1 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * 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) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 7.0 (Dragon), build number 3910 * * Compiled on Tuesday, 09-05-2006, 15:14:54 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2006 by Alex A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS URLs: * * http://classic.chem.msu.su/gran/gamess/index.html * * http://quantum-2.chem.msu.ru/gran/gamess/index.html* * E-mail: gran_classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium 4 / Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 9, Family 15, Model 2, Stepping 9 CPU Brand String : Intel(R) Pentium(R) 4 CPU 3.00GHz CPU Features : CMOV, MMX, SSE, SSE2, HTT, CID Data cache size : L1 8 KB, L2 512 KB, L3 0 KB CPU frequency is : 2992.550 MHz Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE EXECUTION OF GAMESS BEGUN 18:08:12 LT 11-AUG-2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=gradient nprint=-5 $END INPUT CARD> $SYSTEM TIMLIM=300000 MEMORY=100000000 mklnp=1 $END INPUT CARD> $smp csmtx=.t. $end INPUT CARD> $p2p p2p=.t. dlb=.t. $end INPUT CARD> $BASIS GBASIS=PM3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $scf soscf=.t. $end INPUT CARD> $DATA INPUT CARD>540-carbon fullerene PM3 INPUT CARD> C1 INPUT CARD> C 6.0 -0.9502501 -5.701202 11.05954 INPUT CARD> C 6.0 -0.9502534 -4.316603 11.05995 INPUT CARD> C 6.0 0.366632 -3.888721 11.05994 INPUT CARD> C 6.0 1.180695 -5.008749 11.05927 INPUT CARD> C 6.0 0.3667214 -6.128831 11.05913 INPUT CARD> C 6.0 -1.94101 -6.420517 10.41655 INPUT CARD> C 6.0 -3.05633 -5.71241 9.957234 INPUT CARD> C 6.0 -3.056236 -4.305001 9.957632 INPUT CARD> C 6.0 -1.941038 -3.59693 10.4175 INPUT CARD> C 6.0 -1.612049 -2.317381 9.958374 INPUT CARD> C 6.0 -0.2734255 -1.882379 9.95845 INPUT CARD> C 6.0 0.7450068 -2.724089 10.41748 INPUT CARD> C 6.0 2.063338 -2.641326 9.957647 INPUT CARD> C 6.0 2.890899 -3.779783 9.957079 INPUT CARD> C 6.0 2.405089 -5.008367 10.41635 INPUT CARD> C 6.0 2.891165 -6.236416 9.955856 INPUT CARD> C 6.0 2.06371 -7.375009 9.955254 INPUT CARD> C 6.0 0.7452176 -7.292803 10.41542 INPUT CARD> C 6.0 -0.273272 -8.134322 9.95554 INPUT CARD> C 6.0 -1.612215 -7.699765 9.956201 INPUT CARD> C 6.0 -2.5857 -8.401692 9.243564 INPUT CARD> C 6.0 -3.817869 -7.783282 8.972365 INPUT CARD> C 6.0 -4.025115 -6.420555 9.244604 INPUT CARD> C 6.0 -5.083938 -5.710349 8.661954 INPUT CARD> C 6.0 -5.083677 -4.306259 8.662467 INPUT CARD> C 6.0 -4.024873 -3.596336 9.245378 INPUT CARD> C 6.0 -3.81715 -2.233573 8.974397 INPUT CARD> C 6.0 -2.585363 -1.615286 9.246222 INPUT CARD> C 6.0 -2.237165 -0.3886639 8.664265 INPUT CARD> C 6.0 -0.9019709 0.04539468 8.664373 INPUT CARD> C 6.0 0.1010003 -0.7421301 9.246359 INPUT CARD> C 6.0 1.460984 -0.5181226 8.974601 INPUT CARD> C 6.0 2.42998 -1.498653 9.245386 INPUT CARD> C 6.0 3.703606 -1.450634 8.662362 INPUT CARD> C 6.0 4.52891 -2.586357 8.661781 INPUT CARD> C 6.0 4.090619 -3.783403 9.244191 INPUT CARD> C 6.0 4.723941 -5.007505 8.971981 INPUT CARD> C 6.0 4.091068 -6.232183 9.242994 INPUT CARD> C 6.0 