 - H 10 S, SHELL 51, AO 159 0.7705E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7113E-02 - C 3 Z, SHELL 16, AO 59 0.6916E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6529E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3799E-02 - C 11 S, SHELL 56, AO 172 0.3203E-02 - C 1 X, SHELL 5, AO 15 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.2904E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 2 X, SHELL 11, AO 38 0.2557E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.2051E-02 - C 2 S, SHELL 10, AO 33 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1515E-02 - C 3 X, SHELL 17, AO 61 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1222E-02 - C 4 Y, SHELL 23, AO 85 0.1222E-02 - C 2 Y, SHELL 11, AO 39 0.9446E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6989E-03 - C 5 Z, SHELL 29, AO 109 0.6988E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 4 Z, SHELL 23, AO 86 0.5377E-03 - C 2 Z, SHELL 11, AO 40 0.2877E-03 - C 3 Z, SHELL 17, AO 63 0.5730E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3352E-04 - C 3 S, SHELL 17, AO 60 0.3316E-04 - C 5 S, SHELL 29, AO 106 0.3316E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332593297 66546 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.63 , TOTAL = 12544.7 SECONDS ( 209.1 MIN) WALL CLOCK TIME: STEP = 9.77 , TOTAL = 12184.7 SECONDS ( 203.1 MIN) CPU UTILIZATION: STEP = 98.47%, TOTAL = 102.95% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.309018821 -273.309018821 0.001460366 0.000610857 0.000000000 1.000000000 2 1 0 -273.309023635 -0.000004814 0.001105746 0.000071531 0.000000000 1.000000000 3 2 0 -273.309024065 -0.000000430 0.000312849 0.000055956 0.000000000 1.000000000 4 3 0 -273.309024101 -0.000000036 0.000220503 0.000007628 0.000000000 1.000000000 5 4 0 -273.309024103 -0.000000002 0.000028547 0.000002275 0.000000000 1.000000000 6 5 0 -273.309024103 0.000000000 0.000012818 0.000000543 0.000000000 1.000000000 7 6 0 -273.309024103 0.000000000 0.000003636 0.000000077 0.000000000 1.000000000 8 7 0 -273.309024103 0.000000000 0.000001316 0.000000025 0.000000000 1.000000000 9 8 0 -273.309024103 0.000000000 0.000000190 0.000000007 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 16.86 SECONDS ( 1.87 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -273.3090241034 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 16.94 , TOTAL = 12561.7 SECONDS ( 209.4 MIN) WALL CLOCK TIME: STEP = 17.09 , TOTAL = 12201.8 SECONDS ( 203.4 MIN) CPU UTILIZATION: STEP = 99.15%, TOTAL = 102.95% Smallest alpha-alpha delta epsilon is: 0.49017922 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3090241034 E(1)= 0.0 E(2)= -1.0706232520 E(MP2)= -274.3796473555 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.24 , TOTAL = 12587.9 SECONDS ( 209.8 MIN) WALL CLOCK TIME: STEP = 25.42 , TOTAL = 12227.2 SECONDS ( 203.8 MIN) CPU UTILIZATION: STEP = 103.21%, TOTAL = 102.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 19.94 , TOTAL = 12607.8 SECONDS ( 210.1 MIN) WALL CLOCK TIME: STEP = 18.17 , TOTAL = 12245.4 SECONDS ( 204.1 MIN) CPU UTILIZATION: STEP = 109.69%, TOTAL = 102.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12608.0 SECONDS ( 210.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12245.5 SECONDS ( 204.1 MIN) CPU UTILIZATION: STEP = 98.93%, TOTAL = 102.96% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.56 , TOTAL = 12628.5 SECONDS ( 210.5 MIN) WALL CLOCK TIME: STEP = 20.25 , TOTAL = 12265.8 SECONDS ( 204.4 MIN) CPU UTILIZATION: STEP = 101.54%, TOTAL = 102.96% $VIB IVIB= 2 IATOM= 21 ICOORD= 1 E= -274.3796473555 -1.395032166E-04 4.726333815E-05-3.062309267E-05 1.136974009E-04 5.006005920E-05 -1.286129230E-05-5.266302955E-05-1.860640907E-05 6.252886290E-05 1.256151462E-04 -4.232275816E-05-1.441066942E-05-1.504883078E-04-4.336213978E-05-2.733240884E-05 1.349543087E-04-8.644160949E-06-5.384385468E-05 7.134773076E-06-1.335765498E-05 -2.264314873E-05 7.967685285E-06-3.043094858E-05 5.444658808E-05-6.421924568E-06 -6.921358661E-06-1.784245738E-05-9.097439665E-06-1.314620778E-05 2.836401896E-05 3.266941712E-03 4.876254313E-06-2.571594410E-04-9.339196872E-06 9.660612065E-06 -6.406868804E-05-7.755601477E-06 7.687828178E-06-1.957020322E-05-1.174739286E-05 1.109713662E-05 2.542738419E-05 7.949281321E-06 1.378906747E-05-2.431513078E-05 8.593788653E-06 3.244854509E-05 5.606376555E-05-6.668104296E-07 8.581329019E-08 7.899688064E-05-3.802371782E-06-7.821758019E-07-1.041823576E-06 8.733615069E-05 1.627868176E-05 7.288639387E-07 8.527156031E-05-1.670601437E-05 7.384165280E-06 -3.453976515E-03 1.032493415E-06 2.317716792E-04 -7.802946795E-02 9.047538235E-06 8.366947450E-02 ATOM 21 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.010253 -4.877930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12628.6 SECONDS ( 210.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 12265.8 SECONDS ( 204.4 MIN) CPU UTILIZATION: STEP = 90.16%, TOTAL = 102.96% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62498E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6108 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5930 - H 21 Y, SHELL 98, AO 244 0.5749 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5663 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4542 - C 3 XZ, SHELL 18, AO 68 0.4438 - H 19 X, SHELL 90, AO 231 0.4422 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4144 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4080 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4069 - C 11 XZ, SHELL 58, AO 184 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3602 - H 19 Z, SHELL 90, AO 233 0.3599 - H 20 Z, SHELL 94, AO 239 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3520 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3186 - H 20 S, SHELL 91, AO 234 0.3186 - H 19 S, SHELL 87, AO 228 0.3133 - H 21 S, SHELL 95, AO 240 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 14 S, SHELL 67, AO 198 0.3099 - H 10 S, SHELL 49, AO 157 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 16 S, SHELL 75, AO 210 0.3065 - H 8 S, SHELL 41, AO 145 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2928 - C 2 YZ, SHELL 12, AO 46 0.2578 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 19 Y, SHELL 90, AO 232 0.2008 - H 20 Y, SHELL 94, AO 238 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 15 Y, SHELL 74, AO 208 0.1924 - H 7 Y, SHELL 40, AO 143 0.1532 - H 18 Z, SHELL 86, AO 227 0.1485 - H 21 X, SHELL 98, AO 243 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 9 X, SHELL 48, AO 154 0.1477 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1112 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1020 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9834E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9386E-01 - C 3 Y, SHELL 15, AO 54 0.9259E-01 - C 3 XX, SHELL 18, AO 64 0.9156E-01 - C 11 S, SHELL 55, AO 168 0.8644E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8367E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7610E-01 - C 1 S, SHELL 3, AO 6 0.7531E-01 - C 2 S, SHELL 9, AO 29 0.7530E-01 - C 4 S, SHELL 21, AO 75 0.7479E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6788E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6304E-01 - C 11 X, SHELL 55, AO 169 0.6159E-01 - C 11 Y, SHELL 55, AO 170 0.3533E-01 - C 11 X, SHELL 56, AO 173 0.3150E-01 - C 11 Y, SHELL 56, AO 174 0.2828E-01 - H 19 S, SHELL 88, AO 229 0.2822E-01 - H 20 S, SHELL 92, AO 235 0.2688E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2331E-01 - H 7 S, SHELL 38, AO 140 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1929E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1429E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1355E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1291E-01 - C 11 X, SHELL 57, AO 177 0.1198E-01 - C 4 Z, SHELL 22, AO 82 0.1195E-01 - C 2 Z, SHELL 10, AO 36 0.1182E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1123E-01 - H 19 S, SHELL 89, AO 230 0.1120E-01 - H 20 S, SHELL 93, AO 236 0.1113E-01 - C 3 X, SHELL 16, AO 57 0.1107E-01 - C 2 Y, SHELL 10, AO 35 0.1107E-01 - C 4 Y, SHELL 22, AO 81 0.8388E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7707E-02 - H 14 S, SHELL 69, AO 200 0.7703E-02 - H 10 S, SHELL 51, AO 159 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7114E-02 - C 3 Z, SHELL 16, AO 59 0.6974E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6227E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 5 X, SHELL 29, AO 107 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2558E-02 - C 4 X, SHELL 23, AO 84 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2121E-02 - C 5 S, SHELL 28, AO 102 0.2119E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.2051E-02 - C 4 S, SHELL 22, AO 79 0.1823E-02 - C 3 S, SHELL 16, AO 56 0.1573E-02 - C 6 Z, SHELL 35, AO 132 0.1516E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 1 Y, SHELL 5, AO 16 0.1249E-02 - C 5 Y, SHELL 29, AO 108 0.1225E-02 - C 2 Y, SHELL 11, AO 39 0.1219E-02 - C 4 Y, SHELL 23, AO 85 0.9437E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6990E-03 - C 5 Z, SHELL 29, AO 109 0.6986E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5378E-03 - C 2 Z, SHELL 11, AO 40 0.5374E-03 - C 4 Z, SHELL 23, AO 86 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5725E-04 - C 11 S, SHELL 57, AO 176 0.4431E-04 - C 6 S, SHELL 35, AO 129 0.3530E-04 - C 2 S, SHELL 11, AO 37 0.3530E-04 - C 4 S, SHELL 23, AO 83 0.3353E-04 - C 3 S, SHELL 17, AO 60 0.3317E-04 - C 5 S, SHELL 29, AO 106 0.3314E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332704805 66570 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.72 , TOTAL = 12638.3 SECONDS ( 210.6 MIN) WALL CLOCK TIME: STEP = 9.77 , TOTAL = 12275.6 SECONDS ( 204.6 MIN) CPU UTILIZATION: STEP = 99.49%, TOTAL = 102.95% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308977996 -273.308977996 0.013733991 0.000217762 0.000000000 1.000000000 2 1 0 -273.308979221 -0.000001225 0.003001447 0.000058097 0.000000000 1.000000000 3 2 0 -273.308979336 -0.000000115 0.000497613 0.000010613 0.000000000 1.000000000 4 3 0 -273.308979339 -0.000000003 0.000222375 0.000002704 0.000000000 1.000000000 5 4 0 -273.308979339 0.000000000 0.000007999 0.000000370 0.000000000 1.000000000 6 5 0 -273.308979339 0.000000000 0.000009661 0.000000133 0.000000000 1.000000000 7 6 0 -273.308979339 0.000000000 0.000001852 0.000000020 0.000000000 1.000000000 8 7 0 -273.308979339 0.000000000 0.000000186 0.000000006 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 15.24 SECONDS ( 1.91 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.05 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089793389 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 15.30 , TOTAL = 12653.6 SECONDS ( 210.9 MIN) WALL CLOCK TIME: STEP = 15.79 , TOTAL = 12291.3 SECONDS ( 204.9 MIN) CPU UTILIZATION: STEP = 96.91%, TOTAL = 102.95% Smallest alpha-alpha delta epsilon is: 0.49019725 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089793389 E(1)= 0.0 E(2)= -1.0706827237 E(MP2)= -274.3796620626 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.04 , TOTAL = 12679.6 SECONDS ( 211.3 MIN) WALL CLOCK TIME: STEP = 26.54 , TOTAL = 12317.9 SECONDS ( 205.3 MIN) CPU UTILIZATION: STEP = 98.09%, TOTAL = 102.