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 3949 *
* Compiled on Monday, 17-07-2006, 10:35:54 *
* 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((at))classic.chem.msu.su *
* This program may not be redistributed without *
* the specific, written permission of its developers.*
******************************************************
Intel Core2/ Win32 PC GAMESS version running under Windows NT
Running on Intel CPU: Brand ID 0, Family 6, Model 15, Stepping 5
CPU Brand String : Intel(R) Core(TM)2 CPU 6700 @ 2.66GHz
CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSE4, EM64T
Data cache size : L1 32 KB, L2 4096 KB, L3 0 KB
CPU frequency is : 2667.000 MHz
# of cores/package : 2
Operating System successfully passed SSE support test.
EXECUTION OF GAMESS BEGUN 11:59:51 LT 17-JUL-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=2 $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
INPUT CARD> C 6.0 2.430942 -8.516846 9.24165
INPUT CARD> C 6.0 1.461845 -9.497108 8.969687
100000000 WORDS OF MEMORY AVAILABLE
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 -9.4449090681 -11.3321935299
C 6.0 -18.3733957081 -7.3303037982 -9.9520831774
C 6.0 -19.4901236113 -8.1398624113 -7.7284671740
C 6.0 -19.4933361455 -10.7563656755 -7.7320160794
C 6.0 -16.9740895190 -13.7633619179 -10.0603833737
C 6.0 -15.0852233566 -13.9177487516 -11.9035521823
C 6.0 -14.3853652267 -11.7662239050 -13.3027468776
C 6.0 -15.5704010553 -9.4450829229 -12.8631909436
C 6.0 -14.3769049235 -7.1258316668 -13.2916163915
C 6.0 -15.0702264911 -4.9781297359 -11.8848646820
C 6.0 -16.9610428507 -5.1338129217 -10.0445795953
C 6.0 -17.0409196785 -3.5469835536 -7.9325462424
C 6.0 -18.1755017129 -4.3686968843 -5.6720843617
C 6.0 -19.2364090002 -6.7839953535 -5.5087761316
C 6.0 -19.3991899968 -8.1249354657 -3.2367547971
C 6.0 -19.4021568666 -10.7844696804 -3.2402980333
C 6.0 -19.2442324658 -12.1196347901 -5.5162537773
C 6.0 -18.1886371983 -14.5370327448 -5.6871492573
C 6.0 -17.0570466001 -15.3551385886 -7.9514888557
C 6.0 -15.5337176944 -17.5079484489 -7.9827713797
C 6.0 -13.9261485836 -17.9276565907 -10.0539809821
C 6.0 -13.5683648727 -16.0750032474 -11.9226365250
C 6.0 -11.5089944036 -16.1617870237 -13.5869182024
C 6.0 -10.8114927621 -14.0162904030 -14.9843025402
C 6.0 -12.1682007479 -11.7556849032 -14.7320241208
C 6.0 -11.1702969251 -9.4425998230 -15.5711285998
C 6.0 -12.1600409111 -7.1311323482 -14.7207878101
C 6.0 -10.7977279980 -4.8724430306 -14.9647986783
C 6.0 -11.4897740005 -2.7308071201 -13.5606831365
C 6.0 -13.5499551621 -2.8232449565 -11.8986540125
C 6.0 -13.9057659991 -0.9742718545 -10.0273490737
C 6.0 -15.5157936434 -1.3961099066 -7.9593841308
C 6.0 -15.3807198093 0.0912393344 -5.7726007767
C 6.0 -16.5124521369 -0.7278342003 -3.5169784844
C 6.0 -17.7923314230 -3.0447850929 -3.4235920055
C 6.0 -18.3744445060 -4.2148410636 -1.1129754744
C 6.0 -19.0087726078 -6.7899215342 -0.9959001464
C 6.0 -18.9161193426 -8.1324225601 1.2852119039
C 6.0 -18.9166106713 -10.7852936010 1.2814589081
C 6.0 -19.0113426351 -12.1242702879 -1.0022577516
C 6.0 -18.3803952531 -14.6998761023 -1.1262426736
C 6.0 -17.8041289824 -15.8657312121 -3.4410455147
C 6.0 -16.5244443380 -18.1827563710 -3.5379865682
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C 6.0 -14.9954027906 -21.9720519291 7.7273276693
C 6.0 -16.5335112433 -19.8555777201 7.7283405624
C 6.0 -16.1069282783 -18.5482388256 9.9547552499
C 6.0 -14.3073989119 -19.8566359667 11.3314943313
C 6.0 -13.6202227332 -21.9723164907 9.9534664568
C 6.0 -13.9945207596 -22.9228864571 5.5083773994
C 6.0 -14.9152746293 -21.9384148065 3.2344115369
C 6.0 -16.4785050992 -19.7870373585 3.2354830115
