----- GAMESS execution script 'rungms' ----- This job is running on host chemcompute-node-0.novalocal under operating system Linux at Mon May 10 18:05:32 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 15829888 47073388 26% / GAMESS temporary binary files will be written to /scratch/253680 GAMESS supplementary output files will be written to /data/slurm/282232 Copying input file 282232.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 282232 ****************************************************** * 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 Mon May 10 18:05:32 2021 ECHO OF THE FIRST FEW INPUT CARDS - 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 ISPHER=1 INPUT CARD> ICHARG=-1 CITYP=CIS INPUT CARD> MOLPLT=.FALSE. PLTORB=.FALSE. $END INPUT CARD> $SYSTEM TIMLIM=2879 MWORDS=250 $END INPUT CARD> INPUT CARD> $CITYP NSTATE=10 $END INPUT CARD> $STATPT OPTTOL=0.0005 NSTEP=999 $END INPUT CARD> $STATPT IHREP=20 $END INPUT CARD> INPUT CARD> $BASIS GBASIS=ACCD $END INPUT CARD> INPUT CARD> $SCF DIRSCF=.T. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> INPUT CARD> $DATA INPUT CARD> INPUT CARD> Dnh 2 INPUT CARD> INPUT CARD>H 1.0 0.000 0.000 0.000 INPUT CARD> $END 250000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=ACCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 0.0000000000 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 1 H 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) H 1 S 1 13.0100000 0.033498726390 1 S 2 1.9620000 0.234800801174 1 S 3 0.4446000 0.813682957883 2 S 4 0.1220000 1.000000000000 3 P 5 0.7270000 1.000000000000 4 S 6 0.0297400 1.000000000000 5 P 7 0.1410000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 5 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 9 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 2 CHARGE OF MOLECULE = -1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1 NUMBER OF OCCUPIED ORBITALS (BETA ) = 1 TOTAL NUMBER OF ATOMS = 1 THE NUCLEAR REPULSION ENERGY IS 0.0000000000 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =CIS CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= -1 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= 250000000 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= 250000000 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 ORBITAL PRINTING OPTION: NPREO= 1 9 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 ------------------------------ CI-SINGLES CONTROL INFORMATION ------------------------------ NACORE = 0 NBCORE = 0 NSTATE = 11 IROOT = 1 HAMTYP = SAPS SAP MULT = 1 DIAGZN = DAVID MXVEC = 88 NDAVIT = 50 DAVCVG = 1.00E-05 CISPRP = F NGSVEC = 22 MNMEDG = F MNMEOP = F CHFSLV = CONJG RDCISV = F DGAPRX = T NUMBER OF CORE -A- ORBITALS = 0 NUMBER OF CORE -B- ORBITALS = 0 NUMBER OF OCC. -A- ORBITALS = 1 NUMBER OF OCC. -B- ORBITALS = 1 NUMBER OF MOLECULAR ORBITALS = 9 NUMBER OF BASIS FUNCTIONS = 9 ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 9 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 3 AU = 0 B3U = 2 B3G = 0 B1G = 0 B1U = 2 B2U = 2 B2G = 0 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-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 83.33% ------------- 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 1350 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=AG 2=AG 3=AG 4=B3U 5=B3U 6=B1U 7=B1U 8=B2U 9=B2U ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 87.50% ---------------------- 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 = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 88.89% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 0.0000000000 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 2.00E-06 MEMORY REQUIRED FOR RHF ITERS= 45079 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 45 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -0.1750261254 -0.1750261254 1.039048630 0.000000000 138 24 2 1 0 -0.4834388169 -0.3084126915 0.164927966 0.000000000 138 24 3 2 0 -0.4865547214 -0.0031159045 0.033149182 0.000000000 138 24 4 3 0 -0.4867616094 -0.0002068879 0.009532460 0.000000000 138 24 5 0 0 -0.4867787055 -0.0000170961 0.003763662 0.000000000 138 24 6 1 0 -0.4867802733 -0.0000015678 0.000125496 0.000000000 138 24 7 2 0 -0.4867802762 -0.0000000029 0.000036487 0.000000000 138 24 8 3 0 -0.4867802764 -0.0000000002 0.000010623 0.000000000 138 24 9 4 0 -0.4867802764 -0.0000000000 0.000003093 0.000000000 138 24 10 5 0 -0.4867802764 -0.0000000000 0.000000900 0.000000000 138 24 ----------------- 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 -0.4867802764 AFTER 10 ITERATIONS LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 