******************************************************* * * * GAMESS VERSION = 30 JUN 2023 (R1) * * * * doi.org/10.1063/5.0005188 * * * *************** 64 BIT WINDOWS VERSION **************** GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, MELISA ALKAN, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, PRADIPTA BANDYOPADHYAY, TAYLOR A. BARNES, 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, DIPAYAN DATTA, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, J. EMILIANO DEUSTUA, TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, DMITRI FEDOROV, KATHERINE FERRERAS, MICHAEL FILATOV, ALEX FINDLATER,GRAHAM FLETCHER, MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER, IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON, JEFFREY R. 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, KONSTANTIN KOMAROV, PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, JIMMY KROMANN, STANISLAW A. KUCHARSKI, HENRY KURTZ, SAROM SOK LEANG, SEUNGHOON LEE, HUI LI, SHUHUA LI, WEI LI, JESSE J. LUTZ, ALEKSANDR O. LYKHIN, ILIAS MAGOULAS, 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, CHINAMI TAKASHIMA, 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, KYUNGPOOK NATIONAL UNIVERSITY KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY, MIE UNIVERSITY, THE MOLECULAR SCIENCES SOFTWARE INSTITUTE, 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, JACKSON HAYES (WEBSITE ADMINISTRATOR), PENG XU PARALLEL VERSION RUNNING ON 6 PROCESSORS IN 6 NODES. EXECUTION OF GAMESS BEGUN 14:59:47 05-MAR-2024 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN COORD=UNIQUE $END INPUT CARD> $SYSTEM MWORDS=200 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $TDDFT NSTATE=1 IROOT=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>Methane...excited state INPUT CARD>C1 INPUT CARD> C 6.0 0.0000000005 0.0000000002 0.0000000005 INPUT CARD> H 1.0 0.6252486296 0.6252486308 0.6252486301 INPUT CARD> H 1.0 -0.6252486296 -0.6252486303 0.6252486294 INPUT CARD> H 1.0 -0.6252486293 0.6252486297 -0.6252486298 INPUT CARD> H 1.0 0.6252486288 -0.6252486304 -0.6252486301 INPUT CARD> $END 200000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Methane...excited state 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 0.0000000009 0.0000000004 0.0000000009 H 1.0 1.1815485841 1.1815485864 1.1815485851 H 1.0 -1.1815485841 -1.1815485855 1.1815485838 H 1.0 -1.1815485836 1.1815485843 -1.1815485845 H 1.0 1.1815485826 -1.1815485857 -1.1815485851 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.0829624 * 1.0829624 * 1.0829624 * 1.0829624 * 2 H 1.0829624 * 0.0000000 1.7684702 * 1.7684702 * 1.7684702 * 3 H 1.0829624 * 1.7684702 * 0.0000000 1.7684702 * 1.7684702 * 4 H 1.0829624 * 1.7684702 * 1.7684702 * 0.0000000 1.7684702 * 5 H 1.0829624 * 1.7684702 * 1.7684702 * 1.7684702 * 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) C 1 S 1 71.6168373 0.154328967295 1 S 2 13.0450963 0.535328142282 1 S 3 3.5305122 0.444634542185 2 L 4 2.9412494 -0.099967229187 0.155916274999 2 L 5 0.6834831 0.399512826089 0.607683718598 2 L 6 0.2222899 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 H 5 S 13 3.4252509 0.154328967295 5 S 14 0.6239137 0.535328142282 5 S 15 0.1688554 0.444634542185 H 6 S 16 3.4252509 0.154328967295 6 S 17 0.6239137 0.535328142282 6 S 18 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 6 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 9 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 = 5 THE NUCLEAR REPULSION ENERGY IS 13.5226997965 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN 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 = 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 6 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 200000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 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 ORBITAL PRINTING OPTION: NPREO= 1 9 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 9 ..... DONE SETTING UP THE RUN ..... CPU 0: 