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.19 , TOTAL = 12699.8 SECONDS ( 211.7 MIN) WALL CLOCK TIME: STEP = 17.57 , TOTAL = 12335.5 SECONDS ( 205.6 MIN) CPU UTILIZATION: STEP = 114.89%, TOTAL = 102.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12699.9 SECONDS ( 211.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12335.6 SECONDS ( 205.6 MIN) CPU UTILIZATION: STEP = 99.09%, TOTAL = 102.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.62 , TOTAL = 12720.6 SECONDS ( 212.0 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 12355.8 SECONDS ( 205.9 MIN) CPU UTILIZATION: STEP = 102.19%, TOTAL = 102.95% $VIB IVIB= 2 IATOM= 21 ICOORD= 2 E= -274.3796620626 -1.296864997E-04 4.620142211E-05-3.246720089E-05 1.284070352E-04 5.309252458E-05 -1.997787857E-05-1.689295485E-04-1.014985406E-05 7.235201995E-05 1.251158990E-04 -4.362297955E-05-1.990385644E-05-1.461081134E-04-4.588986894E-05-3.216482088E-05 1.310320881E-04-6.274399731E-06-5.527881072E-05 7.299267211E-06-1.354085122E-05 -2.125794979E-05 7.596157316E-06-2.991134542E-05 5.209734857E-05-3.091101214E-06 -1.554615821E-05-1.462162816E-05-8.797911267E-06-1.279714267E-05 3.026533839E-05 8.626189077E-05 4.887303675E-04-9.319147104E-05 3.985966091E-07 4.294671252E-06 -4.025113199E-05-1.805415795E-06 1.208677537E-05-1.225120371E-05-1.328703852E-05 1.100354306E-05 2.532944029E-05 7.801703722E-06 1.412357266E-05-2.305704914E-05 1.005965814E-05 3.257752372E-05 5.312114331E-05-5.763082212E-07 4.450754561E-08 7.925891302E-05-3.655012152E-06-6.243035329E-07-7.946838203E-07-2.906932246E-04 -7.075589205E-06 3.938267030E-05 2.593970539E-04-5.128077315E-06-5.315180377E-06 3.260823413E-06-4.715943369E-04 1.872598965E-05 -8.168202732E-02-1.668811927E-03 8.502430345E-02 ATOM 21 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C -0.406532 -2.381836 2.224031 2 C 0.329695 -2.371994 -0.574378 3 C -0.620181 0.000004 -1.935631 4 C 0.329835 2.372001 -0.574361 5 C -0.406642 2.381804 2.223999 6 C 0.552292 -0.000005 3.557102 7 H 0.337461 -4.077746 3.153239 8 H -2.475752 -2.464510 2.383400 9 H 2.402289 -2.442620 -0.737989 10 H -0.405894 -4.065380 -1.519853 11 C 0.160982 0.000019 -4.714607 12 H -2.699692 0.000311 -1.835692 13 H 2.402429 2.442576 -0.737888 14 H -0.405738 4.065327 -1.519959 15 H 0.337254 4.077731 3.153255 16 H -2.475870 2.464406 2.383264 17 H 2.629310 0.000091 3.540724 18 H -0.036341 -0.000015 5.543644 19 H -0.557006 1.676994 -5.692383 20 H -0.557393 -1.676804 -5.692367 21 H 2.226435 -0.000253 -4.887930 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 12720.6 SECONDS ( 212.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 12355.8 SECONDS ( 205.9 MIN) CPU UTILIZATION: STEP = 91.03%, TOTAL = 102.95% * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 6 EIGENVALUES BELOW 1.6E-04. THE SMALLEST OF THESE IS 1.62499E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6319 - H 17 Y, SHELL 82, AO 220 0.6172 - H 18 Y, SHELL 86, AO 226 0.6101 - H 21 Z, SHELL 98, AO 245 0.6078 - H 12 Y, SHELL 62, AO 190 0.5945 - H 16 Z, SHELL 78, AO 215 0.5945 - H 8 Z, SHELL 44, AO 150 0.5927 - H 21 Y, SHELL 98, AO 244 0.5747 - H 13 Z, SHELL 66, AO 197 0.5747 - H 9 Z, SHELL 48, AO 156 0.5664 - H 13 Y, SHELL 66, AO 196 0.5664 - H 9 Y, SHELL 48, AO 155 0.5632 - H 16 Y, SHELL 78, AO 214 0.5632 - H 8 Y, SHELL 44, AO 149 0.5495 - H 17 Z, SHELL 82, AO 221 0.5352 - H 12 Z, SHELL 62, AO 191 0.4816 - H 18 X, SHELL 86, AO 225 0.4544 - C 3 XZ, SHELL 18, AO 68 0.4427 - H 19 X, SHELL 90, AO 231 0.4426 - H 20 X, SHELL 94, AO 237 0.4390 - C 3 XY, SHELL 18, AO 67 0.4349 - C 1 XZ, SHELL 6, AO 22 0.4349 - C 5 XZ, SHELL 30, AO 114 0.4330 - C 2 XZ, SHELL 12, AO 45 0.4330 - C 4 XZ, SHELL 24, AO 91 0.4328 - C 6 XY, SHELL 36, AO 136 0.4321 - H 15 X, SHELL 74, AO 207 0.4321 - H 7 X, SHELL 40, AO 142 0.4315 - H 14 X, SHELL 70, AO 201 0.4315 - H 10 X, SHELL 52, AO 160 0.4237 - C 11 Y, SHELL 54, AO 166 0.4234 - C 11 X, SHELL 54, AO 165 0.4196 - C 2 X, SHELL 8, AO 26 0.4196 - C 4 X, SHELL 20, AO 72 0.4194 - C 1 X, SHELL 2, AO 3 0.4194 - C 5 X, SHELL 26, AO 95 0.4186 - C 6 X, SHELL 32, AO 118 0.4145 - C 3 X, SHELL 14, AO 49 0.4123 - C 6 Z, SHELL 32, AO 120 0.4111 - C 5 Y, SHELL 26, AO 96 0.4111 - C 1 Y, SHELL 2, AO 4 0.4109 - C 4 Y, SHELL 20, AO 73 0.4109 - C 2 Y, SHELL 8, AO 27 0.4100 - C 6 XZ, SHELL 36, AO 137 0.4092 - C 5 Z, SHELL 26, AO 97 0.4092 - C 1 Z, SHELL 2, AO 5 0.4090 - C 6 Y, SHELL 32, AO 119 0.4079 - C 11 Z, SHELL 54, AO 167 0.4072 - C 3 Y, SHELL 14, AO 50 0.4068 - C 4 Z, SHELL 20, AO 74 0.4068 - C 2 Z, SHELL 8, AO 28 0.4059 - C 11 XZ, SHELL 58, AO 184 0.4009 - C 3 Z, SHELL 14, AO 51 0.3813 - C 4 XY, SHELL 24, AO 90 0.3813 - C 2 XY, SHELL 12, AO 44 0.3754 - C 5 XY, SHELL 30, AO 113 0.3754 - C 1 XY, SHELL 6, AO 21 0.3703 - H 7 Z, SHELL 40, AO 144 0.3703 - H 15 Z, SHELL 74, AO 209 0.3612 - H 10 Z, SHELL 52, AO 162 0.3612 - H 14 Z, SHELL 70, AO 203 0.3600 - H 20 Z, SHELL 94, AO 239 0.3600 - H 19 Z, SHELL 90, AO 233 0.3532 - C 6 YZ, SHELL 36, AO 138 0.3521 - C 11 XY, SHELL 58, AO 183 0.3392 - C 3 YZ, SHELL 18, AO 69 0.3187 - H 19 S, SHELL 87, AO 228 0.3187 - H 20 S, SHELL 91, AO 234 0.3134 - H 21 S, SHELL 95, AO 240 0.3115 - H 7 S, SHELL 37, AO 139 0.3115 - H 15 S, SHELL 71, AO 204 0.3115 - H 18 S, SHELL 83, AO 222 0.3099 - H 10 S, SHELL 49, AO 157 0.3099 - H 14 S, SHELL 67, AO 198 0.3075 - H 17 S, SHELL 79, AO 216 0.3065 - H 8 S, SHELL 41, AO 145 0.3065 - H 16 S, SHELL 75, AO 210 0.3055 - H 9 S, SHELL 45, AO 151 0.3055 - H 13 S, SHELL 63, AO 192 0.3030 - H 12 S, SHELL 59, AO 186 0.2977 - C 5 YZ, SHELL 30, AO 115 0.2977 - C 1 YZ, SHELL 6, AO 23 0.2929 - C 4 YZ, SHELL 24, AO 92 0.2929 - C 2 YZ, SHELL 12, AO 46 0.2576 - C 11 YZ, SHELL 58, AO 185 0.2052 - C 11 S, SHELL 53, AO 163 0.2046 - C 6 S, SHELL 31, AO 116 0.2046 - C 5 S, SHELL 25, AO 93 0.2046 - C 1 S, SHELL 1, AO 1 0.2045 - C 2 S, SHELL 7, AO 24 0.2045 - C 4 S, SHELL 19, AO 70 0.2041 - C 3 S, SHELL 13, AO 47 0.2008 - H 20 Y, SHELL 94, AO 238 0.2008 - H 19 Y, SHELL 90, AO 232 0.1929 - H 14 Y, SHELL 70, AO 202 0.1929 - H 10 Y, SHELL 52, AO 161 0.1924 - H 7 Y, SHELL 40, AO 143 0.1924 - H 15 Y, SHELL 74, AO 208 0.1532 - H 18 Z, SHELL 86, AO 227 0.1488 - H 21 X, SHELL 98, AO 243 0.1478 - H 9 X, SHELL 48, AO 154 0.1478 - H 13 X, SHELL 66, AO 195 0.1478 - H 8 X, SHELL 44, AO 148 0.1477 - H 16 X, SHELL 78, AO 213 0.1464 - H 17 X, SHELL 82, AO 219 0.1458 - H 12 X, SHELL 62, AO 189 0.1340 - C 11 S, SHELL 54, AO 164 0.1326 - C 6 S, SHELL 32, AO 117 0.1325 - C 5 S, SHELL 26, AO 94 0.1325 - C 1 S, SHELL 2, AO 2 0.1323 - C 2 S, SHELL 8, AO 25 0.1323 - C 4 S, SHELL 20, AO 71 0.1313 - C 3 S, SHELL 14, AO 48 0.1258 - C 11 ZZ, SHELL 58, AO 182 0.1200 - C 6 YY, SHELL 36, AO 134 0.1194 - C 5 ZZ, SHELL 30, AO 112 0.1194 - C 1 ZZ, SHELL 6, AO 20 0.1176 - C 3 YY, SHELL 18, AO 65 0.1174 - C 4 ZZ, SHELL 24, AO 89 0.1174 - C 2 ZZ, SHELL 12, AO 43 0.1142 - C 3 ZZ, SHELL 18, AO 66 0.1113 - C 11 YY, SHELL 58, AO 181 0.1103 - C 4 YY, SHELL 24, AO 88 0.1103 - C 2 YY, SHELL 12, AO 42 0.1094 - C 5 YY, SHELL 30, AO 111 0.1094 - C 1 YY, SHELL 6, AO 19 0.1022 - C 11 XX, SHELL 58, AO 180 0.9884E-01 - C 1 XX, SHELL 6, AO 18 0.9884E-01 - C 5 XX, SHELL 30, AO 110 0.9842E-01 - C 6 ZZ, SHELL 36, AO 135 0.9835E-01 - C 2 XX, SHELL 12, AO 41 0.9835E-01 - C 4 XX, SHELL 24, AO 87 0.9785E-01 - C 6 XX, SHELL 36, AO 133 0.9422E-01 - C 6 Y, SHELL 33, AO 123 0.9385E-01 - C 3 Y, SHELL 15, AO 54 0.9261E-01 - C 3 XX, SHELL 18, AO 64 0.9161E-01 - C 11 S, SHELL 55, AO 168 0.8645E-01 - C 3 Z, SHELL 15, AO 55 0.8562E-01 - C 5 Z, SHELL 27, AO 101 0.8562E-01 - C 1 Z, SHELL 3, AO 9 0.8366E-01 - C 4 Z, SHELL 21, AO 78 0.8366E-01 - C 2 Z, SHELL 9, AO 32 0.7692E-01 - C 6 S, SHELL 33, AO 121 0.7611E-01 - C 1 S, SHELL 3, AO 6 0.7611E-01 - C 5 S, SHELL 27, AO 98 0.7532E-01 - C 4 S, SHELL 21, AO 75 0.7532E-01 - C 2 S, SHELL 9, AO 29 0.7474E-01 - C 11 Z, SHELL 55, AO 171 0.7238E-01 - C 3 S, SHELL 15, AO 52 0.7207E-01 - C 4 Y, SHELL 21, AO 77 0.7207E-01 - C 2 Y, SHELL 9, AO 31 0.7197E-01 - C 5 Y, SHELL 27, AO 100 0.7197E-01 - C 1 Y, SHELL 3, AO 8 0.6789E-01 - C 3 X, SHELL 15, AO 53 0.6645E-01 - C 6 Z, SHELL 33, AO 124 0.6594E-01 - C 2 X, SHELL 9, AO 30 0.6594E-01 - C 4 X, SHELL 21, AO 76 0.6593E-01 - C 6 X, SHELL 33, AO 122 0.6535E-01 - C 1 X, SHELL 3, AO 7 0.6535E-01 - C 5 X, SHELL 27, AO 99 0.6319E-01 - C 11 X, SHELL 55, AO 169 0.6157E-01 - C 11 Y, SHELL 55, AO 170 0.3523E-01 - C 11 X, SHELL 56, AO 173 0.3148E-01 - C 11 Y, SHELL 56, AO 174 0.2824E-01 - H 19 S, SHELL 88, AO 229 0.2824E-01 - H 20 S, SHELL 92, AO 235 0.2691E-01 - H 21 S, SHELL 96, AO 241 0.2332E-01 - H 7 S, SHELL 38, AO 140 0.2332E-01 - H 15 S, SHELL 72, AO 205 0.2325E-01 - H 18 S, SHELL 84, AO 223 0.2289E-01 - H 10 S, SHELL 50, AO 158 0.2289E-01 - H 14 S, SHELL 68, AO 199 0.2205E-01 - H 17 S, SHELL 80, AO 217 0.2172E-01 - H 8 S, SHELL 42, AO 146 0.2172E-01 - H 16 S, SHELL 76, AO 211 0.2165E-01 - H 13 S, SHELL 64, AO 193 0.2165E-01 - H 9 S, SHELL 46, AO 152 0.2003E-01 - H 12 S, SHELL 60, AO 187 0.1928E-01 - C 11 Z, SHELL 56, AO 175 0.1643E-01 - C 6 X, SHELL 34, AO 126 0.1610E-01 - C 1 X, SHELL 4, AO 11 0.1610E-01 - C 5 X, SHELL 28, AO 103 0.1537E-01 - C 11 Y, SHELL 57, AO 178 0.1525E-01 - C 6 Y, SHELL 34, AO 127 0.1428E-01 - C 2 X, SHELL 10, AO 34 0.1428E-01 - C 4 X, SHELL 22, AO 80 0.1354E-01 - C 5 Z, SHELL 28, AO 105 0.1354E-01 - C 1 Z, SHELL 4, AO 13 0.1294E-01 - C 5 Y, SHELL 28, AO 104 0.1294E-01 - C 1 Y, SHELL 4, AO 12 0.1292E-01 - C 11 X, SHELL 57, AO 177 0.1197E-01 - C 4 Z, SHELL 22, AO 82 0.1197E-01 - C 2 Z, SHELL 10, AO 36 0.1183E-01 - C 6 Z, SHELL 34, AO 128 0.1143E-01 - C 3 Y, SHELL 16, AO 58 0.1122E-01 - H 19 S, SHELL 89, AO 230 0.1122E-01 - H 20 S, SHELL 93, AO 236 0.1112E-01 - C 3 X, SHELL 16, AO 57 0.1108E-01 - C 4 Y, SHELL 22, AO 81 0.1108E-01 - C 2 Y, SHELL 10, AO 35 0.8387E-02 - H 18 S, SHELL 85, AO 224 0.8038E-02 - H 7 S, SHELL 39, AO 141 0.8038E-02 - H 15 S, SHELL 73, AO 206 0.7708E-02 - H 10 S, SHELL 51, AO 159 0.7707E-02 - H 14 S, SHELL 69, AO 200 0.7630E-02 - H 17 S, SHELL 81, AO 218 0.7115E-02 - C 3 Z, SHELL 16, AO 59 0.6984E-02 - H 21 S, SHELL 97, AO 242 0.6550E-02 - H 9 S, SHELL 47, AO 153 0.6550E-02 - H 13 S, SHELL 65, AO 194 0.6528E-02 - H 8 S, SHELL 43, AO 147 0.6528E-02 - H 16 S, SHELL 77, AO 212 0.6235E-02 - H 12 S, SHELL 61, AO 188 0.3812E-02 - C 11 S, SHELL 56, AO 172 0.3202E-02 - C 1 X, SHELL 5, AO 15 0.3201E-02 - C 5 X, SHELL 29, AO 107 0.2905E-02 - C 6 X, SHELL 35, AO 130 0.2556E-02 - C 2 X, SHELL 11, AO 38 0.2555E-02 - C 4 X, SHELL 23, AO 84 0.2211E-02 - C 6 S, SHELL 34, AO 125 0.2120E-02 - C 5 S, SHELL 28, AO 102 0.2120E-02 - C 1 S, SHELL 4, AO 10 0.2052E-02 - C 4 S, SHELL 22, AO 79 0.2052E-02 - C 2 S, SHELL 10, AO 33 0.1824E-02 - C 3 S, SHELL 16, AO 56 0.1572E-02 - C 6 Z, SHELL 35, AO 132 0.1522E-02 - C 3 X, SHELL 17, AO 61 0.1250E-02 - C 5 Y, SHELL 29, AO 108 0.1249E-02 - C 1 Y, SHELL 5, AO 16 0.1223E-02 - C 4 