4 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 6 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -0.0450 0.2817 0.5590 0.5590 0.5590 AG AG B3U B1U B2U 1 H 1 S 0.354856 -0.149581 0.000000 0.000000 0.000000 2 H 1 S 0.395925 -1.031788 0.000000 0.000000 0.000000 3 H 1 X -0.000000 -0.000000 -0.051141 0.000000 0.000000 4 H 1 Y -0.000000 -0.000000 0.000000 0.000000 -0.051141 5 H 1 Z -0.000000 -0.000000 0.000000 -0.051141 0.000000 6 H 1 S 0.433915 1.325579 0.000000 0.000000 0.000000 7 H 1 X -0.000000 -0.000000 1.022883 0.000000 0.000000 8 H 1 Y -0.000000 -0.000000 0.000000 0.000000 1.022883 9 H 1 Z -0.000000 -0.000000 0.000000 1.022883 0.000000 6 7 8 9 1.0885 2.1393 2.1393 2.1393 AG B3U B2U B1U 1 H 1 S -1.414071 0.000000 0.000000 -0.000000 2 H 1 S 1.637524 0.000000 0.000000 -0.000000 3 H 1 X -0.000000 1.130027 0.000000 -0.000000 4 H 1 Y -0.000000 0.000000 1.130027 -0.000000 5 H 1 Z -0.000000 0.000000 0.000000 1.130027 6 H 1 S -0.580887 0.000000 0.000000 -0.000000 7 H 1 X -0.000000 -0.482999 0.000000 -0.000000 8 H 1 Y -0.000000 0.000000 -0.482999 -0.000000 9 H 1 Z -0.000000 0.000000 0.000000 -0.482999 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.86% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -0.8836459248 TWO ELECTRON ENERGY = 0.3968656483 NUCLEAR REPULSION ENERGY = 0.0000000000 ------------------ TOTAL ENERGY = -0.4867802764 ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3968656483 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1.3656543187 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000 ------------------ TOTAL POTENTIAL ENERGY = -0.9687886704 TOTAL KINETIC ENERGY = 0.4820083939 VIRIAL RATIO (V/T) = 2.0098999988 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.53782 0.52500 2 H 1 S 0.74902 0.79804 3 H 1 X 0.00000 0.00000 4 H 1 Y 0.00000 0.00000 5 H 1 Z 0.00000 0.00000 6 H 1 S 0.71316 0.67695 7 H 1 X 0.00000 0.00000 8 H 1 Y 0.00000 0.00000 9 H 1 Z 0.00000 0.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 2.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 2.000000 -1.000000 2.000000 -1.000000 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 H 2.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% 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 = 0 # OCCUPIED ORBITALS = 1 # MOLECULAR ORBITALS = 9 # BASIS FUNCTIONS = 9 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 = 162 WORDS MEMORY REQ. FOR SINGLE BATCH BUILDS = 1296 WORDS MEMORY AVAILABLE = 249968880 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= -0.2827833820 STATE 2 ENERGY= -0.1021147339 STATE 3 ENERGY= -0.1021147339 STATE 4 ENERGY= -0.1021147339 STATE 5 ENERGY= 0.3826760813 STATE 6 ENERGY= 1.3275959315 STATE 7 ENERGY= 1.3275959315 STATE 8 ENERGY= 1.3275959315 STATE 9 ENERGY= -1.4863190686 STATE 10 ENERGY= -0.4867802764 STATE 11 ENERGY= -0.4867802764 -------------------------------------------------------- RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS) BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION -------------------------------------------------------- PRINTING CIS COEFFICIENTS LARGER THAN 0.050000 RHF REFERENCE ENERGY = -0.4867802764 EXCITED STATE 1 ENERGY= -0.2827833820 S = 0.0 SPACE SYM = AG ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 1 2 -0.99953879 ---------------------------------------------- EXCITED STATE 2 ENERGY= -0.1021147339 S = 0.0 SPACE SYM = B3U ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 1 3 0.99999993 ---------------------------------------------- EXCITED STATE 3 ENERGY= -0.1021147339 S = 0.0 SPACE SYM = B2U ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 1 5 0.99999993 ---------------------------------------------- EXCITED STATE 4 ENERGY= -0.1021147339 S = 0.0 SPACE SYM = B1U ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 1 4 0.99999993 ---------------------------------------------- EXCITED STATE 5 ENERGY= 0.3826760813 S = 0.0 SPACE SYM = AG ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 1 6 0.99953879 ---------------------------------------------- EXCITED STATE 6 ENERGY= 1.3275959315 S = 0.0 SPACE SYM = B2U ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 1 8 -0.99999993 ---------------------------------------------- EXCITED STATE 7 ENERGY= 1.3275959315 S = 0.0 SPACE SYM = B3U ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 1 7 0.99999993 ---------------------------------------------- EXCITED STATE 8 ENERGY= 1.3275959315 S = 0.0 SPACE SYM = B1U ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 1 9 -0.99999993 ---------------------------------------------- EXCITED STATE 9 ENERGY= -1.4863190686 