****************************************************** *Firefly (PC GAMESS) version 7.1.G, build number 5618* * Compiled on Thursday, 26-11-2009, 20:43:46 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2009 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 may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON GAMESS (US) VERSION 6 JUN 1999, * * GAMESS (US) 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) * ****************************************************** Pentium 4 / Linux Firefly version running under Linux. Running on Intel CPU: Brand ID 0, Family 15, Model 4, Stepping 1 CPU Brand String : Intel(R) Pentium(R) 4 CPU 2.40GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3 Data cache size : L1 16 KB, L2 1024 KB, L3 0 KB Operating System successfully passed SSE support test. PARALLEL VERSION (MPICH) RUNNING IN SERIAL MODE USING SINGLE PROCESS WARNING! YOU ARE USING OUTDATED VERSION OF THE FIREFLY! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY BEGUN 2:41:59 LT 19-JUN-2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD># Xaiza L. Aniban INPUT CARD> INPUT CARD> $CONTRL ICHARG=0 MULT=1 RUNTYP=ENERGY SCFTYP=RHF INPUT CARD> EXETYP=RUN MPLEVL=4 COORD=cart MAXIT=100 INPUT CARD> DFTTYP=None ECP=None INTTYP=POPLE LOCAL=NONE INPUT CARD> MOLPLT=.T. PLTORB=.T. AIMPAC=.F. NOSYM=0 INPUT CARD> FSTINT=.T. REORDR=.T. GENCON=.T. NPRINT=7 INPUT CARD> $END INPUT CARD> $SYSTEM TIMLIM=525600 MWORDS=200 FASTF=.T. KDIAG=0 $END INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 INPUT CARD> NFFUNC=0 DIFFSP=.T. DIFFS=.T. INPUT CARD> $END INPUT CARD> $SCF DAMP=.false. DEM=.false. DIIS=.false. DIRSCF=.true. INPUT CARD> EXTRAP=.true. RSTRCT=.false. SHIFT=.false. SOSCF=.true. INPUT CARD> $END INPUT CARD> $CUBE CUBE=.T. MESH=COARSE INPUT CARD> $END INPUT CARD> $STATPT METHOD=GDIIS NSTEP=200 hssend=.t. nprt=0 NPUN=0 PURIFY=.t. INPUT CARD> OPTTOL=1E-5 ITBMAT=100 NOREG=5 INPUT CARD> $END INPUT CARD> $FORCE TEMP=298.15 INPUT CARD> $END INPUT CARD> $GUESS GUESS=HUCKEL KDIAG=0 INPUT CARD> $END INPUT CARD> $MP4 SDTQ=.TRUE. INPUT CARD> $END INPUT CARD> $DATA INPUT CARD>Testing input, reactant cis INPUT CARD>C1 INPUT CARD> H 1.0 3.3354580663 -1.7094811071 0.8875187632 INPUT CARD> H 1.0 -1.0817818935 2.7184117577 0.4370586321 INPUT CARD> H 1.0 1.1148233172 -0.4569631463 1.2850100228 INPUT CARD> C 6.0 1.6772052019 -0.4456184350 0.3520466708 INPUT CARD> C 6.0 2.5894108342 -1.6040326258 0.0920505366 INPUT CARD> C 6.0 -0.6336650687 1.7442149053 0.2357030913 INPUT CARD> H 1.0 1.0819758609 2.7183014738 -0.4367776468 INPUT CARD> C 6.0 0.6337403606 1.7441498733 -0.2355646695 INPUT CARD> H 1.0 3.1172618441 -1.4833980037 -0.8583650415 INPUT CARD> C 6.0 1.5050913790 0.5878661776 -0.4904980841 INPUT CARD> H 1.0 -2.0974830993 0.6178278729 1.4075683330 INPUT CARD> H 1.0 2.0974411969 0.6177047023 -1.4075533065 INPUT CARD> C 6.0 -1.5050928428 0.5879721362 0.4905458555 INPUT CARD> H 1.0 2.0288968674 -2.5453734936 0.0536312338 INPUT CARD> H 1.0 -3.1173794625 -1.4833027649 0.8583182102 INPUT CARD> C 6.0 -1.6772019514 -0.4454951207 -0.3520210343 INPUT CARD> H 1.0 -1.1148197139 -0.4568326170 -1.2849874207 INPUT CARD> C 6.0 -2.5895125824 -1.6038610128 -0.0920973766 INPUT CARD> H 1.0 -3.3355371094 -1.7092839809 -0.8875925825 INPUT CARD> H 1.0 -2.0290646490 -2.5452329259 -0.0536886182 INPUT CARD> $END 200000000 WORDS OF MEMORY AVAILABLE Warning: running without fastdiag runtime extension! Creating thread pool to serve up to 128 threads. BASIS OPTIONS ------------- GBASIS=N311 IGAUSS= 6 POLAR=POPN311 NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 1 DIFFS= T RUN TITLE --------- Testing input, reactant cis THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 208.280 IYY= 377.558 IZZ= 543.825 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 6.2794925377 3.2479578387 -1.7641010322 H 1.0 -2.0556924141 -5.1191570273 -0.7974232022 H 1.0 2.0730274133 