----- GAMESS execution script 'rungms' ----- This job is running on host Lab-pc under operating system Linux at Tuesday 05 May 2026 01:20:02 PM IST Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda2 479079112 253156112 201513608 56% / GAMESS temporary binary files will be written to /home/srr/jitendra/scratch GAMESS supplementary output files will be written to /home/srr/jitendra/scratch Copying input file ./h2o-cis.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/srr/jitendra/gamess/gamess.00.x h2o-cis ******************************************************* * * * GAMESS VERSION = 30 JUN 2020 (R1) * * * * doi.org/10.1063/5.0005188 * * * **************** 64 BIT LINUX VERSION ***************** GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, PRADIPTA BANDYOPADHYAY, MARIA BARYSZ, ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI, JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN, LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON, GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA, DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, J. EMILIANO DEUSTUA, TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER, IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON, JEFFREY GOUR, FENG LONG GU, EMILIE B. GUIDEZ, ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER, MASATAKE HARUTA, KIMIHIKO HIRAO, YASUHIRO IKABATA, TZVETELIN IORDANOV, STEPHAN IRLE, KAZUYA ISHIMURA, JOE IVANIC, FRANK JENSEN, JAN H. JENSEN, VISVALDAS KAIRYS, MUNEAKI KAMIYA, MICHIO KATOUDA, NAOAKI KAWAKAMI, DAN KEMP, BERNARD KIRTMAN, KAZUO KITAURA, MARIUSZ KLOBUKOWSKI, MASATO KOBAYASHI, PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, JIMMY KROMANN, STANISLAW KUCHARSKI, HENRY KURTZ, SAROM SOK LEANG, HUI LI, SHUHUA LI, WEI LI, JESSE LUTZ, ALEKSANDR O. LYKHIN, MARCIN MAKOWSKI, JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI, GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV, EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI, JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE, TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA, YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD, HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI, BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE, SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP, KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA, NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER, JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER, YINAN SHU, DEJUN SI, JONATHAN SKONE, LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, MARK SPACKMAN, CASPER STEINMANN, WALT STEVENS, PEIFENG SU, SHUJUN SU, CHET SWALINA, TETSUYA TAKETSUGU, ZHEN TAO, NANDUN THELLAMUREGE SEIKEN TOKURA, JACOPO TOMASI, TSUGUKI TOUMA, TAKAO TSUNEDA, HIROAKI UMEDA, JORGE LUIS GALVEZ VALLEJO, YALI WANG, SIMON WEBB, AARON WEST, THERESA L. WINDUS, MARTA WLOCH, PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG, SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV, TOBY ZENG WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP (IN ALPHABETICAL ORDER): EP ANALYTICS, FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX, INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY, JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ, KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY, MIE UNIVERSITY, MOSCOW STATE UNIVERSITY, N. COPERNICUS UNIVERSITY, NAGOYA UNIVERSITY, NANJING UNIVERSITY, NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, NATIONAL INST. OF STANDARDS AND TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY, PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY, UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA, UNIVERSITY OF CALIFORNIA AT SANTA BARBARA, UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA, UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA, UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND, UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA, UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO, UNIVERSITY OF ZURICH, WASEDA