S = 0.0 SPACE SYM = AG ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 1 2 0.20461058 ---------------------------------------------- EXCITED STATE 10 ENERGY= -0.4867802764 S = 0.0 SPACE SYM = B2U ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 1 5 0.38466575 ---------------------------------------------- EXCITED STATE 11 ENERGY= -0.4867802764 S = 0.0 SPACE SYM = B1U ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 1 4 0.38466575 ---------------------------------------------- --------------------------------------------------------------------- CI-SINGLES EXCITATION ENERGIES STATE HARTREE EV KCAL/MOL CM-1 NM --------------------------------------------------------------------- 1AG 0.2039968944 5.5510 128.0100 44772.14 223.35 1B3U 0.3846655426 10.4673 241.3813 84424.33 118.45 1B2U 0.3846655426 10.4673 241.3813 84424.33 118.45 1B1U 0.3846655426 10.4673 241.3813 84424.33 118.45 1AG 0.8694563577 23.6591 545.5922 190823.61 52.40 1B2U 1.8143762080 49.3717 ******** 398209.55 25.11 1B3U 1.8143762080 49.3717 ******** 398209.55 25.11 1B1U 1.8143762080 49.3717 ******** 398209.55 25.11 1AG -.9995387921 ******* ******** -219373.41 -45.58 1B2U -.0000000000 -0.0000 -0.0000 -0.00 ******* 1B1U 0.0000000000 0.0000 0.0000 0.00 Inf -CIS- ENERGY TOOK 0.000 SECONDS --------------------------------------------------------------------- CIS TRANSITION DIPOLE MOMENTS AND EXPECTATION VALUES OF DIPOLE MOMENTS --------------------------------------------------------------------- GROUND STATE (SCF) DIPOLE= 0.000000 0.000000 0.000000 DEBYE TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -0.4867802764 -0.2827833820 EXCITATION ENERGY = 1.3422E+15 [1/SEC] = 44772.14 [1/CM] = 5.55 [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= 3.9531E-29 1/SEC; B= 8.8226E-29 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 2 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -0.4867802764 -0.1021147339 EXCITATION ENERGY = 2.5310E+15 [1/SEC] = 84424.33 [1/CM] = 10.47 [EV] X Y Z NORM TRANSITION DIPOLE = 1.904326 0.000000 0.000000 1.904326 E*BOHR TRANSITION DIPOLE = 4.840350 0.000000 0.000000 4.840350 DEBYE OSCILLATOR STRENGTH = 0.929982 EINSTEIN COEFFICIENTS: A= 4.4214E+09 1/SEC; B= 1.4718E+09 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 3 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -0.4867802764 -0.1021147339 EXCITATION ENERGY = 2.5310E+15 [1/SEC] = 84424.33 [1/CM] = 10.47 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 1.904326 0.000000 1.904326 E*BOHR TRANSITION DIPOLE = 0.000000 4.840350 0.000000 4.840350 DEBYE OSCILLATOR STRENGTH = 0.929982 EINSTEIN COEFFICIENTS: A= 4.4214E+09 1/SEC; B= 1.4718E+09 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 4 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -0.4867802764 -0.1021147339 EXCITATION ENERGY = 2.5310E+15 [1/SEC] = 84424.33 [1/CM] = 10.47 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 1.904326 1.904326 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 4.840350 4.840350 DEBYE OSCILLATOR STRENGTH = 0.929982 EINSTEIN COEFFICIENTS: A= 4.4214E+09 1/SEC; B= 1.4718E+09 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 5 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -0.4867802764 0.3826760813 EXCITATION ENERGY = 5.7207E+15 [1/SEC] = 190823.61 [1/CM] = 23.66 [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= 4.4528E-31 1/SEC; B= 1.2836E-32 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 6 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -0.4867802764 1.3275959315 EXCITATION ENERGY = 1.1938E+16 [1/SEC] = 398209.55 [1/CM] = 49.37 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000132 0.000000 0.000132 E*BOHR TRANSITION DIPOLE = 0.000000 0.000334 0.000000 0.000334 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 2.2145E+03 1/SEC; B= 7.0246E+00 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 7 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -0.4867802764 1.3275959315 EXCITATION ENERGY = 1.1938E+16 [1/SEC] = 398209.55 [1/CM] = 49.37 [EV] X Y Z NORM TRANSITION DIPOLE = -0.000132 0.000000 0.000000 0.000132 E*BOHR TRANSITION DIPOLE = -0.000334 0.000000 0.000000 0.000334 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 2.2145E+03 1/SEC; B= 7.0246E+00 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 8 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -0.4867802764 1.3275959315 EXCITATION ENERGY = 1.1938E+16 [1/SEC] = 398209.55 [1/CM] = 49.37 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000132 0.000132 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000334 0.000334 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 