0.8812027882 -2.4571641863 C 6.0 3.1600166555 0.8597704415 -0.7089607551 C 6.0 4.8905496506 3.0487952631 -0.2415547012 C 6.0 -1.2036216388 -3.2782175432 -0.4287012103 H 1.0 2.0556280624 -5.1190778679 0.7972715468 C 6.0 1.2034958087 -3.2781726348 0.4287104020 H 1.0 5.9127376819 2.8208387580 1.5405327872 C 6.0 2.8566998628 -1.0931707826 0.8876163570 H 1.0 -4.0000584426 -1.1495998744 -2.6048634185 H 1.0 3.9998982877 -1.1495547322 2.6049797543 C 6.0 -2.8567795886 -1.0931780323 -0.8875663696 H 1.0 3.8325121372 4.8277199135 -0.1543881067 H 1.0 -5.9126962618 2.8210761903 -1.5405383577 C 6.0 -3.1599181699 0.8598534022 0.7089340193 H 1.0 -2.0729263303 0.8812842128 2.4571418754 C 6.0 -4.8904585541 3.0489081178 0.2415349139 H 1.0 -6.2793406214 3.2482347993 1.7641195493 H 1.0 -3.8323918522 4.8277947379 0.1542820974 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H H H C 1 H 0.0000000 6.2706585 2.5803138 * 2.1526453 * 2 H 6.2706585 0.0000000 3.9531129 4.1988479 3 H 2.5803138 * 3.9531129 0.0000000 1.0894139 * 4 C 2.1526453 * 4.1988479 1.0894139 * 0.0000000 5 C 1.0956622 * 5.6815677 2.2166030 * 1.4972109 * 6 C 5.3015864 1.0910601 * 3.0005735 3.1857538 7 H 5.1417119 2.3335461 * 3.6121928 3.3146540 8 C 4.5263851 2.0843764 * 2.7181771 * 2.4958348 * 9 H 1.7739316 * 6.0799092 3.1076334 2.1484520 * 10 C 3.2445303 3.4772833 2.0967610 * 1.3444684 * 11 H 5.9332679 2.5270518 * 3.3895588 4.0611964 12 H 3.4951159 4.2335591 3.0611021 2.0984391 * 13 C 5.3727844 2.1727462 * 2.9303624 * 3.3488076 14 H 1.7610186 * 6.1262365 2.5910002 * 2.1498163 * 15 H 6.4568662 4.6878057 4.3757261 4.9316470 16 C 5.3160963 3.3147366 3.2365734 3.4275004 17 H 5.1082173 3.6123000 3.4023808 3.2365737 18 C 6.0063367 4.6081775 4.1150825 4.4433850 19 H 6.9031295 5.1418482 5.1082499 5.3161209 20 H 5.5102138 5.3706734 4.0046244 4.2789529 C C H C 1 H 1.0956622 * 5.3015864 5.1417119 4.5263851 2 H 5.6815677 1.0910601 * 2.3335461 * 2.0843764 * 3 H 2.2166030 * 3.0005735 3.6121928 2.7181771 * 4 C 1.4972109 * 3.1857538 3.3146540 2.4958348 * 5 C 0.0000000 4.6496899 4.6081006 3.8913114 6 C 4.6496899 0.0000000 2.0843461 * 1.3521871 * 7 H 4.6081006 2.0843461 * 0.0000000 1.0910422 * 8 C 3.8913114 1.3521871 * 1.0910422 * 0.0000000 9 H 1.0938323 * 5.0679308 4.6876864 4.1198088 10 C 2.5138679 * 2.5374770 * 2.1727096 * 1.4701142 * 11 H 5.3510958 2.1874138 * 4.2335045 3.3805427 12 H 2.7252454 * 3.3805707 2.5270698 * 2.1874314 * 13 C 4.6613993 1.4701117 * 3.4772340 2.5374379 * 14 H 1.0962548 * 5.0520248 5.3706084 4.5199676 15 H 5.7592706 4.1198734 6.0799125 5.0679316 16 C 4.4433538 2.4958403 * 4.1987921 3.1856807 17 H 4.1150486 2.7182015 * 3.9530807 3.0005124 18 C 5.1821963 3.8913243 5.6815245 4.6496365 19 H 6.0063122 4.5264291 6.2706593 5.3015573 20 H 4.7156562 4.5199834 6.1261835 5.0519713 H C H H 1 H 1.7739316 * 3.2445303 5.9332679 3.4951159 2 H 6.0799092 3.4772833 2.5270518 * 4.2335591 3 H 3.1076334 2.0967610 * 3.3895588 3.0611021 4 C 2.1484520 * 1.3444684 * 4.0611964 2.0984391 * 5 C 1.0938323 * 2.5138679 * 5.3510958 2.7252454 * 6 C 5.0679308 2.5374770 * 2.1874138 * 3.3805707 7 H 4.6876864 2.1727096 * 4.2335045 2.5270698 * 8 C 4.1198088 1.4701142 * 3.3805427 2.1874314 * 9 H 0.0000000 2.6503877 * 6.0616144 2.3992237 * 10 C 2.6503877 * 0.0000000 4.0721121 1.0921350 * 11 H 6.0616144 4.0721121 0.0000000 5.0519600 12 H 2.3992237 * 1.0921350 * 5.0519600 0.0000000 13 C 5.2417838 3.1660158 1.0921299 * 4.0720899 14 H 1.7731518 * 3.2229862 5.3727088 3.4849422 15 H 6.4666648 5.2417824 2.3992945 * 6.0615807 16 C 4.9315829 3.3487314 2.0984391 * 4.0610926 17 H 4.3756551 2.9302804 * 3.0611075 3.3894355 18 C 5.7592492 4.6613488 2.7252508 * 5.3510106 19 H 6.4568176 5.3727337 3.4951382 5.9331685 20 H 5.3159829 4.7431394 3.4849543 5.3726320 C H H C 1 H 5.3727844 1.7610186 * 6.4568662 5.3160963 2 H 2.1727462 * 6.1262365 4.6878057 3.3147366 3 H 2.9303624 * 2.5910002 * 4.3757261 3.2365734 4 C 3.3488076 2.1498163 * 4.9316470 3.4275004 5 C 4.6613993 1.0962548 * 5.7592706 4.4433538 6 C 1.4701117 * 5.0520248 4.1198734 2.4958403 * 7 H 3.4772340 5.3706084 6.0799125 4.1987921 8 C 2.5374379 * 4.5199676 5.0679316 3.1856807 9 H 5.2417838 1.7731518 * 6.4666648 4.9315829 10 C 3.1660158 3.2229862 5.2417824 3.3487314 11 H 1.0921299 * 5.3727088 2.3992945 * 2.0984391 * 12 H 4.0720899 3.4849422 6.0615807 4.0610926 13 C 0.0000000 4.7431880 2.6504536 * 1.3444683 * 14 H 4.7431880 0.0000000 5.3159830 4.2789264 15 H 2.6504536 * 5.3159830 0.0000000 2.1485058 * 16 C 1.3444683 * 4.2789264 2.1485058 * 0.0000000 17 H 2.0967710 * 4.0046045 3.1076753 1.0894166 * 18 C 2.5138759 * 4.7156536 1.0938316 * 1.4972249 * 19 H 3.2445612 5.5101815 1.7739405 * 2.1526901 * 20 H 3.2229973 4.0593804 1.7730993 * 2.1498159 * H C H H 1 H 5.1082173 6.0063367 6.9031295 5.5102138 2 H 3.6123000 4.6081775 5.1418482 5.3706734 3 H 3.4023808 4.1150825 5.1082499 4.0046244 4 C 3.2365737 4.4433850 5.3161209 4.2789529 5 C 4.1150486 5.1821963 6.0063122 4.7156562 6 C 2.7182015 * 3.8913243 4.5264291 4.5199834 7 H 3.9530807 5.6815245 6.2706593 6.1261835 8 C 3.0005124 4.6496365 5.3015573 5.0519713 9 H 4.3756551 5.7592492 6.4568176 5.3159829 10 C 2.9302804 * 4.6613488 5.3727337 4.7431394 11 H 3.0611075 2.7252508 * 3.4951382 3.4849543 12 H 3.3894355 5.3510106 5.9331685 5.3726320 13 C 2.0967710 * 2.5138759 * 3.2445612 3.2229973 14 H 4.0046045 4.7156536 5.5101815 4.0593804 15 H 3.1076753 1.0938316 * 1.7739405 * 1.7730993 * 16 C 1.0894166 * 1.4972249 * 2.1526901 * 2.1498159 * 17 H 0.0000000 2.2166145 * 2.5803377 * 2.5910145 * 18 C 2.2166145 * 0.0000000 1.0956638 * 1.0962473 * 19 H 2.5803377 * 1.0956638 * 0.0000000 1.7609874 * 20 H 2.5910145 * 1.0962473 * 1.7609874 * 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 H 1 S 1 33.865000 0.255069 ( 0.025494) 1 S 2 5.094790 0.460109 ( 0.190373) 1 S 3 1.158790 0.678321 ( 0.852161) 2 S 4 0.325840 0.307371 ( 1.000000) 3 S 5 0.102741 0.129336 ( 1.000000) 4 S 6 0.036000 0.058903 ( 1.000000) 5 P 7 0.750000 0.994871 ( 1.000000) H 6 S 8 33.865000 0.255069 ( 0.025494) 6 S 9 5.094790 0.460109 ( 0.190373) 6 S 10 1.158790 0.678321 ( 0.852161) 7 S 11 0.325840 0.307371 ( 1.000000) 8 S 12 0.102741 0.129336 ( 1.000000) 9 S 13 0.036000 0.058903 ( 1.000000) 10 P 14 0.750000 0.994871 ( 1.000000) H 11 S 15 33.865000 0.255069 ( 0.025494) 11 S 16 5.094790 0.460109 ( 0.190373) 11 S 17 1.158790 0.678321 ( 0.852161) 12 S 18 0.325840 0.307371 ( 1.000000) 13 S 19 0.102741 0.129336 ( 1.000000) 14 S 20 0.036000 0.058903 ( 1.000000) 15 P 21 0.750000 0.994871 ( 1.000000) C 16 S 22 4563.240000 0.778202 ( 0.001967) 16 S 23 682.024000 1.448695 ( 0.015231) 16 S 24 154.973000 2.383089 ( 0.076127) 16 S 25 44.455300 3.200089 ( 0.260801) 16 S 26 13.029000 3.013004 ( 0.616462) 16 S 27 1.827730 0.247599 ( 0.221006) 17 L 28 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 17 L 29 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 17 L 30 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 18 L 31 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 19 L 32 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 20 L 33 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 21 D 34 0.626000 0.725128 ( 1.000000) C 22 S 35 4563.240000 0.778202 ( 0.001967) 22 S 36 682.024000 1.448695 ( 0.015231) 22 S 37 154.973000 2.383089 ( 0.076127) 22 S 38 44.455300 3.200089 ( 0.260801) 22 S 39 13.029000 3.013004 ( 0.616462) 22 S 40 1.827730 0.247599 ( 0.221006) 23 L 41 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 23 L 42 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 23 L 43 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 24 L 44 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 25 L 45 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 26 L 46 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 27 D 47 0.626000 0.725128 ( 1.000000) C 28 S 48 4563.240000 0.778202 ( 0.001967) 28 