UNIVERSITY, YALE UNIVERSITY GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE: MARK S. GORDON (TEAM LEAD), BRETT BODE (SENIOR ADVISOR), GIUSEPPE BARCA, COLLEEN BERTONI, KRISTOPHER KEIPERT (ADVISOR), SAROM S. LEANG (DEVELOPMENT LEAD), BUU PHAM, JORGE LUIS GALVEZ VALLEJO (WEBSITE ADMINISTRATOR), PENG XU EXECUTION OF GAMESS BEGUN Tue May 5 13:20:21 2026 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS RUNTYP=ENERGY SCFTYP=RHF CITYP=CIS $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $SYSTEM MWORDS=200 $END INPUT CARD> $GUESS GUESS=MOREAD NORB=7 $END INPUT CARD> $CIS NSTATE=3 MULT=1 $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>h2o.log INPUT CARD>C1 INPUT CARD>O 8.0 0.0000000000 0.0000000000 0.1068300000 INPUT CARD>H 1.0 0.0000000000 0.7851780000 -0.4273190000 INPUT CARD>H 1.0 0.0000000000 -0.7851780000 -0.4273190000 INPUT CARD> $END INPUT CARD> INPUT CARD> INPUT CARD>--- CLOSED SHELL ORBITALS --- GENERATED AT Tue May 5 12:52:48 2026 INPUT CARD>h2o.log INPUT CARD>E(RHF)= -74.9576302882, E(NUC)= 9.2527993481, 13 ITERS INPUT CARD> $VEC INPUT CARD> 1 1 9.94094118E-01 2.68112059E-02 0.00000000E+00 0.00000000E+00-4.17167882E-03 INPUT CARD> 1 2-6.09676466E-03-6.09676466E-03 INPUT CARD> 2 1-2.33015481E-01 8.31934094E-01 0.00000000E+00 0.00000000E+00-1.24308763E-01 INPUT CARD> 2 2 1.60756882E-01 1.60756882E-01 INPUT CARD> 3 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.97843453E-01 0.00000000E+00 INPUT CARD> 3 2 4.40292254E-01-4.40292254E-01 INPUT CARD> 4 1-9.88244932E-02 5.16685480E-01-0.00000000E+00-0.00000000E+00 8.00617427E-01 INPUT CARD> 4 2-2.66309470E-01-2.66309470E-01 INPUT CARD> 5 1 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 INPUT CARD> 5 2 0.00000000E+00 0.00000000E+00 INPUT CARD> 6 1-1.36611899E-01 9.13717803E-01-0.00000000E+00-0.00000000E+00-7.01994678E-01 INPUT CARD> 6 2-8.09346205E-01-8.09346205E-01 INPUT CARD> 7 1-0.00000000E+00-0.00000000E+00-0.00000000E+00 1.01490217E+00-0.00000000E+00 INPUT CARD> 7 2-8.42238179E-01 8.42238179E-01 INPUT CARD> $END 200000000 WORDS OF MEMORY AVAILABLE * * * WARNING * * * OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS. YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY A) TRANSLATION TO THE CENTER OF MASS, THEN B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR. HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY, SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES, OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA WILL NOT BE USED CORRECTLY IN THIS RUN. THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION. AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED. BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- h2o.log 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= 1.753 IYY= 0.511 IZZ= 1.243 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 0.1129663669 H 1.0 0.0000000000 1.4837712716 -0.8964288797 H 1.0 0.0000000000 -1.4837712716 -0.8964288797 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 1 O 0.0000000 0.9496419 * 0.9496419 * 2 H 0.9496419 * 0.0000000 1.5703560 * 3 H 0.9496419 * 1.5703560 * 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 1 130.7093214 0.154328967295 1 S 2 23.8088661 0.535328142282 1 S 3 6.4436083 0.444634542185 2 L 4 5.0331513 -0.099967229187 0.155916274999 2 L 5 1.1695961 0.399512826089 0.607683718598 2 L 6 0.3803890 0.700115468880 0.391957393099 H 3 S 7 3.4252509 0.154328967295 3 S 8 0.6239137 0.535328142282 3 S 9 0.1688554 0.444634542185 H 4 S 10 3.4252509 0.154328967295 4 S 11 0.6239137 0.535328142282 4 S 12 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 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 9.2527993481 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =CIS CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 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= 200000000 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= 200000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 0 Using Gaussians for PCM contribution to MEP, params: 0.10000E+01 0.10000E-07 ---------------- 