2.2145E+03 1/SEC; B= 7.0246E+00 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 9 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -0.4867802764 -1.4863190686 EXCITATION ENERGY = -6.5766E+15 [1/SEC] = -219373.41 [1/CM] = -27.20 [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= -1.1175E-27 1/SEC; B= 2.1203E-29 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 10 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -0.4867802764 -0.4867802764 EXCITATION ENERGY = -1.3804E-03 [1/SEC] = -0.00 [1/CM] = -0.00 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.732528 0.000000 0.732528 E*BOHR TRANSITION DIPOLE = 0.000000 1.861916 0.000000 1.861916 DEBYE OSCILLATOR STRENGTH = -0.000000 EINSTEIN COEFFICIENTS: A= -1.0614E-46 1/SEC; B= 2.1777E+08 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 11 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -0.4867802764 -0.4867802764 EXCITATION ENERGY = 0.0000E+00 [1/SEC] = 0.00 [1/CM] = 0.00 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.732528 0.732528 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 1.861916 1.861916 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 0.0000E+00 1/SEC; B= 2.1777E+08 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 1 STATE MULTIPLICITY = 1 STATE ENERGY = -0.2827833820 X Y Z NORM STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE TRANSITION BETWEEN EXCITED STATES 1 AND 2 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.2827833820 -0.1021147339 TRANSITION ENERGY = 1.1887E+15 [1/SEC] = 39652.18 [1/CM] = 4.92 [EV] X Y Z NORM TRANSITION DIPOLE = -0.393216 0.000000 0.000000 0.393216 E*BOHR TRANSITION DIPOLE = -0.999463 0.000000 0.000000 0.999463 DEBYE OSCILLATOR STRENGTH = 0.018623 EINSTEIN COEFFICIENTS: A= 1.9532E+07 1/SEC; B= 6.2751E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 3 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.2827833820 -0.1021147339 TRANSITION ENERGY = 1.1887E+15 [1/SEC] = 39652.18 [1/CM] = 4.92 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.393216 0.000000 0.393216 E*BOHR TRANSITION DIPOLE = 0.000000 -0.999463 0.000000 0.999463 DEBYE OSCILLATOR STRENGTH = 0.018623 EINSTEIN COEFFICIENTS: A= 1.9532E+07 1/SEC; B= 6.2751E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.2827833820 -0.1021147339 TRANSITION ENERGY = 1.1887E+15 [1/SEC] = 39652.18 [1/CM] = 4.92 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.393216 0.393216 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.999463 0.999463 DEBYE OSCILLATOR STRENGTH = 0.018623 EINSTEIN COEFFICIENTS: A= 1.9532E+07 1/SEC; B= 6.2751E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.2827833820 0.3826760813 TRANSITION ENERGY = 4.3785E+15 [1/SEC] = 146051.47 [1/CM] = 18.11 [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= 2.3595E-23 1/SEC; B= 1.5170E-24 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.2827833820 1.3275959315 TRANSITION ENERGY = 1.0596E+16 [1/SEC] = 353437.41 [1/CM] = 43.82 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.560315 0.000000 0.560315 E*BOHR TRANSITION DIPOLE = 0.000000 -1.424190 0.000000 1.424190 DEBYE OSCILLATOR STRENGTH = 0.337055 EINSTEIN COEFFICIENTS: A= 2.8085E+10 1/SEC; B= 1.2742E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.2827833820 1.3275959315 TRANSITION ENERGY = 1.0596E+16 [1/SEC] = 353437.41 [1/CM] = 43.82 [EV] X Y Z NORM TRANSITION DIPOLE = 0.560315 0.000000 0.000000 0.560315 E*BOHR TRANSITION DIPOLE = 1.424190 0.000000 0.000000 1.424190 DEBYE OSCILLATOR STRENGTH = 0.337055 EINSTEIN COEFFICIENTS: A= 2.8085E+10 1/SEC; B= 1.2742E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.2827833820 1.3275959315 TRANSITION ENERGY = 1.0596E+16 [1/SEC] = 353437.41 [1/CM] = 43.82 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.560315 0.560315 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -1.424190 1.424190 DEBYE OSCILLATOR STRENGTH = 0.337055 EINSTEIN COEFFICIENTS: A= 2.8085E+10 1/SEC; B= 1.2742E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.2827833820 -1.4863190686 TRANSITION ENERGY = -7.9189E+15 [1/SEC] = -264145.55 [1/CM] = -32.75 [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= -3.1791E-23 1/SEC; B= 3.4551E-25 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.2827833820 -0.4867802764 TRANSITION ENERGY = -1.3422E+15 [1/SEC] = -44772.14 [1/CM] = -5.55 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.151648 0.000000 0.151648 E*BOHR TRANSITION DIPOLE = 0.000000 -0.385453 0.000000 0.385453 DEBYE OSCILLATOR STRENGTH = -0.003128 EINSTEIN COEFFICIENTS: A= -4.1819E+06 1/SEC; B= 9.3332E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 