Y, SHELL 23, AO 85 0.1223E-02 - C 2 Y, SHELL 11, AO 39 0.9418E-03 - C 11 Z, SHELL 57, AO 179 0.9201E-03 - C 6 Y, SHELL 35, AO 131 0.6982E-03 - C 5 Z, SHELL 29, AO 109 0.6981E-03 - C 1 Z, SHELL 5, AO 17 0.5849E-03 - C 3 Y, SHELL 17, AO 62 0.5369E-03 - C 4 Z, SHELL 23, AO 86 0.5368E-03 - C 2 Z, SHELL 11, AO 40 0.2876E-03 - C 3 Z, SHELL 17, AO 63 0.5713E-04 - C 11 S, SHELL 57, AO 176 0.4432E-04 - C 6 S, SHELL 35, AO 129 0.3531E-04 - C 4 S, SHELL 23, AO 83 0.3531E-04 - C 2 S, SHELL 11, AO 37 0.3359E-04 - C 3 S, SHELL 17, AO 60 0.3314E-04 - C 5 S, SHELL 29, AO 106 0.3314E-04 - C 1 S, SHELL 5, AO 14 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 332551404 66538 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 9.70 , TOTAL = 12730.3 SECONDS ( 212.2 MIN) WALL CLOCK TIME: STEP = 9.81 , TOTAL = 12365.6 SECONDS ( 206.1 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 102.95% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -273.308987581 -273.308987581 0.002447577 0.000162220 0.000000000 1.000000000 2 1 0 -273.308988766 -0.000001185 0.000851322 0.000045144 0.000000000 1.000000000 3 2 0 -273.308988878 -0.000000112 0.000086779 0.000009297 0.000000000 1.000000000 4 3 0 -273.308988882 -0.000000004 0.000053556 0.000002674 0.000000000 1.000000000 5 4 0 -273.308988883 -0.000000001 0.000022117 0.000000454 0.000000000 1.000000000 6 5 0 -273.308988883 0.000000000 0.000007225 0.000000118 0.000000000 1.000000000 7 6 0 -273.308988883 0.000000000 0.000001210 0.000000032 0.000000000 1.000000000 8 7 0 -273.308988883 0.000000000 0.000000239 0.000000009 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 14.09 SECONDS ( 1.76 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -273.3089888829 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 14.18 , TOTAL = 12744.5 SECONDS ( 212.4 MIN) WALL CLOCK TIME: STEP = 14.77 , TOTAL = 12380.4 SECONDS ( 206.3 MIN) CPU UTILIZATION: STEP = 96.01%, TOTAL = 102.94% Smallest alpha-alpha delta epsilon is: 0.49019757 ------------------------------------ ------------------------------------ ADVANCED RHF-MP2 PROPERTIES/GRADIENT PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ ------------------------------------ RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -273.3089888829 E(1)= 0.0 E(2)= -1.0706731799 E(MP2)= -274.3796620628 ..... DONE WITH MP2 ENERGY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 26.24 , TOTAL = 12770.7 SECONDS ( 212.8 MIN) WALL CLOCK TIME: STEP = 25.65 , TOTAL = 12406.1 SECONDS ( 206.8 MIN) CPU UTILIZATION: STEP = 102.29%, TOTAL = 102.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.28 , TOTAL = 12791.0 SECONDS ( 213.2 MIN) WALL CLOCK TIME: STEP = 18.77 , TOTAL = 12424.8 SECONDS ( 207.1 MIN) CPU UTILIZATION: STEP = 108.04%, TOTAL = 102.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12791.1 SECONDS ( 213.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12425.0 SECONDS ( 207.1 MIN) CPU UTILIZATION: STEP = 96.99%, TOTAL = 102.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 20.59 , TOTAL = 12811.7 SECONDS ( 213.5 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 12445.2 SECONDS ( 207.4 MIN) CPU UTILIZATION: STEP = 102.02%, TOTAL = 102.95% $VIB IVIB= 2 IATOM= 21 ICOORD= 3 E= -274.3796620628 -1.293279283E-04 4.503719719E-05-2.992588950E-05 1.078928275E-04 6.849235908E-05 -4.456280092E-05-5.111513389E-04-2.084135291E-05 1.116650686E-04 1.207916379E-04 -5.589467610E-05-3.833515843E-05-1.453391926E-04-4.383037397E-05-2.533568676E-05 1.321746315E-04-6.933616725E-06-5.392869188E-05 8.172352051E-06-1.357032955E-05 -2.142844933E-05 1.063723985E-05-3.029618473E-05 5.045162199E-05 6.528889976E-06 -1.601201202E-05-1.154907543E-05-8.419303069E-06-1.436525038E-05 2.974081103E-05 -7.079144571E-05 5.062817113E-06 3.799838584E-04-1.803875807E-05 9.545913866E-06 2.299042519E-05 4.636284735E-06 1.656947876E-05-1.318613482E-05-1.129021396E-05 1.155967264E-05 2.626450162E-05 9.082585359E-06 1.395862794E-05-2.322051087E-05 1.151438824E-05 3.217969143E-05 5.198391431E-05-1.640816179E-07 4.371831862E-08 7.970498693E-05-3.594890362E-06-8.608742908E-07-1.005264303E-06 1.393397202E-04 9.249516491E-06 9.753968212E-06 1.371826736E-04-9.726856174E-06 1.648233656E-05 2.101639220E-04 6.325348841E-07-5.165438326E-04 -8.058835968E-02 1.036588330E-05 8.419441177E-02 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 1: I = 3 J = 2 REL. ASYM = 2.8857411077D-03 ABS. ASYM = 5.7156897902D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 2: I = 43 J = 3 REL. ASYM = 7.6328686776D-02 ABS. ASYM = 5.5783873670D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 3: I = 36 J = 15 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 4.9172155236D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 4: I = 31 J = 9 REL. ASYM = 2.7162554792D-03 ABS. ASYM = 3.9835628769D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 5: I = 43 J = 9 REL. ASYM = 5.5766629309D-02 ABS. ASYM = 3.6011322834D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 6: I = 43 J = 2 REL. ASYM = 4.5666144260D-02 ABS. ASYM = 3.2652181023D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 7: I = 40 J = 6 REL. ASYM = 4.7274085310D-02 ABS. ASYM = 2.9622342035D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 8: I = 63 J = 9 REL. ASYM = 1.6813787207D-02 ABS. ASYM = 2.7936357950D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 9: I = 59 J = 2 REL. ASYM = 1.4639420611D-01 ABS. ASYM = 2.6156854887D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 10: I = 54 J = 12 REL. ASYM = 1.7223926165D-01 ABS. ASYM = 2.4570334759D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 11: I = 59 J = 6 REL. ASYM = 6.1893157832D-02 ABS. ASYM = 2.4313265916D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 12: I = 48 J = 3 REL. ASYM = 1.5740884542D-01 ABS. ASYM = 2.2543511404D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 13: I = 51 J = 15 REL. ASYM = 5.7344879513D-02 ABS. ASYM = 2.1845202326D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 14: I = 54 J = 17 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 2.1075615140D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 15: I = 54 J = 2 REL. ASYM = 3.7116226406D-02 ABS. ASYM = 1.9629155391D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 16: I = 54 J = 18 REL. ASYM = 1.7029888544D-04 ABS. ASYM = 1.9625864837D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 17: I = 60 J = 17 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 1.8781623471D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 18: I = 63 J = 15 REL. ASYM = 1.4897232624D-01 ABS. ASYM = 1.7498639228D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 19: I = 63 J = 14 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 1.7133322515D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 20: I = 63 J = 18 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 1.5391692721D-04 ...... END OF NUMERICAL HESSIAN CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 12811.8 SECONDS ( 213.5 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 12445.2 SECONDS ( 207.4 MIN) CPU UTILIZATION: STEP = 145.87%, TOTAL = 102.95% -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 C 12.00000 3 C 12.00000 4 C 12.00000 5 C 12.00000 6 C 12.00000 7 H 1.00782 8 H 1.00782 9 H 1.00782 10 H 1.00782 11 C 12.00000 12 H 1.00782 13 H 1.00782 14 H 1.00782 15 H 1.00782 16 H 1.00782 17 H 1.00782 18 H 1.00782 19 H 1.00782 20 H 1.00782 21 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 1 2 3 4 5 FREQUENCY: 12.42 5.69 3.61 1.61 19.42 REDUCED MASS: 3.36447 4.50033 4.46207 4.45369 3.26262 IR INTENSITY: 0.00002 0.00000 0.00001 0.00000 0.00004 1 C X 0.00676631 0.03417579 0.12233738 -0.00633111 -0.05899882 Y -0.05442707 -0.08186931 0.00750047 -0.00127260 -0.06196565 Z -0.01009020 -0.00509267 -0.02752853 -0.10162469 -0.06504237 2 C X -0.04903494 0.01497710 0.10117021 -0.02650498 0.01461751 Y -0.00141398 -0.09707043 0.03023929 0.01789683 -0.01278095 Z -0.02450500 -0.00990671 -0.03324125 -0.10706345 -0.04557385 3 C X -0.05775905 0.00708800 0.07577806 -0.04386630 0.05963536 Y 0.03466962 -0.10299981 0.03235191 0.02223640 0.01620809 Z 0.04430539 -0.01502535 -0.01180634 -0.08637743 -0.02558087 4 C X -0.01139358 0.01629277 0.07143826 -0.04123809 0.03734474 Y -0.00129652 -0.09650327 0.02993621 0.01739688 -0.01358464 Z 0.07491646 -0.03339617 -0.00501774 -0.07945805 0.04151354 5 C X 0.04374635 0.03672134 0.09404649 -0.02273860 -0.03547695 Y -0.05390153 -0.08219751 0.00842494 -0.00093826 -0.06122016 Z 0.08983981 -0.02833202 0.00109457 -0.07506148 0.02256523 6 C X 0.05174816 0.04512121 0.11823325 -0.00619582 -0.08255722 Y -0.08949377 -0.07616687 0.00580740 -0.00526525 -0.09075201 Z 0.02038194 -0.02361789 -0.02079076 -0.09463278 0.00371506 7 H X 0.01270209 0.03901350 0.14041887 0.00698993 -0.09104507 Y -0.07926349 -0.07780841 0.00657702 -0.00376663 -0.08234079 Z -0.06017447 -0.00152232 -0.04376653 -0.11686230 -0.07664193 8 H X 0.00932138 0.03519706 0.12409826 -0.00487803 -0.06355904 Y -0.04201999 -0.07943744 -0.00626325 -0.01031088 -0.05520094 Z 0.02987726 0.00949705 -0.01205028 -0.08725024 -0.12081635 9 H X -0.05280470 0.01377947 0.10044802 -0.02742556 0.01861789 Y -0.01397546 -0.09958116 0.04457796 0.02567867 -0.01764853 Z -0.06730693 -0.02389022 -0.04888696 -0.12230120 0.00738144 10 H X -0.08066738 0.00692695 0.10530588 -0.02749785 0.03304328 Y 0.02405952 -0.10116557 0.03130267 0.02075931 0.00765473 Z -0.04546352 0.00370434 -0.03841034 -0.11145193 -0.09648553 11 C X -0.11542940 -0.01088615 0.05431518 -0.06397021 0.12817301 Y 0.08514954 -0.11642965 0.05296044 0.04006209 0.06357071 Z 0.02817232 -0.02008453 -0.01790601 -0.09200724 -0.00633906 12 H X -0.05572443 0.00773360 0.07654048 -0.04314528 0.05713602 Y 0.04933868 -0.10210350 0.01867140 0.01539384 0.02446377 Z 0.08718889 -0.00163480 0.00428608 -0.07125521 -0.07700926 13 H X -0.01403550 0.01512073 0.06969874 -0.04253173 0.04199738 Y -0.01466624 -0.09696060 0.04408161 0.02408976 -0.02210899 Z 0.03561227 -0.04871224 -0.02128459 -0.09305390 0.09689032 14 H X -0.01649843 0.00933747 0.05309439 -0.05245103 0.07144969 Y 0.02439702 -0.10137103 0.03112010 0.02062784 0.00789452 Z 0.12491320 -0.03672525 0.01137075 -0.06494931 0.05351625 15 H X 0.07543553 0.04426244 0.09193935 -0.02221842 -0.05076239 Y -0.07933737 -0.07791819 0.00694759 -0.00387812 -0.08245444 Z 0.11075330 -0.04216415 0.00545234 -0.07009742 0.07344238 16 H X 0.04754066 0.03791649 0.09486379 -0.02196455 -0.03919807 Y -0.04076433 -0.08055750 -0.00418099 -0.00845725 -0.05291953 Z 0.13229796 -0.01360426 0.01828440 -0.06098581 -0.02977796 17 H X 0.05146522 0.04499532 0.11812156 -0.00627960 -0.08207814 Y -0.10513199 -0.07739718 0.01814722 0.00212398 -0.10078143 Z -0.02155081 -0.03851118 -0.03691697 -0.10802455 0.05805669 18 H X 0.09180436 0.05939455 0.13368280 0.00664501 -0.13454650 Y -0.12655467 -0.06615096 -0.00934669 -0.01834164 -0.12442873 Z 0.03220928 -0.01938328 -0.01621960 -0.09084417 -0.01169973 19 H X -0.12165195 -0.01636479 0.03673009 -0.07644333 0.15902857 Y 0.11100376 -0.12064577 0.05423283 0.04306376 