S 49 682.024000 1.448695 ( 0.015231) 28 S 50 154.973000 2.383089 ( 0.076127) 28 S 51 44.455300 3.200089 ( 0.260801) 28 S 52 13.029000 3.013004 ( 0.616462) 28 S 53 1.827730 0.247599 ( 0.221006) 29 L 54 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 29 L 55 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 29 L 56 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 30 L 57 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 31 L 58 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 32 L 59 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 33 D 60 0.626000 0.725128 ( 1.000000) H 34 S 61 33.865000 0.255069 ( 0.025494) 34 S 62 5.094790 0.460109 ( 0.190373) 34 S 63 1.158790 0.678321 ( 0.852161) 35 S 64 0.325840 0.307371 ( 1.000000) 36 S 65 0.102741 0.129336 ( 1.000000) 37 S 66 0.036000 0.058903 ( 1.000000) 38 P 67 0.750000 0.994871 ( 1.000000) C 39 S 68 4563.240000 0.778202 ( 0.001967) 39 S 69 682.024000 1.448695 ( 0.015231) 39 S 70 154.973000 2.383089 ( 0.076127) 39 S 71 44.455300 3.200089 ( 0.260801) 39 S 72 13.029000 3.013004 ( 0.616462) 39 S 73 1.827730 0.247599 ( 0.221006) 40 L 74 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 40 L 75 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 40 L 76 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 41 L 77 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 42 L 78 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 43 L 79 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 44 D 80 0.626000 0.725128 ( 1.000000) H 45 S 81 33.865000 0.255069 ( 0.025494) 45 S 82 5.094790 0.460109 ( 0.190373) 45 S 83 1.158790 0.678321 ( 0.852161) 46 S 84 0.325840 0.307371 ( 1.000000) 47 S 85 0.102741 0.129336 ( 1.000000) 48 S 86 0.036000 0.058903 ( 1.000000) 49 P 87 0.750000 0.994871 ( 1.000000) C 50 S 88 4563.240000 0.778202 ( 0.001967) 50 S 89 682.024000 1.448695 ( 0.015231) 50 S 90 154.973000 2.383089 ( 0.076127) 50 S 91 44.455300 3.200089 ( 0.260801) 50 S 92 13.029000 3.013004 ( 0.616462) 50 S 93 1.827730 0.247599 ( 0.221006) 51 L 94 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 51 L 95 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 51 L 96 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 52 L 97 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 53 L 98 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 54 L 99 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 55 D 100 0.626000 0.725128 ( 1.000000) H 56 S 101 33.865000 0.255069 ( 0.025494) 56 S 102 5.094790 0.460109 ( 0.190373) 56 S 103 1.158790 0.678321 ( 0.852161) 57 S 104 0.325840 0.307371 ( 1.000000) 58 S 105 0.102741 0.129336 ( 1.000000) 59 S 106 0.036000 0.058903 ( 1.000000) 60 P 107 0.750000 0.994871 ( 1.000000) H 61 S 108 33.865000 0.255069 ( 0.025494) 61 S 109 5.094790 0.460109 ( 0.190373) 61 S 110 1.158790 0.678321 ( 0.852161) 62 S 111 0.325840 0.307371 ( 1.000000) 63 S 112 0.102741 0.129336 ( 1.000000) 64 S 113 0.036000 0.058903 ( 1.000000) 65 P 114 0.750000 0.994871 ( 1.000000) C 66 S 115 4563.240000 0.778202 ( 0.001967) 66 S 116 682.024000 1.448695 ( 0.015231) 66 S 117 154.973000 2.383089 ( 0.076127) 66 S 118 44.455300 3.200089 ( 0.260801) 66 S 119 13.029000 3.013004 ( 0.616462) 66 S 120 1.827730 0.247599 ( 0.221006) 67 L 121 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 67 L 122 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 67 L 123 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 68 L 124 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 69 L 125 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 70 L 126 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 71 D 127 0.626000 0.725128 ( 1.000000) H 72 S 128 33.865000 0.255069 ( 0.025494) 72 S 129 5.094790 0.460109 ( 0.190373) 72 S 130 1.158790 0.678321 ( 0.852161) 73 S 131 0.325840 0.307371 ( 1.000000) 74 S 132 0.102741 0.129336 ( 1.000000) 75 S 133 0.036000 0.058903 ( 1.000000) 76 P 134 