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 ORBITAL PRINTING OPTION: NPREO= 1 7 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------ CI-SINGLES CONTROL INFORMATION ------------------------------ NACORE = 1 NBCORE = 1 NSTATE = 3 IROOT = 1 HAMTYP = SAPS SAP MULT = 1 DIAGZN = DAVID MXVEC = 24 NDAVIT = 50 DAVCVG = 1.00E-05 CISPRP = F NGSVEC = 10 MNMEDG = F MNMEOP = F CHFSLV = CONJG RDCISV = F DGAPRX = T NUMBER OF CORE -A- ORBITALS = 1 NUMBER OF CORE -B- ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 7 NUMBER OF BASIS FUNCTIONS = 7 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 7 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 MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ---------------------- 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 -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89366 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.2527993481 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-06 MEMORY REQUIRED FOR RHF ITERS= 30441 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -74.9576302882 -74.9576302882 0.000001670 0.000000000 2 1 0 -74.9576302882 -0.0000000000 0.000000726 0.000000000 3 2 0 -74.9576302882 -0.0000000000 0.000000316 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -74.9576302882 AFTER 3 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2299 -1.2633 -0.6324 -0.4366 -0.3858 A A A A A 1 O 1 S 0.994094 -0.000005 0.000000 -0.000824 0.000000 2 O 1 S 0.026811 0.999994 0.000000 0.000685 0.000000 3 O 1 X -0.000000 0.000000 0.999440 -0.000000 0.000000 4 O 1 Y -0.000000 0.000000 0.000003 -0.999940 0.000000 5 O 1 Z -0.004172 -0.000009 0.000000 0.000008 1.000000 6 H 2 S -0.006097 0.000057 0.000003 -0.000008 0.000000 7 H 3 S -0.006097 0.000757 -0.000093 -0.000008 0.000000 6 7 0.5988 0.7732 A A 1 O 1 S -0.000612 -0.000000 2 O 1 S 0.000719 -0.000000 3 O 1 X -0.000000 -0.000000 4 O 1 Y -0.000000 0.004902 5 O 1 Z -0.000994 -0.000000 6 H 2 S -0.999347 -0.000238 7 H 3 S -0.000347 0.999238 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 40.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5249822773 TWO ELECTRON ENERGY = 38.3145526410 NUCLEAR REPULSION ENERGY = 9.2527993481 ------------------ TOTAL ENERGY = -74.9576302882 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.3145526410 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1348812464 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.2527993481 ------------------ TOTAL POTENTIAL ENERGY = -149.5675292573 TOTAL KINETIC ENERGY = 74.6098989691 VIRIAL RATIO (V/T) = 2.0046606593 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.8958770986 BARE H ENERGY= -122.5249822773 ELECTRONIC ENERGY = -84.2104296879 KINETIC ENERGY= 74.6098989691 N-N REPULSION= 9.2527993481 TOTAL ENERGY= -74.9576303399 SIGMA PART(1+2)= -76.3604447069 (K,V1,2)= 69.5524365171 -177.1490835871 31.2362023631 PI PART(1+2)= -7.8499849811 (K,V1,2)= 5.0574624520 -19.9857976593 7.0783502262 SIGMA SKELETON, ERROR= -67.1076453588 -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 --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99746 1.99572 2 O 1 S 1.80855 1.64987 3 O 1 X 2.00000 2.00000 4 O 1 Y 1.05963 1.08818 5 O 1 Z 1.52070 1.53362 6 H 2 S 0.80683 0.86630 7 H 3 S 0.80683 0.86630 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8452608 2 0.2705393 0.5813156 3 0.2705393 -0.0450246 0.5813156 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.386339 -0.386339 8.267392 -0.267392 2 H 0.806830 0.193170 0.866304 0.133696 3 H 0.806830 0.193170 0.866304 0.133696 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000000 -1.686284 1.686284 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 60.00% MXVEC CANNOT BE BIGGER THAN THE NUMBER OF CIS CONFIGS SETTING MXVEC = NCFG --------------------------------------------- ATOMIC ORBITAL BASIS CI-SINGLES ENERGY PROGRAM WRITTEN BY SIMON P. WEBB --------------------------------------------- # CORE ORBITALS = 1 # OCCUPIED ORBITALS = 4 # MOLECULAR ORBITALS = 7 # BASIS FUNCTIONS = 7 NUMBER OF CIS SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS 8 APPROXIMATING CIS HAMILTONIAN DIAGONAL ELEMENTS USING ONLY ORBITAL ENERGIES -CIS- HAM. DIAGONAL ELEMENTS TOOK 0.000 SECONDS MIN MEMORY REQ. FOR CIS ENERGY FOCK-LIKE BUILDS = 98 WORDS MEMORY REQ. FOR SINGLE BATCH BUILDS = 784 WORDS MEMORY AVAILABLE = 199969198 WORDS SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED UNIT VECTOR GUESS AT CIS COEFFICIENTS ... USING IN MEMORY DIAGONALIZTION TO FIND CIS EIGENVALUES AND EIGENVECTORS ... STATE 1 ENERGY= -74.4780276056 STATE 2 ENERGY= -74.3788313978 STATE 3 ENERGY= -74.3643612830 -------------------------------------------------------- RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS) BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION -------------------------------------------------------- PRINTING CIS COEFFICIENTS LARGER THAN 0.050000 RHF REFERENCE ENERGY = -74.9576302882 EXCITED STATE 1 ENERGY= -74.4780276056 S = 0.0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 5 6 1.00000000 ---------------------------------------------- EXCITED STATE 2 ENERGY= -74.3788313978 S = 0.0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 5 7 1.00000000 ---------------------------------------------- EXCITED STATE 3 ENERGY= -74.3643612830 S = 0.0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 2 6 0.06082414 3 7 0.18796724 4 6 0.98029013 ---------------------------------------------- --------------------------------------------------------------------- CI-SINGLES EXCITATION ENERGIES STATE HARTREE EV KCAL/MOL CM-1 NM --------------------------------------------------------------------- 1A 0.4796026826 13.0507 300.9553 105260.62 95.00 1A 0.5787988903 15.7499 363.2018 127031.67 78.72 1A 0.5932690052 16.1437 372.2820 130207.50 76.80 -CIS- ENERGY TOOK 0.000 SECONDS --------------------------------------------------------------------- CIS TRANSITION DIPOLE MOMENTS AND EXPECTATION VALUES OF DIPOLE MOMENTS --------------------------------------------------------------------- GROUND STATE (SCF) DIPOLE= 0.000000 -0.000000 -1.686284 DEBYE TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9576302882 -74.4780276056 EXCITATION ENERGY = 3.1556E+15 [1/SEC] = 105260.62 [1/CM] = 13.05 [EV] X Y Z NORM TRANSITION DIPOLE = 0.112942 0.000000 0.000000 0.112942 E*BOHR TRANSITION DIPOLE = 0.287071 0.000000 0.000000 0.287071 DEBYE OSCILLATOR STRENGTH = 0.004078 EINSTEIN COEFFICIENTS: A= 3.0142E+07 1/SEC; B= 5.1768E+06 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 2 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9576302882 -74.3788313978 EXCITATION ENERGY = 3.8083E+15 [1/SEC] = 127031.67 [1/CM] = 15.75 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 1.2799E-21 1/SEC; B= 1.2506E-22 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 3 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9576302882 -74.3643612830 EXCITATION ENERGY = 3.9035E+15 [1/SEC] = 130207.50 [1/CM] = 16.14 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.000000 -0.394340 0.394340 E*BOHR TRANSITION DIPOLE = 0.000000 -0.000000 -1.002320 1.002320 DEBYE OSCILLATOR STRENGTH = 0.061504 EINSTEIN COEFFICIENTS: A= 6.9554E+08 1/SEC; B= 6.3110E+07 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 1 STATE MULTIPLICITY = 1 STATE ENERGY = -74.4780276056 X Y Z NORM STATE DIPOLE = 0.000000 -0.000000 0.242899 0.242899 E*BOHR STATE DIPOLE = 0.000000 -0.000000 0.617392 0.617392 DEBYE TRANSITION BETWEEN EXCITED STATES 1 AND 2 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.4780276056 -74.3788313978 TRANSITION ENERGY = 6.5268E+14 [1/SEC] = 21771.05 [1/CM] = 2.70 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 1.115458 -0.000000 1.115458 E*BOHR TRANSITION DIPOLE = 0.000000 2.835234 -0.000000 2.835234 DEBYE OSCILLATOR STRENGTH = 0.082283 EINSTEIN COEFFICIENTS: A= 2.6015E+07 1/SEC; B= 5.0497E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 3 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.4780276056 -74.3643612830 TRANSITION ENERGY = 7.4789E+14 [1/SEC] = 24946.87 [1/CM] = 3.09 [EV] X Y Z NORM TRANSITION DIPOLE = -0.196616 0.000000 0.000000 