C 6.0 -17.1299994719 -18.6091579223 5.5102425590
C 6.0 -17.6931340367 -16.0327130696 5.6794297266
C 6.0 -17.2592510602 -14.7042508180 7.9423142360
C 6.0 -16.2588244532 -15.9415167831 10.0525977026
C 6.0 -14.8214478443 -14.7055490597 11.8949709366
C 6.0 -12.9934251895 -16.0357800948 13.2956452873
C 6.0 -12.5915107076 -18.6116240147 12.8603884800
C 6.0 -10.2655717112 -19.7904577626 13.2934758819
C 6.0 -9.5663371909 -21.9392462860 11.8904866168
C 6.0 -11.1877674418 -22.9226596900 10.0488862808
C 6.0 -10.3196424409 -24.2542173127 7.9369927676
C 6.0 -11.7176617266 -24.2545574634 5.6741063685
C 6.0 -10.6294535679 -25.1008712470 3.4257425137
C 6.0 -11.7886870778 -24.4992391843 1.1138364335
C 6.0 -13.8166559702 -22.7904166653 0.9930999505
C 6.0 -14.5329490469 -21.6512142509 -1.2889618762
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C 6.0 -16.9518833489 -18.4762100299 0.9960934654
C 6.0 -17.9494073368 -16.0192676691 1.1186847145
C 6.0 -18.1619863927 -14.7342936817 3.4322715170
C 6.0 -18.4868510769 -12.1077578622 3.5306865567
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C 6.0 -9.0309853775 -16.0269607436 15.5664042848
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C 6.0 3.1911613782 -27.8394810456 -3.5350423751
C 6.0 4.3161360457 -27.0101181041 -5.7895383908
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
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
PC GAMESS IS RUNNING IN SMP MODE USING 2 WORKING THREADS IF POSSIBLE.
----------------
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 = 0.44 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.43 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 101.12%, TOTAL = 101.12%
--------------------------------
SINGLE POINT ENERGY AND GRADIENT
--------------------------------
MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 19220760 WORDS.
...... END OF ONE- AND TWO-ELECTRON INTEGRALS......
CPU TIME: STEP = 1.14 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 1.15 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 99.13%, TOTAL = 99.68%
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.16 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 6.67 , TOTAL = 8.2 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 2.34%, TOTAL = 21.02%
-------------
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 = 38.86 , TOTAL = 40.6 SECONDS ( 0.7 MIN)
WALL CLOCK TIME: STEP = 29.34 , TOTAL = 37.6 SECONDS ( 0.6 MIN)
CPU UTILIZATION: STEP = 132.43%, TOTAL = 107.98%
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 -2349.250634911 -1.117863519 0.020536297 0.009607767
4 3 0 -2349.366902779 -0.116267868 0.003679608 0.001627968
5 4 0 -2349.369264967 -0.002362188 0.009414155 0.001221060
6 5 0 -2349.371782627 -0.002517660 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 -0.000000178 0.000013688 0.000004985
11 10 0 -2349.371870173 -0.000000024 0.000009413 0.000001437
12 11 0 -2349.371870173 0.000000000 0.000003442 0.000000482
13 12 0 -2349.371870175 -0.000000002 0.000001052 0.000000506
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 2.3 SECONDS ( 0.2 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 139.1 SECONDS ( 10.7 SEC/ITER)
FINAL ENERGY IS -2349.3718701753 AFTER 13 ITERATIONS
HEAT OF FORMATION IS 3123.66310 KCAL/MOL
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 157.00 , TOTAL = 197.6 SECONDS ( 3.3 MIN)
WALL CLOCK TIME: STEP = 95.93 , TOTAL = 133.5 SECONDS ( 2.2 MIN)
CPU UTILIZATION: STEP = 163.66%, TOTAL = 147.99%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -2349.3718701753
4.990204054E-02 3.629336972E-02-9.263115090E-03 4.991778337E-02-3.624713899E-02