11 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.2827833820 -0.4867802764 TRANSITION ENERGY = -1.3422E+15 [1/SEC] = -44772.14 [1/CM] = -5.55 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.151648 0.151648 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.385453 0.385453 DEBYE OSCILLATOR STRENGTH = -0.003128 EINSTEIN COEFFICIENTS: A= -4.1819E+06 1/SEC; B= 9.3332E+06 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 2 STATE MULTIPLICITY = 1 STATE ENERGY = -0.1021147339 X Y Z NORM STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE TRANSITION BETWEEN EXCITED STATES 2 AND 3 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -0.1021147339 TRANSITION ENERGY = 1.0957E+00 [1/SEC] = 0.00 [1/CM] = 0.00 [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= 6.7096E-76 1/SEC; B= 2.7525E-30 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -0.1021147339 TRANSITION ENERGY = 1.4610E+00 [1/SEC] = 0.00 [1/CM] = 0.00 [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= 0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 0.3826760813 TRANSITION ENERGY = 3.1898E+15 [1/SEC] = 106399.29 [1/CM] = 13.19 [EV] X Y Z NORM TRANSITION DIPOLE = 0.916843 0.000000 0.000000 0.916843 E*BOHR TRANSITION DIPOLE = 2.330400 0.000000 0.000000 2.330400 DEBYE OSCILLATOR STRENGTH = 0.271677 EINSTEIN COEFFICIENTS: A= 2.0515E+09 1/SEC; B= 3.4115E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 1.3275959315 TRANSITION ENERGY = 9.4070E+15 [1/SEC] = 313785.22 [1/CM] = 38.90 [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= 1.4459E-22 1/SEC; B= 9.3739E-25 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 1.3275959315 TRANSITION ENERGY = 9.4070E+15 [1/SEC] = 313785.22 [1/CM] = 38.90 [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= 0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 1.3275959315 TRANSITION ENERGY = 9.4070E+15 [1/SEC] = 313785.22 [1/CM] = 38.90 [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= 0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -1.4863190686 TRANSITION ENERGY = -9.1076E+15 [1/SEC] = -303797.74 [1/CM] = -37.67 [EV] X Y Z NORM TRANSITION DIPOLE = 0.026083 0.000000 0.000000 0.026083 E*BOHR TRANSITION DIPOLE = 0.066297 0.000000 0.000000 0.066297 DEBYE OSCILLATOR STRENGTH = -0.000628 EINSTEIN COEFFICIENTS: A= -3.8649E+07 1/SEC; B= 2.7610E+05 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -0.4867802764 TRANSITION ENERGY = -2.5310E+15 [1/SEC] = -84424.33 [1/CM] = -10.47 [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= -0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 11 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -0.4867802764 TRANSITION ENERGY = -2.5310E+15 [1/SEC] = -84424.33 [1/CM] = -10.47 [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= -0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 3 STATE MULTIPLICITY = 1 STATE ENERGY = -0.1021147339 X Y Z NORM STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE TRANSITION BETWEEN EXCITED STATES 3 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -0.1021147339 TRANSITION ENERGY = 3.6525E-01 [1/SEC] = 0.00 [1/CM] = 0.00 [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= 2.4850E-77 1/SEC; B= 2.7525E-30 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 0.3826760813 TRANSITION ENERGY = 3.1898E+15 [1/SEC] = 106399.29 [1/CM] = 13.19 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.916843 0.000000 0.916843 E*BOHR TRANSITION DIPOLE = 0.000000 2.330400 0.000000 2.330400 DEBYE OSCILLATOR STRENGTH = 0.271677 EINSTEIN COEFFICIENTS: A= 2.0515E+09 1/SEC; B= 3.4115E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 1.3275959315 TRANSITION ENERGY = 9.4070E+15 [1/SEC] = 313785.22 [1/CM] = 38.90 [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= 1.4387E-22 1/SEC; B= 9.3272E-25 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 1.3275959315 TRANSITION ENERGY = 9.4070E+15 [1/SEC] = 313785.22 [1/CM] = 38.90 [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= 8.9941E-28 1/SEC; B= 5.8310E-30 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 1.3275959315 TRANSITION ENERGY = 9.4070E+15 [1/SEC] = 313785.22 [1/CM] = 38.90 [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= 8.9941E-28 1/SEC; B= 5.8310E-30 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -1.4863190686 TRANSITION ENERGY = -9.1076E+15 [1/SEC] = -303797.74 [1/CM] = -37.67 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.026083 0.000000 0.026083 E*BOHR TRANSITION DIPOLE = 0.000000 0.066297 0.000000 0.066297 DEBYE OSCILLATOR STRENGTH = -0.000628 EINSTEIN COEFFICIENTS: A= -3.8649E+07 1/SEC; B= 2.7610E+05 