4.530038 -7.428463 8.65896 INPUT CARD> C 6.0 3.70462 -8.564189 8.658428 100000000 WORDS OF MEMORY AVAILABLE WARNING: HTT IS ENABLED, PHYSICALLY UNIQUE MASK IS 0x00000002 BASIS OPTIONS ------------- GBASIS=PM3 IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- 540-carbon fullerene PM3 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 -1.7957123088 -10.7737095807 20.8995001502 C 6.0 -1.7957185449 -8.1571968678 20.9002749379 C 6.0 0.6928340183 -7.3486171327 20.9002560406 C 6.0 2.2311900251 -9.4651631513 20.8989899242 C 6.0 0.6930029598 -11.5818112151 20.8987253626 C 6.0 -3.6679770394 -12.1330178295 19.6844252374 C 6.0 -5.7756262281 -10.7948896295 18.8164438556 C 6.0 -5.7754485938 -8.1352722669 18.8171959666 C 6.0 -3.6680299518 -6.7972120970 19.6862204771 C 6.0 -3.0463308888 -4.3792150992 18.8185981433 C 6.0 -0.5166992731 -3.5571805150 18.8187417624 C 6.0 1.4078587110 -5.1477817762 19.6861826826 C 6.0 3.8991434401 -4.9913823842 18.8172243125 C 6.0 5.4630069682 -7.1427541630 18.8161509481 C 6.0 4.5449591861 -9.4644412759 19.6840472922 C 6.0 5.4635096353 -11.7851173854 18.8138398132 C 6.0 3.8998464181 -13.9367461670 18.8127021982 C 6.0 1.4082570652 -13.7813993524 19.6822898470 C 6.0 -0.5164092001 -15.3716396759 18.8132426598 C 6.0 -3.0466445833 -14.5504460199 18.8144917687 C 6.0 -4.8862644865 -15.8768957132 17.4678031100 C 6.0 -7.2147262670 -14.7082702652 16.9553113118 C 6.0 -7.6063644191 -12.1330896391 17.4697684250 C 6.0 -9.6072497586 -10.7909949043 16.3687195783 C 6.0 -9.6067565401 -8.1376495422 16.3696890077 C 6.0 -7.6059071054 -6.7960895998 17.4712310729 C 6.0 -7.2133675540 -4.2208409436 16.9591512350 C 6.0 -4.8856276488 -3.0524479318 17.4728260016 C 6.0 -4.2276288393 -0.7344682723 16.3730867350 C 6.0 -1.7044778499 0.0857835065 16.3732908254 C 6.0 0.1908628917 -1.4024225362 17.4730848941 C 6.0 2.7608594324 -0.9791097420 16.9595367391 C 6.0 4.5919963556 -2.8320435207 17.4712461907 C 6.0 6.9988005065 -2.7413007685 16.3694905865 C 6.0 8.5583989231 -4.8875060364 16.3683926557 C 6.0 7.7301490302 -7.1495949711 17.4689879682 C 6.0 8.9269540722 -9.4628123321 16.9545856570 C 6.0 7.7309975171 -11.7771181753 17.4667259662 C 6.0 8.5605305340 -14.0377595799 16.3630617386 C 6.0 7.0007166886 -16.1839705171 16.3620564044 C 6.0 4.5938142720 -16.0945052196 17.4641861744 C 6.0 2.7624864865 -17.9469317958 16.9502506256 C 6.0 0.1918538640 -17.5251619629 17.4648797039 C 6.0 -1.7037659901 -19.0129866967 16.3632809469 C 6.0 -4.2283355968 -18.1937262303 16.3644960407 C 6.0 -18.3785452114 -11.5619917689 -9.9582701402 C 6.0 -17.6885344437 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10.8086600628 -14.0359756786 14.9703601419 C 6.0 12.1650127802 -11.7744838973 14.7212356752 C 6.0 11.1707977025 -9.4618429027 15.5652874568 C 6.0 12.1632024227 -7.1476239869 14.7246012772 C 6.0 10.8068515950 -4.8866726673 14.9767266287 C 6.0 11.5024635106 -2.7394412781 13.5820880628 C 6.0 16.1011967393 -18.5193033413 -9.9672898024 C 6.0 14.2975477704 -19.8230744331 -11.3420805763 C 6.0 13.6109082738 -21.9400399709 -9.9665773757 C 6.0 14.9924453695 -21.9489027858 -7.7443087470 C 6.0 16.5312341235 -19.8325797548 -7.7448586573 C 6.0 16.2531099218 -15.9122978399 -10.0624620723 C 6.0 14.8168444718 -14.6714754105 -11.9028567631 C 6.0 12.9866202862 -15.9978343970 -13.3037881166 C 6.0 12.5827064742 -18.5727523512 -12.8673540100 C 6.0 10.2540179265 -19.7461247909 -13.2957170969 C 6.0 9.5547758473 -21.8944408828 -11.8929621578 C 6.0 11.1774948914 -22.8866793072 -10.0576564991 C 6.0 10.3132211520 -24.2245675119 -7.9486278105 C 6.0 11.7172119718 -24.2366617583 -5.6900197511 C 6.0 13.9948892562 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-5.4616841600 -7.1134407335 -18.8247492013 C 6.0 -4.5465635634 -9.4326938794 -19.7015083603 C 6.0 -5.4684153640 -11.7548288573 -18.8357152813 C 6.0 -3.9038772037 -13.9055203348 -18.8347326237 C 6.0 -1.4115249684 -13.7447575655 -19.7012626960 C 6.0 0.5126728339 -15.3302149925 -18.8248323493 C 6.0 3.0419221581 -14.5052154283 -18.8238156767 C 6.0 3.6671606778 -12.0911169352 -19.6997320179 C 6.0 5.7769906102 -10.7526939379 -18.8343811347 C 6.0 5.7813048546 -8.0928800438 -18.8411501332 C 6.0 7.6137041148 -6.7546668061 -17.4944803717 C 6.0 7.2241144257 -4.1787454075 -16.9804163216 C 6.0 4.8939103178 -3.0117696902 -17.4916268855 C 6.0 4.2368374741 -0.6976123795 -16.3819608882 C 6.0 1.7115580863 0.1176347246 -16.3747364658 C 6.0 -0.1835319454 -1.3716286954 -17.4754300441 C 6.0 -2.7531739169 -0.9548067320 -16.9527582920 C 6.0 -4.5843996572 -2.8083425773 -17.4650932429 C 6.0 -6.9886318909 -2.7233804969 -16.3562889607 C 6.0 -8.5511045807 -4.8681023300 -16.3598265278 C 6.0 -7.7271821604 -7.1256559223 -17.4731831599 C 6.0 -8.9275379975 -9.4385369121 -16.9636544521 C 6.0 -7.7343385527 -11.7518714361 -17.4850128445 C 6.0 -8.5653682325 -14.0125563044 -16.3807306766 C 6.0 -7.0055506077 -16.1583779580 -16.3808686266 C 6.0 -4.5992604623 -16.0627710511 -17.4845271850 C 6.0 -2.7668555330 -17.9113822705 -16.9639341315 C 6.0 -0.1968164734 -17.4816453528 -17.4733778016 C 6.0 1.6960041296 -18.9627577800 -16.3607732805 C 6.0 4.2178513971 -18.1399521876 -16.3586171031 C 6.0 4.8781424442 -15.8277496095 -17.4692185147 C 6.0 7.2079232535 -14.6612141983 -16.9591965885 C 6.0 7.6056973458 -12.0888606024 -17.4821480199 C 6.0 9.6083552483 -10.7488596839 -16.3816226273 C 6.0 9.6122726502 -8.0955521163 -16.3866285114 C 6.0 -3.6688444237 -27.5621259624 -9.9674107448 C 6.0 -5.4690881064 -26.2554749282 -11.3449378419 C 6.0 -7.6948262720 -26.2620133801 -9.9696273934 C 6.0 -7.2698514638 -27.5728407088 -7.7449172388 C 6.0 -4.7804700668 -28.3783364110 -7.7439005662 C 6.0 -1.1443649569 -26.8943156956 -10.0585881340 C 6.0 -0.4146570933 -25.1390626092 -11.8949350318 C 6.0 -2.2436943419 -23.8142891028 -13.2992905687 C 6.0 -4.8170098085 -24.2368129363 -12.8714188106 C 6.0 -6.6588652575 -22.3922136052 -13.3075732377 C 6.0 -8.9201057052 -22.3979772695 -11.9078399705 C 6.0 -9.3531798790 -24.2448253745 -10.0661564866 C 6.0 -10.8899730823 -23.8363422050 -7.9547259563 C 6.0 -10.4582935263 -25.1688257935 -5.6931982702 C 6.0 -8.4856539212 -26.9201482499 -5.5256381566 C 6.0 -7.2640915790 -27.4922249981 -3.2519538632 C 6.0 -4.7340867424 -28.3122904878 -3.2507576667 C 6.0 -3.4115827969 -28.5641153729 -5.5252394244 C 6.0 -0.7869699625 -28.2986466661 -5.6890181963 C 6.0 0.3410227863 -27.4645972042 -7.9482687626 C 6.0 2.8569519989 -26.6760145495 -7.9744320189 C 6.0 3.7533699774 -25.2698694421 -10.0394338714 C 6.0 2.1030325880 -24.3561113380 -11.9065662952 C 6.0 2.8242559599 -22.4211642073 -13.5651372207 C 6.0 1.0010653345 -21.0998300022 -14.9668433618 C 6.0 -1.5668880346 -21.6996101335 -14.7233653964 C 6.0 -3.4604416623 -20.0452684148 -15.5729843107 C 6.0 -5.9679398624 -20.2833738892 -14.7340555763 C 6.0 -7.7003386027 -18.2965613391 -14.9869009134 C 6.0 -9.9549536711 -18.3009379445 -13.5878347195 C 6.0 -10.5045861438 -20.2899123411 -11.9261230695 C 6.0 -12.3751181847 -20.0627483801 -10.0554209533 C 6.0 -12.4684215156 -21.7238553179 -7.9856097481 C 6.0 -13.8403852594 -21.1363584056 -5.7970179262 C 6.0 -13.4093179746 -22.4646090078 -3.5404753373 C 6.0 -11.6007746153 -24.3974207480 -3.4447229215 C 6.0 -10.6684367253 -25.3127662220 -1.1330050581 C 6.0 -8.4152843048 -26.7117114734 -1.0110034034 C 6.0 -7.1104568562 -27.0399379802 1.2712596790 C 6.0 -4.5874383366 -27.8595310384 1.2725953373 C 6.0 -3.3413246744 -28.3577006033 -1.0108936104 C 6.0 -0.6959881600 -28.5458417226 -1.1302129879 C 6.0 0.5932970483 -28.3459087131 -3.4418883325 C 6.0 3.1911613782 -27.8394810456 -3.5350423751 C 6.0 4.3161360457 -27.0101181041 -5.7895383908 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ stripped... ...stripped TOTAL NUMBER OF SHELLS = 540 TOTAL NUMBER OF BASIS FUNCTIONS = 2160 NUMBER OF ELECTRONS = 2160 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1080 NUMBER OF OCCUPIED ORBITALS (BETA ) = 1080 TOTAL NUMBER OF ATOMS = 540 THE NUCLEAR REPULSION ENERGY IS 255282.1350654016 THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN: C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). THERE ARE 540 HEAVY AND 0 LIGHT ATOMS, YIELDING A TOTAL OF 14553000 MOPAC 2E- INTEGRALS. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= -5 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY=100000000 TIMLIM= 18000000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP ---------------- 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 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 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A =2160 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.84 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 2.08 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 40.53%, TOTAL = 41.28% -------------------------------- SINGLE POINT ENERGY AND GRADIENT -------------------------------- MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 19220760 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... CPU TIME: STEP = 1.67 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 4.17 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 40.13%, TOTAL = 40.51% ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.30 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 2.19 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 