0.08422350 Z 0.07711324 -0.02329612 -0.00281376 -0.07769844 0.00644478 20 H X -0.15015834 -0.01789568 0.05671672 -0.06567280 0.14520842 Y 0.11104009 -0.12066101 0.05422822 0.04307602 0.08428954 Z 0.00937593 -0.00770379 -0.02181147 -0.09590615 -0.05430332 21 H X -0.11885094 -0.01193636 0.05304307 -0.06516017 0.13220400 Y 0.07091534 -0.11812760 0.06617981 0.04756800 0.05806337 Z -0.01485817 -0.03335673 -0.03381269 -0.10692869 0.04441136 TRANS. SAYVETZ X -1.90091690 1.99145461 8.91234609 -2.97563359 0.95189312 Y -1.08039184 -9.16905609 2.36571129 1.28056617 -2.19971220 Z 3.10960064 -1.90493691 -1.62078364 -8.92230802 -1.02448928 TOTAL 3.80136130 9.57425014 9.36234172 9.49219813 2.60660940 ROT. SAYVETZ X 23.57577979 -5.57940601 6.80584958 6.42690768 20.84594792 Y 16.60794060 5.59405700 6.38954657 5.76893071-21.01733473 Z -3.36670708 -0.18408824 2.61559852 1.40647107 -2.06844169 TOTAL 29.03404554 7.90298257 9.69470214 8.75007798 29.67423722 6 7 8 9 10 FREQUENCY: 23.44 152.14 226.90 239.38 306.91 REDUCED MASS: 2.66077 2.30664 1.20599 1.42108 2.27877 IR INTENSITY: 0.00006 0.00003 0.00005 0.00022 0.00015 1 C X 0.09795371 0.00603783 -0.06810692 -0.06237249 0.00588915 Y -0.03693537 -0.01259349 0.01438075 0.00800809 -0.01913367 Z 0.00136625 -0.01932530 -0.01735402 -0.02530125 -0.03166742 2 C X 0.10125439 0.09750841 0.03905453 0.08076197 -0.01226662 Y 0.00832450 0.01390398 0.00237163 0.02885123 0.08430892 Z 0.00248190 0.00401807 0.01310830 0.01817401 -0.02057153 3 C X -0.01047976 0.04087113 -0.00047635 0.00017712 0.00382157 Y -0.03093903 -0.00126081 -0.02424363 -0.01691450 0.09580180 Z 0.01278021 0.02017191 -0.00039511 -0.00030529 0.00143965 4 C X -0.12305619 0.09970479 -0.03935416 -0.07940703 0.01673334 Y 0.00831345 -0.01620905 0.00222937 0.02843536 0.08494467 Z 0.02291801 0.00178796 -0.01331404 -0.01850762 0.02432821 5 C X -0.12423011 0.00500692 0.06786927 0.06068148 -0.01493212 Y -0.03655510 0.01451362 0.01429412 0.00828560 -0.02434150 Z 0.02257244 -0.02208134 0.01730126 0.02509670 0.03060190 6 C X -0.01496746 -0.10218594 0.00026545 -0.00130266 0.00326186 Y 0.00213728 0.00188691 -0.02468281 -0.03346750 -0.04131874 Z 0.01251722 0.03690558 -0.00028805 0.00013806 -0.00313133 7 H X 0.17514764 0.01155099 -0.18019644 -0.17538544 0.04005541 Y -0.00587110 0.00420468 -0.01742481 -0.02576798 -0.03644302 Z -0.00368859 0.00714399 0.01362293 0.00280287 -0.09048009 8 H X 0.10152700 0.00185738 -0.07868413 -0.07385795 0.00908340 Y -0.13360993 -0.06772193 0.11005223 0.09729495 -0.04772171 Z -0.00199661 -0.10356773 -0.10090262 -0.12768406 -0.01003293 9 H X 0.10484092 0.10361113 0.04685621 0.09434388 -0.01170375 Y 0.10725732 0.08584389 0.05367246 0.15893677 0.09745483 Z 0.00488549 0.05337047 0.08777335 0.13317380 -0.02673066 10 H X 0.18221075 0.17273337 0.10984295 0.23411954 0.00046752 Y -0.02251048 -0.00548678 -0.01564506 -0.01004222 0.11125356 Z -0.00525440 -0.01960323 -0.00877101 -0.03079799 -0.07846000 11 C X -0.00905731 -0.12463902 -0.00102604 -0.00174595 -0.00194119 Y 0.01832825 -0.00213406 0.00773304 -0.03044282 -0.14452743 Z 0.01329662 -0.02414710 -0.00055234 -0.00086281 0.00025794 12 H X -0.01054111 0.04544575 -0.00040646 0.00026848 0.00383045 Y -0.13025042 -0.00030676 -0.08307074 -0.09307789 0.12420005 Z 0.01214640 0.12735826 0.00016590 0.00098959 0.00339413 13 H X -0.12626713 0.10619409 -0.04702910 -0.09256882 0.01672407 Y 0.10616667 -0.09175180 0.05222891 0.15511831 0.09941555 Z 0.02377722 0.05376742 -0.08735518 -0.13029585 0.04035471 14 H X -0.20224194 0.17922429 -0.10861480 -0.22843810 0.00713936 Y -0.02271902 0.00302130 -0.01557193 -0.00960441 0.11159097 Z 0.02894206 -0.02547303 0.00791809 0.02886322 0.07933469 15 H X -0.20187694 0.00859225 0.17990905 0.17304065 -0.06897070 Y -0.00623526 -0.00063750 -0.01747346 -0.02557605 -0.03620474 Z 0.02947964 0.00274322 -0.01366207 -0.00224551 0.09512935 16 H X -0.12800506 0.00061592 0.07843945 0.07198826 -0.01959873 Y -0.13207436 0.06851421 0.10955769 0.09742959 -0.07324794 Z 0.02271155 -0.10834852 0.10153938 0.12569499 0.00014450 17 H X -0.01493051 -0.10113629 0.00025822 -0.00130303 0.00321808 Y 0.09919851 0.00252071 -0.09868603 -0.10805268 -0.03450947 Z 0.01486865 0.19202291 -0.00145626 -0.00006854 -0.01521905 18 H X -0.01710205 -0.24652932 0.00126690 -0.00122443 0.01426918 Y -0.03428429 0.00248999 -0.01096308 -0.02119320 -0.06167602 Z 0.01189837 -0.00560951 0.00000638 0.00015330 0.00000613 19 H X -0.09043717 -0.19212054 -0.38570106 0.27108144 -0.02413631 Y -0.01282140 -0.00414269 -0.20955051 0.12530680 -0.27928040 Z 0.01958290 0.02190742 -0.09051067 0.06550951 -0.21311811 20 H X 0.07367961 -0.18765958 0.38282135 -0.27660471 0.01444573 Y -0.01277192 -0.00304478 -0.20947416 0.12561110 -0.27909317 Z 0.00580993 0.02367062 0.08969420 -0.06609340 0.21769149 21 H X -0.00896871 -0.13546529 -0.00096993 -0.00187947 -0.00237763 Y 0.11985535 0.00053735 0.47489153 -0.36343706 -0.15413266 Z 0.01466432 -0.16109264 -0.00106263 -0.00266232 -0.00558674 TRANS. SAYVETZ X -1.15523282 0.03273968 -0.02351588 -0.04496061 -0.01089956 Y -0.88921378 -0.02872160 0.02849157 0.01681709 -0.03317263 Z 1.23441023 0.02670309 -0.02095165 -0.02149957 0.01148833 TOTAL 1.91024413 0.05108691 0.04247044 0.05259755 0.03675875 ROT. SAYVETZ X 4.70352510 -0.57929183 -0.03900697 -0.01991714 -0.18581704 Y -0.56364870 0.21473793 0.11009384 -0.01399074 -0.07617901 Z 20.07627130 -0.04538189 -0.21456341 -0.05368417 0.07596916 TOTAL 20.62759117 0.61947632 0.24429419 0.05894424 0.21471500 11 12 13 14 15 FREQUENCY: 330.41 402.68 441.10 442.65 542.49 REDUCED MASS: 1.73129 3.17018 1.72741 2.87717 1.65440 IR INTENSITY: 0.00005 0.00079 0.00094 0.00018 0.00257 1 C X 0.07874691 0.00077749 -0.02031966 0.02659462 -0.02754977 Y -0.03906099 0.07711272 -0.00886024 0.07559701 -0.05560994 Z 0.00066310 0.03055873 -0.01774135 -0.09937177 0.05933149 2 C X -0.03671074 -0.00444714 0.02555243 0.02483498 -0.00881550 Y 0.02354260 0.07123599 0.06909390 -0.04432080 0.01154732 Z -0.03008346 0.00830346 0.01126062 -0.08711545 0.04198326 3 C X -0.08372565 -0.03871426 -0.11619353 -0.01235837 0.02348891 Y 0.00489828 0.00004139 0.00287212 -0.03587393 0.00020366 Z -0.02194495 -0.09253558 0.02611405 0.00147104 -0.05275543 4 C X -0.03521367 -0.00471887 0.03074989 -0.01831408 -0.00873965 Y -0.01465442 -0.07143951 -0.05907806 -0.05873732 -0.01084126 Z -0.02739511 0.00776708 -0.00820984 0.08759178 0.04085325 5 C X 0.07865739 -0.00007327 -0.01353117 -0.03048863 -0.02839194 Y 0.03631280 -0.07917308 -0.00671109 0.07587175 0.05400405 Z 0.00461329 0.02912763 -0.03934896 0.09421903 0.05743392 6 C X -0.07331521 0.04818040 0.01750021 0.00245091 -0.02731598 Y -0.00264731 -0.00053919 -0.00454321 0.04698061 -0.00002240 Z 0.05683562 0.11985864 -0.05888187 -0.00630421 -0.03654773 7 H X 0.26358395 -0.09865074 -0.00412138 -0.08303511 0.19421109 Y 0.01064378 -0.00033468 -0.00667659 0.06438859 0.02008050 Z -0.05468957 -0.03155432 -0.02766599 -0.03290588 0.02316046 8 H X 0.09270632 -0.00522446 -0.01929582 0.01620481 -0.00932981 Y -0.23586738 0.17815376 -0.01579813 0.15180548 -0.24994215 Z 0.07719077 0.01727509 -0.02218773 -0.17287065 0.16239954 9 H X -0.04119894 0.00027822 0.04182319 0.01576766 0.00497436 Y 0.06872900 0.14794940 0.34048735 -0.08865952 0.09364241 Z -0.11625008 0.02530950 0.08868302 -0.16309321 0.15666508 10 H X -0.03053881 0.07661845 0.27946975 -0.05954861 0.12457132 Y 0.00663665 -0.00190660 -0.00761289 -0.04049033 -0.02745970 Z -0.00507744 0.07638477 -0.04627500 -0.02876354 0.00872093 11 C X 0.03827867 0.00439556 0.00774955 0.00146924 0.00899687 Y -0.00776363 0.00087246 0.00530731 -0.04319054 -0.00046458 Z 0.00979222 -0.10457498 0.08475925 0.00752227 -0.10875255 12 H X -0.08444057 -0.03939269 -0.11253973 -0.01189928 0.01988513 Y 0.00657817 0.00015081 0.00689001 -0.07361607 0.00005452 Z -0.06372538 -0.12921562 0.03439281 0.00343870 -0.10799788 13 H X -0.03986373 0.00003479 0.04471917 -0.00571690 0.00522409 Y -0.05758749 -0.14680186 -0.31570191 -0.16334174 -0.09553908 Z -0.11356859 0.02450920 0.05050649 0.17986943 0.15703476 14 H X -0.03193348 0.07500374 0.26213185 0.12143319 0.12691108 Y 0.00496861 0.00220524 0.01420289 -0.03720798 0.02956404 Z 0.00454766 0.07726654 -0.05435962 0.01843526 0.00841741 15 H X 0.26124582 -0.10057107 -0.02284725 0.07926465 0.19251314 Y -0.01584300 -0.00156816 -0.00581603 0.06466408 -0.02120646 Z -0.04445637 -0.03224604 -0.03479856 0.02716075 0.02127232 16 H X 0.09239299 -0.00627005 -0.01491998 -0.02012394 -0.01032448 Y 0.23104308 -0.18132281 -0.01659656 0.15072091 0.24805226 Z 0.07973282 0.01396398 -0.06062932 0.16671183 0.15989078 17 H X -0.07172492 0.04675767 0.01714993 0.00241647 -0.02667804 Y -0.00259153 0.00040412 -0.01038712 0.09669631 0.00110501 Z 0.28384278 0.18752901 -0.18067281 -0.01951881 -0.29935619 18 H X -0.27813534 -0.03647272 0.13404720 0.01495223 0.24267068 Y -0.00363880 0.00029574 0.01108825 -0.09569298 0.00098074 Z -0.00307890 0.09489020 -0.02526641 -0.00287563 0.04267317 19 H X 0.09966902 0.01016061 0.09179518 0.03705709 -0.03470457 Y -0.01306322 0.00041122 0.01161745 -0.05670858 -0.00371990 Z -0.04397786 -0.11030687 0.03502497 -0.04055154 -0.08344853 20 H X 0.10059643 0.01044078 0.09655990 -0.01457239 -0.03397845 Y -0.01644804 0.00114577 0.00407324 -0.05757146 0.00250786 Z -0.02095675 -0.11039009 0.02296847 0.04287100 -0.08347137 21 H X 0.04839956 0.00547257 0.02168644 0.00301538 0.00250409 Y -0.00886073 0.00106437 0.01027319 -0.08784924 0.00012817 Z 0.13653214 -0.08832259 0.25550536 0.02726479 -0.19019573 TRANS. SAYVETZ X -0.01564989 0.00250033 0.00013357 0.02622439 -0.01522729 Y -0.01797091 -0.02282546 -0.00283132 0.02170622 -0.01596312 Z 0.02674179 -0.00272943 0.01092402 -0.01863484 -0.00587057 TOTAL 0.03581893 0.02312365 0.01128577 0.03880897 0.02282883 ROT. SAYVETZ X 0.05014836 0.08768478 -0.08335984 -0.01922111 -0.07930125 Y -0.01856285 0.00446363 0.08257252 -0.03961501 -0.02589157 Z -0.04158934 0.06935730 -0.02820263 -0.10709927 0.03292021 TOTAL 0.06774298 0.11188824 0.12067507 0.11579747 0.08968167 16 17 18 19 20 FREQUENCY: 789.95 795.91 859.96 875.43 893.60 REDUCED MASS: 2.44200 1.46304 1.53714 2.08909 1.79210 IR INTENSITY: 0.00054 0.00051 0.02990 0.00709 0.05280 1 C X 0.00728156 -0.04795666 0.01626691 0.03012278 0.00559439 Y -0.07834083 0.03398094 0.02736217 0.08982851 0.04919090 Z 0.03687804 -0.04890643 -0.01617082 0.01176933 -0.05281292 2 C X 0.02704922 -0.05489192 -0.04783866 0.04033141 0.00194240 Y -0.10902267 -0.03153773 -0.01741640 -0.01661578 0.06434045 Z -0.00257350 -0.03972667 0.04849710 0.04813292 0.07112583 3 C X -0.08874824 -0.00526240 0.02077206 -0.05670495 -0.00068696 Y 0.00365054 -0.05337326 0.00016991 0.00077829 -0.06717457 Z -0.01308003 -0.00077684 0.00857092 -0.00243719 0.00035594 4 C X 0.02086129 0.05794755 -0.04852146 0.03885616 -0.00105846 Y 0.11248637 -0.01759366 0.01800073 0.01589776 0.06323950 Z -0.00808898 0.03980526 0.04714240 0.04934581 -0.07019473 5 C X 0.00079311 0.04870343 0.01620132 0.03055173 -0.00488602 Y 0.07300002 0.04141543 -0.02694384 -0.09110102 0.04848299 Z 0.03050368 0.05366818 -0.01640094 0.00952432 