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% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T HSSTYP=GENERAL THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 Old integral subroutine is used ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 CPHF =AO ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: 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 =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 4290 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 ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: 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 89377 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 = 2 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 76 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 76 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 141 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 912 6 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 104.17% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 13.5226997965 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF ITERS= 30693 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -39.6816529128 -39.6816529128 0.290477339 0.000000000 2 1 0 -39.7256641044 -0.0440111916 0.034975867 0.000000000 3 2 0 -39.7268001979 -0.0011360935 0.015778870 0.000000000 4 3 0 -39.7268599865 -0.0000597886 0.002633827 0.000000000 5 0 0 -39.7268634496 -0.0000034631 0.001116657 0.000000000 6 1 0 -39.7268636696 -0.0000002200 0.000004978 0.000000000 7 2 0 -39.7268636696 -0.0000000000 0.000001292 0.000000000 8 3 0 -39.7268636696 -0.0000000000 0.000000318 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 -39.7268636696 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0297 -0.9121 -0.5205 -0.5205 -0.5205 A A A A A 1 C 1 S 0.991925 -0.221433 -0.000000 -0.000000 -0.000000 2 C 1 S 0.038358 0.627573 0.000000 0.000000 0.000000 3 C 1 X 0.000000 -0.000000 0.154315 -0.027216 0.550089 4 C 1 Y 0.000000 -0.000000 0.492575 -0.248747 -0.150488 5 C 1 Z 0.000000 -0.000000 0.246391 0.514330 -0.043673 6 H 2 S -0.007008 0.180566 0.469800 0.125364 0.187192 7 H 3 S -0.007008 0.180566 -0.210633 0.415636 -0.233130 8 H 4 S -0.007008 0.180566 0.048316 -0.387009 -0.345483 9 H 5 S -0.007008 0.180566 -0.307483 -0.153991 0.391420 6 7 8 9 0.7193 0.7193 0.7193 0.7611 A A A A 1 C 1 S -0.000000 -0.000000 0.000000 -0.252323 2 C 1 S 0.000000 0.000000 -0.000000 1.632944 3 C 1 X 1.064402 -0.073952 -0.292714 -0.000000 4 C 1 Y -0.294763 -0.486582 -0.948923 -0.000000 5 C 1 Z -0.065307 0.990894 -0.487818 -0.000000 6 H 2 S -0.391422 -0.239166 0.961118 -0.667756 7 H 3 S 0.464008 -0.862182 -0.418924 -0.667756 8 H 4 S 0.719042 0.779987 0.093581 -0.667756 9 H 5 S -0.791629 0.321361 -0.635775 -0.667756 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 86.80% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -79.4924367971 TWO ELECTRON ENERGY = 26.2428733310 NUCLEAR REPULSION ENERGY = 13.5226997965 ------------------ TOTAL ENERGY = -39.7268636696 ELECTRON-ELECTRON POTENTIAL ENERGY = 26.2428733310 NUCLEUS-ELECTRON POTENTIAL ENERGY = -118.9581568082 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.5226997965 ------------------ TOTAL POTENTIAL ENERGY = -79.1925836807 TOTAL KINETIC ENERGY = 39.4657200111 VIRIAL RATIO (V/T) = 2.0066169744 --------------------------------------- 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 2.003989 1.176026 1.027558 1.027558 1.027558 2 -0.000997 0.205994 0.592967 0.042223 0.094141 3 -0.000997 0.205994 0.119195 0.464121 0.146016 4 -0.000997 0.205994 0.006272 0.402390 0.320670 5 -0.000997 0.205994 0.254008 0.063708 0.411615 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99200 1.98568 2 C 1 S 1.18802 0.99882 3 C 1 X 1.02756 1.05334 4 C 1 Y 1.02756 1.05334 5 C 1 Z 1.02756 1.05334 6 H 2 S 0.93433 0.96387 7 H 3 S 0.93433 0.96387 8 H 4 S 0.93433 0.96387 9 H 5 S 0.93433 0.96387 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7191898 2 0.3858746 0.6082443 3 0.3858746 -0.0199303 0.6082443 4 0.3858746 -0.0199303 -0.0199303 0.6082443 5 0.3858746 -0.0199303 -0.0199303 -0.0199303 0.6082443 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.262688 -0.262688 6.144528 -0.144528 2 H 0.934328 0.065672 0.963868 0.036132 3 H 0.934328 0.065672 0.963868 0.036132 4 H 0.934328 0.065672 0.963868 0.036132 5 H 0.934328 0.065672 0.963868 0.036132 ------------------------------- 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 1.083 0.991 1 3 1.083 0.991 1 4 1.083 0.991 1 5 1.083 0.991 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.965 3.965 -0.000 2 H 0.996 0.996 -0.000 3 H 0.996 0.996 0.000 4 H 0.996 0.996 0.000 5 H 0.996 0.996 0.000 --------------------- 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 -0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 78.12% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 74.40% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 8577 WORDS REQUIRED, 199999999 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 221 CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 65.10% ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 65.10% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 20 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 15 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES -FA- WILL USE 1155 WORDS, -TA- WILL USE 2307 WORDS, -FCK- WILL USE 32665 WORDS, -WXY- AND -YA- WILL USE 33444 WORDS, THERE ARE 199999999 WORDS OF REPLICATED MEMORY AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.000 TIME FOR -FCK- = 0.000 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 ITER RESPONSE ERROR IMPROVED 1 2.49917E-01 15 2 4.14497E-02 15 3 4.42172E-03 15 4 4.88491E-04 15 5 5.23703E-05 12 6 7.25124E-07 12 THE CPHF HAS CONVERGED AFTER 6 ITERATIONS. IT REQUIRED 84 FOCK-LIKE BUILDS TO FIND THE 15 SYMMETRY UNIQUE RESPONSES. TIME FOR -YA- = 0.000 ...... DONE WITH CPHF CONTRIBUTIONS ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 60.10% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000000000 0.000000000 0.000000000 2 H -0.000024819 -0.000024819 -0.000024819 3 H 0.000024819 0.000024819 -0.000024819 4 H 0.000024819 -0.000024819 0.000024819 5 H -0.000024819 0.000024819 0.000024819 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C H X Y Z X Y Z 1 C X 0.839104 0.000000 0.000000-0.209776-0.131481-0.131481 Y 0.000000 0.839104 0.000000-0.131481-0.209776-0.131481 Z 0.000000 0.000000 0.839104-0.131481-0.131481-0.209776 2 H X-0.209776-0.131481-0.131481 0.208455 0.140476 0.140476 Y-0.131481-0.209776-0.131481 0.140476 0.208455 0.140476 Z-0.131481-0.131481-0.209776 0.140476 0.140476 0.208455 3 H X-0.209776-0.131481 0.131481-0.010114-0.008995 0.018728 Y-0.131481-0.209776 0.131481-0.008995-0.010114 0.018728 Z 0.131481 0.131481-0.209776-0.018728-0.018728 0.021550 4 H X-0.209776 0.131481-0.131481-0.010114 0.018728-0.008995 Y 0.131481-0.209776 0.131481-0.018728 0.021550-0.018728 Z-0.131481 0.131481-0.209776-0.008995 0.018728-0.010114 5 H X-0.209776 0.131481 0.131481 0.021550-0.018728-0.018728 Y 0.131481-0.209776-0.131481 0.018728-0.010114-0.008995 Z 0.131481-0.131481-0.209776 0.018728-0.008995-0.010114 3 4 H H X Y Z X Y Z 3 H X 0.208455 0.140476-0.140476 0.021550 0.018728-0.018728 Y 0.140476 0.208455-0.140476-0.018728-0.010114 0.008995 Z-0.140476-0.140476 0.208455 0.018728 0.008995-0.010114 4 H X 0.021550-0.018728 0.018728 0.208455-0.140476 0.140476 Y 0.018728-0.010114 0.008995-0.140476 0.208455-0.140476 Z-0.018728 0.008995-0.010114 0.140476-0.140476 0.208455 5 H X-0.010114 0.018728 0.008995-0.010114 0.008995 0.018728 Y-0.018728 0.021550 0.018728 0.008995-0.010114-0.018728 Z 0.008995-0.018728-0.010114-0.018728 0.018728 0.021550 5 H X Y Z 5 H X 0.208455-0.140476-0.140476 Y-0.140476 0.208455 0.140476 Z-0.140476 0.140476 0.208455 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX -0.422171123 0.000000000 0.000000000 D/DY 0.000000000 -0.422171126 0.000000000 D/DZ 0.000000000 0.000000000 -0.422171125 H D/DX 0.105538311 -0.117363726 -0.117363725 D/DY -0.117363726 0.105538312 -0.117363726 