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -0.4867802764 TRANSITION ENERGY = -2.5310E+15 [1/SEC] = -84424.33 [1/CM] = -10.47 [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= -1.2300E-30 1/SEC; B= 4.0943E-31 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 11 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -0.4867802764 TRANSITION ENERGY = -2.5310E+15 [1/SEC] = -84424.33 [1/CM] = -10.47 [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= -1.2300E-30 1/SEC; B= 4.0943E-31 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 4 STATE MULTIPLICITY = 1 STATE ENERGY = -0.1021147339 X Y Z NORM STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE TRANSITION BETWEEN EXCITED STATES 4 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 0.3826760813 TRANSITION ENERGY = 3.1898E+15 [1/SEC] = 106399.29 [1/CM] = 13.19 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.916843 0.916843 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 2.330400 2.330400 DEBYE OSCILLATOR STRENGTH = 0.271677 EINSTEIN COEFFICIENTS: A= 2.0515E+09 1/SEC; B= 3.4115E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 1.3275959315 TRANSITION ENERGY = 9.4070E+15 [1/SEC] = 313785.22 [1/CM] = 38.90 [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= 1.4459E-22 1/SEC; B= 9.3739E-25 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 1.3275959315 TRANSITION ENERGY = 9.4070E+15 [1/SEC] = 313785.22 [1/CM] = 38.90 [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= 0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 1.3275959315 TRANSITION ENERGY = 9.4070E+15 [1/SEC] = 313785.22 [1/CM] = 38.90 [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= 0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -1.4863190686 TRANSITION ENERGY = -9.1076E+15 [1/SEC] = -303797.74 [1/CM] = -37.67 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.026083 0.026083 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.066297 0.066297 DEBYE OSCILLATOR STRENGTH = -0.000628 EINSTEIN COEFFICIENTS: A= -3.8649E+07 1/SEC; B= 2.7610E+05 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -0.4867802764 TRANSITION ENERGY = -2.5310E+15 [1/SEC] = -84424.33 [1/CM] = -10.47 [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= -0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 11 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.1021147339 -0.4867802764 TRANSITION ENERGY = -2.5310E+15 [1/SEC] = -84424.33 [1/CM] = -10.47 [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= -0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 5 STATE MULTIPLICITY = 1 STATE ENERGY = 0.3826760813 X Y Z NORM STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE TRANSITION BETWEEN EXCITED STATES 5 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 0.3826760813 1.3275959315 TRANSITION ENERGY = 6.2173E+15 [1/SEC] = 207385.94 [1/CM] = 25.71 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.535255 0.000000 0.535255 E*BOHR TRANSITION DIPOLE = 0.000000 1.360493 0.000000 1.360493 DEBYE OSCILLATOR STRENGTH = 0.180478 EINSTEIN COEFFICIENTS: A= 5.1776E+09 1/SEC; B= 1.1627E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 0.3826760813 1.3275959315 TRANSITION ENERGY = 6.2173E+15 [1/SEC] = 207385.94 [1/CM] = 25.71 [EV] X Y Z NORM TRANSITION DIPOLE = -0.535255 0.000000 0.000000 0.535255 E*BOHR TRANSITION DIPOLE = -1.360493 0.000000 0.000000 1.360493 DEBYE OSCILLATOR STRENGTH = 0.180478 EINSTEIN COEFFICIENTS: A= 5.1776E+09 1/SEC; B= 1.1627E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 0.3826760813 1.3275959315 TRANSITION ENERGY = 6.2173E+15 [1/SEC] = 207385.94 [1/CM] = 25.71 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.535255 0.535255 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 1.360493 1.360493 DEBYE OSCILLATOR STRENGTH = 0.180478 EINSTEIN COEFFICIENTS: A= 5.1776E+09 1/SEC; B= 1.1627E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 0.3826760813 -1.4863190686 TRANSITION ENERGY = -1.2297E+16 [1/SEC] = -410197.02 [1/CM] = -50.86 [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= -6.8069E-23 1/SEC; B= 1.9754E-25 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 0.3826760813 -0.4867802764 TRANSITION ENERGY = -5.7207E+15 [1/SEC] = -190823.61 [1/CM] = -23.66 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.353051 0.000000 0.353051 E*BOHR TRANSITION DIPOLE = 0.000000 0.897374 0.000000 0.897374 DEBYE OSCILLATOR STRENGTH = -0.072249 EINSTEIN COEFFICIENTS: A= -1.7549E+09 1/SEC; B= 5.0586E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 11 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 0.3826760813 -0.4867802764 