----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-8.local under operating system Linux at Mon Jul 26 16:35:07 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-8 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda5 261896396 61468 248508288 1% /state/partition1 GAMESS temporary binary files will be written to /state/partition1/1174836 GAMESS supplementary output files will be written to /state/partition1/1174836 Copying input file pyrazine.inp to your run's scratch directory... reading your own /home/scemama/.gmsrc Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /share/apps/common/gamess/gms14/gamess.00.x pyrazine ****************************************************** * GAMESS VERSION = 5 DEC 2014 (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 INTEL 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, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, SAROM SOK, 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, PIOTR PIECUCH 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, 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: CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE EXECUTION OF GAMESS BEGUN Mon Jul 26 16:35:07 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL INPUT CARD> MAXIT=100 INPUT CARD> ISPHER=1 INPUT CARD> MULT=1 INPUT CARD> ICHARG=0 INPUT CARD> MPLEVL=0 INPUT CARD> MAXIT=200 INPUT CARD> $END INPUT CARD> INPUT CARD> $SYSTEM INPUT CARD> MEMORY=40000000 INPUT CARD> PARALL=.FALSE. INPUT CARD> $END INPUT CARD> INPUT CARD> $GUESS INPUT CARD> GUESS=HUCKEL INPUT CARD> $END INPUT CARD> INPUT CARD> $SCF INPUT CARD> SOSCF=.T. INPUT CARD> DIIS=.F. INPUT CARD> NOCONV=.F. INPUT CARD> SHIFT=.T. INPUT CARD> DAMP=.T. INPUT CARD> RSTRCT=.F. INPUT CARD> $END INPUT CARD> INPUT CARD> $BASIS INPUT CARD> GBASIS=CCD INPUT CARD> $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>title INPUT CARD>C1 0 INPUT CARD>C 6.0 0.00000000 1.12814594 0.69592552 INPUT CARD>C 6.0 0.00000000 -1.12814594 0.69592552 INPUT CARD>C 6.0 0.00000000 1.12814594 -0.69592552 INPUT CARD>C 6.0 0.00000000 -1.12814594 -0.69592552 INPUT CARD>N 7.0 0.00000000 0.00000000 1.41089287 INPUT CARD>N 7.0 0.00000000 0.00000000 -1.41089287 INPUT CARD>H 1.0 0.00000000 2.05718388 1.24480592 INPUT CARD>H 1.0 0.00000000 -2.05718388 1.24480592 INPUT CARD>H 1.0 0.00000000 2.05718388 -1.24480592 INPUT CARD>H 1.0 0.00000000 -2.05718388 -1.24480592 INPUT CARD> $END 40000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=CCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- title THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 2.1318867008 1.3151085407 C 6.0 0.0000000000 -2.1318867008 1.3151085407 C 6.0 0.0000000000 2.1318867008 -1.3151085407 C 6.0 0.0000000000 -2.1318867008 -1.3151085407 N 7.0 0.0000000000 0.0000000000 2.6662009223 N 7.0 0.0000000000 0.0000000000 -2.6662009223 H 1.0 0.0000000000 3.8875138396 2.3523420967 H 1.0 0.0000000000 -3.8875138396 2.3523420967 H 1.0 0.0000000000 3.8875138396 -2.3523420967 H 1.0 0.0000000000 -3.8875138396 -2.3523420967 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 N 1 C 0.0000000 2.2562919 * 1.3918510 * 2.6510568 * 1.3356240 * 2 C 2.2562919 * 0.0000000 2.6510568 * 1.3918510 * 1.3356240 * 3 C 1.3918510 * 2.6510568 * 0.0000000 2.2562919 * 2.3898529 * 4 C 2.6510568 * 1.3918510 * 2.2562919 * 0.0000000 2.3898529 * 5 N 1.3356240 * 1.3356240 * 2.3898529 * 2.3898529 * 0.0000000 6 N 2.3898529 * 2.3898529 * 1.3356240 * 1.3356240 * 2.8217857 * 7 H 1.0790650 * 3.2322741 2.1516389 * 3.7299818 2.0638775 * 8 H 3.2322741 1.0790650 * 3.7299818 2.1516389 * 2.0638775 * 9 H 2.1516389 * 3.7299818 1.0790650 * 3.2322741 3.3592769 10 H 3.7299818 2.1516389 * 3.2322741 1.0790650 * 3.3592769 6 N 7 H 8 H 9 H 10 H 1 C 2.3898529 * 1.0790650 * 3.2322741 2.1516389 * 3.7299818 2 C 2.3898529 * 3.2322741 1.0790650 * 3.7299818 2.1516389 * 3 C 1.3356240 * 2.1516389 * 3.7299818 1.0790650 * 3.2322741 4 C 1.3356240 * 3.7299818 2.1516389 * 3.2322741 1.0790650 * 5 N 2.8217857 * 2.0638775 * 2.0638775 * 3.3592769 3.3592769 6 N 0.0000000 3.3592769 3.3592769 2.0638775 * 2.0638775 * 7 H 3.3592769 0.0000000 4.1143678 2.4896118 * 4.8089697 8 H 3.3592769 4.1143678 0.0000000 4.8089697 2.4896118 * 9 H 2.0638775 * 2.4896118 * 4.8089697 0.0000000 4.1143678 10 H 2.0638775 * 4.8089697 2.4896118 * 4.1143678 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 6665.0000000 0.000691583963 1 S 2 1000.0000000 0.005325796153 1 S 3 228.0000000 0.027060721042 1 S 4 64.7100000 0.101656846141 1 S 5 21.0600000 0.274574823617 1 S 6 7.4950000 0.448294318924 1 S 7 2.7970000 0.284902610715 1 S 8 0.5215000 0.015194859206 2 S 9 6665.0000000 -0.000293269653 2 S 10 1000.0000000 -0.002318035474 2 S 11 228.0000000 -0.011499786039 2 S 12 64.7100000 -0.046826727010 2 S 13 21.0600000 -0.128466168750 2 S 14 7.4950000 -0.301266272463 2 S 15 2.7970000 -0.255630702330 2 S 16 0.5215000 1.093793361012 3 S 17 0.1596000 1.000000000000 4 P 18 9.4390000 0.056979251590 4 P 19 2.0020000 0.313207211501 4 P 20 0.5456000 0.760376741738 5 P 21 0.1517000 1.000000000000 6 D 22 0.5500000 1.000000000000 C 7 S 23 6665.0000000 0.000691583963 7 S 24 1000.0000000 0.005325796153 7 S 25 228.0000000 0.027060721042 7 S 26 64.7100000 0.101656846141 7 S 27 21.0600000 0.274574823617 7 S 28 7.4950000 0.448294318924 7 S 29 2.7970000 0.284902610715 7 S 30 0.5215000 0.015194859206 8 S 31 6665.0000000 -0.000293269653 8 S 32 1000.0000000 -0.002318035474 8 S 33 228.0000000 -0.011499786039 8 S 34 64.7100000 -0.046826727010 8 S 35 21.0600000 -0.128466168750 8 S 36 7.4950000 -0.301266272463 8 S 37 2.7970000 -0.255630702330 8 S 38 0.5215000 1.093793361012 9 S 39 0.1596000 1.000000000000 10 P 40 9.4390000 0.056979251590 10 P 41 2.0020000 0.313207211501 10 P 42 0.5456000 0.760376741738 11 P 43 0.1517000 1.000000000000 12 D 44 0.5500000 1.000000000000 C 13 S 45 6665.0000000 0.000691583963 13 S 46 1000.0000000 0.005325796153 13 S 47 228.0000000 0.027060721042 13 S 48 64.7100000 0.101656846141 13 S 49 21.0600000 0.274574823617 13 S 50 7.4950000 0.448294318924 13 S 51 2.7970000 0.284902610715 13 S 52 0.5215000 0.015194859206 14 S 53 6665.0000000 -0.000293269653 14 S 54 1000.0000000 -0.002318035474 14 S 55 228.0000000 -0.011499786039 14 S 56 64.7100000 -0.046826727010 14 S 57 21.0600000 -0.128466168750 14 S 58 7.4950000 -0.301266272463 14 S 59 2.7970000 -0.255630702330 14 S 60 0.5215000 1.093793361012 15 S 61 0.1596000 1.000000000000 16 P 62 9.4390000 0.056979251590 16 P 63 2.0020000 0.313207211501 16 P 64 0.5456000 0.760376741738 17 P 65 0.1517000 1.000000000000 18 D 66 0.5500000 1.000000000000 C 19 S 67 6665.0000000 0.000691583963 19 S 68 1000.0000000 0.005325796153 19 S 69 228.0000000 0.027060721042 19 S 70 64.7100000 0.101656846141 19 S 71 21.0600000 0.274574823617 19 S 72 7.4950000 0.448294318924 19 S 73 2.7970000 0.284902610715 19 S 74 0.5215000 0.015194859206 20 S 75 6665.0000000 -0.000293269653 20 S 76 1000.0000000 -0.002318035474 20 S 77 228.0000000 -0.011499786039 20 S 78 64.7100000 -0.046826727010 20 S 79 21.0600000 -0.128466168750 20 S 80 7.4950000 -0.301266272463 20 S 81 2.7970000 -0.255630702330 20 S 82 0.5215000 1.093793361012 21 S 83 0.1596000 1.000000000000 22 P 84 9.4390000 0.056979251590 22 P 85 2.0020000 0.313207211501 22 P 86 0.5456000 0.760376741738 23 P 87 0.1517000 1.000000000000 24 D 88 0.5500000 1.000000000000 N 25 S 89 9046.0000000 0.000699617413 25 S 90 1357.0000000 0.005386054630 25 S 91 309.3000000 0.027391021189 25 S 92 87.7300000 0.103150591982 25 S 93 28.5600000 0.278570663317 25 S 94 10.2100000 0.448294849454 25 S 95 3.8380000 0.278085928395 25 S 96 0.7466000 0.015431561233 26 S 97 9046.0000000 -0.000304990096 26 S 98 1357.0000000 -0.002408026379 26 S 99 309.3000000 -0.011944448725 26 S 100 87.7300000 -0.048925992909 26 S 101 28.5600000 -0.134472724725 26 S 102 10.2100000 -0.315112577700 26 S 103 3.8380000 -0.242857832550 26 S 104 0.7466000 1.094382206854 27 S 105 0.2248000 1.000000000000 28 P 106 13.5500000 0.058905676772 28 P 107 2.9170000 0.320461106714 28 P 108 0.7973000 0.753042061792 29 P 109 0.2185000 1.000000000000 30 D 110 0.8170000 1.000000000000 N 31 S 111 9046.0000000 0.000699617413 31 S 112 1357.0000000 0.005386054630 31 S 113 309.3000000 0.027391021189 31 S 114 87.7300000 0.103150591982 31 S 115 28.5600000 0.278570663317 31 S 116 10.2100000 0.448294849454 31 S 117 3.8380000 0.278085928395 31 S 118 0.7466000 0.015431561233 32 S 119 9046.0000000 -0.000304990096 32 S 120 1357.0000000 -0.002408026379 32 S 121 309.3000000 -0.011944448725 32 S 122 87.7300000 -0.048925992909 32 S 123 28.5600000 -0.134472724725 32 S 124 10.2100000 -0.315112577700 32 S 125 3.8380000 -0.242857832550 32 S 126 0.7466000 1.094382206854 33 S 127 0.2248000 1.000000000000 34 P 128 13.5500000 0.058905676772 34 P 129 2.9170000 0.320461106714 34 P 130 0.7973000 0.753042061792 35 P 131 0.2185000 1.000000000000 36 D 132 0.8170000 1.000000000000 H 37 S 133 13.0100000 0.033498726390 37 S 134 1.9620000 0.234800801174 37 S 135 0.4446000 0.813682957883 38 S 136 0.1220000 1.000000000000 39 P 137 0.7270000 1.000000000000 H 40 S 138 13.0100000 0.033498726390 40 S 139 1.9620000 0.234800801174 40 S 140 0.4446000 0.813682957883 41 S 141 0.1220000 1.000000000000 42 P 142 0.7270000 1.000000000000 H 43 S 143 13.0100000 0.033498726390 43 S 144 1.9620000 0.234800801174 43 S 145 0.4446000 0.813682957883 44 S 146 0.1220000 1.000000000000 45 P 147 0.7270000 1.000000000000 H 46 S 148 13.0100000 0.033498726390 46 S 149 1.9620000 0.234800801174 46 S 150 0.4446000 0.813682957883 47 S 151 0.1220000 1.000000000000 48 P 152 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 48 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110 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 = 42 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 TOTAL NUMBER OF ATOMS = 10 THE NUCLEAR REPULSION ENERGY IS 209.0820594095 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 40000000 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= 40000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 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 DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 110 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= T ------------------------------------------- EQUATION OF MOTION INPUT FOR EXCITED STATES ------------------------------------------- OPTIONS FOR STATE SELECTION: GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 OPTIONS FOR THE EOM-CCSD: MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 OPTIONS FOR PROPERTIES: CCPRP = T CCPRPE = F OPTIONS FOR INITIAL GUESSES: MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ -- 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 104 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 104 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 20.00% ******************** 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 33.33% ------------- 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 100016 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 110 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 104 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44% ---------------------- 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 91572 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.00 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 = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1862 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2707 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3751 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7128 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12125 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13688 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6451 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 145 II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC = 9749 II,JST,KST,LST = 17 1 1 1 NREC = 6 INTLOC =10523 II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC = 3985 II,JST,KST,LST = 19 1 1 1 NREC = 16 INTLOC = 3019 II,JST,KST,LST = 20 1 1 1 NREC = 17 INTLOC =13818 II,JST,KST,LST = 21 1 1 1 NREC = 19 INTLOC =11766 II,JST,KST,LST = 22 1 1 1 NREC = 21 INTLOC =11651 II,JST,KST,LST = 23 1 1 1 NREC = 27 INTLOC =13588 II,JST,KST,LST = 24 1 1 1 NREC = 35 INTLOC = 1039 II,JST,KST,LST = 25 1 1 1 NREC = 52 INTLOC =12486 II,JST,KST,LST = 26 1 1 1 NREC = 56 INTLOC =14734 II,JST,KST,LST = 27 1 1 1 NREC = 61 INTLOC = 6254 II,JST,KST,LST = 28 1 1 1 NREC = 66 INTLOC = 1485 II,JST,KST,LST = 29 1 1 1 NREC = 80 INTLOC = 5728 II,JST,KST,LST = 30 1 1 1 NREC = 96 INTLOC =10515 II,JST,KST,LST = 31 1 1 1 NREC = 136 INTLOC = 780 II,JST,KST,LST = 32 1 1 1 NREC = 143 INTLOC = 9128 II,JST,KST,LST = 33 1 1 1 NREC = 151 INTLOC =13978 II,JST,KST,LST = 34 1 1 1 NREC = 160 INTLOC =10597 II,JST,KST,LST = 35 1 1 1 NREC = 186 INTLOC = 8976 II,JST,KST,LST = 36 1 1 1 NREC = 215 INTLOC =12707 II,JST,KST,LST = 37 1 1 1 NREC = 283 INTLOC = 2787 II,JST,KST,LST = 38 1 1 1 NREC = 296 INTLOC = 9438 II,JST,KST,LST = 39 1 1 1 NREC = 311 INTLOC = 386 II,JST,KST,LST = 40 1 1 1 NREC = 350 INTLOC = 2313 II,JST,KST,LST = 41 1 1 1 NREC = 365 INTLOC = 6741 II,JST,KST,LST = 42 1 1 1 NREC = 382 INTLOC = 4393 II,JST,KST,LST = 43 1 1 1 NREC = 425 INTLOC =10399 II,JST,KST,LST = 44 1 1 1 NREC = 443 INTLOC = 1106 II,JST,KST,LST = 45 1 1 1 NREC = 462 INTLOC = 8940 II,JST,KST,LST = 46 1 1 1 NREC = 512 INTLOC = 4568 II,JST,KST,LST = 47 1 1 1 NREC = 531 INTLOC =12474 II,JST,KST,LST = 48 1 1 1 NREC = 554 INTLOC = 4116 SCHWARZ INEQUALITY TEST SKIPPED 25967 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9118307 608 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 2.45 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 97.27% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 209.0820594095 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 1743 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -261.9511473089 -261.9511473089 0.197868088 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -262.6452424079 -0.6940950990 0.076381307 0.070009548 0.000000000 0.000000000 3 2 0 -262.6922485255 -0.0470061176 0.040417335 0.025856448 0.000000000 0.000000000 4 3 0 -262.7025959025 -0.0103473770 0.006870587 0.004676624 0.000000000 0.000000000 5 4 0 -262.7029501045 -0.0003542020 0.003127014 0.001957898 0.000000000 0.000000000 6 5 0 -262.7030093536 -0.0000592491 0.000528059 0.000226553 0.000000000 0.000000000 7 6 0 -262.7030107785 -0.0000014249 0.000210457 0.000105620 0.000000000 0.000000000 8 7 0 -262.7030109322 -0.0000001537 0.000054046 0.000028420 0.000000000 0.000000000 9 8 0 -262.7030109444 -0.0000000123 0.000018583 0.000007105 0.000000000 0.000000000 10 9 0 -262.7030109459 -0.0000000015 0.000004730 0.000001344 0.000000000 0.000000000 11 10 0 -262.7030109460 -0.0000000001 0.000001306 0.000000369 0.000000000 0.000000000 12 11 0 -262.7030109460 -0.0000000000 0.000000198 0.000000073 0.000000000 0.000000000 RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -262.7030109460 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5951 -15.5951 -11.2871 -11.2871 -11.2859 A A A A A 1 C 1 S 0.000125 0.000048 0.500894 0.500806 0.501090 2 C 1 S 0.000139 -0.000030 0.002012 0.001872 0.002170 3 C 1 S 0.003901 0.001395 -0.001870 -0.001809 -0.001149 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.000039 0.000066 -0.000233 -0.000288 -0.000263 6 C 1 Z -0.000075 0.000083 0.000111 0.000265 0.000121 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y -0.002733 -0.000805 0.000322 -0.000744 -0.002125 9 C 1 Z -0.000772 0.000143 0.000662 -0.000126 -0.000129 10 C 1 XX 0.000123 0.000075 -0.000146 -0.000278 -0.000675 11 C 1 YY -0.000229 -0.000100 0.000057 0.000269 0.000352 12 C 1 ZZ 0.000106 0.000026 0.000089 0.000009 0.000322 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000534 0.000291 -0.000048 -0.000086 -0.000105 16 C 2 S 0.000125 0.000048 -0.500894 0.500806 0.501090 17 C 2 S 0.000139 -0.000030 -0.002012 0.001872 0.002170 18 C 2 S 0.003901 0.001395 0.001870 -0.001809 -0.001149 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.000039 -0.000066 -0.000233 0.000288 0.000263 21 C 2 Z -0.000075 0.000083 -0.000111 0.000265 0.000121 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.002733 0.000805 0.000322 0.000744 0.002125 24 C 2 Z -0.000772 0.000143 -0.000662 -0.000126 -0.000129 25 C 2 XX 0.000123 0.000075 0.000146 -0.000278 -0.000675 26 C 2 YY -0.000229 -0.000100 -0.000057 0.000269 0.000352 27 C 2 ZZ 0.000106 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-0.126178 0.445492 9 C 1 Z 0.279709 -0.167033 0.238869 -0.134858 10 C 1 XX 0.387455 0.216551 0.325643 0.005797 11 C 1 YY 0.089065 -0.665369 -0.360892 0.495761 12 C 1 ZZ -0.476520 0.448818 0.035249 -0.501558 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ -0.459028 0.327888 -1.128289 1.083783 16 C 2 S -0.232438 -0.010140 0.021547 -0.041339 17 C 2 S -0.579857 0.054341 0.110706 -0.101709 18 C 2 S -2.314506 1.360905 1.237257 0.231293 19 C 2 X 0.000000 0.000000 0.000000 0.000000 20 C 2 Y -0.067756 0.233861 -0.400083 -0.255395 21 C 2 Z -0.048393 0.475762 0.226363 0.202871 22 C 2 X 0.000000 0.000000 0.000000 0.000000 23 C 2 Y -0.909846 0.603294 -0.126178 -0.445492 24 C 2 Z 0.279709 0.167033 -0.238869 -0.134858 25 C 2 XX 0.387455 -0.216551 -0.325643 0.005797 26 C 2 YY 0.089065 0.665369 0.360892 0.495761 27 C 2 ZZ -0.476520 -0.448818 -0.035249 -0.501558 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.459028 0.327888 -1.128289 -1.083783 31 C 3 S 0.232438 -0.010140 0.021547 0.041339 32 C 3 S 0.579857 0.054341 0.110706 0.101709 33 C 3 S 2.314506 1.360905 1.237257 -0.231293 34 C 3 X 0.000000 0.000000 0.000000 0.000000 35 C 3 Y -0.067756 -0.233861 0.400083 -0.255395 36 C 3 Z -0.048393 -0.475762 -0.226363 0.202871 37 C 3 X 0.000000 0.000000 0.000000 0.000000 38 C 3 Y -0.909846 -0.603294 0.126178 -0.445492 39 C 3 Z 0.279709 -0.167033 0.238869 -0.134858 40 C 3 XX -0.387455 -0.216551 -0.325643 -0.005797 41 C 3 YY -0.089065 0.665369 0.360892 -0.495761 42 C 3 ZZ 0.476520 -0.448818 -0.035249 0.501558 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ -0.459028 0.327888 -1.128289 1.083783 46 C 4 S 0.232438 0.010140 -0.021547 0.041339 47 C 4 S 0.579857 -0.054341 -0.110706 0.101709 48 C 4 S 2.314506 -1.360905 -1.237257 -0.231293 49 C 4 X 0.000000 0.000000 0.000000 0.000000 50 C 4 Y 0.067756 -0.233861 0.400083 0.255395 51 C 4 Z -0.048393 0.475762 0.226363 0.202871 52 C 4 X 0.000000 0.000000 