D/DZ -0.117363725 -0.117363726 0.105538312 H D/DX 0.105538310 -0.117363728 0.117363726 D/DY -0.117363728 0.105538311 0.117363726 D/DZ 0.117363727 0.117363727 0.105538311 H D/DX 0.105538310 0.117363727 -0.117363728 D/DY 0.117363727 0.105538311 0.117363728 D/DZ -0.117363728 0.117363727 0.105538310 H D/DX 0.105538310 0.117363727 0.117363727 D/DY 0.117363726 0.105538311 -0.117363728 D/DZ 0.117363726 -0.117363728 0.105538311 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 H 1.00782 3 H 1.00782 4 H 1.00782 5 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 23.47 23.47 23.47 0.00 0.00 SYMMETRY: A A A A A REDUCED MASS: 1.00783 1.00783 1.00783 3.20626 3.20626 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 C X 0.00000000 0.00000000 0.00000000 0.00055357 -0.00126959 Y -0.00000000 -0.00000000 0.00000000 -0.00051833 0.24975206 Z -0.00000000 -0.00000000 -0.00000000 0.24975468 0.00052114 2 H X -0.24537331 -0.43333380 -0.00852622 0.00055358 -0.00126959 Y -0.04428948 0.31877909 -0.38010166 -0.00051833 0.24975205 Z 0.28966279 0.11455471 0.38862788 0.24975467 0.00052114 3 H X -0.42825714 0.24391227 -0.07184408 0.00055357 -0.00126959 Y 0.13859435 -0.35846697 -0.31678380 -0.00051833 0.24975205 Z -0.28966279 -0.11455471 -0.38862788 0.24975467 0.00052113 4 H X 0.42825714 -0.24391227 0.07184408 0.00055358 -0.00126960 Y 0.04428948 -0.31877909 0.38010166 -0.00051833 0.24975205 Z -0.38396766 -0.07486683 0.30825758 0.24975467 0.00052113 5 H X 0.24537331 0.43333380 0.00852622 0.00055357 -0.00126960 Y -0.13859435 0.35846697 0.31678380 -0.00051833 0.24975205 Z 0.38396766 0.07486683 -0.30825758 0.24975467 0.00052114 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00887452 -0.02035322 Y -0.00000000 -0.00000000 0.00000000 -0.00830950 4.00385014 Z -0.00000000 -0.00000000 -0.00000000 4.00389213 0.00835453 TOTAL 0.00000000 0.00000000 0.00000000 4.00391059 4.00391059 ROT. SAYVETZ X -0.44919076 0.18904040 3.31938865 0.00000000 -0.00000000 Y -3.20862091 -0.90224826 -0.38281793 -0.00000000 -0.00000000 Z -0.87110800 3.22584275 -0.30159417 0.00000000 0.00000000 TOTAL 3.35497386 3.35497387 3.35497387 0.00000000 0.00000000 6 7 8 9 10 FREQUENCY: 0.00 1675.65 1675.65 1675.65 1903.68 SYMMETRY: A A A A A REDUCED MASS: 3.20626 1.17145 1.17145 1.17145 1.00782 IR INTENSITY: 0.00000 0.15737 0.15737 0.15737 0.00000 1 C X 0.24975199 -0.10685204 0.01284095 -0.03353204 -0.00000000 Y 0.00127074 0.03563153 0.05092590 -0.09404038 0.00000000 Z -0.00055093 0.00443635 -0.09974121 -0.05233217 0.00000000 2 H X 0.24975198 0.39660690 -0.13390977 -0.18709921 -0.39517673 Y 0.00127075 -0.30681625 -0.32193031 0.11162272 0.11448612 Z -0.00055093 -0.15280962 0.42189391 -0.09428534 0.28069061 3 H X 0.24975198 0.37921496 0.25710857 0.01806012 0.39517673 Y 0.00127075 -0.32420819 0.06908803 0.31678205 -0.11448612 Z -0.00055094 0.12639821 0.17190689 0.40584047 0.28069061 4 H X 0.24975198 0.25691957 -0.33355605 0.18157000 0.39517673 Y 0.00127074 0.09468696 0.01874729 0.44823865 0.11448612 Z -0.00055093 -0.29249694 0.22224762 0.27438387 -0.28069061 5 H X 0.24975198 0.23952764 0.05746229 0.38672932 -0.39517673 Y 0.00127074 0.11207889 -0.37227105 0.24307933 -0.11448612 Z -0.00055094 0.26608553 0.37155317 0.03717126 -0.28069061 TRANS. SAYVETZ X 4.00384902 0.00000004 -0.00000001 0.00000001 0.00000000 Y 0.02037165 -0.00000001 -0.00000002 0.00000004 0.00000000 Z -0.00883215 -0.00000000 0.00000004 0.00000002 0.00000000 TOTAL 4.00391059 0.00000005 0.00000005 0.00000005 0.00000000 ROT. SAYVETZ X -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 Y 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 12 13 14 15 FREQUENCY: 1903.68 3526.32 3787.06 3787.06 3787.06 SYMMETRY: A A A A A REDUCED MASS: 1.00783 1.00782 1.10832 1.10832 1.10832 IR INTENSITY: 0.00000 0.00000 0.01103 0.01103 0.01103 1 C X 0.00000000 -0.00000000 -0.06927052 -0.04596558 -0.03657150 Y -0.00000000 -0.00000000 0.05368273 -0.02658757 -0.06826403 Z 0.00000000 -0.00000000 -0.02384266 0.07368161 -0.04744745 2 H X 0.09595821 -0.28755228 