TRANSITION ENERGY = -5.7207E+15 [1/SEC] = -190823.61 [1/CM] = -23.66 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.353051 0.353051 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.897374 0.897374 DEBYE OSCILLATOR STRENGTH = -0.072249 EINSTEIN COEFFICIENTS: A= -1.7549E+09 1/SEC; B= 5.0586E+07 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 6 STATE MULTIPLICITY = 1 STATE ENERGY = 1.3275959315 X Y Z NORM STATE DIPOLE = 0.000000 -0.000000 0.000000 0.000000 E*BOHR STATE DIPOLE = 0.000000 -0.000000 0.000000 0.000000 DEBYE TRANSITION BETWEEN EXCITED STATES 6 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 1.3275959315 TRANSITION ENERGY = 0.0000E+00 [1/SEC] = 0.00 [1/CM] = 0.00 [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= 0.0000E+00 1/SEC; B= 1.7013E-24 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 1.3275959315 TRANSITION ENERGY = 1.1688E+01 [1/SEC] = 0.00 [1/CM] = 0.00 [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= 5.0333E-67 1/SEC; B= 1.7013E-24 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 -1.4863190686 TRANSITION ENERGY = -1.8515E+16 [1/SEC] = -617582.96 [1/CM] = -76.57 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.056054 0.000000 0.056054 E*BOHR TRANSITION DIPOLE = 0.000000 0.142475 0.000000 0.142475 DEBYE OSCILLATOR STRENGTH = -0.005894 EINSTEIN COEFFICIENTS: A= -1.4996E+09 1/SEC; B= 1.2752E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 -0.4867802764 TRANSITION ENERGY = -1.1938E+16 [1/SEC] = -398209.55 [1/CM] = -49.37 [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= -4.3940E-23 1/SEC; B= 1.3938E-25 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 11 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 -0.4867802764 TRANSITION ENERGY = -1.1938E+16 [1/SEC] = -398209.55 [1/CM] = -49.37 [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= -4.3940E-23 1/SEC; B= 1.3938E-25 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 7 STATE MULTIPLICITY = 1 STATE ENERGY = 1.3275959315 X Y Z NORM STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE TRANSITION BETWEEN EXCITED STATES 7 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 1.3275959315 TRANSITION ENERGY = 1.1688E+01 [1/SEC] = 0.00 [1/CM] = 0.00 [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= 0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G TRANSITION BETWEEN EXCITED STATES 7 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 -1.4863190686 TRANSITION ENERGY = -1.8515E+16 [1/SEC] = -617582.96 [1/CM] = -76.57 [EV] X Y Z NORM TRANSITION DIPOLE = -0.056054 0.000000 0.000000 0.056054 E*BOHR TRANSITION DIPOLE = -0.142475 0.000000 0.000000 0.142475 DEBYE OSCILLATOR STRENGTH = -0.005894 EINSTEIN COEFFICIENTS: A= -1.4996E+09 1/SEC; B= 1.2752E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 7 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 -0.4867802764 TRANSITION ENERGY = -1.1938E+16 [1/SEC] = -398209.55 [1/CM] = -49.37 [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= -0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G TRANSITION BETWEEN EXCITED STATES 7 AND 11 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 -0.4867802764 TRANSITION ENERGY = -1.1938E+16 [1/SEC] = -398209.55 [1/CM] = -49.37 [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= -0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 8 STATE MULTIPLICITY = 1 STATE ENERGY = 1.3275959315 X Y Z NORM STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE TRANSITION BETWEEN EXCITED STATES 8 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 -1.4863190686 TRANSITION ENERGY = -1.8515E+16 [1/SEC] = -617582.96 [1/CM] = -76.57 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.056054 0.056054 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.142475 0.142475 DEBYE OSCILLATOR STRENGTH = -0.005894 EINSTEIN COEFFICIENTS: A= -1.4996E+09 1/SEC; B= 1.2752E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 8 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 -0.4867802764 TRANSITION ENERGY = -1.1938E+16 [1/SEC] = -398209.55 [1/CM] = -49.37 [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= -0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G TRANSITION BETWEEN EXCITED STATES 8 AND 11 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = 1.3275959315 -0.4867802764 TRANSITION ENERGY = -1.1938E+16 [1/SEC] = -398209.55 [1/CM] = -49.37 [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= -0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 9 STATE MULTIPLICITY = 1 STATE ENERGY = -1.4863190686 X Y Z NORM STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE TRANSITION BETWEEN EXCITED