0.196616 E*BOHR TRANSITION DIPOLE = -0.499751 0.000000 0.000000 0.499751 DEBYE OSCILLATOR STRENGTH = 0.002929 EINSTEIN COEFFICIENTS: A= 1.2161E+06 1/SEC; B= 1.5689E+07 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 2 STATE MULTIPLICITY = 1 STATE ENERGY = -74.3788313978 X Y Z NORM STATE DIPOLE = 0.000000 -0.000000 -0.058909 0.058909 E*BOHR STATE DIPOLE = 0.000000 -0.000000 -0.149732 0.149732 DEBYE TRANSITION BETWEEN EXCITED STATES 2 AND 3 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.3788313978 -74.3643612830 TRANSITION ENERGY = 9.5209E+13 [1/SEC] = 3175.82 [1/CM] = 0.39 [EV] X Y Z NORM TRANSITION DIPOLE = -0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = -0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 2.1011E-26 1/SEC; B= 1.3139E-22 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 3 STATE MULTIPLICITY = 1 STATE ENERGY = -74.3643612830 X Y Z NORM STATE DIPOLE = 0.000000 -0.000000 0.403419 0.403419 E*BOHR STATE DIPOLE = 0.000000 -0.000000 1.025397 1.025397 DEBYE CIS NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 2.0000 2.0000 2.0000 2.0000 1.0000 1.0000-0.0000 THERE ARE 9.0000 ELECTRONS IN PRINCIPAL CIS NATURAL ORBITALS. THERE ARE 1.0000 ELECTRONS IN SECONDARY CIS NATURAL ORBITALS. -------------------- CIS NATURAL ORBITALS -------------------- 1 2 3 4 5 2.0000 2.0000 2.0000 2.0000 1.0000 1 O 1 S -0.154543 0.049716 0.064890 1.010801 0.136609 2 O 1 S -0.754703 0.015683 0.506967 -0.364634 -0.913698 3 O 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.006745 4 O 1 Y -0.029838 -0.596512 -0.007786 0.025277 0.000000 5 O 1 Z -0.656167 0.033432 -0.456971 -0.126352 0.701978 6 H 2 S 0.156613 -0.451796 0.248670 0.013184 0.809328 7 H 3 S 0.200563 0.426828 0.260138 -0.024047 0.809328 6 7 1.0000 -0.0000 1 O 1 S 0.000921 -0.000000 2 O 1 S -0.006163 0.000000 3 O 1 X 0.999977 0.000000 4 O 1 Y -0.000000 -1.014902 5 O 1 Z 0.004735 -0.000000 6 H 2 S 0.005459 0.842238 7 H 3 S 0.005459 -0.842238 THE CIS NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH CIS ENERGY ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 60.00% ------------------------------------------------------------- CIS PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1 USING THE EXPECTATION VALUE DENSITY ------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -120.3386723933 TWO ELECTRON ENERGY = 36.6078454396 NUCLEAR REPULSION ENERGY = 9.2527993481 ------------------ TOTAL ENERGY = -74.4780276056 ELECTRON-ELECTRON POTENTIAL ENERGY = 36.6078454396 NUCLEUS-ELECTRON POTENTIAL ENERGY = -195.1622453718 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.2527993481 ------------------ TOTAL POTENTIAL ENERGY = -149.3016005841 TOTAL KINETIC ENERGY = 74.8235729785 VIRIAL RATIO (V/T) = 1.9953818648 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99873 1.99786 2 O 1 S 1.90427 1.82493 3 O 1 X 1.00000 1.00000 4 O 1 Y 1.05963 1.08818 5 O 1 Z 1.76035 1.76681 6 H 2 S 1.13851 1.16111 7 H 3 S 1.13851 1.16111 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.1325073 2 -0.2047611 1.2363574 3 -0.2047611 0.1069112 1.2363574 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 7.722985 0.277015 7.677788 0.322212 2 H 1.138507 -0.138507 1.161106 -0.161106 3 H 1.138507 -0.138507 1.161106 -0.161106 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000000 0.617392 0.617392 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 60.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue May 5 13:20:21 2026 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.23 + 0.12 = 0.35 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node Lab-pc were: -rw-rw-r-- 1 srr srr 3395 May 5 13:20 /home/srr/jitendra/scratch/h2o-cis.dat -rw-rw-r-- 1 srr srr 1453 May 5 13:20 /home/srr/jitendra/scratch/h2o-cis.F05 -rw-rw-r-- 1 srr srr 180016 May 5 13:20 /home/srr/jitendra/scratch/h2o-cis.F08 -rw-rw-r-- 1 srr srr 1668720 May 5 13:20 /home/srr/jitendra/scratch/h2o-cis.F10 -rw-rw-r-- 1 srr srr 216 May 5 13:20 /home/srr/jitendra/scratch/h2o-cis.F12 Tuesday 05 May 2026 01:20:24 PM IST 13.0u 7.9s 0:24.02 87.1% 0+0k 0+32io 0pf+0w