0.11609549 -0.00537513 0.45825526 Y -0.39021219 -0.28755228 0.12135891 -0.00454559 0.45689855 Z 0.29425398 -0.28755228 0.11804018 -0.00025323 0.45778967 3 H X -0.09595821 0.28755228 -0.02789109 0.43959042 0.17171863 Y 0.39021219 0.28755228 -0.02262767 0.44041996 0.17036192 Z 0.29425398 -0.28755228 0.02390507 -0.43840394 -0.17531533 4 H X -0.09595821 0.28755228 0.44028719 -0.16593829 0.04600664 Y -0.39021219 -0.28755228 -0.44095447 0.16283241 -0.05049447 Z -0.29425398 0.28755228 0.44223188 -0.16081640 0.04554106 5 H X 0.09595821 -0.28755228 0.29630061 0.27902725 -0.24052999 Y 0.39021219 0.28755228 -0.29696790 -0.28213313 0.23604216 Z -0.29425398 0.28755228 -0.30028663 -0.27784078 0.23693328 TRANS. SAYVETZ X -0.00000000 -0.00000000 -0.00000002 -0.00000002 -0.00000001 Y 0.00000000 -0.00000000 0.00000002 -0.00000001 -0.00000002 Z -0.00000000 -0.00000000 -0.00000001 0.00000002 -0.00000002 TOTAL 0.00000000 0.00000000 0.00000003 0.00000003 0.00000003 ROT. SAYVETZ X 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 Y -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 Z -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. 1 23.468 A 1.007825 0.000000 2 23.468 A 1.007825 0.000000 3 23.468 A 1.007825 0.000000 4 0.001 A 3.206260 0.000000 5 0.001 A 3.206260 0.000000 6 0.001 A 3.206260 0.000000 7 1675.648 A 1.171445 0.157370 8 1675.648 A 1.171445 0.157370 9 1675.648 A 1.171445 0.157370 10 1903.685 A 1.007825 0.000000 11 1903.685 A 1.007825 0.000000 12 3526.318 A 1.007825 0.000000 13 3787.059 A 1.108318 0.011028 14 3787.059 A 1.108318 0.011028 15 3787.059 A 1.108318 0.011028 ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. V= 4.06261E-26 M**3. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 11.25585 11.25585 11.25585 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 160.19122 160.19122 160.19122 7 - 15 VIBRATIONAL MODES ARE USED IN THERMOCHEMISTRY. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.054042 HARTREE/MOLECULE 11860.904563 CM**-1/MOLECULE 33.912062 KCAL/MOL 141.888067 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 2.52294E+06 14.740935 ROT. 4.27473E+02 6.057891 VIB. 1.00113E+00 0.001128 TOT. 1.07971E+09 20.799955 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -36.542 12.472 20.786 143.348 ROT. 3.718 3.718 -15.017 12.472 12.472 62.839 VIB. 141.911 141.911 141.885 0.646 0.646 0.087 TOTAL 149.348 151.827 90.326 25.589 33.904 206.275 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 23.181 J/MOL E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -8.734 2.981 4.968 34.261 ROT. 0.889 0.889 -3.589 2.981 2.981 15.019 VIB. 33.918 33.918 33.911 0.154 0.154 0.021 TOTAL 35.695 36.288 21.588 6.116 8.103 49.301 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 5.540 CAL/MOL ......END OF NORMAL COORDINATE ANALYSIS...... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 115.74% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 14:59:47 05-MAR-2024 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.015625 + 0.031250 = 0.046875 1: 0.046875 + 0.015625 = 0.062500 2: 0.062500 + 0.015625 = 0.078125 3: 0.046875 + 0.015625 = 0.062500 4: 0.046875 + 0.031250 = 0.078125 5: 0.031250 + 0.031250 = 0.062500 6: 0.031250 + 0.062500 = 0.093750 7: 0.062500 + 0.015625 = 0.078125 8: 0.015625 + 0.031250 = 0.046875 9: 0.062500 + 0.031250 = 0.093750 10: 0.031250 + 0.046875 = 0.078125 11: 0.015625 + 0.031250 = 0.046875 ---------------------------------------- Disk usage (in bytes) ======================================== 05/03/2024 14:59 531 wf.F05 05/03/2024 14:59 180,016 wf.F08 05/03/2024 14:59 180,016 wf.F08.001 05/03/2024 14:59 180,016 wf.F08.002 05/03/2024 14:59 180,016 wf.F08.003 05/03/2024 14:59 180,016 wf.F08.004 05/03/2024 14:59 180,016 wf.F08.005 05/03/2024 14:59 7,460,160 wf.F10 05/03/2024 14:59 5,520 wf.F18 05/03/2024 14:59 15,740 wf.GMS.ENV 05/03/2024 14:59 116 wf.processes.mpd ---------------------------------------- Local date and time ======================================== 05/03/2024 - 14:59:47.13