STATES 9 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -1.4863190686 -0.4867802764 TRANSITION ENERGY = 6.5766E+15 [1/SEC] = 219373.41 [1/CM] = 27.20 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.010072 0.000000 0.010072 E*BOHR TRANSITION DIPOLE = 0.000000 0.025602 0.000000 0.025602 DEBYE OSCILLATOR STRENGTH = 0.000068 EINSTEIN COEFFICIENTS: A= 2.1701E+06 1/SEC; B= 4.1174E+04 SEC/G TRANSITION BETWEEN EXCITED STATES 9 AND 11 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -1.4863190686 -0.4867802764 TRANSITION ENERGY = 6.5766E+15 [1/SEC] = 219373.41 [1/CM] = 27.20 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.010072 0.010072 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.025602 0.025602 DEBYE OSCILLATOR STRENGTH = 0.000068 EINSTEIN COEFFICIENTS: A= 2.1701E+06 1/SEC; B= 4.1174E+04 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 10 STATE MULTIPLICITY = 1 STATE ENERGY = -0.4867802764 X Y Z NORM STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE TRANSITION BETWEEN EXCITED STATES 10 AND 11 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -0.4867802764 -0.4867802764 TRANSITION ENERGY = 1.3804E-03 [1/SEC] = 0.00 [1/CM] = 0.00 [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= 0.0000E+00 1/SEC; B= 0.0000E+00 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 11 STATE MULTIPLICITY = 1 STATE ENERGY = -0.4867802764 X Y Z NORM STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE CIS NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 THERE ARE 1.0000 ELECTRONS IN PRINCIPAL CIS NATURAL ORBITALS. THERE ARE 1.0000 ELECTRONS IN SECONDARY CIS NATURAL ORBITALS. -------------------- CIS NATURAL ORBITALS -------------------- 1 2 3 4 5 1.0000 1.0000 0.0000 0.0000 0.0000 1 H 1 S -0.363331 -0.072600 1.417961 0.000000 0.000000 2 H 1 S -0.496194 -1.038844 -1.605435 0.000000 0.000000 3 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 1 Y 0.000000 0.000000 0.000000 0.583722 0.968940 5 H 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 1 S -0.305252 1.377570 0.540364 0.000000 0.000000 7 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 1 Y 0.000000 0.000000 0.000000 0.583722 -0.968940 9 H 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 0.0000 0.0000 0.0000 0.0000 1 H 1 S 0.000000 0.000000 0.000000 0.000000 2 H 1 S 0.000000 0.000000 0.000000 0.000000 3 H 1 X 0.000000 0.000000 0.583722 0.968940 4 H 1 Y 0.000000 0.000000 0.000000 0.000000 5 H 1 Z 0.583722 -0.968940 0.000000 0.000000 6 H 1 S 0.000000 0.000000 0.000000 0.000000 7 H 1 X 0.000000 0.000000 0.583722 -0.968940 8 H 1 Y 0.000000 0.000000 0.000000 0.000000 9 H 1 Z 0.583722 0.968940 0.000000 0.000000 THE CIS NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH CIS ENERGY ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 88.24% ------------------------------------------------------------- CIS PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1 USING THE EXPECTATION VALUE DENSITY ------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -0.5799460559 TWO ELECTRON ENERGY = 0.2971626738 NUCLEAR REPULSION ENERGY = 0.0000000000 ------------------ TOTAL ENERGY = -0.2827833820 ELECTRON-ELECTRON POTENTIAL ENERGY = 0.2971626738 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1.0179960338 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000 ------------------ TOTAL POTENTIAL ENERGY = -0.7208333600 TOTAL KINETIC ENERGY = 0.4380499780 VIRIAL RATIO (V/T) = 1.6455504993 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.31571 0.40406 2 H 1 S 0.59531 0.59604 3 H 1 X 0.00000 0.00000 4 H 1 Y 0.00000 0.00000 5 H 1 Z 0.00000 0.00000 6 H 1 S 1.08898 0.99989 7 H 1 X 0.00000 0.00000 8 H 1 Y 0.00000 0.00000 9 H 1 Z 0.00000 0.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 2.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 2.000000 -1.000000 2.000000 -1.000000 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 H 2.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.12% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon May 10 18:05:32 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.69 + 0.101 = 0.170 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node chemcompute-node-0.novalocal were: -rw-r--r--. 1 chemcomp chemcomp 472 May 10 18:05 /scratch/253680/282232.F05 -rw-rw-r--. 1 chemcomp chemcomp 55705600 May 10 18:05 /scratch/253680/282232.F10 -rw-rw-r--. 1 chemcomp chemcomp 792 May 10 18:05 /scratch/253680/282232.F12 Mon May 10 18:05:36 UTC 2021 0.160u 0.082s 0:04.03 5.9% 0+0k 8+216io 0pf+0w Finishing Up... Looking for IR data... Looking for thermodynamics data... Looking for UV-Vis data... 253680