0.750000 0.994871 ( 1.000000) H 77 S 135 33.865000 0.255069 ( 0.025494) 77 S 136 5.094790 0.460109 ( 0.190373) 77 S 137 1.158790 0.678321 ( 0.852161) 78 S 138 0.325840 0.307371 ( 1.000000) 79 S 139 0.102741 0.129336 ( 1.000000) 80 S 140 0.036000 0.058903 ( 1.000000) 81 P 141 0.750000 0.994871 ( 1.000000) C 82 S 142 4563.240000 0.778202 ( 0.001967) 82 S 143 682.024000 1.448695 ( 0.015231) 82 S 144 154.973000 2.383089 ( 0.076127) 82 S 145 44.455300 3.200089 ( 0.260801) 82 S 146 13.029000 3.013004 ( 0.616462) 82 S 147 1.827730 0.247599 ( 0.221006) 83 L 148 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 83 L 149 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 83 L 150 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 84 L 151 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 85 L 152 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 86 L 153 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 87 D 154 0.626000 0.725128 ( 1.000000) H 88 S 155 33.865000 0.255069 ( 0.025494) 88 S 156 5.094790 0.460109 ( 0.190373) 88 S 157 1.158790 0.678321 ( 0.852161) 89 S 158 0.325840 0.307371 ( 1.000000) 90 S 159 0.102741 0.129336 ( 1.000000) 91 S 160 0.036000 0.058903 ( 1.000000) 92 P 161 0.750000 0.994871 ( 1.000000) C 93 S 162 4563.240000 0.778202 ( 0.001967) 93 S 163 682.024000 1.448695 ( 0.015231) 93 S 164 154.973000 2.383089 ( 0.076127) 93 S 165 44.455300 3.200089 ( 0.260801) 93 S 166 13.029000 3.013004 ( 0.616462) 93 S 167 1.827730 0.247599 ( 0.221006) 94 L 168 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 94 L 169 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 94 L 170 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 95 L 171 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 96 L 172 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 97 L 173 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 98 D 174 0.626000 0.725128 ( 1.000000) H 99 S 175 33.865000 0.255069 ( 0.025494) 99 S 176 5.094790 0.460109 ( 0.190373) 99 S 177 1.158790 0.678321 ( 0.852161) 100 S 178 0.325840 0.307371 ( 1.000000) 101 S 179 0.102741 0.129336 ( 1.000000) 102 S 180 0.036000 0.058903 ( 1.000000) 103 P 181 0.750000 0.994871 ( 1.000000) H 104 S 182 33.865000 0.255069 ( 0.025494) 104 S 183 5.094790 0.460109 ( 0.190373) 104 S 184 1.158790 0.678321 ( 0.852161) 105 S 185 0.325840 0.307371 ( 1.000000) 106 S 186 0.102741 0.129336 ( 1.000000) 107 S 187 0.036000 0.058903 ( 1.000000) 108 P 188 0.750000 0.994871 ( 1.000000) TOTAL NUMBER OF SHELLS = 108 TOTAL NUMBER OF BASIS FUNCTIONS = 268 NUMBER OF ELECTRONS = 60 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 30 NUMBER OF OCCUPIED ORBITALS (BETA ) = 30 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 335.6656567179 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 4 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 100 NPRINT= 7 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= T MOLPLT= T RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY=200000000 TIMLIM= 31536000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP VISUALIZATION CUBE PARAMETERS (AU): STARTING X COORD: -11.948519 # OF X INCREMENTS: 46 X INCR. SIZE: 0.514422 STARTING Y COORD: -10.788335 # OF Y INCREMENTS: 41 Y INCR. SIZE: 0.514422 STARTING Z COORD: -8.274041 # OF Z INCREMENTS: 32 Z INCR. SIZE: 0.514422 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =CUBE WHERE =CUBE OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION 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 = T AOINTS =DUP IREST = 0 ----------------------- MP4 CONTROL INFORMATION ----------------------- NCORE = 8 CUTOFF = 1.00E-09 TYPE = MP4(SDTQ) NWORD = 0 NUMBER OF CORE ORBITALS = 8 NUMBER OF OCC. -A- ORBITALS = 30 NUMBER OF OCC. -B- ORBITALS = 30 NUMBER OF MOLECULAR ORBITALS = 268 NUMBER OF BASIS FUNCTIONS = 268 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 268 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.09 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.26 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 85.26%, TOTAL = 100.00% ------------- 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 466984 WORDS. * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 1 EIGENVALUES BELOW 1.0E-05. THE SMALLEST OF THESE IS 4.75328E-06. 