0.000000 0.000000 53 C 4 Y 0.909846 -0.603294 0.126178 0.445492 54 C 4 Z 0.279709 0.167033 -0.238869 -0.134858 55 C 4 XX -0.387455 0.216551 0.325643 -0.005797 56 C 4 YY -0.089065 -0.665369 -0.360892 -0.495761 57 C 4 ZZ 0.476520 0.448818 0.035249 0.501558 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ 0.459028 0.327888 -1.128289 -1.083783 61 N 5 S -0.576423 0.000000 0.000000 0.116290 62 N 5 S -1.113260 0.000000 0.000000 0.281958 63 N 5 S 3.367165 0.000000 0.000000 0.803513 64 N 5 X 0.000000 0.000000 0.000000 0.000000 65 N 5 Y 0.000000 0.320792 -0.389271 0.000000 66 N 5 Z 0.127938 0.000000 0.000000 -0.072668 67 N 5 X 0.000000 0.000000 0.000000 0.000000 68 N 5 Y 0.000000 1.150578 -0.136108 0.000000 69 N 5 Z -1.001853 0.000000 0.000000 0.159444 70 N 5 XX -0.476813 0.000000 0.000000 -0.101633 71 N 5 YY 0.511420 0.000000 0.000000 0.876118 72 N 5 ZZ -0.034607 0.000000 0.000000 -0.774485 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 75 N 5 YZ 0.000000 -0.950636 0.085459 0.000000 76 N 6 S 0.576423 0.000000 0.000000 -0.116290 77 N 6 S 1.113260 0.000000 0.000000 -0.281958 78 N 6 S -3.367165 0.000000 0.000000 -0.803513 79 N 6 X 0.000000 0.000000 0.000000 0.000000 80 N 6 Y 0.000000 -0.320792 0.389271 0.000000 81 N 6 Z 0.127938 0.000000 0.000000 -0.072668 82 N 6 X 0.000000 0.000000 0.000000 0.000000 83 N 6 Y 0.000000 -1.150578 0.136108 0.000000 84 N 6 Z -1.001853 0.000000 0.000000 0.159444 85 N 6 XX 0.476813 0.000000 0.000000 0.101633 86 N 6 YY -0.511420 0.000000 0.000000 -0.876118 87 N 6 ZZ 0.034607 0.000000 0.000000 0.774485 88 N 6 XY 0.000000 0.000000 0.000000 0.000000 89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 90 N 6 YZ 0.000000 -0.950636 0.085459 0.000000 91 H 7 S 0.465378 0.184446 1.045899 -0.795941 92 H 7 S -0.020619 -0.000990 0.173903 -0.129260 93 H 7 X 0.000000 0.000000 0.000000 0.000000 94 H 7 Y -0.515706 0.021550 -0.694680 0.367501 95 H 7 Z 0.028209 -0.305436 -0.227694 0.244438 96 H 8 S 0.465378 -0.184446 -1.045899 -0.795941 97 H 8 S -0.020619 0.000990 -0.173903 -0.129260 98 H 8 X 0.000000 0.000000 0.000000 0.000000 99 H 8 Y 0.515706 0.021550 -0.694680 -0.367501 100 H 8 Z 0.028209 0.305436 0.227694 0.244438 101 H 9 S -0.465378 -0.184446 -1.045899 0.795941 102 H 9 S 0.020619 0.000990 -0.173903 0.129260 103 H 9 X 0.000000 0.000000 0.000000 0.000000 104 H 9 Y 0.515706 -0.021550 0.694680 -0.367501 105 H 9 Z 0.028209 -0.305436 -0.227694 0.244438 106 H 10 S -0.465378 0.184446 1.045899 0.795941 107 H 10 S 0.020619 -0.000990 0.173903 0.129260 108 H 10 X 0.000000 0.000000 0.000000 0.000000 109 H 10 Y -0.515706 -0.021550 0.694680 0.367501 110 H 10 Z 0.028209 0.305436 0.227694 0.244438 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.65 TOTAL CPU TIME = 4.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.3 SECONDS, CPU UTILIZATION IS 95.83% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00401 1.86996 2 C 1 S 0.67152 0.48707 3 C 1 S 0.39838 0.27110 4 C 1 X 0.52339 0.47398 5 C 1 Y 0.71868 0.63601 6 C 1 Z 0.74967 0.66259 7 C 1 X 0.41603 0.43860 8 C 1 Y 0.17752 0.31241 9 C 1 Z 0.13026 0.30442 10 C 1 XX 0.02997 0.08492 11 C 1 YY 0.01431 0.19946 12 C 1 ZZ 0.01242 0.20254 13 C 1 XY 0.01269 0.02220 14 C 1 XZ 0.03960 0.02855 15 C 1 YZ 0.00000 0.09119 16 C 2 S 2.00401 1.86996 17 C 2 S 0.67152 0.48707 18 C 2 S 0.39838 0.27110 19 C 2 X 0.52339 0.47398 20 C 2 Y 0.71868 0.63601 21 C 2 Z 0.74967 0.66259 22 C 2 X 0.41603 0.43860 23 C 2 Y 0.17752 0.31241 24 C 2 Z 0.13026 0.30442 25 C 2 XX 0.02997 0.08492 26 C 2 YY 0.01431 0.19946 27 C 2 ZZ 0.01242 0.20254 28 C 2 XY 0.01269 0.02220 29 C 2 XZ 0.03960 0.02855 30 C 2 YZ 0.00000 0.09119 31 C 3 S 2.00401 1.86996 32 C 3 S 0.67152 0.48707 33 C 3 S 0.39838 0.27110 34 C 3 X 0.52339 0.47398 35 C 3 Y 0.71868 0.63601 36 C 3 Z 0.74967 0.66259 37 C 3 X 0.41603 0.43860 38 C 3 Y 0.17752 0.31241 39 C 3 Z 0.13026 0.30442 40 C 3 XX 0.02997 0.08492 41 C 3 YY 0.01431 0.19946 42 C 3 ZZ 0.01242 0.20254 43 C 3 XY 0.01269 0.02220 44 C 3 XZ 0.03960 0.02855 45 C 3 YZ 0.00000 0.09119 46 C 4 S 2.00401 1.86996 47 C 4 S 0.67152 0.48707 48 C 4 S 0.39838 0.27110 49 C 4 X 0.52339 0.47398 50 C 4 Y 0.71868 0.63601 51 C 4 Z 0.74967 0.66259 52 C 4 X 0.41603 0.43860 53 C 4 Y 0.17752 0.31241 54 C 4 Z 0.13026 0.30442 55 C 4 XX 0.02997 0.08492 56 C 4 YY 0.01431 0.19946 57 C 4 ZZ 0.01242 0.20254 58 C 4 XY 0.01269 0.02220 59 C 4 XZ 0.03960 0.02855 60 C 4 YZ 0.00000 0.09119 61 N 5 S 2.00376 1.89364 62 N 5 S 0.78126 0.56638 63 N 5 S 0.77804 0.38904 64 N 5 X 0.56218 0.50942 65 N 5 Y 0.75056 0.66945 66 N 5 Z 0.96511 0.91574 67 N 5 X 0.48311 0.50583 68 N 5 Y 0.29619 0.38244 69 N 5 Z 0.62283 0.61119 70 N 5 XX 0.00572 0.14390 71 N 5 YY 0.00701 0.19223 72 N 5 ZZ 0.00788 0.16374 73 N 5 XY 0.00737 0.01732 74 N 5 XZ 0.02046 0.00742 75 N 5 YZ 0.00000 0.03744 76 N 6 S 2.00376 1.89364 77 N 6 S 0.78126 0.56638 78 N 6 S 0.77804 0.38904 79 N 6 X 0.56218 0.50942 80 N 6 Y 0.75056 0.66945 81 N 6 Z 0.96511 0.91574 82 N 6 X 0.48311 0.50583 83 N 6 Y 0.29619 0.38244 84 N 6 Z 0.62283 0.61119 85 N 6 XX 0.00572 0.14390 86 N 6 YY 0.00701 0.19223 87 N 6 ZZ 0.00788 0.16374 88 N 6 XY 0.00737 0.01732 89 N 6 XZ 0.02046 0.00742 90 N 6 YZ 0.00000 0.03744 91 H 7 S 0.76369 0.60293 92 H 7 S 0.16052 0.23798 93 H 7 X 0.00519 0.01667 94 H 7 Y 0.01753 0.03385 95 H 7 Z 0.00888 0.02097 96 H 8 S 0.76369 0.60293 97 H 8 S 0.16052 0.23798 98 H 8 X 0.00519 0.01667 99 H 8 Y 0.01753 0.03385 100 H 8 Z 0.00888 0.02097 101 H 9 S 0.76369 0.60293 102 H 9 S 0.16052 0.23798 103 H 9 X 0.00519 0.01667 104 H 9 Y 0.01753 0.03385 105 H 9 Z 0.00888 0.02097 106 H 10 S 0.76369 0.60293 107 H 10 S 0.16052 0.23798 108 H 10 X 0.00519 0.01667 109 H 10 Y 0.01753 0.03385 110 H 10 Z 0.00888 0.02097 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.6291585 2 -0.1104523 4.6291585 3 0.5423651 -0.0251106 4.6291585 4 -0.0251106 0.5423651 -0.1104523 4.6291585 5 0.5340816 0.5340816 -0.0574253 -0.0574253 6.3853713 6 -0.0574253 -0.0574253 0.5340816 0.5340816 -0.0093354 7 0.4237315 0.0031480 -0.0411247 0.0000864 -0.0225272 8 0.0031480 0.4237315 0.0000864 -0.0411247 -0.0225272 9 -0.0411247 0.0000864 0.4237315 0.0031480 0.0035925 10 0.0000864 -0.0411247 0.0031480 0.4237315 0.0035925 