0.05304178 6 C X 0.03509622 0.00163457 0.03924652 -0.07866917 -0.00054959 Y -0.00283143 0.04014395 -0.00047915 0.00061830 -0.07161530 Z 0.00968507 -0.00042361 -0.12857306 -0.08721395 -0.00008254 7 H X -0.19442897 0.24542785 0.04556285 0.07064882 0.12946906 Y -0.09499494 0.14186894 0.07185158 0.17737815 0.03885245 Z 0.17014608 -0.08249261 0.03821488 0.13534061 -0.17063250 8 H X -0.00964305 -0.01970182 0.02728684 0.02816519 0.01545825 Y 0.11763252 -0.21024571 0.10287044 0.00379651 -0.09692826 Z -0.05315099 0.15610592 0.15425859 -0.06314273 -0.03036863 9 H X 0.03089824 -0.02741187 -0.02978221 0.02613809 -0.01235877 Y 0.02013350 0.21802162 0.10465073 -0.10551829 -0.14131755 Z -0.00728127 0.16262282 0.19306989 -0.06159872 0.01562628 10 H X 0.12437084 0.24494956 0.12017054 -0.09252638 -0.18460944 Y -0.13336527 -0.14267653 -0.06006896 -0.05208200 0.07818746 Z -0.03774743 -0.07012866 -0.00038579 0.21535715 0.19084186 11 C X -0.00612554 -0.00029560 0.01924737 -0.01991481 -0.00003737 Y 0.00038898 -0.01168462 0.00020572 0.00085669 -0.04012364 Z -0.06639341 -0.00512045 0.00170115 -0.05306161 -0.00162434 12 H X -0.08551056 -0.00497569 0.01234403 -0.04850263 -0.00046136 Y -0.00223327 0.06219073 -0.00100248 -0.00064546 -0.17342554 Z 0.02837847 0.00242070 -0.12102790 0.14194516 0.00328601 13 H X 0.02795072 0.03127209 -0.03031549 0.02474116 0.01254534 Y -0.04588329 0.21377506 -0.10792177 0.10280826 -0.13652636 Z 0.01054504 -0.16042686 0.19391521 -0.05887009 -0.01985731 14 H X 0.15122831 -0.22766503 0.12412435 -0.09117297 0.17922421 Y 0.14963277 -0.12391486 0.06082952 0.05378300 0.07589572 Z -0.04568017 0.06759734 -0.00447671 0.21876231 -0.18709520 15 H X -0.16414436 -0.26430924 0.04547916 0.07593196 -0.13041847 Y 0.07719523 0.14830408 -0.07257410 -0.18016243 0.03833585 Z 0.15764806 0.10498469 0.04026458 0.13238411 0.17181844 16 H X -0.01263745 0.01886271 0.02736156 0.02915040 -0.01494776 Y -0.09236423 -0.22155821 -0.10273285 -0.00015122 -0.09664082 Z -0.03538710 -0.15810128 0.15620601 -0.06194803 0.02910767 17 H X 0.03526765 0.00164993 0.03751337 -0.07825390 -0.00058794 Y 0.00508522 -0.07057261 -0.00154751 0.00025544 -0.16741950 Z 0.13859135 0.00812978 0.32205247 -0.15717504 -0.00160310 18 H X -0.07709703 -0.00550751 -0.39730979 -0.00609360 0.00113577 Y 0.00290517 -0.05897460 -0.00026246 0.00332970 -0.19683019 Z -0.02058824 -0.00245667 -0.25650892 -0.06857099 0.00028523 19 H X 0.10415407 -0.01468920 -0.08286845 0.12755380 -0.03832076 Y 0.00461366 0.00278995 -0.00945101 0.01261026 0.07208102 Z -0.14108150 0.03034285 0.05821716 -0.14087490 0.21563011 20 H X 0.10255244 0.02862916 -0.08328767 0.12563159 0.04251452 Y -0.00577312 0.00220606 0.01058941 -0.01263240 0.07142391 Z -0.13633314 -0.05049274 0.05722824 -0.13670071 -0.22089611 21 H X 0.00987745 0.00074903 0.00380779 0.00124470 0.00039622 Y -0.00139120 0.02353252 0.00009133 -0.00119648 0.08394068 Z 0.12008305 0.00692158 -0.17328263 0.18875293 0.00219308 TRANS. SAYVETZ X -0.00233510 0.00588448 0.00316775 0.00904166 0.00285197 Y -0.00682620 0.00083969 0.00607479 0.00473833 0.00140611 Z -0.00752823 -0.00262223 0.00009289 -0.00140350 -0.00396889 TOTAL 0.01042708 0.00649679 0.00685174 0.01030404 0.00508557 ROT. SAYVETZ X 0.00059208 -0.00537162 -0.00314011 0.01782164 0.02042382 Y -0.00148597 -0.01412077 -0.00282289 -0.00846208 0.01031004 Z 0.01264823 -0.00547229 -0.00841362 -0.01389205 0.00593958 TOTAL 0.01274897 0.01606849 0.00941371 0.02412896 0.02363701 21 22 23 24 25 FREQUENCY: 928.38 984.51 994.28 1003.37 1064.88 REDUCED MASS: 1.42594 1.56145 1.79784 1.56710 1.73986 IR INTENSITY: 0.02285 0.06111 0.00065 0.03010 0.00639 1 C X 0.07287724 -0.04985824 0.01118855 -0.03178566 -0.01284153 Y -0.00223143 0.05643459 0.05946401 -0.04228220 0.00320670 Z -0.01225781 -0.01362702 0.02208124 0.01918883 0.09334444 2 C X -0.07245098 0.00227090 0.00357663 0.00396358 0.01798758 Y 0.01147604 -0.05049596 -0.07370454 0.04323425 0.04810887 Z 0.02060921 -0.05110566 -0.04981596 -0.05774769 -0.07156666 3 C X -0.00001901 0.04106299 -0.01757363 0.00003705 0.02886785 Y -0.03782188 -0.00002978 -0.00077819 -0.04492700 0.00010302 Z -0.00051588 -0.02426899 -0.06156798 0.00082484 0.00051584 4 C X 0.07278733 0.00220759 0.00331876 -0.00414147 0.01845370 Y 0.01123524 0.05134106 0.07469572 0.04244219 -0.04799322 Z -0.01980823 -0.05139486 -0.04953894 0.05828873 -0.07253765 5 C X -0.07266555 -0.04982124 0.01112612 0.03237091 -0.01307554 Y -0.00336268 -0.05726421 -0.05824771 -0.04126222 -0.00392690 Z 0.01222735 -0.01352882 0.02192521 -0.01895438 0.09356264 6 C X -0.00015476 0.03813550 -0.04696353 0.00007468 -0.01675171 Y -0.03491592 0.00035962 -0.00076844 0.07242021 0.00008747 Z -0.00076759 0.05091048 0.03533826 -0.00023786 -0.05970641 7 H X -0.17013338 0.17262479 0.04184125 -0.03308643 -0.02737017 Y -0.12488130 0.09382373 0.13229988 -0.04644559 0.10526453 Z -0.04695981 -0.11692668 0.13284232 0.01073154 0.28844176 8 H X 0.05784448 -0.02098159 0.01133275 -0.03691807 -0.01217921 Y 0.28051442 -0.08690875 -0.00883747 -0.05833739 0.09392438 Z -0.00644385 0.24015664 -0.00574737 -0.04551647 0.16137468 9 H X -0.06088866 0.02449582 0.00916906 -0.00453553 0.01281683 Y 0.24907616 -0.06556786 0.09104823 0.02507289 0.03177355 Z 0.02067775 0.20773639 -0.07704768 -0.14457179 -0.13736248 10 H X 0.13783648 0.10500414 0.12739278 -0.04814953 -0.03714462 Y -0.08903480 -0.07519568 -0.16821740 0.13289957 0.18055214 Z 0.04195402 -0.08674491 0.02287858 -0.18022032 -0.26569047 11 C X -0.00006046 -0.05813626 0.02701121 0.00000182 -0.00999534 Y -0.03866965 -0.00061977 -0.00022294 -0.09215052 0.00014384 Z 0.00016840 0.01743564 0.08702959 -0.00005437 0.00189341 12 H X 0.00003099 0.05317373 -0.02883787 -0.00014916 0.03361512 Y 0.21434491 0.00037318 -0.00117533 -0.07746411 -0.00080482 Z -0.00050514 0.23278320 -0.32847357 -0.00281139 0.06748243 13 H X 0.06108472 0.02485389 0.00951260 0.00413259 0.01325203 Y 0.24918493 0.06458407 -0.09375466 0.02324150 -0.03384172 Z -0.02120723 0.21041579 -0.07292186 0.14271657 -0.14035015 14 H X -0.13831825 0.10692192 0.12955854 0.04682177 -0.03654826 Y -0.08835645 0.07740026 0.16864816 0.13072552 -0.17867933 Z -0.03881539 -0.08626725 0.02018670 0.17943200 -0.26359580 15 H X 0.17117786 0.17342921 0.03963702 0.03037555 -0.02668663 Y -0.12693240 -0.09430852 -0.13057536 -0.04514633 -0.10632626 Z 0.04795281 -0.11801944 0.13362460 -0.00870150 0.28863478 16 H X -0.05758914 -0.02075870 0.01111844 0.03700252 -0.01253843 Y 0.28122203 0.08579200 0.00671110 -0.06168596 -0.09291679 Z 0.00632459 0.24227901 -0.00485011 0.04252183 0.15891810 17 H X -0.00019106 0.03630799 -0.04617900 0.00008052 -0.01862139 Y 0.24601234 -0.00009736 -0.00251970 0.04355923 0.00261582 Z -0.00103037 0.07927341 -0.14639849 0.00134561 0.04795163 18 H X 0.00015747 -0.01019259 0.12893864 -0.00109706 -0.09183449 Y -0.16964920 0.00170631 -0.00017153 0.32779270 0.00004499 Z -0.00081989 0.03757349 0.08645330 -0.00056814 -0.07856373 19 H X -0.04675180 0.13407135 -0.16450144 -0.07203462 0.02642167 Y 0.05453015 0.02496526 -0.02152098 0.09590443 0.00669148 Z 0.19095666 -0.07451280 0.18916712 0.36846829 -0.01156334 20 H X 0.04674759 0.13569988 -0.16350841 0.07133897 0.02653434 Y 0.05379961 -0.02321016 0.02276215 0.09649519 -0.00789235 Z -0.18935425 -0.08077612 0.18574580 -0.36901330 -0.00893980 21 H X -0.00004478 -0.02915047 -0.00120825 -0.00010891 -0.00346627 Y 0.09083549 0.00120537 0.00053409 0.15141994 -0.00051901 Z 0.00038754 0.32869205 -0.20440340 -0.00166774 0.06334549 TRANS. SAYVETZ X 0.00473580 0.00276329 0.00529137 -0.00012604 -0.00321245 Y -0.00204823 0.00130402 0.00044878 -0.00649668 -0.00335682 Z -0.00099289 -0.00334034 -0.00406646 0.00778093 -0.00251881 TOTAL 0.00525441 0.00452704 0.00668851 0.01013734 0.00528512 ROT. SAYVETZ X -0.00583026 0.00565825 0.00602380 -0.01234307 -0.02138187 Y 0.00645895 0.00182314 0.00300697 0.00664846 0.00788146 Z 0.00118342 -0.00043318 0.00540708 -0.00920266 -0.00787560 TOTAL 0.00878126 0.00596048 0.00863508 0.01677028 0.02411073 26 27 28 29 30 FREQUENCY: 1083.56 1111.81 1129.46 1149.33 1197.12 REDUCED MASS: 1.06502 1.22412 2.64526 2.10764 2.30833 IR INTENSITY: 0.00008 0.00778 0.02954 0.00367 0.00225 1 C X -0.00954665 0.00521083 0.00648064 -0.00291377 0.08815815 Y -0.02281378 0.03449531 0.04391071 -0.04365922 -0.00401328 Z -0.02363239 0.04079405 -0.02603784 -0.07536368 -0.00249416 2 C X -0.00621916 0.01950084 -0.02921423 0.00501955 -0.08212965 Y 0.01541264 -0.00728752 -0.02970560 -0.04171853 -0.00256273 Z -0.00410495 -0.02934244 -0.01966329 0.07752167 0.00111567 3 C X 0.00003141 0.00021115 -0.02655222 -0.00141176 0.10490474 Y -0.02279290 0.03422307 0.00012816 0.09011546 0.00074448 Z -0.00104105 -0.00140251 0.17793468 0.00021048 -0.01297536 4 C X 0.00645388 -0.01899734 -0.02946655 -0.00476024 -0.08236535 Y 0.01614837 -0.00812599 0.02969509 -0.04180741 0.00189030 Z 0.00427952 0.02987776 -0.01805621 -0.07841502 0.00038339 5 C X 0.00924557 -0.00519647 0.00585436 0.00299170 0.08806700 Y -0.02262078 0.03522533 -0.04279415 -0.04480506 0.00412426 Z 0.02300168 -0.04064944 -0.02769063 0.07496787 -0.00194869 6 C X 0.00026685 0.00019176 -0.01424105 -0.00054132 -0.08844804 Y 0.03246376 -0.07098516 -0.00102226 0.08606294 0.00014094 Z 0.00016760 -0.00046415 0.04651700 -0.00023858 0.01210803 7 H X -0.01711199 0.03093238 0.04534897 0.00556313 -0.10278739 Y -0.13194525 0.17617730 0.08644295 0.07781208 -0.05721819 Z -0.21811392 0.28155417 0.01919760 0.13976865 0.04460908 8 H X 0.00469992 0.01765829 0.01052966 -0.00863409 0.07045648 Y 0.13617157 0.12065417 -0.00530983 -0.10037726 0.17427435 Z 0.24826759 0.23506099 -0.00078321 -0.17850493 -0.08644308 9 H X 0.01000486 0.02397227 -0.02533437 0.00967359 -0.06060056 Y -0.17065401 -0.04690294 0.13536272 -0.10577244 0.12755183 Z 0.28579787 0.03569908 -0.03000830 0.18199443 0.13720737 10 H X -0.02383648 -0.00283647 0.05142135 -0.01354238 0.10037269 Y 0.10487952 0.12358262 0.02881024 0.07459088 -0.03048440 Z -0.15325760 -0.24382624 -0.17818979 -0.11422381 -0.08182142 11 C X -0.00021129 -0.00067409 0.06971050 0.00148722 -0.05472085 Y 0.02000161 -0.03801878 -0.00006247 -0.03184926 -0.00025193 Z 0.00095162 0.00088099 -0.08509570 -0.00011779 -0.00214875 12 H X -0.00001816 0.00005562 -0.02495170 -0.00116530 0.10443487 Y -0.39470366 -0.07439465 -0.00270414 0.24827659 0.00253554 Z -0.00199244 -0.00298802 0.26244656 0.00506912 0.03215230 13 H X -0.00963533 -0.02345353 -0.02581948 -0.00929501 -0.06110965 Y -0.16829484 -0.04336460 -0.13645630 -0.10451132 -0.13052188 Z -0.28369132 -0.03334877 -0.03235963 -0.18165957 0.13373522 14 H X 0.02455382 0.00174076 0.05216036 0.01375687 0.10054687 Y 0.10848883 0.12291191 -0.02656003 0.07712379 0.03064033 Z 0.15790424 0.24563523 -0.17304686 0.11810643 -0.08123428 15 H X 0.01740337 -0.03079332 0.04693800 -0.00582705 -0.10298209 Y -0.13104848 0.17718609 -0.08714984 0.07717567 0.05649664 Z 0.21567048 -0.28194643 0.01899451 -0.14087253 0.04663914 16 H X -0.00486306 -0.01754736 0.00968960 0.00898266 0.07027154 Y 0.13713111 0.11996401 0.01287454 -0.10055034 -0.17496211 Z -0.24857476 -0.23462933 -0.00862901 