13.57%, TOTAL = 33.53% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 1080 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 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 41=A 42=A 43=A 44=A 45=A 46=A 47=A 48=A 49=A 50=A 51=A 52=A 53=A 54=A 55=A 56=A 57=A 58=A 59=A 60=A 61=A 62=A 63=A 64=A 65=A 66=A 67=A 68=A 69=A 70=A 71=A 72=A 73=A 74=A 75=A 76=A 77=A 78=A 79=A 80=A 81=A 82=A 83=A 84=A 85=A 86=A 87=A 88=A 89=A 90=A 91=A 92=A 93=A 94=A 95=A 96=A 97=A 98=A 99=A 100=A 101=A 102=A 103=A 104=A 105=A 106=A 107=A 108=A 109=A 110=A 111=A 112=A 113=A 114=A 115=A 116=A 117=A 118=A 119=A 120=A 121=A 122=A 123=A 124=A 125=A 126=A 127=A 128=A 129=A 130=A 131=A 132=A 133=A 134=A 135=A 136=A 137=A 138=A 139=A 140=A 141=A 142=A 143=A 144=A 145=A 146=A 147=A 148=A 149=A 150=A 151=A 152=A 153=A 154=A 155=A 156=A 157=A 158=A 159=A 160=A 161=A 162=A 163=A 164=A 165=A 166=A 167=A 168=A 169=A 170=A 171=A 172=A 173=A 174=A 175=A 176=A 177=A 178=A 179=A 180=A 181=A 182=A 183=A 184=A 185=A 186=A 187=A 188=A 189=A 190=A 191=A 192=A 193=A 194=A 195=A 196=A 197=A 198=A 199=A 200=A 201=A 202=A 203=A 204=A 205=A 206=A 207=A 208=A 209=A 210=A 211=A 212=A 213=A 214=A 215=A 216=A 217=A 218=A 219=A 220=A 221=A 222=A 223=A 224=A 225=A 226=A 227=A 228=A 229=A 230=A 231=A 232=A 233=A 234=A 235=A 236=A 237=A 238=A 239=A 240=A 241=A 242=A 243=A 244=A 245=A 246=A 247=A 248=A 249=A 250=A 251=A 252=A 253=A 254=A 255=A 256=A 257=A 258=A 259=A 260=A 261=A 262=A 263=A 264=A 265=A 266=A 267=A 268=A 269=A 270=A 271=A 272=A 273=A 274=A 275=A 276=A 277=A 278=A 279=A 280=A 281=A 282=A 283=A 284=A 285=A 286=A 287=A 288=A 289=A 290=A 291=A 292=A 293=A 294=A 295=A 296=A 297=A 298=A 299=A 300=A 301=A 302=A 303=A 304=A 305=A 306=A 307=A 308=A 309=A 310=A 311=A 312=A 313=A 314=A 315=A 316=A 317=A 318=A 319=A 320=A 321=A 322=A 323=A 324=A 325=A 326=A 327=A 328=A 329=A 330=A 331=A 332=A 333=A 334=A 335=A 336=A 337=A 338=A 339=A 340=A 341=A 342=A 343=A 344=A 345=A 346=A 347=A 348=A 349=A 350=A 351=A 352=A 353=A 354=A 355=A 356=A 357=A 358=A 359=A 360=A 361=A 362=A 363=A 364=A 365=A 366=A 367=A 368=A 369=A 370=A 371=A 372=A 373=A 374=A 375=A 376=A 377=A 378=A 379=A 380=A 381=A 382=A 383=A 384=A 385=A 386=A 387=A 388=A 389=A 390=A 391=A 392=A 393=A 394=A 395=A 396=A 397=A 398=A 399=A 400=A 401=A 402=A 403=A 404=A 405=A 406=A 407=A 408=A 409=A 410=A 411=A 412=A 413=A 414=A 415=A 416=A 417=A 418=A 419=A 420=A 421=A 422=A 423=A 424=A 425=A 426=A 427=A 428=A 429=A 430=A 431=A 432=A 433=A 434=A 435=A 436=A 437=A 438=A 439=A 440=A 441=A 442=A 443=A 444=A 445=A 446=A 447=A 448=A 449=A 450=A 451=A 452=A 453=A 454=A 455=A 456=A 457=A 458=A 459=A 460=A 461=A 462=A 463=A 464=A 465=A 466=A 467=A 468=A 469=A 470=A 471=A 472=A 473=A 474=A 475=A 476=A 477=A 478=A 479=A 480=A 481=A 482=A 483=A 484=A 485=A 486=A 487=A 488=A 489=A 490=A 491=A 492=A 493=A 494=A 495=A 496=A 497=A 498=A 499=A 500=A 501=A 502=A 503=A 504=A 505=A 506=A 507=A 508=A 509=A 510=A 511=A 512=A 513=A 514=A 515=A 516=A 517=A 518=A 519=A 520=A 521=A 522=A 523=A 524=A 525=A 526=A 527=A 528=A 529=A 530=A 531=A 532=A 533=A 534=A 