6 7 8 9 10 6 6.3853713 7 0.0035925 0.5928323 8 0.0035925 -0.0002431 0.5928323 9 -0.0225272 -0.0037593 0.0000660 0.5928323 10 -0.0225272 0.0000660 -0.0037593 -0.0002431 0.5928323 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.898458 0.101542 6.084998 -0.084998 2 C 5.898458 0.101542 6.084998 -0.084998 3 C 5.898458 0.101542 6.084998 -0.084998 4 C 5.898458 0.101542 6.084998 -0.084998 5 N 7.291479 -0.291479 7.005187 -0.005187 6 N 7.291479 -0.291479 7.005187 -0.005187 7 H 0.955802 0.044198 0.912409 0.087591 8 H 0.955802 0.044198 0.912409 0.087591 9 H 0.955802 0.044198 0.912409 0.087591 10 H 0.955802 0.044198 0.912409 0.087591 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 2 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 3 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 4 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 5 N 3.56 3.68 0.05 0.00 0.00 0.00 0.00 7.29 6 N 3.56 3.68 0.05 0.00 0.00 0.00 0.00 7.29 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 ------------------------------- 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 3 1.392 1.415 1 4 2.651 0.100 1 5 1.336 1.497 1 7 1.079 0.986 2 3 2.651 0.100 2 4 1.392 1.415 2 5 1.336 1.497 2 8 1.079 0.986 3 6 1.336 1.497 3 9 1.079 0.986 4 6 1.336 1.497 4 10 1.079 0.986 5 6 2.822 0.076 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.982 3.982 -0.000 2 C 3.982 3.982 0.000 3 C 3.982 3.982 -0.000 4 C 3.982 3.982 0.000 5 N 3.086 3.086 -0.000 6 N 3.086 3.086 -0.000 7 H 0.991 0.991 -0.000 8 H 0.991 0.991 -0.000 9 H 0.991 0.991 0.000 10 H 0.991 0.991 -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 ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 95.19% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CCL TOTAL NUMBER OF MOS = 104 NUMBER OF OCCUPIED MOS = 21 NUMBER OF FROZEN CORE MOS = 6 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 6 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104 TOTAL NUMBER OF MOLECULAR ORBITALS = 104 TOTAL NUMBER OF ATOMIC ORBITALS = 110 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -321.9726354040 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 40000000 # OF WORDS NEEDED = 65932622 PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) THIS RUN USES= 33026672 WORDS, DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS. CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 2.78 SECONDS. PASS # 2 TOOK 3.52 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1528736 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 6.44 TOTAL CPU TIME = 10.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 97.34% CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. ----------------------- COUPLED-CLUSTER PROGRAM ----------------------- ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS. 1528736 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 1138 [IJ|KL] TYPE, 20473 [AJ|KL] TYPE, 56142 [AB|IJ] TYPE, 103045 [IA|BJ] TYPE, 564375 [AB|CI] TYPE, 783563 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 1.50 TOTAL CPU TIME = 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.4 SECONDS, CPU UTILIZATION IS 97.35% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.8298968309 CONV.: 1.7240E-02 ITER: 2 CCSD CORR. ENERGY: -0.8508856781 CONV.: -1.0460E-02 ITER: 3 CCSD CORR. ENERGY: -0.8519223739 CONV.: -3.2848E-03 ITER: 4 CCSD CORR. ENERGY: -0.8541557325 CONV.: -1.9589E-02 ITER: 5 CCSD CORR. ENERGY: -0.8542555313 CONV.: -1.9295E-02 ITER: 6 CCSD CORR. ENERGY: -0.8557095376 CONV.: -1.5152E-02 ITER: 7 CCSD CORR. ENERGY: -0.8602468107 CONV.: -2.1066E-03 ITER: 8 CCSD CORR. ENERGY: -0.8610103444 CONV.: 4.4556E-04 ITER: 9 CCSD CORR. ENERGY: -0.8610191917 CONV.: 9.5850E-05 ITER: 10 CCSD CORR. ENERGY: -0.8610298957 CONV.: 4.8623E-05 ITER: 11 CCSD CORR. ENERGY: -0.8610275331 CONV.: 9.4390E-06 ITER: 12 CCSD CORR. ENERGY: -0.8610287350 CONV.: -3.4345E-06 ITER: 13 CCSD CORR. ENERGY: -0.8610284542 CONV.: 1.5055E-06 ITER: 14 CCSD CORR. ENERGY: -0.8610284742 CONV.: 5.6060E-07 ITER: 15 CCSD CORR. ENERGY: -0.8610284853 CONV.: 2.0704E-07 ITER: 16 CCSD CORR. ENERGY: -0.8610284855 CONV.: 7.6005E-08 ITER: 17 CCSD CORR. ENERGY: -0.8610284885 CONV.: 7.6005E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.8346177006 CCSD CORRELATION ENERGY: -0.8610284885 T1 DIAGNOSTIC = 0.01113933 NORM OF THE T1 VECTOR= 0.06101265 NORM OF THE T2 VECTOR= 0.51534094 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.024401 FOR I= 21 -> A= 39 T1 AMPLITUDE IS -0.018067 FOR I= 19 -> A= 56 T1 AMPLITUDE IS 0.017353 FOR I= 19 -> A= 41 T1 AMPLITUDE IS 0.014782 FOR I= 20 -> A= 24 T1 AMPLITUDE IS -0.014305 FOR I= 16 -> A= 37 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.093580 FOR I,J= 19 19 -> A,B= 22 22 T2 AMPLITUDE IS -0.092306 FOR I,J= 21 21 -> A,B= 23 23 T2 AMPLITUDE IS 0.051415 FOR I,J= 19 21 -> A,B= 23 22 T2 AMPLITUDE IS 0.043344 FOR I,J= 16 19 -> A,B= 22 28 T2 AMPLITUDE IS -0.041678 FOR I,J= 21 21 -> A,B= 22 22 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 62.50 TOTAL CPU TIME = 74.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 75.4 SECONDS, CPU UTILIZATION IS 98.99% SUMMARY OF RESULTS REFERENCE ENERGY: -262.7030109460 MBPT(2) ENERGY: -263.5376286466 CORR.E= -0.8346177006 CCSD ENERGY: -263.5640394345 CORR.E= -0.8610284885 THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... -------------------------- EQUATION-OF-MOTION PROGRAM -------------------------- ------------------------------------------------------- K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL ------------------------------------------------------- CARRYING OUT CR-CCL CALCULATION. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 10699862 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 19276667 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 10979987 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 11260112 WORDS. MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY BAR3: 3447405 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY DENR3: 2196367 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY DENCI3: 2189155 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY EXTIB: 4651320 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY LAMBDIIS: 21561973 NEEDED, 39999902 AVAILABLE SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS ITR CONVERG. 