-9.341131879E-03-1.910160090E-02-5.870032108E-02-9.303282448E-03-6.169086989E-02
-1.155202873E-05-9.313126644E-03-1.914610950E-02 5.885290660E-02-9.175782307E-03
-1.119967970E-02-7.953721872E-03-2.406745732E-02 7.587265490E-03-1.435073370E-02
-3.182891893E-03 7.545325823E-03 1.430913837E-02-3.206464636E-03-1.118832766E-02
8.157867086E-03-2.409237626E-02-1.139541355E-02-1.154999767E-02-3.233256612E-03
1.601996258E-02-2.670496256E-03-3.200736009E-03 4.358609261E-03 1.316361337E-02
-2.413106917E-02-1.450802747E-02 7.232667236E-03-3.224380968E-03 2.467235486E-03
-1.598691298E-02-3.277504426E-03 1.379845071E-02 3.983284942E-05-2.408774639E-02
2.372932158E-03 1.612772310E-02-3.182439446E-03-1.445222857E-02-7.185515921E-03
-3.220057861E-03 4.325087261E-03-1.296821967E-02-2.396459195E-02 1.593936796E-02
2.827211782E-03-3.083199643E-03-1.145276099E-02 1.172883967E-02-3.101881800E-03
-4.090174151E-03 1.380368887E-02 1.178836917E-04 1.301724954E-02 9.509286495E-03
4.384689970E-03 1.186911373E-02-7.928976388E-03 1.218066639E-04-6.943541825E-03
5.262131909E-03-8.375459222E-03-6.925765498E-03-5.142892938E-03-8.371974979E-03
1.175069523E-02 8.150894250E-03 2.377708886E-06 1.317470649E-02-9.335691971E-03
4.384200302E-03-4.117073141E-03-1.377103496E-02 1.054290376E-05 2.838106440E-03
8.166952304E-03-8.342533559E-03-7.237216324E-03 4.929460383E-03-8.347912948E-03
1.146488637E-02-8.748801528E-03 3.795655370E-05-4.923791635E-03-1.531148120E-02
4.348869848E-03-1.419082030E-02-4.182173564E-04-3.743161968E-06 8.776602495E-03
-2.704367283E-04-8.405497478E-03 2.409093468E-03 8.249871767E-03-8.317277774E-03
-4.695208252E-03-1.340434464E-02-6.318210521E-05-1.613665207E-02 1.188832559E-04
4.413876649E-03-4.735663970E-03 1.344561248E-02 5.842523550E-06 2.533116231E-03
-8.445951798E-03-8.432501366E-03 8.651478325E-03 1.405183308E-04-8.344843899E-03
-1.403775781E-02 4.167224473E-04-3.421454934E-05-4.766412807E-03 1.540109008E-02
4.424087717E-03 1.160809169E-02 8.782138500E-03 1.496272843E-04-7.092888887E-03
-5.031743441E-03-8.309592441E-03 2.543954973E-03-8.100000130E-03-8.310770306E-03
-8.682431924E-05 5.885486635E-02 2.157610818E-02-1.914232608E-02-2.397368853E-05
5.934502562E-02-3.414700024E-04-5.886840693E-02 2.128253590E-02 3.047730922E-02
-3.631212957E-02-4.060910815E-02 3.054594101E-02 3.643441290E-02-4.035405287E-02
2.338207410E-02-1.316351844E-02 6.758677055E-03-3.810267501E-03-7.260690356E-03
1.436637521E-02 3.995655830E-03 1.590565860E-02-7.397845665E-04 2.749872243E-02
-1.425005890E-04-1.609765844E-03 3.972312443E-03-1.612737712E-02-7.026735013E-04
-3.778029509E-03 6.979942943E-03 1.454720660E-02 2.345484616E-02 1.297190561E-02
6.993546788E-03 1.009333891E-02-2.690319982E-03-1.289606465E-02-2.174312065E-03
-1.160619070E-02 1.152648035E-02 1.654075360E-02 8.072723042E-03 2.057296160E-02
6.339325290E-03 1.434036728E-02-5.339071685E-03 6.276163250E-03-1.442247675E-02
-5.428532025E-03 1.635701706E-02-8.071023221E-03 2.054576838E-02-2.288403675E-03
1.169631157E-02 1.154852385E-02 9.929372822E-03 2.898949972E-03-1.309114513E-02
5.114913591E-03 8.596509456E-03-1.001930545E-02-6.172554146E-03 1.525979335E-02
2.548927857E-03-6.286805037E-03 3.211465998E-04 1.264408944E-02 1.133189607E-02
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..... END OF SINGLE POINT GRADIENT .....
CPU TIME: STEP = 6.61 , TOTAL = 204.2 SECONDS ( 3.4 MIN)
WALL CLOCK TIME: STEP = 6.63 , TOTAL = 140.2 SECONDS ( 2.3 MIN)
CPU UTILIZATION: STEP = 99.71%, TOTAL = 145.70%
I/O STATISTICS:
DATA READ TOTAL = 2043.221 MB, DATA WRITTEN TOTAL = 1890.691 MB
61276877 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 12:02:12 LT 17-JUL-2006