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 LOOSENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.6118 - H 15 Y, SHELL 81, AO 200 0.6117 - H 9 Y, SHELL 49, AO 126 0.6083 - H 1 Y, SHELL 5, AO 6 0.6083 - H 19 Y, SHELL 103, AO 260 0.6063 - H 7 Z, SHELL 38, AO 97 0.6063 - H 2 Z, SHELL 10, AO 14 0.6044 - H 14 Z, SHELL 76, AO 194 0.6044 - H 20 Z, SHELL 108, AO 268 0.5836 - H 3 Y, SHELL 15, AO 20 0.5836 - H 17 Y, SHELL 92, AO 230 0.5664 - H 12 Y, SHELL 65, AO 163 0.5664 - H 11 Y, SHELL 60, AO 156 0.5361 - C 8 YZ, SHELL 44, AO 120 0.5361 - C 6 YZ, SHELL 33, AO 90 0.5032 - C 18 YZ, SHELL 98, AO 254 0.5032 - C 5 YZ, SHELL 27, AO 67 0.4866 - C 8 Z, SHELL 40, AO 102 0.4866 - C 6 Z, SHELL 29, AO 72 0.4506 - C 16 X, SHELL 83, AO 204 0.4506 - C 4 X, SHELL 17, AO 24 0.4494 - C 13 X, SHELL 67, AO 167 0.4494 - C 10 X, SHELL 51, AO 130 0.4231 - C 5 Z, SHELL 23, AO 49 0.4231 - C 18 Z, SHELL 94, AO 236 0.4216 - C 13 Z, SHELL 67, AO 169 0.4216 - C 10 Z, SHELL 51, AO 132 0.4180 - C 18 X, SHELL 94, AO 234 0.4180 - C 5 X, SHELL 23, AO 47 0.4168 - C 16 Z, SHELL 83, AO 206 0.4168 - C 4 Z, SHELL 17, AO 26 0.4117 - C 18 Y, SHELL 94, AO 235 0.4117 - C 5 Y, SHELL 23, AO 48 0.4073 - C 8 Y, SHELL 40, AO 101 0.4073 - C 6 Y, SHELL 29, AO 71 0.4027 - C 4 Y, SHELL 17, AO 25 0.4027 - C 16 Y, SHELL 83, AO 205 0.4002 - C 10 Y, SHELL 51, AO 131 0.4002 - C 13 Y, SHELL 67, AO 168 0.3897 - C 6 X, SHELL 29, AO 70 0.3897 - C 8 X, SHELL 40, AO 100 0.3710 - H 2 X, SHELL 10, AO 12 0.3710 - H 7 X, SHELL 38, AO 95 0.3571 - C 6 XZ, SHELL 33, AO 89 0.3571 - C 8 XZ, SHELL 44, AO 119 0.3459 - H 9 X, SHELL 49, AO 125 0.3459 - H 15 X, SHELL 81, AO 199 0.3442 - H 14 X, SHELL 76, AO 192 0.3442 - H 20 X, SHELL 108, AO 266 0.3399 - C 16 XY, SHELL 87, AO 222 0.3399 - C 4 XY, SHELL 21, AO 42 0.3342 - H 17 X, SHELL 92, AO 229 0.3342 - H 3 X, SHELL 15, AO 19 0.3190 - H 12 X, SHELL 65, AO 162 0.3190 - H 11 X, SHELL 60, AO 155 0.3188 - H 19 S, SHELL 99, AO 255 0.3188 - H 1 S, SHELL 1, AO 1 0.3186 - H 14 S, SHELL 72, AO 188 0.3186 - H 20 S, SHELL 104, AO 262 0.3173 - H 15 S, SHELL 77, AO 195 0.3173 - H 9 S, SHELL 45, AO 121 0.3155 - C 13 XY, SHELL 71, AO 185 0.3155 - C 10 XY, SHELL 55, AO 148 0.3089 - H 2 S, SHELL 6, AO 8 0.3089 - H 7 S, SHELL 34, AO 91 0.3054 - H 12 S, SHELL 61, AO 158 0.3054 - H 11 S, SHELL 56, AO 151 0.3030 - H 17 S, SHELL 88, AO 225 0.3030 - H 3 S, SHELL 11, AO 15 0.2910 - C 16 XZ, SHELL 87, AO 223 0.2910 - C 4 XZ, SHELL 21, AO 43 0.2885 - C 10 XZ, SHELL 55, AO 149 0.2885 - C 13 XZ, SHELL 71, AO 186 0.2541 - H 19 X, SHELL 103, AO 259 0.2541 - H 1 X, SHELL 5, AO 5 0.2404 - C 5 XY, SHELL 27, AO 65 0.2404 - C 18 XY, SHELL 98, AO 252 0.2285 - H 1 Z, SHELL 5, AO 7 0.2285 - H 19 Z, SHELL 103, AO 261 0.2149 - C 6 XY, SHELL 33, AO 88 0.2149 - C 8 XY, SHELL 44, AO 118 0.2110 - C 16 YZ, SHELL 87, AO 224 0.2110 - C 4 YZ, SHELL 21, AO 44 0.2096 - C 13 YZ, SHELL 71, AO 187 0.2096 - C 10 YZ, SHELL 55, AO 150 0.2069 - C 5 XZ, SHELL 27, AO 66 0.2069 - C 18 XZ, SHELL 98, AO 253 0.2053 - C 18 S, SHELL 93, AO 232 0.2053 - C 5 S, SHELL 22, AO 45 0.2051 - C 16 S, SHELL 82, AO 202 0.2051 - C 4 S, SHELL 16, AO 22 0.2050 - C 13 S, SHELL 66, AO 165 0.2050 - C 10 S, SHELL 50, AO 128 0.2049 - C 6 S, SHELL 28, AO 68 0.2049 - C 8 S, SHELL 39, AO 98 0.1919 - H 11 Z, SHELL 60, AO 157 0.1919 - H 12 Z, SHELL 65, AO 164 0.1862 - H 14 Y, SHELL 76, AO 193 0.1862 - H 20 Y, SHELL 108, AO 267 0.1837 - H 17 Z, SHELL 92, AO 231 0.1837 - H 3 Z, SHELL 15, AO 21 0.1815 - H 15 Z, SHELL 81, AO 201 0.1815 - H 9 Z, SHELL 49, AO 127 0.1782 - C 8 ZZ, SHELL 