1 0.030611216 2 0.005824014 3 0.001886348 4 0.000547650 5 0.000213382 6 0.000101916 7 0.000030486 8 0.000007633 9 0.000002164 10 0.000001113 11 0.000000319 12 0.000000103 13 0.000000041 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.0878450670 FOR I,J -> A,B = 13 13 16 16 LA2= -0.0872503361 FOR I,J -> A,B = 15 15 17 17 MEMORY USAGE BY DAVPR: 15356827 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY D.M. CALC.: 6890406 NEEDED, 39999902 AVAILABLE GROUND STATE CCSD PROPERTIES ---------------------------- X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- --------------------------------------------------------------------- CCSD DIPOLE MOM. 0.000000000 0.000000000 0.000000000 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9814 1.9788 1.9750 1.9699 1.9680 1.9666 1.9583 1.9621 1.9602 1.9455 1.9552 1.9598 1.9171 1.9528 1.9135 0.0799 0.0654 0.0240 0.0206 0.0172 0.0188 0.0407 0.0293 0.0301 0.0244 0.0286 0.0250 0.0073 0.0083 0.0101 0.0075 0.0079 0.0079 0.0102 0.0068 0.0002 0.0125 0.0036 0.0002 0.0002 0.0182 0.0001 0.0125 0.0078 0.0064 0.0065 0.0011 0.0055 0.0002 0.0031 0.0034 0.0079 0.0041 0.0029 0.0001 0.0049 0.0057 0.0056 0.0055 0.0024 0.0017 0.0018 0.0015 0.0032 0.0008 0.0031 0.0024 0.0010 0.0009 0.0007 0.0019 0.0005 0.0009 0.0001 0.0013 0.0010 0.0013 0.0023 0.0005 0.0006 0.0007 0.0034 0.0011 0.0008 0.0004 0.0017 0.0006 0.0005 0.0013 0.0010 0.0011 0.0005 0.0029 0.0002 0.0003 0.0003 0.0001 0.0005 THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 29.36 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 0.64 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. 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-0.000048 -0.000086 -0.000105 16 C 2 S 0.000125 0.000048 -0.500894 0.500806 0.501090 17 C 2 S 0.000139 -0.000030 -0.002012 0.001872 0.002170 18 C 2 S 0.003901 0.001395 0.001870 -0.001809 -0.001149 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.000039 -0.000066 -0.000233 0.000288 0.000263 21 C 2 Z -0.000075 0.000083 -0.000111 0.000265 0.000121 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.002733 0.000805 0.000322 0.000744 0.002125 24 C 2 Z -0.000772 0.000143 -0.000662 -0.000126 -0.000129 25 C 2 XX 0.000123 0.000075 0.000146 -0.000278 -0.000675 26 C 2 YY -0.000229 -0.000100 -0.000057 0.000269 0.000352 27 C 2 ZZ 0.000106 0.000026 -0.000089 0.000009 0.000322 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ -0.000534 -0.000291 -0.000048 0.000086 0.000105 31 C 3 S -0.000125 0.000048 0.500894 0.500806 -0.501090 32 C 3 S -0.000139 -0.000030 0.002012 0.001872 -0.002170 33 C 3 S -0.003901 0.001395 -0.001870 -0.001809 0.001149 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 3 Y 0.000039 0.000066 -0.000233 -0.000288 0.000263 36 C 3 Z -0.000075 -0.000083 -0.000111 -0.000265 0.000121 37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 3 Y 0.002733 -0.000805 0.000322 -0.000744 0.002125 39 C 3 Z -0.000772 -0.000143 -0.000662 0.000126 -0.000129 40 C 3 XX -0.000123 0.000075 -0.000146 -0.000278 0.000675 41 C 3 YY 0.000229 -0.000100 0.000057 0.000269 -0.000352 42 C 3 ZZ -0.000106 0.000026 0.000089 0.000009 -0.000322 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000534 -0.000291 0.000048 0.000086 -0.000105 46 C 4 S -0.000125 0.000048 -0.500894 0.500806 -0.501090 47 C 4 S -0.000139 -0.000030 -0.002012 0.001872 -0.002170 48 C 4 S -0.003901 0.001395 0.001870 -0.001809 0.001149 49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 4 Y -0.000039 -0.000066 -0.000233 0.000288 -0.000263 51 C 4 Z -0.000075 -0.000083 0.000111 -0.000265 0.000121 52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 4 Y -0.002733 0.000805 0.000322 0.000744 -0.002125 54 C 4 Z -0.000772 -0.000143 0.000662 0.000126 -0.000129 55 C 4 XX -0.000123 0.000075 0.000146 -0.000278 0.000675 56 C 4 YY 0.000229 -0.000100 -0.000057 0.000269 -0.000352 57 C 4 ZZ -0.000106 0.000026 -0.000089 0.000009 -0.000322 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ -0.000534 0.000291 0.000048 -0.000086 0.000105 61 N 5 S 0.708600 0.708299 0.000000 -0.000035 0.000146 62 N 5 S 0.002528 0.001959 0.000000 0.000469 0.000790 63 N 5 S -0.008288 -0.005562 0.000000 -0.001781 -0.004122 64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 5 Y 0.000000 0.000000 0.000141 0.000000 0.000000 66 N 5 Z -0.001595 -0.001505 0.000000 -0.000063 -0.000013 67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 5 Y 0.000000 0.000000 -0.001027 0.000000 0.000000 69 N 5 Z 0.002576 0.001765 0.000000 0.001062 0.001646 70 N 5 XX -0.000253 -0.000222 0.000000 0.000319 0.000430 71 N 5 YY 0.000222 0.000190 0.000000 -0.000248 -0.000315 72 N 5 ZZ 0.000031 0.000032 0.000000 -0.000071 -0.000115 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 N 5 YZ 0.000000 0.000000 0.000074 0.000000 0.000000 76 N 6 S -0.708600 0.708299 0.000000 -0.000035 -0.000146 77 N 6 S -0.002528 0.001959 0.000000 0.000469 -0.000790 78 N 6 S 0.008288 -0.005562 0.000000 -0.001781 0.004122 79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 6 Y 0.000000 0.000000 0.000141 0.000000 0.000000 81 N 6 Z -0.001595 0.001505 0.000000 0.000063 -0.000013 82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 83 N 6 Y 0.000000 0.000000 -0.001027 0.000000 0.000000 84 N 6 Z 0.002576 -0.001765 0.000000 -0.001062 0.001646 85 N 6 XX 0.000253 -0.000222 0.000000 0.000319 -0.000430 86 N 6 YY -0.000222 0.000190 0.000000 -0.000248 0.000315 87 N 6 ZZ -0.000031 0.000032 0.000000 -0.000071 0.000115 88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000 89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 90 N 6 YZ 0.000000 0.000000 -0.000074 0.000000 0.000000 91 H 7 S -0.000016 -0.000132 -0.000292 -0.000116 -0.000088 92 H 7 S 0.000668 0.000157 0.000362 0.000938 0.001086 93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 94 H 7 Y 0.000193 0.000097 0.000164 0.000191 0.000329 95 H 7 Z -0.000068 -0.000057 -0.000005 0.000023 0.000163 96 H 8 S -0.000016 -0.000132 0.000292 -0.000116 -0.000088 97 H 8 S 0.000668 