----- GAMESS execution script 'rungms' ----- This job is running on host chemcompute-node-0.novalocal under operating system Linux at Wed May 26 14:49:23 UTC 2021 SLURM has assigned the following compute nodes to this run: chemcompute-node-0 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 62903276 15390412 47512864 25% / GAMESS temporary binary files will be written to /scratch/258532 GAMESS supplementary output files will be written to /data/slurm/287506 Copying input file 287506.inp to your run's scratch directory... The generated host list is chemcompute-node-0.novalocal Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /data/gamess-2019R1-ddi/gamess.00.x 287506 ****************************************************** * GAMESS VERSION = 30 JUN 2019 (R1) * * 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) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, BUU PHAM, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH UNIVERSITY OF MINNESOTA: YINAN SHU UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO, YUYA NAKAJIMA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES: IGOR S. GERASIMOV EXECUTION OF GAMESS BEGUN Wed May 26 14:49:23 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>!! filename=water_monomer INPUT CARD>!generalInstructions.xml INPUT CARD>!1 INPUT CARD>! INPUT CARD>! GAMESS Calculation input file INPUT CARD>! INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=ENERGY INPUT CARD> COORD=UNIQUE MULT=1 INPUT CARD> ICHARG=0 INPUT CARD> MOLPLT=.FALSE. PLTORB=.FALSE. $END INPUT CARD> $SYSTEM TIMLIM=2879 MWORDS=300 $END INPUT CARD> INPUT CARD> $FORCE METHOD=SEMINUM NVIB=2 $END INPUT CARD> $STATPT OPTTOL=0.0005 NSTEP=999 $END INPUT CARD> $STATPT IHREP=20 HSSEND=.TRUE. $END INPUT CARD> INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 INPUT CARD> NDFUNC=1 NPFUNC=0 $END INPUT CARD> INPUT CARD> $SCF DIRSCF=.T. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> INPUT CARD> $DATA INPUT CARD> INPUT CARD> C1 INPUT CARD>O 8 0.00000000 0.00000000 0.00000000 INPUT CARD>H 1 1.75000000 0.00000000 0.00000000 INPUT CARD>H 1 -0.25324574 -0.91280290 0.00000000 INPUT CARD> $END 300000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 3.3070204785 0.0000000000 0.0000000000 H 1.0 -0.4785650562 -1.7249473618 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 1 O 0.0000000 1.7500000 * 0.9472817 * 2 H 1.7500000 * 0.0000000 2.2014092 * 3 H 0.9472817 * 2.2014092 * 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 PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) O 1 S 1 5484.6716600 0.001831074430 1 S 2 825.2349460 0.013950172200 1 S 3 188.0469580 0.068445078098 1 S 4 52.9645000 0.232714335992 1 S 5 16.8975704 0.470192897984 1 S 6 5.7996353 0.358520852987 2 L 7 15.5396162 -0.110777549525 0.070874268231 2 L 8 3.5999336 -0.148026262701 0.339752839147 2 L 9 1.0137618 1.130767015354 0.727158577316 3 L 10 0.2700058 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 H 5 S 12 18.7311370 0.033494604338 5 S 13 2.8253944 0.234726953484 5 S 14 0.6401217 0.813757326146 6 S 15 0.1612778 1.000000000000 H 7 S 16 18.7311370 0.033494604338 7 S 17 2.8253944 0.234726953484 7 S 18 0.6401217 0.813757326146 8 S 19 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 8 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 19 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 7.1284943014 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 300000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 300000000 WORDS. TIMLIM= 2879.00 MINUTES, OR 2.