44, AO 117 0.1782 - C 6 ZZ, SHELL 33, AO 87 0.1730 - H 2 Y, SHELL 10, AO 13 0.1729 - H 7 Y, SHELL 38, AO 96 0.1662 - C 16 XX, SHELL 87, AO 219 0.1662 - C 4 XX, SHELL 21, AO 39 0.1596 - C 10 XX, SHELL 55, AO 145 0.1596 - C 13 XX, SHELL 71, AO 182 0.1498 - C 8 Z, SHELL 41, AO 106 0.1498 - C 6 Z, SHELL 30, AO 76 0.1457 - C 18 XX, SHELL 98, AO 249 0.1457 - C 5 XX, SHELL 27, AO 62 0.1342 - C 18 S, SHELL 94, AO 233 0.1342 - C 5 S, SHELL 23, AO 46 0.1337 - C 16 S, SHELL 83, AO 203 0.1337 - C 4 S, SHELL 17, AO 23 0.1334 - C 13 S, SHELL 67, AO 166 0.1334 - C 10 S, SHELL 51, AO 129 0.1332 - C 6 S, SHELL 29, AO 69 0.1332 - C 8 S, SHELL 40, AO 99 0.1134 - C 18 YY, SHELL 98, AO 250 0.1134 - C 5 YY, SHELL 27, AO 63 0.1119 - C 13 ZZ, SHELL 71, AO 184 0.1119 - C 10 ZZ, SHELL 55, AO 147 0.1118 - C 5 ZZ, SHELL 27, AO 64 0.1118 - C 18 ZZ, SHELL 98, AO 251 0.1099 - C 16 ZZ, SHELL 87, AO 221 0.1099 - C 4 ZZ, SHELL 21, AO 41 0.1061 - C 16 X, SHELL 84, AO 208 0.1061 - C 4 X, SHELL 18, AO 28 0.1031 - C 4 YY, SHELL 21, AO 40 0.1031 - C 16 YY, SHELL 87, AO 220 0.1001 - C 10 X, SHELL 52, AO 134 0.1001 - C 13 X, SHELL 68, AO 171 0.9833E-01 - C 10 YY, SHELL 55, AO 146 0.9832E-01 - C 13 YY, SHELL 71, AO 183 0.9791E-01 - C 6 YY, SHELL 33, AO 86 0.9791E-01 - C 8 YY, SHELL 44, AO 116 0.9452E-01 - C 5 S, SHELL 24, AO 50 0.9452E-01 - C 18 S, SHELL 95, AO 237 0.8970E-01 - C 4 S, SHELL 18, AO 27 0.8970E-01 - C 16 S, SHELL 84, AO 207 0.8939E-01 - C 6 S, SHELL 30, AO 73 0.8939E-01 - C 8 S, SHELL 41, AO 103 0.8928E-01 - C 13 S, SHELL 68, AO 170 0.8928E-01 - C 10 S, SHELL 52, AO 133 0.7950E-01 - C 6 XX, SHELL 33, AO 85 0.7950E-01 - C 8 XX, SHELL 44, AO 115 0.6693E-01 - C 18 Y, SHELL 95, AO 239 0.6693E-01 - C 5 Y, SHELL 24, AO 52 0.6579E-01 - C 18 X, SHELL 95, AO 238 0.6579E-01 - C 5 X, SHELL 24, AO 51 0.6248E-01 - C 6 Y, SHELL 30, AO 75 0.6248E-01 - C 8 Y, SHELL 41, AO 105 0.6142E-01 - C 5 Z, SHELL 24, AO 53 0.6142E-01 - C 18 Z, SHELL 95, AO 240 0.5680E-01 - C 13 Z, SHELL 68, AO 173 0.5680E-01 - C 10 Z, SHELL 52, AO 136 0.5553E-01 - C 4 Y, SHELL 18, AO 29 0.5553E-01 - C 16 Y, SHELL 84, AO 209 0.5460E-01 - C 16 Z, SHELL 84, AO 210 0.5460E-01 - C 4 Z, SHELL 18, AO 30 0.5318E-01 - C 10 Y, SHELL 52, AO 135 0.5318E-01 - C 13 Y, SHELL 68, AO 172 0.4410E-01 - C 6 X, SHELL 30, AO 74 0.4410E-01 - C 8 X, SHELL 41, AO 104 0.3383E-01 - C 5 Z, SHELL 25, AO 57 0.3382E-01 - C 18 Z, SHELL 96, AO 244 0.3166E-01 - C 5 X, SHELL 25, AO 55 0.3166E-01 - C 18 X, SHELL 96, AO 242 0.2831E-01 - C 8 Z, SHELL 42, AO 110 0.2831E-01 - C 6 Z, SHELL 31, AO 80 0.2830E-01 - H 14 S, SHELL 73, AO 189 0.2830E-01 - H 20 S, SHELL 105, AO 263 0.2823E-01 - H 19 S, SHELL 100, AO 256 0.2823E-01 - H 1 S, SHELL 2, AO 2 0.2743E-01 - H 9 S, SHELL 46, AO 122 0.2743E-01 - H 15 S, SHELL 78, AO 196 0.2504E-01 - C 18 Y, SHELL 96, AO 243 0.2504E-01 - C 5 Y, SHELL 25, AO 56 0.2374E-01 - H 2 S, SHELL 7, AO 9 0.2374E-01 - H 7 S, SHELL 35, AO 92 0.2357E-01 - H 12 S, SHELL 62, AO 159 0.2357E-01 - H 11 S, SHELL 57, AO 152 0.2321E-01 - H 17 S, SHELL 89, AO 226 0.2321E-01 - H 3 S, SHELL 12, AO 16 0.1343E-01 - C 16 X, SHELL 85, AO 212 0.1343E-01 - C 4 X, SHELL 19, AO 32 0.1193E-01 - C 13 X, SHELL 69, AO 175 0.1193E-01 - C 10 X, SHELL 53, AO 138 0.1077E-01 - H 1 S, SHELL 3, AO 3 0.1077E-01 - H 19 S, SHELL 101, AO 257 0.1062E-01 - H 15 S, SHELL 79, AO 197 0.1062E-01 - H 9 S, SHELL 47, AO 123 0.1034E-01 - C 13 Z, SHELL 69, AO 177 0.1034E-01 - C 10 Z, SHELL 53, AO 140 0.9973E-02 - H 14 S, SHELL 74, AO 190 0.9973E-02 - H 20 S, SHELL 106, AO 264 0.9903E-02 - C 4 Z, SHELL 19, AO 34 0.9903E-02 - C 16 Z, SHELL 85, AO 214 0.9379E-02 - C 4 Y, SHELL 19, AO 33 0.9378E-02 - C 16 Y, SHELL 85, AO 213 0.7106E-02 - C 10 Y, SHELL 53, AO 139 0.7106E-02 - C 13 Y, SHELL 69, AO 176 0.6811E-02 - C 6 X, SHELL 31, AO 78 0.6811E-02 - C 8 X, SHELL 42, AO 108 0.6708E-02 - H 7 S, SHELL 36, AO 93 0.6708E-02 - H 2 S, SHELL 8, AO 10 0.6217E-02 - H 12 S, SHELL 63, AO 