0.000157 -0.000362 0.000938 0.001086 98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 99 H 8 Y -0.000193 -0.000097 0.000164 -0.000191 -0.000329 100 H 8 Z -0.000068 -0.000057 0.000005 0.000023 0.000163 101 H 9 S 0.000016 -0.000132 -0.000292 -0.000116 0.000088 102 H 9 S -0.000668 0.000157 0.000362 0.000938 -0.001086 103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 104 H 9 Y -0.000193 0.000097 0.000164 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0.004258 0.010170 0.004509 0.002178 12 C 1 ZZ -0.000318 0.004509 -0.004719 -0.011643 -0.005023 13 C 1 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000 14 C 1 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 C 1 YZ 0.000018 -0.008641 -0.015684 0.003383 -0.013955 16 C 2 S 0.501265 -0.010331 -0.008283 -0.012057 0.003039 17 C 2 S 0.002435 0.164141 0.100207 0.215082 -0.125029 18 C 2 S -0.005578 0.076840 0.034263 0.118666 -0.061095 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.000180 0.047316 0.040128 -0.034297 0.041877 21 C 2 Z 0.000108 -0.016700 0.076550 -0.043764 0.135913 22 C 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 C 2 Y 0.000199 0.002018 0.014133 -0.003240 0.014313 24 C 2 Z 0.003107 -0.009348 0.025955 -0.028655 0.039074 25 C 2 XX -0.000514 -0.008768 -0.005450 -0.007135 0.002845 26 C 2 YY 0.000196 0.004258 0.010170 -0.004509 0.002178 27 C 2 ZZ 0.000318 0.004509 -0.004719 0.011643 -0.005023 28 C 2 XY 0.000000 0.000000 -0.000000 -0.000000 0.000000 29 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END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 44.28 TOTAL CPU TIME = 118.9 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 119.9 SECONDS, CPU UTILIZATION IS 99.13% EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS ------------------ ------------------- CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH ------------------ ------------------- A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED BEGINNING TRIPLES CORRECTION FOR STATE 0 MEMORY REQUIRED FOR XINTQUA= 21108062 MEMORY REQUIRED FOR XINTRIPL= 20829182 MEMORY REQUIRED FOR XINTRIH= 13091507 MEMORY REQUIRED FOR DEN12CR= 3102540 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 36302092 MTRIP= 1 LAMBDA CORRECTION FOR ROOT NO. 0 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE GROUND STATE CCSD TOTAL ENERGY= -263.5640394345 MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. 418, 463 (2005)] GROUND STATE CR-CC(2,3),A CORRECTION -0.032966, TOTAL E= -263.5970059328 GROUND STATE CR-CC(2,3),B CORRECTION -0.031076, TOTAL E= -263.5951149540 GROUND STATE CR-CC(2,3),C CORRECTION -0.037721, TOTAL E= -263.6017605054 GROUND STATE CR-CC(2,3),D CORRECTION -0.037683, TOTAL E= -263.6017227985 CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] GROUND STATE CR-CCSD(T)IA CORRECTION -0.022698, TOTAL E= -263.5867373987 GROUND STATE CR-CCSD(T)IB CORRECTION -0.021341, TOTAL E= -263.5853801524 GROUND STATE CR-CCSD(T)IC CORRECTION -0.026109, TOTAL E= -263.5901479993 GROUND STATE CR-CCSD(T)ID CORRECTION -0.026081, TOTAL E= -263.5901208895 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.023771, TOTAL E= -263.5878101951 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.022411, TOTAL E= -263.5864506868 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.027187, TOTAL E= -263.5912264722 GROUND STATE CR-CCSD(T)IID CORRECTION -0.027160, TOTAL E= -263.5911993169 SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D CCSD ENERGY: -263.5640394345 CORR.E= -0.8610284885 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -263.5970059328 CORR.E= -0.8939949868 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -263.6017227985 CORR.E= -0.8987118525 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 138.7 .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 138.67 TOTAL CPU TIME = 257.5 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 258.7 SECONDS, CPU UTILIZATION IS 99.56% -------------------------------------- CCSD PROPERTIES...FOR THE GROUND STATE USING THE EXPECTATION VALUE DENSITY -------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00401 1.87011 2 C 1 S 0.68265 0.49287 3 C 1 S 0.39083 0.26975 4 C 1 X 0.55433 0.50014 5 C 1 Y 0.72245 0.63515 6 C 1 Z 0.74739 0.65842 7 C 1 X 0.38681 0.41099 8 C 1 Y 0.17576 0.31003 9 C 1 Z 0.14923 0.30635 10 C 1 XX 0.03137 0.09056 11 C 1 YY 0.01686 0.19757 12 C 1 ZZ 0.01548 0.20034 13 C 1 XY 0.01598 0.02501 14 C 1 XZ 0.04231 0.03215 15 C 1 YZ 0.00000 0.09564 16 C 2 S 2.00401 1.87011 17 C 2 S 0.68265 0.49287 18 C 2 S 0.39083 0.26975 19 C 2 X 0.55433 0.50014 20 C 2 Y 0.72245 0.63515 21 C 2 Z 0.74739 0.65842 22 C 2 X 0.38681 0.41099 23 C 2 Y 0.17576 0.31003 24 C 2 Z 0.14923 0.30635 25 C 2 XX 0.03137 0.09056 26 C 2 YY 0.01686 0.19757 27 C 2 ZZ 0.01548 0.20034 28 C 2 XY 0.01598 0.02501 29 C 2 XZ 0.04231 0.03215 30 C 2 YZ 0.00000 0.09564 31 C 3 S 2.00401 1.87011 32 C 3 S 0.68265 0.49287 33 C 3 S 0.39083 0.26975 34 C 3 X 0.55433 0.50014 35 C 3 Y 0.72245 0.63515 36 C 3 Z 0.74739 0.65842 37 C 3 X 0.38681 0.41099 38 C 3 Y 0.17576 0.31003 39 C 3 Z 0.14923 0.30635 40 C 3 XX 0.03137 0.09056 41 C 3 YY 0.01686 0.19757 42 C 3 ZZ 0.01548 0.20034 43 C 3 XY 0.01598 0.02501 44 C 3 XZ 0.04231 0.03215 45 C 3 YZ 0.00000 0.09564 46 C 4 S 2.00401 1.87011 47 C 4 S 0.68265 0.49287 48 C 4 S 0.39083 0.26975 49 C 4 X 0.55433 0.50014 50 C 4 Y 0.72245 0.63515 51 C 4 Z 0.74739 0.65842 52 C 4 X 0.38681 0.41099 53 C 4 Y 0.17576 0.31003 54 C 4 Z 0.14923 0.30635 55 C 4 XX 0.03137 0.09056 56 C 4 YY 0.01686 0.19757 57 C 4 ZZ 0.01548 0.20034 58 C 4 XY 0.01598 0.02501 59 C 4 XZ 0.04231 0.03215 60 C 4 YZ 0.00000 0.09564 61 N 5 S 2.00377 1.89389 62 N 5 S 0.79285 0.57070 63 N 5 S 0.72512 0.38394 64 N 5 X 0.59952 0.54266 65 N 5 Y 0.75184 0.66785 66 N 5 Z 0.94108 0.89121 67 N 5 X 0.43905 0.47056 68 N 5 Y 0.26859 0.37520 69 N 5 Z 0.60599 0.60408 70 N 5 XX 0.01051 0.14756 71 N 5 YY 0.01047 0.19095 72 N 5 ZZ 0.01143 0.16317 73 N 5 XY 0.01111 0.02112 74 N 5 XZ 0.02274 0.01168 75 N 5 YZ 0.00000 0.04214 76 N 6 S 2.00377 1.89389 77 N 6 S 0.79285 0.57070 78 N 6 S 0.72512 0.38394 79 N 6 X 0.59952 0.54266 80 N 6 Y 0.75184 0.66785 81 N 6 Z 0.94108 