535=A 536=A 537=A 538=A 539=A 540=A 541=A 542=A 543=A 544=A 545=A 546=A 547=A 548=A 549=A 550=A 551=A 552=A 553=A 554=A 555=A 556=A 557=A 558=A 559=A 560=A 561=A 562=A 563=A 564=A 565=A 566=A 567=A 568=A 569=A 570=A 571=A 572=A 573=A 574=A 575=A 576=A 577=A 578=A 579=A 580=A 581=A 582=A 583=A 584=A 585=A 586=A 587=A 588=A 589=A 590=A 591=A 592=A 593=A 594=A 595=A 596=A 597=A 598=A 599=A 600=A 601=A 602=A 603=A 604=A 605=A 606=A 607=A 608=A 609=A 610=A 611=A 612=A 613=A 614=A 615=A 616=A 617=A 618=A 619=A 620=A 621=A 622=A 623=A 624=A 625=A 626=A 627=A 628=A 629=A 630=A 631=A 632=A 633=A 634=A 635=A 636=A 637=A 638=A 639=A 640=A 641=A 642=A 643=A 644=A 645=A 646=A 647=A 648=A 649=A 650=A 651=A 652=A 653=A 654=A 655=A 656=A 657=A 658=A 659=A 660=A 661=A 662=A 663=A 664=A 665=A 666=A 667=A 668=A 669=A 670=A 671=A 672=A 673=A 674=A 675=A 676=A 677=A 678=A 679=A 680=A 681=A 682=A 683=A 684=A 685=A 686=A 687=A 688=A 689=A 690=A 691=A 692=A 693=A 694=A 695=A 696=A 697=A 698=A 699=A 700=A 701=A 702=A 703=A 704=A 705=A 706=A 707=A 708=A 709=A 710=A 711=A 712=A 713=A 714=A 715=A 716=A 717=A 718=A 719=A 720=A 721=A 722=A 723=A 724=A 725=A 726=A 727=A 728=A 729=A 730=A 731=A 732=A 733=A 734=A 735=A 736=A 737=A 738=A 739=A 740=A 741=A 742=A 743=A 744=A 745=A 746=A 747=A 748=A 749=A 750=A 751=A 752=A 753=A 754=A 755=A 756=A 757=A 758=A 759=A 760=A 761=A 762=A 763=A 764=A 765=A 766=A 767=A 768=A 769=A 770=A 771=A 772=A 773=A 774=A 775=A 776=A 777=A 778=A 779=A 780=A 781=A 782=A 783=A 784=A 785=A 786=A 787=A 788=A 789=A 790=A 791=A 792=A 793=A 794=A 795=A 796=A 797=A 798=A 799=A 800=A 801=A 802=A 803=A 804=A 805=A 806=A 807=A 808=A 809=A 810=A 811=A 812=A 813=A 814=A 815=A 816=A 817=A 818=A 819=A 820=A 821=A 822=A 823=A 824=A 825=A 826=A 827=A 828=A 829=A 830=A 831=A 832=A 833=A 834=A 835=A 836=A 837=A 838=A 839=A 840=A 841=A 842=A 843=A 844=A 845=A 846=A 847=A 848=A 849=A 850=A 851=A 852=A 853=A 854=A 855=A 856=A 857=A 858=A 859=A 860=A 861=A 862=A 863=A 864=A 865=A 866=A 867=A 868=A 869=A 870=A 871=A 872=A 873=A 874=A 875=A 876=A 877=A 878=A 879=A 880=A 881=A 882=A 883=A 884=A 885=A 886=A 887=A 888=A 889=A 890=A 891=A 892=A 893=A 894=A 895=A 896=A 897=A 898=A 899=A 900=A 901=A 902=A 903=A 904=A 905=A 906=A 907=A 908=A 909=A 910=A 911=A 912=A 913=A 914=A 915=A 916=A 917=A 918=A 919=A 920=A 921=A 922=A 923=A 924=A 925=A 926=A 927=A 928=A 929=A 930=A 931=A 932=A 933=A 934=A 935=A 936=A 937=A 938=A 939=A 940=A 941=A 942=A 943=A 944=A 945=A 946=A 947=A 948=A 949=A 950=A 951=A 952=A 953=A 954=A 955=A 956=A 957=A 958=A 959=A 960=A 961=A 962=A 963=A 964=A 965=A 966=A 967=A 968=A 969=A 970=A 971=A 972=A 973=A 974=A 975=A 976=A 977=A 978=A 979=A 980=A 981=A 982=A 983=A 984=A 985=A 986=A 987=A 988=A 989=A 990=A 991=A 992=A 993=A 994=A 995=A 996=A 997=A 998=A 999=A 1000=A 1001=A 1002=A 1003=A 1004=A 1005=A 1006=A 1007=A 1008=A 1009=A 1010=A 1011=A 1012=A 1013=A 1014=A 1015=A 1016=A 1017=A 1018=A 1019=A 1020=A 1021=A 1022=A 1023=A 1024=A 1025=A 1026=A 1027=A 1028=A 1029=A 1030=A 1031=A 1032=A 1033=A 1034=A 1035=A 1036=A 1037=A 1038=A 1039=A 1040=A 1041=A 1042=A 1043=A 