160 0.6217E-02 - H 11 S, SHELL 58, AO 153 0.6106E-02 - H 1 S, SHELL 4, AO 4 0.6106E-02 - H 19 S, SHELL 102, AO 258 0.5358E-02 - C 8 Y, SHELL 42, AO 109 0.5358E-02 - C 6 Y, SHELL 31, AO 79 0.5041E-02 - H 3 S, SHELL 13, AO 17 0.5041E-02 - H 17 S, SHELL 90, AO 227 0.3986E-02 - C 5 Z, SHELL 26, AO 61 0.3985E-02 - C 18 Z, SHELL 97, AO 248 0.3543E-02 - C 18 S, SHELL 96, AO 241 0.3543E-02 - C 5 S, SHELL 25, AO 54 0.3482E-02 - H 14 S, SHELL 75, AO 191 0.3482E-02 - H 20 S, SHELL 107, AO 265 0.2781E-02 - C 4 S, SHELL 19, AO 31 0.2781E-02 - C 16 S, SHELL 85, AO 211 0.2418E-02 - H 15 S, SHELL 80, AO 198 0.2418E-02 - H 9 S, SHELL 48, AO 124 0.2383E-02 - C 6 S, SHELL 31, AO 77 0.2383E-02 - C 8 S, SHELL 42, AO 107 0.2328E-02 - C 18 X, SHELL 97, AO 246 0.2328E-02 - C 5 X, SHELL 26, AO 59 0.2202E-02 - C 10 S, SHELL 53, AO 137 0.2202E-02 - C 13 S, SHELL 69, AO 174 0.1677E-02 - C 18 Y, SHELL 97, AO 247 0.1677E-02 - C 5 Y, SHELL 26, AO 60 0.1373E-02 - H 3 S, SHELL 14, AO 18 0.1373E-02 - H 17 S, SHELL 91, AO 228 0.1233E-02 - H 7 S, SHELL 37, AO 94 0.1233E-02 - H 2 S, SHELL 9, AO 11 0.1184E-02 - H 12 S, SHELL 64, AO 161 0.1184E-02 - H 11 S, SHELL 59, AO 154 0.7599E-03 - C 6 Z, SHELL 32, AO 84 0.7599E-03 - C 8 Z, SHELL 43, AO 114 0.6922E-03 - C 4 X, SHELL 20, AO 36 0.6921E-03 - C 16 X, SHELL 86, AO 216 0.4363E-03 - C 4 Z, SHELL 20, AO 38 0.4363E-03 - C 16 Z, SHELL 86, AO 218 0.3938E-03 - C 13 Z, SHELL 70, AO 181 0.3938E-03 - C 10 Z, SHELL 54, AO 144 0.3744E-03 - C 13 X, SHELL 70, AO 179 0.3744E-03 - C 10 X, SHELL 54, AO 142 0.3359E-03 - C 4 Y, SHELL 20, AO 37 0.3358E-03 - C 16 Y, SHELL 86, AO 217 0.1528E-03 - C 10 Y, SHELL 54, AO 143 0.1528E-03 - C 13 Y, SHELL 70, AO 180 0.1207E-03 - C 6 X, SHELL 32, AO 82 0.1207E-03 - C 8 X, SHELL 43, AO 112 0.1103E-03 - C 6 Y, SHELL 32, AO 83 0.1103E-03 - C 8 Y, SHELL 43, AO 113 0.6347E-04 - C 5 S, SHELL 26, AO 58 0.6347E-04 - C 18 S, SHELL 97, AO 245 0.2372E-04 - C 4 S, SHELL 20, AO 35 0.2372E-04 - C 16 S, SHELL 86, AO 215 0.1944E-04 - C 6 S, SHELL 32, AO 81 0.1944E-04 - C 8 S, SHELL 43, AO 111 0.1230E-04 - C 13 S, SHELL 70, AO 178 0.1230E-04 - C 10 S, SHELL 54, AO 141 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 30 ORBITALS ARE OCCUPIED ( 8 CORE ORBITALS). 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 39=A 40=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.74 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.96 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 76.83%, TOTAL = 90.60% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 91.11% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 335.6656567179 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 2.00E-05 SOSCF WILL OPTIMIZE 7140 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 742755 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 32741 INTEGRALS, T= 0.04 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -309.078159352 -309.078159352 10.610313501 0.000000000 430402076 16204832 ---------------START SECOND ORDER SCF--------------- 2 1 0 -309.898379287 -0.820219935 0.352137985 0.026167006 437035514 15905352 3 2 0 -309.938795737 -0.040416450 0.244785461 0.007428455 416830398 17360156 4 3 0 -309.944935363 -0.006139626 0.075332547 0.002246801 406941819 18117024 5 4 0 -309.945222632 -0.000287269 0.039662575 0.000941855 388581589 19584634 6 5 0 -309.945289306 -0.000066675 0.006407094 0.000226369 375427467 20619953 7 6 0 -309.945293468 -0.000004162 0.002502989 0.000093146 357104662 22041184 8 7 0 -309.945294000 -0.000000531 0.001666888 0.000029551 341251862 23362380 9 8 0 -309.945294058 -0.000000058 0.000543483 0.000008280 316372732 25193715 10 9 0 -309.945294086 -0.000000029 0.000158722 0.000001662 298902127 26532861 11 10 0 -309.945294089 -0.000000003 0.000215694 0.000000636 270275036 28806006 12 11 0 -309.945294095 -0.000000006 0.000027608 0.000000144 307953353 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