0.17988758 -0.08669256 17 H X 0.00027746 0.00009578 -0.01384325 -0.00033170 -0.08490331 Y 0.42488570 -0.08833097 0.00103820 0.19380883 0.00164949 Z 0.00037378 0.00056415 -0.07039132 -0.00050952 -0.18930372 18 H X -0.00054232 -0.00191829 0.07997820 0.00138449 0.11472839 Y -0.01432798 -0.47354487 -0.00341715 -0.15978371 -0.00042179 Z -0.00002952 -0.00115874 0.07233272 0.00060205 0.06813474 19 H X 0.01302403 -0.01958406 -0.02554052 -0.01684840 0.09920568 Y -0.02096635 0.03368635 -0.02862323 0.03618528 0.03609797 Z -0.07533946 0.13341096 -0.07418962 0.12308204 -0.04453321 20 H X -0.01452997 0.02007811 -0.02502001 0.01161698 0.09924729 Y -0.02058002 0.03334488 0.02880468 0.03717707 -0.03547445 Z 0.07738017 -0.13236256 -0.07496321 -0.11907791 -0.04644086 21 H X -0.00030563 -0.00046849 0.05404669 0.00103374 -0.03153200 Y -0.04875389 0.06427626 -0.00017360 0.08028494 0.00090517 Z 0.00025735 0.00347125 -0.29854015 -0.00534622 0.22655588 TRANS. SAYVETZ X -0.00063917 0.00087561 0.00210113 -0.00520435 -0.00059138 Y -0.00161527 0.00147982 0.00475596 0.00210055 0.00194119 Z 0.00015326 0.00150700 0.00232080 -0.00883962 0.00161395 TOTAL 0.00174388 0.00228639 0.00569386 0.01047074 0.00259284 ROT. SAYVETZ X -0.00868652 0.00044896 0.00539472 0.00595838 0.00006652 Y -0.00310718 -0.00204011 0.01549333 -0.00196845 -0.00500798 Z -0.00742382 -0.00768335 -0.00648481 0.00061227 -0.00371832 TOTAL 0.01184159 0.00796225 0.01764084 0.00630492 0.00623780 31 32 33 34 35 FREQUENCY: 1241.74 1285.47 1298.36 1302.37 1339.54 REDUCED MASS: 1.53851 1.31066 1.27740 1.25446 1.29469 IR INTENSITY: 0.00241 0.02344 0.03576 0.01847 0.00129 1 C X 0.01147088 0.02935482 -0.07201311 0.03538001 -0.00231236 Y -0.02897757 -0.01183071 -0.02517119 0.00063103 -0.04158067 Z -0.01082494 0.02317630 -0.00564019 -0.04262416 -0.02151451 2 C X -0.05829516 0.01973685 0.04711279 0.02311255 -0.02963439 Y 0.03688597 0.01313227 0.01720127 -0.00041093 0.04844013 Z 0.03415140 -0.04441248 0.01073628 0.02703695 -0.06250801 3 C X 0.00114771 -0.05501211 -0.00727767 -0.08492547 -0.00169266 Y -0.10754482 -0.00025251 -0.03936413 0.00241138 0.05350557 Z 0.00070683 -0.01695656 -0.00140727 -0.01400354 -0.00950512 4 C X 0.05714586 0.02237555 -0.04244157 0.03075940 0.02101561 Y 0.03767984 -0.01311729 0.01720059 -0.00154122 0.04129819 Z -0.03349381 -0.04420608 -0.00757237 0.02889027 0.05741214 5 C X -0.01132832 0.02663092 0.07752722 0.02420530 0.00377589 Y -0.02951389 0.01277566 -0.02474484 0.00252516 -0.03757383 Z 0.01057023 0.02277335 -0.00000756 -0.04296603 0.01909043 6 C X 0.00032390 -0.07684120 -0.00336325 -0.02547875 0.00456402 Y 0.04946933 -0.00081967 0.01451947 -0.00044725 -0.01356664 Z -0.00007400 -0.02515497 0.00212517 0.03496288 0.00168334 7 H X -0.03070125 -0.07224412 0.02150757 0.01518125 -0.02661980 Y 0.07787447 -0.17477796 0.02146889 0.07131523 0.13627046 Z 0.21213985 -0.19471145 0.00722669 0.10182597 0.32428658 8 H X -0.00438036 0.03610640 -0.05781686 0.03927381 -0.00985328 Y -0.06214259 0.23219632 -0.04481194 0.08725782 -0.03911398 Z -0.19524414 0.29431040 0.17395944 0.02702991 -0.06231263 9 H X -0.06770325 0.02797602 0.02079654 0.03595611 -0.01499890 Y 0.16687948 -0.11682254 0.05275845 -0.25284342 -0.04916499 Z -0.11509186 0.11934643 -0.28060163 0.35222283 0.17796590 10 H X -0.03060272 0.01223030 -0.05657366 -0.06083577 0.01340746 Y 0.13324496 -0.08159558 -0.01256556 0.21732474 -0.20760874 Z -0.16139713 0.12746408 0.14008237 -0.29913461 0.36234558 11 C X -0.00067652 0.05479655 0.00119987 0.00396261 0.00592059 Y 0.05858681 0.00023512 0.01029439 -0.00047024 -0.01987211 Z -0.00026923 0.00861203 0.00072209 0.00532478 0.00072655 12 H X 0.00102393 -0.03482225 -0.00789766 -0.09992197 0.00154579 Y -0.35963485 -0.01006505 0.21573173 -0.01793534 -0.34168772 Z -0.00182388 0.35613206 -0.01436663 -0.29161575 0.06704375 13 H X 0.06640023 0.03025442 -0.01441751 0.03940337 0.00943276 Y 0.16022409 0.12129285 0.09276257 0.24239993 -0.03518276 Z 0.11080842 0.11832558 0.33138405 0.30566313 -0.12963910 14 H X 0.03166771 0.01038944 0.04699602 -0.06903252 -0.01177514 Y 0.13449257 0.08400661 -0.04272155 -0.21439105 -0.19731817 Z 0.16154717 0.13518300 -0.18006359 -0.27689166 -0.34474658 15 H X 0.03058938 -0.07039891 -0.02093479 0.01784385 0.02649380 Y 0.07701481 0.17483894 0.01685456 -0.07376880 0.10341320 Z -0.21170818 -0.19708464 0.00013255 0.10108315 -0.25795309 16 H X 0.00429073 0.03368585 0.06424084 0.03083360 0.00772125 Y -0.05999879 -0.22876343 -0.06622456 -0.07987258 -0.01112642 Z 0.19107927 0.29591886 -0.15726943 0.05784840 0.00551216 17 H X 0.00029946 -0.07830210 -0.00307250 -0.02078960 0.00521295 Y -0.03553965 -0.01074086 0.51121885 -0.03677584 0.17076307 Z 0.00083742 -0.11765167 -0.00617439 -0.06218598 0.00989172 18 H X 0.00053354 0.01469120 0.00596539 0.07351387 0.00283450 Y -0.21771340 0.00915028 -0.34958081 0.02335454 0.02415946 Z 0.00003150 0.00129213 0.00480226 0.06262223 0.00139315 19 H X 0.00854672 -0.09787517 -0.00318154 -0.04032493 -0.00498734 Y -0.04410368 -0.03244479 -0.01179270 -0.02680922 0.01410506 Z -0.16905526 0.06272015 -0.03207793 -0.01434002 0.05988278 20 H X -0.00533763 -0.09798066 -0.00585153 -0.04102767 -0.02238864 Y -0.04567829 0.03184445 -0.00582558 0.02770338 0.01669346 Z 0.16811043 0.06455014 0.03065363 -0.01696723 -0.03224682 21 H X -0.00043497 0.03500886 0.00033404 -0.00263445 0.00428511 Y -0.12579250 -0.00065901 -0.01995834 0.00084660 0.04876940 Z 0.00126138 -0.15853046 -0.00402484 -0.00647958 -0.00541773 TRANS. SAYVETZ X 0.00168455 -0.00075044 -0.00105174 0.00098068 -0.00020321 Y -0.00341722 -0.00108516 -0.00066332 -0.00007073 -0.00209311 Z 0.00062632 0.00034300 0.00124315 0.00045282 0.00200071 TOTAL 0.00386100 0.00136323 0.00175829 0.00108249 0.00290262 ROT. SAYVETZ X -0.00800232 -0.00751996 -0.00833778 0.01173976 -0.00436520 Y 0.01368875 0.00119337 0.00632538 -0.00308586 -0.00386581 Z 0.00579756 -0.00596497 0.00342716 -0.00306714 -0.00754440 TOTAL 0.01688286 0.00967237 0.01101247 0.01252006 0.00953506 36 37 38 39 40 FREQUENCY: 1340.66 1375.11 1388.77 1391.91 1392.08 REDUCED MASS: 1.23620 1.42494 1.50173 1.58635 1.59332 IR INTENSITY: 0.01680 0.00089 0.01181 0.01188 0.01040 1 C X 0.00638797 0.00256311 -0.00422471 -0.00456176 -0.01605647 Y -0.01104591 -0.01648845 -0.01093688 -0.07741643 0.01527388 Z -0.00928846 -0.08686350 -0.02789758 -0.09578394 -0.04718476 2 C X -0.03071619 0.00769836 -0.00292597 0.01266076 -0.00685261 Y 0.02106542 0.00270720 -0.04969696 0.03362501 -0.02792258 Z -0.00915255 0.03855360 0.04742296 0.01920635 0.03938289 3 C X -0.01732497 0.00030929 -0.00124522 0.01677989 0.01454564 Y -0.00630278 -0.04203036 0.11755211 -0.02983959 0.04623482 Z -0.08386210 0.00042254 0.00196164 -0.01773443 -0.01362416 4 C X -0.03661521 -0.00693804 0.00287086 -0.00497301 0.01375684 Y -0.03241854 0.00408720 -0.04699172 0.01818212 -0.04207710 Z -0.02539381 -0.03539104 -0.05049109 0.03807803 0.00926386 5 C X 0.00584136 -0.00252076 0.00576429 -0.01591199 -0.00194906 Y 0.02044417 -0.01713324 -0.01785131 -0.00498128 0.07772898 Z -0.01205799 0.08450287 0.04066165 -0.05849488 -0.08625901 6 C X 0.03806791 -0.00043583 -0.00020605 -0.00419432 -0.00338292 Y 0.00072198 -0.07989839 0.05402402 0.08688554 -0.09403651 Z 0.01362187 0.00035420 -0.00370826 0.04130120 0.03573154 7 H X -0.00246269 0.06703757 -0.01983367 -0.01402598 0.00586374 Y 0.11659096 0.17743310 -0.06119993 0.08371973 0.12774682 Z 0.23319818 0.20720354 -0.10432145 0.21014870 0.14384683 8 H X -0.00643055 0.02592275 0.00652597 0.01882960 -0.00396600 Y -0.11981319 0.16808560 0.06615813 0.23302195 -0.06065924 Z -0.22173652 0.23233858 0.17440342 0.39523422 0.08917442 9 H X -0.02052663 -0.00402002 -0.01710783 -0.00031589 -0.01893904 Y -0.05219086 0.03816346 0.18691883 -0.02626434 0.16123334 Z 0.17463470 -0.08136000 -0.25262488 -0.13424347 -0.17045125 10 H X 0.00543043 -0.03838321 0.01427446 0.00596412 -0.02050291 Y -0.00644693 0.07519478 -0.04958973 -0.04389622 0.00984653 Z 0.00806413 -0.04892802 0.03477640 0.16075239 -0.01202850 11 C X 0.04879767 -0.00065102 -0.00038672 -0.00383314 -0.00333037 Y 0.00236455 0.01854747 -0.02738256 0.00620470 -0.01000221 Z 0.00760082 -0.00054795 -0.00028893 -0.00340036 -0.00511821 12 H X 0.00978023 0.00002505 -0.00229237 0.02317269 0.01950752 Y 0.03502763 0.12906782 -0.48060232 0.14170668 -0.21072160 Z 0.55040802 -0.00731755 -0.01269821 0.05780381 0.04313505 13 H X -0.02237524 0.00396437 0.01872809 -0.01766539 0.00366390 Y 0.06991650 0.03499935 0.19373883 -0.13777952 0.06926564 Z 0.22445374 0.07092143 0.26941848 -0.16608141 -0.08880218 14 H X 0.00851599 0.03817193 -0.01216305 -0.02020733 0.01110968 Y 0.05685553 0.07068816 -0.05597730 -0.00954578 0.04210008 Z 0.09508608 0.04254227 -0.05612830 0.00544688 0.15833837 15 H X -0.00936989 -0.06871263 0.01997305 0.00742038 -0.01177464 Y -0.14250154 0.17775156 -0.04000906 -0.14598138 -0.07120397 Z 0.30034468 -0.20985251 0.06636353 0.18297820 0.19653631 16 H X -0.00932126 -0.02497916 -0.00767022 -0.00164007 0.01872350 Y 0.12948736 0.16679853 0.08341459 0.02935263 -0.23453617 Z -0.24148726 -0.22214559 -0.21472942 0.12883906 0.36441868 17 H X 0.04322420 -0.00049217 -0.00010077 -0.00278847 -0.00233943 Y -0.02250967 0.04090408 -0.22009869 -0.33987193 0.37059524 Z 0.08573174 -0.00211393 0.00639024 -0.05155161 -0.04588975 18 H X 0.02882488 -0.00010582 0.00048621 0.03200407 0.02611382 Y 0.00498825 0.54646189 -0.02485348 -0.13676782 0.14937238 Z 0.01348022 0.00030370 -0.00339809 0.05356545 0.04565313 19 H X -0.11751915 -0.00898126 0.04899271 -0.00051829 0.02205064 Y -0.01347135 -0.01182527 0.02657808 0.01405987 0.03044242 Z 0.11036898 -0.03954031 0.04345623 0.01457919 0.04615907 20 H X -0.11630118 0.01094156 -0.04770219 0.01756148 -0.01038165 Y 0.00964976 -0.01389303 0.02719833 -0.02585395 -0.01094562 Z 0.12210450 0.03970216 -0.04715239 0.03821978 0.00994029 21 H X 0.03529919 -0.00022780 -0.00027713 -0.00046455 0.00035631 Y -0.00528978 -0.04846996 0.12755998 -0.02638082 0.04454424 Z -0.04362076 0.00267331 0.00069285 0.02135511 0.02716696 TRANS. SAYVETZ X -0.00132478 0.00046370 -0.00239467 -0.00070614 0.00056709 Y -0.00128898 0.00099666 0.00210908 -0.00161564 0.00273501 Z -0.00031505 -0.00332615 -0.00437456 0.00228573 -0.00018029 TOTAL 0.00187504 0.00350309 0.00541474 0.00288678 0.00279900 ROT. SAYVETZ X -0.00863928 -0.00753419 0.00488709 -0.01413051 0.00812512 Y -0.00127288 -0.00156272 -0.00082948 0.00279236 -0.00391327 Z 0.00301333 0.00214112 0.00452042 0.00152218 0.00040411 TOTAL 0.00923783 0.00798690 0.00670864 0.01448398 0.00902744 41 42 43 44 45 FREQUENCY: 1406.36 1419.56 1488.66 1495.34 1497.68 REDUCED MASS: 1.70602 1.24706 1.08831 1.10030 1.09977 IR INTENSITY: 0.02201 0.11096 0.00563 0.05612 0.10774 1 C X 0.00435114 -0.00123455 0.01312941 -0.00409368 0.03131892 Y 0.02563296 0.01123117 0.00564479 -0.00266851 0.04009327 Z 0.00460976 0.00613418 -0.00984240 -0.00394340 -0.03028354 2 C X -0.00063049 0.00393473 0.03147119 0.02216139 -0.00740884 Y -0.04477204 -0.01292466 -0.03222538 -0.03511134 0.01699865 Z 0.08642255 0.01654134 -0.02781630 -0.00301061 0.00994433 3 C X -0.00802562 -0.00616007 -0.00012996 0.00219752 0.00003505 Y 0.00061609 -0.00092350 -0.00854383 0.00024924 -0.00789303 Z -0.11984402 0.00816967 -0.00025760 -0.01964650 -0.00026424 4 C X 0.00040411 0.00363902 -0.03193411 0.02105636 0.01060944 Y 0.04508173 0.01450304 -0.03237498 0.03366019 0.02063008 Z 0.08753054 0.01804829 0.02786962 -0.00150451 -0.01170397 5 C X 0.00419457 -0.00120236 -0.01264958 -0.00329644 -0.02828990 Y -0.02466609 -0.01234076 0.00500836 0.00199585 0.03618257 Z 0.00298953 0.00553336 0.01080178 -0.00528704 0.02810995 6 C X -0.00693015 -0.00312408 0.00053020 -0.04039092 0.00060372 Y -0.00083958 0.00149941 0.01685672 -0.00069368 -0.00024644 Z -0.00031683 -0.00172017 0.00047483 -0.04720196 0.00017661 7 H X -0.00361457 0.00837531 -0.15562278 0.04148216 -0.43993166 Y -0.06324238 -0.02940064 -0.05674909 0.00310223 -0.11101109 Z -0.15413617 -0.07641484 0.02715012 -0.03515433 0.10129132 8 H X 0.00721795 0.00013223 0.02094682 -0.00350302 0.05519498 Y -0.01799670 0.00218129 -0.12036104 0.05318932 -0.39486450 Z 0.00682378 0.00554187 0.10270129 0.01276270 0.23924208 9 H X -0.01732329 0.00181188 0.05069599 0.03241814 -0.01381606 Y 0.07494564 -0.00111305 0.35890603 0.29325227 -0.13150342 Z -0.22390715 -0.06255240 0.23007186 0.11021071 -0.06175111 10 H X 0.03192737 0.02187052 -0.41346080 -0.29950846 0.13400810 Y 0.15028520 0.02983833 0.11058301 0.09497825 -0.02112334 Z -0.29880374 -0.08138834 0.09428337 0.03420028 -0.03691005 11 C X 0.01302058 0.03437464 0.00035938 -0.00071501 -0.00025646 Y -0.00026394 0.00020736 0.01093334 0.00027111 0.00445208 Z 0.04566825 -0.12163563 0.00027307 -0.00066672 0.00001119 12 H X 0.01061156 -0.01108353 -0.00013942 0.00357358 0.00006598 Y -0.00377218 0.00374951 0.05394915 0.00006140 0.02744465 Z 0.34435514 -0.01479709 -0.00041420 0.03592655 -0.00198809 13 H X -0.01668766 0.00128519 -0.05120427 0.03045543 0.01922307 Y -0.07799274 -0.00514875 0.36540530 -0.28000350 -0.16964561 Z -0.22764668 -0.06594599 -0.23134084 0.09949803 0.08439949 14 H X 0.02858674 0.02001138 0.41980673 -0.28359584 -0.17627425 Y -0.15211924 -0.03147024 0.11188813 -0.09118893 -0.03461347 Z -0.29791626 -0.08397501 -0.09765031 0.03087387 0.04355248 15 H X -0.00347500 0.00970123 0.15266472 0.02917547 0.39840780 Y 0.06317624 0.02737073 -0.05476146 0.00013635 -0.09837128 Z -0.15421401 -0.07646025 -0.02788555 -0.03234506 -0.09436620 16 H X 0.00761687 0.00029291 -0.02050083 -0.00196663 -0.04975065 Y 0.01144872 -0.00162159 -0.11613798 -0.04298747 -0.35565601 Z 0.01463537 0.00429145 -0.10439968 0.02036455 -0.21835174 17 H X -0.01288730 -0.00521896 0.00024148 -0.01993518 0.00040445 Y 0.00396624 -0.00335703 -0.06419048 0.00156601 -0.01974874 Z -0.07091136 -0.02489716 -0.00692547 0.49905105 -0.00743646 18 H X -0.05029420 -0.02075793 -0.00705414 0.49283751 -0.00707156 Y -0.00004126 -0.00392591 -0.01599751 0.00016606 0.03455863 Z -0.01793248 -0.00864513 -0.00201817 0.12671505 -0.00269459 19 H X -0.02769356 -0.22839221 -0.08719220 0.00512494 -0.01499038 Y -0.06666115 0.17525299 -0.01413402 0.02211229 -0.00251193 Z -0.04416024 0.40253987 0.02918203 0.03439923 0.00200011 20 H X -0.02814914 -0.22668234 0.08152768 0.01084666 0.01722320 Y 0.06754461 -0.17560284 -0.00911044 -0.02261342 -0.00499707 Z -0.04638093 0.40246662 -0.03299190 0.03164239 0.00011775 21 H X 0.00058305 0.06894919 0.00030606 -0.00000493 -0.00022322 Y 0.00082911 -0.00170783 -0.13559853 -0.00440353 -0.02970141 Z -0.10617342 0.50077378 0.00215602 -0.00122669 -0.00031827 TRANS. SAYVETZ X 0.00245270 0.00020804 0.00026301 0.00072324 0.00120617 Y -0.00023579 -0.00004725 0.00051624 0.00001588 0.00059702 Z -0.00163844 -0.00018940 -0.00018673 -0.00064446 -0.00096321 TOTAL 0.00295902 0.00028528 0.00060872 0.00096884 0.00165500 ROT. SAYVETZ X 0.01327514 -0.00131790 0.00853604 0.00823849 0.00541348 Y -0.00995141 -0.00157260 0.00304263 -0.00278040 -0.00282518 Z 0.00252700 0.00330724 -0.00429346 -0.00310491 -0.00245456 TOTAL 0.01678230 0.00389201 0.01002773 0.00923276 0.00658120 46 47 48 49 50 FREQUENCY: 1500.67 1513.97 1515.89 1516.90 3024.33 REDUCED MASS: 1.07966 1.08129 1.06582 1.05981 1.07707 IR INTENSITY: 0.28739 0.04123 0.21125 0.09815 0.05388 1 C X 0.02308027 0.01490668 0.01206564 0.00537971 0.00001168 Y 0.02811205 0.02567634 0.02133303 0.00076335 0.00228710 Z -0.00952385 -0.01390450 -0.00612454 -0.00217377 -0.00069235 2 C X 0.01761322 -0.01314067 -0.00857666 0.00465409 0.02483329 Y -0.02064571 0.02035288 0.01482732 0.00444436 -0.00859312 Z -0.01534879 0.00681327 0.01024200 -0.00696914 -0.00566548 3 C X -0.00007675 0.01348053 -0.02011286 -0.00075083 -0.06636901 Y 0.00094621 -0.00114984 0.00051994 -0.04440215 0.00005986 Z -0.00609360 0.01872987 -0.00226091 -0.00048581 0.00254910 4 C X 0.01652723 -0.01307366 -0.00891918 -0.00418247 0.02391173 Y 0.01846058 -0.01954935 -0.01474754 0.00544784 0.00814823 Z -0.01395208 0.00760080 0.01130074 0.00688833 -0.00535067 5 C X 0.02720987 0.01472441 0.01218509 -0.00548310 0.00031255 Y -0.03330946 -0.02584207 -0.02116198 0.00064764 -0.00230749 Z -0.01378755 -0.01453710 -0.00672504 0.00293805 -0.00075470 6 C X 0.02104313 -0.01959148 -0.01504394 -0.00004291 -0.00220366 Y 0.00024235 0.00004493 0.00007738 0.00186167 0.00000247 Z 0.01797514 -0.03336294 -0.02393851 -0.00007299 -0.00062441 7 H X -0.31136862 -0.24733622 -0.16350818 -0.04110644 0.01324736 Y -0.09761193 -0.06226319 -0.04683510 -0.00759732 -0.02552488 Z 0.05741802 0.04808655 0.01744174 0.02241913 0.01126775 8 H X 0.03892247 0.02931799 0.02086395 0.00675438 -0.00884727 Y -0.29565751 -0.22518886 -0.15376917 -0.03103015 0.00063039 Z 0.14174504 0.12368925 0.06810524 0.01609932 -0.00173489 9 H X 0.03201700 -0.02201779 -0.01807003 0.00670368 -0.35126390 Y 0.22128818 -0.15341676 -0.17369875 0.04877777 0.00854919 Z 0.14246197 -0.09383190 -0.06066417 0.06289904 0.02569767 10 H X -0.24894589 0.17991789 0.16682459 -0.08257932 0.04520989 Y 0.07431466 -0.05289422 -0.02930752 0.04304361 0.08763555 Z 0.04387863 -0.01812289 -0.06249805 -0.00376494 0.04498798 11 C X -0.00327835 0.02631352 -0.03855585 -0.00132735 0.00522626 Y -0.00036900 -0.00097236 0.00112647 -0.04718406 -0.00001641 Z -0.00184810 0.00645170 -0.01227576 -0.00055505 0.00201939 12 H X 0.00171794 0.01382781 -0.02064030 -0.00073769 0.80759965 Y -0.00288466 0.00200053 -0.00007349 0.07569008 -0.00013307 Z -0.00870156 -0.06118894 0.02526618 0.00228551 -0.03628741 13 H X 0.03006853 -0.02212417 -0.01870804 -0.00609087 -0.33803055 Y -0.20403087 0.15210649 0.17213727 0.04673820 -0.00829175 Z 0.13495596 -0.09635974 -0.06215878 -0.05952954 0.02472624 14 H X -0.23138768 0.18061911 0.16633998 0.07878735 0.04289440 Y -0.07199911 0.05337912 0.02792777 0.04117052 -0.08308504 Z 0.03797456 -0.01822104 -0.06380690 0.00142083 0.04251799 15 H X -0.36555982 -0.24665696 -0.16233342 0.04463097 0.01335463 Y 0.11042932 0.06224881 0.04615594 -0.00742893 0.02554748 Z 0.07043442 0.04629142 0.01728577 -0.02524810 0.01133543 16 H X 0.04616213 0.02934875 0.02106162 -0.00715885 -0.01298079 Y 0.34397364 0.22525679 0.15264468 -0.03370806 -0.00052507 Z 0.17184234 0.12521938 0.06799834 -0.01902380 -0.00145443 17 H X 0.01210050 -0.01035387 -0.00888771 -0.00007430 0.02896338 Y 0.00151649 0.00041760 0.00021310 -0.01191063 -0.00001762 Z -0.25747432 0.29242836 0.20622153 0.00021349 -0.00104279 18 H X -0.25346656 0.28214823 0.20051406 -0.00003669 -0.00401138 Y -0.00330409 -0.00056143 -0.00074733 0.00361631 -0.00003556 Z -0.07537944 0.06287355 0.04450331 -0.00012376 0.00686584 19 H X 0.01959751 -0.22993426 0.32029426 0.44290392 -0.01347357 Y 0.02579669 -0.21974744 0.29131644 0.05960487 0.03383216 Z 0.02736107 -0.19378829 0.23897536 -0.17988286 -0.01479200 20 H X 0.01778180 -0.24923304 0.33961696 -0.41911144 -0.01337847 Y -0.02517613 0.22203486 -0.29366453 0.03710192 -0.03363041 Z 0.02673458 -0.18518716 0.23063012 0.19935631 -0.01475013 21 H X -0.00244129 0.03189251 -0.04555062 -0.00149639 -0.03919233 Y 0.00186262 0.01486662 -0.01524253 0.66913811 0.00000544 Z -0.00647469 0.23334303 -0.31233727 -0.01143150 0.00404065 TRANS. SAYVETZ X 0.00111568 0.00065242 0.00056696 0.00052137 0.00009625 Y 0.00037598 0.00110794 0.00057276 -0.00054753 -0.00003670 Z -0.00020379 0.00080023 0.00035573 0.00056917 -0.00005833 TOTAL 0.00119484 0.00151445 0.00088093 0.00094634 0.00011838 ROT. SAYVETZ X -0.00104369 -0.00294859 0.00223171 -0.00342417 0.00141377 Y -0.00064779 0.00234873 0.00073408 0.00085632 0.00030862 Z -0.00161648 0.00035269 0.00287250 0.00438910 0.00086293 TOTAL 0.00203026 0.00378617 0.00371088 0.00563226 0.00168483 51 52 53 54 55 FREQUENCY: 3031.68 3038.44 3046.73 3047.71 3049.26 REDUCED MASS: 1.06221 1.06687 1.06585 1.06190 1.05924 IR INTENSITY: 0.56953 0.92518 0.69622 0.40825 0.83115 1 C X 0.00723085 0.00753896 0.02778016 0.03739006 0.02060510 Y -0.00112953 -0.00131926 0.01214229 0.02613992 0.02239309 Z -0.00055322 -0.00027488 -0.00740178 -0.01712632 -0.01440932 2 C X -0.03817113 -0.02777271 -0.00268207 -0.00305249 -0.00398659 Y 0.02334787 0.02382422 -0.00472247 -0.00795248 -0.00563282 Z 0.01627369 0.01578413 -0.00188655 -0.00374154 -0.00274456 3 C X -0.00094256 -0.04006419 0.00434798 -0.00001070 0.00154357 Y -0.00088221 0.00001826 -0.00000904 -0.00050128 0.00007528 Z 0.00001261 0.00331008 -0.00019929 -0.00002614 -0.00008474 4 C X 0.03835534 -0.02814442 -0.00311416 0.00263737 -0.00418390 Y 0.02336560 -0.02404151 0.00499463 -0.00743367 0.00615702 Z -0.01632563 0.01595379 -0.00194992 0.00349527 -0.00306873 5 C X -0.00705262 0.00748838 0.02922519 -0.03511714 0.02241464 Y -0.00119829 0.00141475 -0.01301610 0.02450744 -0.02370563 Z 0.00054165 -0.00023313 -0.00806228 0.01611135 -0.01520134 6 C X -0.00013782 0.00019745 -0.04796319 -0.00028295 0.02853829 Y -0.00057780 -0.00001268 -0.00000910 -0.00125705 0.00008128 Z -0.00011262 0.00048398 -0.02223738 0.00040110 0.03239166 7 H X -0.00645213 -0.00770175 0.06119907 0.14579716 0.12638357 Y 0.01833668 0.02135841 -0.12252279 -0.29205191 -0.25988808 Z -0.00703217 -0.00958524 0.06273405 0.15959343 0.14371553 8 H X -0.08286734 -0.08267969 -0.39747927 -0.59182859 -0.37235059 Y -0.00406553 -0.00379285 -0.01245071 -0.01258320 -0.00721831 Z 0.00658405 0.00474502 0.02818937 0.04042946 0.02319056 9 H X 0.59079949 0.46158701 0.01018191 -0.00444976 0.01779322 Y -0.00975725 -0.00843381 -0.00193446 -0.00302284 -0.00259986 Z -0.04106697 -0.02943357 -0.00312889 -0.00129956 -0.00106031 10 H X -0.13250111 -0.13196184 0.02640121 0.04406491 0.03095611 Y -0.26443422 -0.27293490 0.05662572 0.09745419 0.07007453 Z -0.14771848 -0.15303255 0.02866880 0.05134480 0.03748897 11 C X 0.00009302 0.00756194 0.00025435 -0.00027140 0.00003573 Y -0.00042743 0.00006239 0.00003118 0.00073698 0.00000417 Z 0.00010723 -0.00564024 -0.00212659 0.00084011 -0.00053070 12 H X 0.01114480 0.47457012 -0.05422006 0.00027103 -0.02084171 Y 0.00138375 -0.00005827 -0.00003803 0.00214552 -0.00007784 Z -0.00049728 -0.02300468 0.00180706 -0.00004455 0.00003544 13 H X -0.59262275 0.46764412 0.01430392 0.00655833 0.01714141 Y -0.00986832 0.00852413 0.00209725 -0.00282565 0.00270429 Z 0.04117327 -0.02978341 -0.00354959 0.00102360 -0.00120146 14 H X 0.13243878 -0.13334667 0.02781924 -0.04109420 0.03413422 Y -0.26430756 0.27566645 -0.05988063 0.09105973 -0.07694164 Z 0.14759255 -0.15450395 0.03043617 -0.04782088 0.04129139 15 H X 0.00681485 -0.00823725 0.06647172 -0.13670246 0.13337732 Y 0.01890554 -0.02250470 0.13288227 -0.27388932 0.27383895 Z 0.00728961 -0.01026077 0.06835840 -0.14972871 0.15134382 16 H X 0.08008748 -0.08147673 -0.42027037 0.55537686 -0.40092531 Y -0.00400832 0.00379438 0.01293375 -0.01169420 0.00781336 Z -0.00645537 0.00471965 0.02971412 -0.03809507 0.02513712 17 H X 0.00247908 -0.00284768 0.67141862 0.00187616 -0.47232352 Y 0.00228428 -0.00002047 0.00004848 -0.00047984 -0.00000862 Z -0.00007288 0.00188796 -0.01432175 0.00014134 0.01673873 18 H X -0.00066952 0.00392534 -0.09505213 0.00168228 0.13460197 Y 0.00200015 0.00000611 -0.00010608 0.00512964 -0.00012809 Z 0.00218376 -0.00753403 0.26830466 -0.00532816 -0.40048856 19 H X -0.00090666 0.02332472 0.00965193 -0.00203739 0.00264088 Y 0.00448239 -0.04818172 -0.02137995 0.00512733 -0.00543067 Z -0.00294870 0.02588338 0.01186515 -0.00326103 0.00327265 20 H X -0.00014281 0.02294724 0.00941964 -0.00536215 0.00265241 Y 0.00195121 0.04723967 0.02085598 -0.01174508 0.00540935 Z 0.00161250 0.02535624 0.01154290 -0.00602363 0.00321662 21 H X -0.00008946 -0.13431413 -0.02310997 0.01069270 -0.00659428 Y 0.00092528 -0.00000321 0.00000986 -0.00019916 0.00000189 Z -0.00000412 0.00482391 0.00172905 -0.00059083 0.00076578 TRANS. SAYVETZ X 0.00007238 -0.00008331 0.00018463 0.00023927 0.00019649 Y -0.00015407 0.00001838 0.00013320 0.00011414 0.00007700 Z -0.00003077 0.00014630 0.00007134 -0.00021121 0.00001353 TOTAL 0.00017298 0.00016936 0.00023858 0.00033895 0.00021147 ROT. SAYVETZ X -0.00016622 0.00007428 -0.00146519 -0.00087013 0.00107062 Y -0.00007913 -0.00105514 0.00016930 -0.00077687 -0.00046478 Z 0.00011118 -0.00091544 -0.00051755 -0.00006199 -0.00028148 TOTAL 0.00021506 0.00139889 0.00156311 0.00116812 0.00120062 56 57 58 59 60 FREQUENCY: 3050.69 3093.21 3096.32 3104.22 3106.49 REDUCED MASS: 1.03555 1.09936 1.10010 1.09765 1.10272 IR INTENSITY: 0.88355 1.39332 0.55352 1.11067 0.53444 1 C X -0.00241254 -0.00325988 0.00437973 -0.02405953 -0.04559703 Y 0.00056505 0.01134811 -0.01201061 0.02742371 0.03640273 Z 0.00000930 -0.00623657 0.00642398 -0.01424175 -0.01864552 2 C X 0.00526904 0.04171856 -0.04222038 -0.00580721 -0.01306608 Y -0.00353728 0.03729013 -0.03733179 -0.00083441 -0.00545695 Z -0.00211918 0.01965287 -0.01895499 0.00017275 -0.00256956 3 C X 0.00482371 -0.00010983 -0.01319095 -0.00181857 -0.00005739 Y -0.00001445 0.00040244 0.00000975 -0.00001142 -0.00065142 Z 0.00102717 -0.00005178 -0.00059437 0.00033256 -0.00000475 4 C X 0.00553011 -0.04266627 -0.04144615 -0.00658892 0.01254743 Y 0.00332711 0.03809693 0.03645981 0.00128784 -0.00505053 Z -0.00209433 -0.02007706 -0.01847898 0.00006223 0.00239791 5 C X -0.00395703 0.00341321 0.00383503 -0.02562800 0.04531427 Y 0.00037546 0.01193124 0.01132548 -0.02850014 0.03585172 Z 0.00064025 0.00659188 0.00599089 -0.01474589 0.01841387 6 C X 0.00175204 -0.00001456 0.00809117 0.03641771 0.00099750 Y -0.00003781 -0.00071676 -0.00000324 -0.00003828 0.00030318 Z 0.00031251 0.00012813 -0.00548290 -0.05304413 -0.00119957 7 H X 0.00229649 0.05951740 -0.06221876 0.14586975 0.19966971 Y -0.00567040 -0.13222540 0.13967188 -0.33052605 -0.45615681 Z 0.00192586 0.07274797 -0.07665601 0.18011946 0.25059392 8 H X 0.02573837 -0.01337923 0.00320011 0.15337023 0.34696487 Y 0.00101172 0.00225282 -0.00257756 0.01069955 0.01836763 Z -0.00122819 0.00090269 -0.00096651 -0.01546200 -0.03110555 9 H X -0.07984783 -0.30129312 0.31459113 0.05762771 0.11849501 Y 0.00264975 0.01557992 -0.01847065 -0.00196981 -0.00376681 Z 0.00430457 0.02741648 -0.02684724 -0.00405247 -0.01081301 10 H X 0.01789092 -0.20145560 0.19936082 0.00583670 0.03163186 Y 0.03775014 -0.46258984 0.45778354 0.01527096 0.07418688 Z 0.02006327 -0.25904203 0.25465011 0.00755521 0.04141987 11 C X 0.01758794 -0.00004246 0.00707721 0.00109668 0.00009520 Y -0.00001026 -0.00239434 0.00007778 0.00001960 0.00015869 Z -0.04456058 -0.00002637 0.00168721 0.00075935 -0.00003562 12 H X -0.05677695 0.00086581 0.13808856 0.02263790 0.00046267 Y 0.00006033 0.00155340 -0.00001684 0.00004467 -0.00261758 Z 0.00007547 -0.00003374 -0.00431307 -0.00016683 -0.00006440 13 H X -0.08226497 0.30855220 0.30983537 0.06497859 -0.11434462 Y -0.00282305 0.01608650 0.01823586 0.00218245 -0.00351989 Z 0.00446045 -0.02796829 -0.02641899 -0.00468130 0.01058511 14 H X 0.01686876 0.20576410 0.19488746 0.00812878 -0.02969510 Y -0.03534246 -0.47266265 -0.44725671 -0.02076770 0.06949695 Z 0.01888195 0.26477912 0.24886568 0.01053464 -0.03888424 15 H X -0.00278294 -0.06269101 -0.05838209 0.15206564 -0.19691599 Y -0.00433425 -0.13926132 -0.13107302 0.34466564 -0.45012768 Z -0.00355324 -0.07655323 -0.07180655 0.18786910 -0.24736546 16 H X 0.04920554 0.01462348 0.00572546 0.16580149 -0.34585114 Y -0.00155244 0.00237021 0.00233614 -0.01130590 0.01821998 Z -0.00288700 -0.00099858 -0.00125595 -0.01653841 0.03078991 17 H X -0.02287258 -0.00001637 -0.06914777 -0.26176078 -0.00789454 Y -0.00001561 -0.00179180 -0.00000611 -0.00005244 0.00340899 Z 0.00005907 0.00000182 0.00130744 -0.00603471 -0.00008185 18 H X 0.00104323 0.00032663 -0.02022789 -0.18814101 -0.00420562 Y 0.00010894 0.00181238 -0.00002506 0.00003557 -0.00000677 Z -0.00343180 -0.00119027 0.07128061 0.63119729 0.01413499 19 H X 0.19451019 -0.00716091 -0.00765444 -0.00321048 0.00062446 Y -0.43977820 0.01340924 0.02417047 0.00841082 -0.00045367 Z 0.24237664 -0.00697306 -0.01000406 -0.00455326 -0.00002635 20 H X 0.19466052 0.00738630 -0.00821095 -0.00337201 -0.00044953 Y 0.43987484 0.01388060 -0.02524987 -0.00879334 -0.00027002 Z 0.24248982 0.00722639 -0.01049541 -0.00481893 0.00013925 21 H X -0.59814055 0.00026790 -0.06502684 -0.00550547 -0.00122623 Y 0.00007998 -0.00095869 0.00004538 0.00000035 0.00040040 Z 0.03350003 -0.00002753 0.00268166 -0.00009238 0.00006920 TRANS. SAYVETZ X -0.00001664 -0.00013880 -0.00002654 0.00013254 0.00005125 Y -0.00002924 0.00000799 0.00003111 0.00011931 0.00011622 Z -0.00002267 0.00006301 -0.00014940 -0.00006424 -0.00017581 TOTAL 0.00004057 0.00015264 0.00015489 0.00018954 0.00021690 ROT. SAYVETZ X -0.00122153 -0.00028830 -0.00109814 0.00317253 -0.00082504 Y -0.00028527 0.00043291 -0.00031262 0.00004976 0.00012878 Z 0.00022356 -0.00005293 -0.00008395 -0.00106722 0.00044247 TOTAL 0.00127416 0.00052281 0.00114486 0.00334759 0.00094501 61 62 63 FREQUENCY: 3113.65 3137.43 3143.72 REDUCED MASS: 1.10502 1.10132 1.10197 IR INTENSITY: 1.68618 0.95318 0.69657 1 C X 0.03825203 0.00137398 -0.00034745 Y -0.02301494 -0.00067046 0.00006372 Z 0.01073126 0.00018737 0.00008688 2 C X 0.01225721 0.00368758 0.00109147 Y 0.00524440 0.00252797 0.00080083 Z 0.00271656 0.00109512 0.00048239 3 C X 0.00369208 0.00958142 -0.00000096 Y 0.00002206 0.00001292 0.00165330 Z -0.00011875 -0.00028188 0.00002568 4 C X 0.01205794 0.00351808 -0.00099908 Y -0.00521646 -0.00239866 0.00084024 Z 0.00270004 0.00099781 -0.00054734 5 C X 0.03757132 0.00142753 0.00022980 Y 0.02255960 0.00059620 0.00008346 Z 0.01050788 0.00018604 -0.00003936 6 C X 0.04581056 0.00094117 -0.00003075 Y -0.00001597 -0.00000629 0.00001724 Z -0.03698219 -0.00059776 0.00005234 7 H X -0.12757927 -0.00332662 0.00069367 Y 0.29271215 0.00747504 -0.00146560 Z -0.15991199 -0.00390223 0.00053712 8 H X -0.32771850 -0.01467057 0.00288465 Y -0.01832377 -0.00066627 0.00020668 Z 0.02610756 0.00216423 -0.00040596 9 H X -0.11492899 -0.03537303 -0.00477501 Y 0.00502171 0.00361896 0.00014240 Z 0.01183036 0.00083225 0.00122867 10 H X -0.03091645 -0.01245076 -0.00591307 Y -0.07057202 -0.03081211 -0.01541318 Z -0.03994127 -0.01613313 -0.00602679 11 C X -0.00395979 0.08264252 -0.00032152 Y 0.00004274 0.00032804 0.08811801 Z -0.00154455 0.02747602 -0.00012015 12 H X -0.04366417 -0.09515465 0.00009976 Y 0.00003284 0.00001721 -0.00095234 Z -0.00041696 0.00541366 -0.00003043 13 H X -0.11296715 -0.03393429 0.00378624 Y -0.00496273 -0.00354259 0.00009245 Z 0.01162934 0.00073174 -0.00118952 14 H X -0.03072751 -0.01189316 0.00593715 Y 0.06997847 0.02952400 -0.01544229 Z -0.03962694 -0.01541396 0.00610790 15 H X -0.12492090 -0.00312522 -0.00067887 Y -0.28673324 -0.00696357 -0.00140621 Z -0.15663210 -0.00363955 -0.00048112 16 H X -0.32254480 -0.01505001 -0.00172320 Y 0.01805579 0.00071548 0.00011335 Z 0.02559381 0.00221020 0.00028786 17 H X -0.41222512 -0.00905137 0.00015366 Y -0.00004788 -0.00000378 -0.00008447 Z -0.00260198 -0.00036657 0.00000983 18 H X -0.13187963 -0.00218404 0.00022168 Y 0.00000026 -0.00000871 -0.00052091 Z 0.44855757 0.00725429 -0.00070077 19 H X 0.00690233 -0.12992628 0.24293625 Y -0.01862706 0.34503419 -0.53971658 Z 0.00987080 -0.19014316 0.31820122 20 H X 0.00661444 -0.13187828 -0.24198655 Y 0.01795358 -0.34919698 -0.53682717 Z 0.00946382 -0.19263858 -0.31664873 21 H X 0.03184071 -0.73045290 0.00287012 Y 0.00000624 0.00016733 0.02094093 Z -0.00114437 0.05761104 -0.00020414 TRANS. SAYVETZ X -0.00011298 -0.00001658 -0.00000003 Y -0.00001324 -0.00000169 0.00005684 Z 0.00001788 0.00002537 -0.00002427 TOTAL 0.00011514 0.00003036 0.00006181 ROT. SAYVETZ X -0.00002030 0.00064498 0.00126803 Y 0.00045360 -0.00052991 -0.00003951 Z 0.00072392 -0.00094408 0.00007678 TOTAL 0.00085453 0.00126020 0.00127097 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 427.60095 823.34499 1131.64725 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 4.21676 2.18996 1.59333 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.199889 HARTREE/MOLECULE 43870.580595 CM**-1/MOLECULE 125.432410 KCAL/MOL 524.809204 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 3.81962E+07 17.458248 ROT. 2.25947E+05 12.328057 VIB. 1.32268E+01 2.582242 TOT. 1.14151E+14 32.368547 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -43.278 12.472 20.786 165.941 ROT. 3.718 3.718 -30.561 12.472 12.472 114.972 VIB. 536.057 536.057 518.408 93.325 93.325 59.196 TOTAL 543.494 545.973 444.569 118.268 126.582 340.110 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -10.344 2.981 4.968 39.661 ROT. 0.889 0.889 -7.304 2.981 2.981 27.479 VIB. 128.121 128.121 123.902 22.305 22.305 14.148 TOTAL 129.898 130.491 106.255 28.267 30.254 81.288 ......END OF NORMAL COORDINATE ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 12811.8 SECONDS ( 213.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 12445.2 SECONDS ( 207.4 MIN) CPU UTILIZATION: STEP = 48.49%, TOTAL = 102.95% RANK 0 I/O STATISTICS: DATA READ TOTAL = 1677883.180 MB, DATA WRITTEN TOTAL = 174531.391 MB OVERALL I/O STATISTICS: DATA READ TOTAL = 5025990.030 MB, DATA WRITTEN TOTAL = 517816.506 MB OVERALL TIMING STATISTICS: GLOBAL CPU TIME ELAPSED = 38366.2 SECONDS ( 639.4 MIN) RANK 0 WALL CLOCK TIME = 12445.2 SECONDS ( 207.4 MIN) JOB CPU UTILIZATION: TOTAL = 308.28%, PER RANK AVERAGE = 102.76% 4616173 WORDS OF DYNAMIC MEMORY USED 1599085 BYTES OF HEAP MEMORY USED, 154487 BYTES REMAIN IN USE EXECUTION OF FIREFLY TERMINATED NORMALLY 20:39:12 25-JUL-2017