1044=A 1045=A 1046=A 1047=A 1048=A 1049=A 1050=A 1051=A 1052=A 1053=A 1054=A 1055=A 1056=A 1057=A 1058=A 1059=A 1060=A 1061=A 1062=A 1063=A 1064=A 1065=A 1066=A 1067=A 1068=A 1069=A 1070=A 1071=A 1072=A 1073=A 1074=A 1075=A 1076=A 1077=A 1078=A 1079=A 1080=A 1081=A 1082=A 1083=A 1084=A 1085=A 1086=A 1087=A 1088=A 1089=A 1090=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 54.67 , TOTAL = 57.5 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 57.48 , TOTAL = 65.9 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 95.12%, TOTAL = 87.23% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -2335.263777938 -2335.263777938 0.153331764 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -2348.132771392 -12.868993454 0.047117143 0.032305689 3 2 0 -2349.250634912 -1.117863519 0.020536297 0.009607767 4 3 0 -2349.366902778 -0.116267867 0.003679608 0.001627968 5 4 0 -2349.369264967 -0.002362188 0.009414155 0.001221060 6 5 0 -2349.371782628 -0.002517661 0.001108437 0.000299588 7 6 0 -2349.371855158 -0.000072530 0.000261077 0.000113652 8 7 0 -2349.371869263 -0.000014105 0.000100844 0.000017653 9 8 0 -2349.371869970 -0.000000707 0.000037497 0.000014414 10 9 0 -2349.371870148 -0.000000179 0.000013688 0.000004985 11 10 0 -2349.371870172 -0.000000024 0.000009413 0.000001437 12 11 0 -2349.371870173 -0.000000002 0.000003442 0.000000482 13 12 0 -2349.371870177 -0.000000003 0.000001052 0.000000506 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.3 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 185.8 SECONDS ( 14.3 SEC/ITER) FINAL ENERGY IS -2349.3718701769 AFTER 13 ITERATIONS HEAT OF FORMATION IS 3123.66310 KCAL/MOL ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 215.06 , TOTAL = 272.6 SECONDS ( 4.5 MIN) WALL CLOCK TIME: STEP = 267.92 , TOTAL = 333.8 SECONDS ( 5.6 MIN) CPU UTILIZATION: STEP = 80.27%, TOTAL = 81.65% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -2349.3718701769 4.990204051E-02 3.629336974E-02-9.263115084E-03 4.991778337E-02-3.624713898E-02 -9.341131889E-03-1.910160084E-02-5.870032105E-02-9.303282422E-03-6.169086989E-02 -1.155203080E-05-9.313126706E-03-1.914610943E-02 5.885290660E-02-9.175782347E-03 -1.119967968E-02-7.953721851E-03-2.406745732E-02 7.587265486E-03-1.435073375E-02 -3.182891879E-03 7.545325837E-03 1.430913838E-02-3.206464631E-03-1.118832773E-02 8.157867047E-03-2.409237625E-02-1.139541355E-02-1.154999770E-02-3.233256587E-03 1.601996255E-02-2.670496251E-03-3.200736006E-03 4.358609256E-03 1.316361338E-02 -2.413106921E-02-1.450802748E-02 7.232667245E-03-3.224380957E-03 2.467235527E-03 -1.598691301E-02-3.277504412E-03 1.379845071E-02 3.983283008E-05-2.408774637E-02 2.372932147E-03 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END OF SINGLE POINT GRADIENT ..... CPU TIME: STEP = 8.78 , TOTAL = 281.3 SECONDS ( 4.7 MIN) WALL CLOCK TIME: STEP = 15.27 , TOTAL = 349.1 SECONDS ( 5.8 MIN) CPU UTILIZATION: STEP = 57.52%, TOTAL = 80.59% I/O STATISTICS: DATA READ TOTAL = 2043.258 MB, DATA WRITTEN TOTAL = 1890.712 MB 61276877 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 18:14:01 LT 11-AUG-2006