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 ---------------- 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 ORBITAL PRINTING OPTION: NPREO= 1 19 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 19 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 5056 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 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 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 71.43% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 7.1284943014 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 70 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 48541 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 190 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -75.5755684609 -75.5755684609 0.351931124 0.000000000 6528 0 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.8070703759 -0.2315019150 0.104162561 0.064317655 6528 0 3 2 0 -75.8216451737 -0.0145747978 0.059187228 0.053366681 6528 0 4 3 0 -75.8313559050 -0.0097107312 0.010284201 0.004894531 6528 0 5 4 0 -75.8316855574 -0.0003296524 0.008960916 0.001996710 6528 0 6 5 0 -75.8317815650 -0.0000960076 0.001459891 0.000734074 6528 0 7 6 0 -75.8317873498 -0.0000057848 0.000747382 0.000234367 6528 0 8 7 0 -75.8317880292 -0.0000006793 0.000162451 0.000063787 6527 1 9 8 0 -75.8317880728 -0.0000000437 0.000055193 0.000025081 6527 1 10 9 0 -75.8317880773 -0.0000000044 0.000007651 0.000003156 6526 2 11 10 0 -75.8317880773 -0.0000000001 0.000001964 0.000000791 6520 6 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8317880773 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.6085 -1.2826 -0.6308 -0.4991 -0.4503 A A A A A 1 O 1 S 0.994812 -0.215761 -0.066921 0.000000 0.025086 2 O 1 S 0.020589 0.494102 0.141292 0.000000 -0.076237 3 O 1 X 0.000324 -0.027318 0.120386 0.000000 0.426276 4 O 1 Y -0.001181 -0.092583 0.520508 0.000000 -0.164264 5 O 1 Z 0.000000 -0.000000 -0.000000 0.656671 0.000000 6 O 1 S 0.003718 0.476633 0.301222 0.000000 -0.092151 7 O 1 X -0.000088 -0.005222 0.078101 0.000000 0.364936 8 O 1 Y 0.000419 -0.050363 0.319212 0.000000 -0.132143 9 O 1 Z 0.000000 -0.000000 -0.000000 0.493125 0.000000 10 O 1 XX -0.004084 0.002038 0.008330 0.000000 0.009616 11 O 1 YY -0.003837 0.026984 -0.051797 0.000000 0.001343 12 O 1 ZZ -0.003656 -0.001846 0.004195 0.000000 -0.010972 13 O 1 XY 0.000002 0.008667 -0.011742 0.000000 -0.021075 14 O 1 XZ 0.000000 -0.000000 -0.000000 -0.001143 0.000000 15 O 1 YZ 0.000000 -0.000000 -0.000000 -0.028366 0.000000 16 H 2 S 0.000056 0.022838 0.050256 0.000000 0.217291 17 H 2 S -0.000052 0.018676 0.070717 0.000000 0.368755 18 H 3 S 0.000262 0.154949 -0.263312 0.000000 0.004092 19 H 3 S -0.000117 -0.002192 -0.143964 0.000000 0.019971 6 7 8 9 10 0.0248 0.2581 0.9620 1.1022 1.1281 A A A A A 1 O 1 S 0.044098 0.070985 0.011858 0.015563 -0.051758 2 O 1 S -0.062529 -0.038030 0.155254 -0.656038 -0.859807 3 O 1 X -0.391919 0.118914 0.190131 0.087560 0.168755 4 O 1 Y 0.063964 0.256402 -0.106788 -0.092975 -0.637432 5 O 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 6 O 1 S -0.334690 -1.074127 -0.444899 1.028684 1.872032 7 O 1 X -0.452272 0.233040 -0.376223 0.059622 -0.242546 8 O 1 Y 0.097996 0.612459 0.007923 0.633708 0.235734 9 O 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 10 O 1 XX 0.027210 0.047095 -0.007218 -0.274495 -0.271258 11 O 1 YY 0.008446 0.021957 0.075526 -0.048091 -0.438582 12 O 1 ZZ 0.015715 0.053323 0.099003 -0.281607 -0.262436 13 O 1 XY 0.017590 -0.010648 -0.009195 0.083202 -0.056660 14 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H 2 S 0.243985 -0.059210 -1.255753 -0.106714 0.120693 17 H 2 S 0.746241 -0.178402 1.290362 0.053321 -0.280977 18 H 3 S 0.024066 0.065779 -0.112764 1.071738 -0.603130 19 H 3 S 0.152137 1.684490 -0.027070 -0.720265 0.038728 11 12 13 14 15 1.1651 1.3020 1.3882 2.0513 2.0600 A A A A A 1 O 1 S 0.000000 -0.013454 -0.049438 0.001471 0.000000 2 O 1 S 0.000000 -0.366214 -1.097040 -0.038091 0.000000 3 O 1 X 0.000000 -0.955778 0.153063 -0.025269 0.000000 4 O 1 Y 0.000000 -0.041542 0.772167 -0.002433 0.000000 5 O 1 Z -0.951197 -0.000000 0.000000 -0.000000 0.007256 6 O 1 S 0.000000 0.694406 2.602446 0.052015 0.000000 7 O 1 X 0.000000 1.057064 -0.313742 0.067376 0.000000 8 O 1 Y 0.000000 -0.021273 -1.380856 -0.023551 0.000000 9 O 1 Z 1.045066 -0.000000 0.000000 -0.000000 0.024936 10 O 1 XX 0.000000 -0.168989 -0.307366 0.371548 0.000000 11 O 1 YY 0.000000 -0.124645 -0.380739 -0.453673 0.000000 12 O 1 ZZ 0.000000 -0.071307 -0.285291 0.082692 0.000000 13 O 1 XY 0.000000 -0.037438 -0.042002 0.874179 0.000000 14 O 1 XZ 0.000994 -0.000000 0.000000 -0.000000 0.338341 15 O 1 YZ -0.012122 -0.000000 0.000000 -0.000000 