0.89121 82 N 6 X 0.43905 0.47056 83 N 6 Y 0.26859 0.37520 84 N 6 Z 0.60599 0.60408 85 N 6 XX 0.01051 0.14756 86 N 6 YY 0.01047 0.19095 87 N 6 ZZ 0.01143 0.16317 88 N 6 XY 0.01111 0.02112 89 N 6 XZ 0.02274 0.01168 90 N 6 YZ 0.00000 0.04214 91 H 7 S 0.75620 0.59560 92 H 7 S 0.17835 0.24218 93 H 7 X 0.00697 0.01882 94 H 7 Y 0.01648 0.03633 95 H 7 Z 0.00951 0.02364 96 H 8 S 0.75620 0.59560 97 H 8 S 0.17835 0.24218 98 H 8 X 0.00697 0.01882 99 H 8 Y 0.01648 0.03633 100 H 8 Z 0.00951 0.02364 101 H 9 S 0.75620 0.59560 102 H 9 S 0.17835 0.24218 103 H 9 X 0.00697 0.01882 104 H 9 Y 0.01648 0.03633 105 H 9 Z 0.00951 0.02364 106 H 10 S 0.75620 0.59560 107 H 10 S 0.17835 0.24218 108 H 10 X 0.00697 0.01882 109 H 10 Y 0.01648 0.03633 110 H 10 Z 0.00951 0.02364 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8427332 2 -0.1101444 4.8427332 3 0.4404738 -0.0251716 4.8427332 4 -0.0251716 0.4404738 -0.1101444 4.8427332 5 0.4976506 0.4976506 -0.0538468 -0.0538468 6.3594327 6 -0.0538468 -0.0538468 0.4976506 0.4976506 -0.0130839 7 0.3832466 0.0033629 -0.0431756 0.0003275 -0.0242363 8 0.0033629 0.3832466 0.0003275 -0.0431756 -0.0242363 9 -0.0431756 0.0003275 0.3832466 0.0033629 0.0042893 10 0.0003275 -0.0431756 0.0033629 0.3832466 0.0042893 6 7 8 9 10 6 6.3594327 7 0.0042893 0.6479852 8 0.0042893 -0.0003038 0.6479852 9 -0.0242363 -0.0040742 0.0000910 0.6479852 10 -0.0242363 0.0000910 -0.0040742 -0.0003038 0.6479852 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.935456 0.064544 6.095078 -0.095078 2 C 5.935456 0.064544 6.095078 -0.095078 3 C 5.935456 0.064544 6.095078 -0.095078 4 C 5.935456 0.064544 6.095078 -0.095078 5 N 7.194062 -0.194062 6.976706 0.023294 6 N 7.194062 -0.194062 6.976706 0.023294 7 H 0.967513 0.032487 0.916568 0.083432 8 H 0.967513 0.032487 0.916568 0.083432 9 H 0.967513 0.032487 0.916568 0.083432 10 H 0.967513 0.032487 0.916568 0.083432 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94 2 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94 3 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94 4 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94 5 N 3.52 3.61 0.07 0.00 0.00 0.00 0.00 7.19 6 N 3.52 3.61 0.07 0.00 0.00 0.00 0.00 7.19 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 9 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 10 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 ------------------------------- 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 3 1.392 1.317 1 4 2.651 0.080 1 5 1.336 1.424 1 7 1.079 0.928 2 3 2.651 0.080 2 4 1.392 1.317 2 5 1.336 1.424 2 8 1.079 0.928 3 6 1.336 1.424 3 9 1.079 0.928 4 6 1.336 1.424 4 10 1.079 0.928 5 6 2.822 0.062 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.101 3.744 0.358 2 C 4.101 3.744 0.358 3 C 4.101 3.744 0.358 4 C 4.101 3.744 0.358 5 N 3.335 2.934 0.401 6 N 3.335 2.934 0.401 7 H 1.003 0.938 0.065 8 H 1.003 0.938 0.065 9 H 1.003 0.938 0.065 10 H 1.003 0.938 0.065 --------------------- 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 ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 257.6 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 258.7 SECONDS, CPU UTILIZATION IS 99.56% 39483401 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:39:26 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 245.416 + 12.153 = 257.569 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-8.local were: -rw-rw-r-- 1 scemama scemama 655040 Jul 26 16:39 /state/partition1/1174836/pyrazine.dat -rw-rw-r-- 1 scemama scemama 1058 Jul 26 16:35 /state/partition1/1174836/pyrazine.F05 -rw-rw-r-- 1 scemama scemama 109449728 Jul 26 16:35 /state/partition1/1174836/pyrazine.F08 -rw-rw-r-- 1 scemama scemama 18400448 Jul 26 16:35 /state/partition1/1174836/pyrazine.F09 -rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:39 /state/partition1/1174836/pyrazine.F10 -rw-rw-r-- 1 scemama scemama 3627008 Jul 26 16:36 /state/partition1/1174836/pyrazine.F70 -rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:36 /state/partition1/1174836/pyrazine.F71 -rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:35 /state/partition1/1174836/pyrazine.F72 -rw-rw-r-- 1 scemama scemama 69720 Jul 26 16:37 /state/partition1/1174836/pyrazine.F73 -rw-rw-r-- 1 scemama scemama 173602800 Jul 26 16:37 /state/partition1/1174836/pyrazine.F74 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174836/pyrazine.F75 -rw-rw-r-- 1 scemama scemama 11205000 Jul 26 16:37 /state/partition1/1174836/pyrazine.F76 -rw-rw-r-- 1 scemama scemama 343072200 Jul 26 16:37 /state/partition1/1174836/pyrazine.F77 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F80 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F81 -rw-rw-r-- 1 scemama scemama 12400200 Jul 26 16:36 /state/partition1/1174836/pyrazine.F82 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F83 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F84 -rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:36 /state/partition1/1174836/pyrazine.F85 -rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:36 /state/partition1/1174836/pyrazine.F86 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F87 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F88 -rw-rw-r-- 1 scemama scemama 12410160 Jul 26 16:36 /state/partition1/1174836/pyrazine.F89 -rw-rw-r-- 1 scemama scemama 881792 Jul 26 16:36 /state/partition1/1174836/pyrazine.F90 -rw-rw-r-- 1 scemama scemama 3306720 Jul 26 16:36 /state/partition1/1174836/pyrazine.F91 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174836/pyrazine.F92 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174836/pyrazine.F93 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174836/pyrazine.F94 -rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:37 /state/partition1/1174836/pyrazine.F95 -rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:37 /state/partition1/1174836/pyrazine.F96 -rw-rw-r-- 1 scemama scemama 24820320 Jul 26 16:37 /state/partition1/1174836/pyrazine.F97 -rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:37 /state/partition1/1174836/pyrazine.F98 -rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:37 /state/partition1/1174836/pyrazine.F99