0.940569 16 H 2 S 0.000000 -0.288716 -0.115201 -0.053027 0.000000 17 H 2 S 0.000000 -0.154338 0.031194 -0.024122 0.000000 18 H 3 S 0.000000 -0.129800 -0.112942 -0.015093 0.000000 19 H 3 S 0.000000 0.069831 -1.273064 -0.000238 0.000000 16 17 18 19 2.1078 2.1236 2.8276 3.8699 A A A A 1 O 1 S -0.000000 0.006346 0.048141 -0.443386 2 O 1 S -0.000000 -0.051222 0.291718 0.445973 3 O 1 X -0.000000 -0.056823 -0.012414 -0.004713 4 O 1 Y -0.000000 -0.005741 -0.033959 0.107523 5 O 1 Z -0.000807 -0.000000 0.000000 -0.000000 6 O 1 S -0.000000 0.026107 -1.085704 3.116821 7 O 1 X -0.000000 0.079446 0.220180 0.012173 8 O 1 Y -0.000000 0.013699 0.812884 -0.263372 9 O 1 Z -0.009470 -0.000000 0.000000 -0.000000 10 O 1 XX -0.000000 0.860627 0.560409 -1.430047 11 O 1 YY -0.000000 0.022469 -0.984518 -1.496513 12 O 1 ZZ -0.000000 -0.842780 0.707606 -1.483298 13 O 1 XY -0.000000 -0.183317 -0.539126 -0.004919 14 O 1 XZ 0.941022 -0.000000 0.000000 -0.000000 15 O 1 YZ -0.338199 -0.000000 0.000000 -0.000000 16 H 2 S -0.000000 -0.102972 -0.035862 -0.036686 17 H 2 S -0.000000 -0.038525 0.032376 -0.125285 18 H 3 S -0.000000 -0.000478 1.292877 0.189347 19 H 3 S -0.000000 0.017925 0.112325 -0.624908 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 84.62% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -118.9780930485 TWO ELECTRON ENERGY = 36.0178106697 NUCLEAR REPULSION ENERGY = 7.1284943014 ------------------ TOTAL ENERGY = -75.8317880773 ELECTRON-ELECTRON POTENTIAL ENERGY = 36.0178106697 NUCLEUS-ELECTRON POTENTIAL ENERGY = -194.2765686912 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 7.1284943014 ------------------ TOTAL POTENTIAL ENERGY = -151.1302637201 TOTAL KINETIC ENERGY = 75.2984756427 VIRIAL RATIO (V/T) = 2.0070826458 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -46.9424726957 BARE H ENERGY= -118.9780930485 ELECTRONIC ENERGY = -82.9602828721 KINETIC ENERGY= 75.2984756427 N-N REPULSION= 7.1284943014 TOTAL ENERGY= -75.8317885706 SIGMA PART(1+2)= -75.4834721892 (K,V1,2)= 70.5898772787 -175.6125208524 29.5391713845 PI PART(1+2)= -7.4768106829 (K,V1,2)= 4.7085983640 -18.6640478388 6.4786387918 SIGMA SKELETON, ERROR= -68.3549778877 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999999 1.817855 1.575049 2.000000 1.268065 2 -0.000002 0.013412 0.042219 0.000000 0.729518 3 0.000003 0.168732 0.382732 0.000000 0.002418 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99573 1.97858 2 O 1 S 0.93907 0.75273 3 O 1 X 0.60007 0.57167 4 O 1 Y 0.91440 0.85860 5 O 1 Z 1.18724 1.16188 6 O 1 S 0.97919 0.53421 7 O 1 X 0.60440 0.64450 8 O 1 Y 0.58595 0.65453 9 O 1 Z 0.81115 0.83651 10 O 1 XX 0.00562 0.18693 11 O 1 YY 0.03365 0.21036 12 O 1 ZZ -0.00003 0.18381 13 O 1 XY 0.00291 0.00371 14 O 1 XZ 0.00000 0.00000 15 O 1 YZ 0.00161 0.00161 16 H 2 S 0.25587 0.27578 17 H 2 S 0.52928 0.50549 18 H 3 S 0.46953 0.43531 19 H 3 S 0.08436 0.20380 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.2471067 2 0.1842912 0.6046554 3 0.2295705 -0.0038002 0.3281149 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.660968 -0.660968 8.579630 -0.579630 2 H 0.785146 0.214854 0.781267 0.218733 3 H 0.553885 0.446115 0.639103 0.360897 ------------------------------- 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 1.750 0.950 1 3 0.947 0.763 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.713 1.713 0.000 2 H 0.950 0.950 0.000 3 H 0.764 0.764 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.158273 -0.096524 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.370278 -1.755948 0.000000 2.227334 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed May 26 14:49:23 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.69 + 0.68 = 0.138 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node chemcompute-node-0.novalocal were: -rw-r--r--. 1 chemcomp chemcomp 681 May 26 14:49 /scratch/258532/287506.F05 -rw-rw-r--. 1 chemcomp chemcomp 49152000 May 26 14:49 /scratch/258532/287506.F10 Wed May 26 14:49:26 UTC 2021 0.142u 0.076s 0:03.77 5.5% 0+0k 8+216io 0pf+0w Finishing Up... Looking for IR data... Looking for thermodynamics data... Looking for UV-Vis data... 258532