----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-8.local under operating system Linux at Mon Jul 26 16:50:52 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/partition1/1174852 GAMESS supplementary output files will be written to /state/partition1/1174852 Copying input file pyridine.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 pyridine ****************************************************** * 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 16:50:52 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=400000000 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 0.00000000 -1.40999871 INPUT CARD>C 6.0 0.00000000 1.19326807 -0.69888375 INPUT CARD>C 6.0 0.00000000 -1.19326807 -0.69888375 INPUT CARD>C 6.0 0.00000000 1.13984027 0.69147391 INPUT CARD>C 6.0 0.00000000 -1.13984027 0.69147391 INPUT CARD>N 7.0 0.00000000 0.00000000 1.39056622 INPUT CARD>H 1.0 0.00000000 0.00000000 -2.49052765 INPUT CARD>H 1.0 0.00000000 2.14723447 -1.20454196 INPUT CARD>H 1.0 0.00000000 -2.14723447 -1.20454196 INPUT CARD>H 1.0 0.00000000 2.05352021 1.27183287 INPUT CARD>H 1.0 0.00000000 -2.05352021 1.27183287 INPUT CARD> $END 400000000 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 0.0000000000 -2.6645112049 C 6.0 0.0000000000 2.2549496822 -1.3206987848 C 6.0 0.0000000000 -2.2549496822 -1.3206987848 C 6.0 0.0000000000 2.1539857801 1.3066962176 C 6.0 0.0000000000 -2.1539857801 1.3066962176 N 7.0 0.0000000000 0.0000000000 2.6277891236 H 1.0 0.0000000000 0.0000000000 -4.7064148233 H 1.0 0.0000000000 4.0576847797 -2.2762542451 H 1.0 0.0000000000 -4.0576847797 -2.2762542451 H 1.0 0.0000000000 3.8805905071 2.4034156265 H 1.0 0.0000000000 -3.8805905071 2.4034156265 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.3890908 * 1.3890908 * 2.3906951 * 2.3906951 * 2 C 1.3890908 * 0.0000000 2.3865361 * 1.3913838 * 2.7159692 * 3 C 1.3890908 * 2.3865361 * 0.0000000 2.7159692 * 1.3913838 * 4 C 2.3906951 * 1.3913838 * 2.7159692 * 0.0000000 2.2796805 * 5 C 2.3906951 * 2.7159692 * 1.3913838 * 2.2796805 * 0.0000000 6 N 2.8005649 * 2.4061774 * 2.4061774 * 1.3371484 * 1.3371484 * 7 H 1.0805289 * 2.1526441 * 2.1526441 * 3.3799955 3.3799955 8 H 2.1570416 * 1.0796954 * 3.3785570 2.1470257 * 3.7946985 9 H 2.1570416 * 3.3785570 1.0796954 * 3.7946985 2.1470257 * 10 H 3.3777457 2.1502925 * 3.7980729 1.0824175 * 3.2456691 11 H 3.3777457 3.7980729 2.1502925 * 3.2456691 1.0824175 * 6 N 7 H 8 H 9 H 10 H 1 C 2.8005649 * 1.0805289 * 2.1570416 * 2.1570416 * 3.3777457 2 C 2.4061774 * 2.1526441 * 1.0796954 * 3.3785570 2.1502925 * 3 C 2.4061774 * 2.1526441 * 3.3785570 1.0796954 * 3.7980729 4 C 1.3371484 * 3.3799955 2.1470257 * 3.7946985 1.0824175 * 5 C 1.3371484 * 3.3799955 3.7946985 2.1470257 * 3.2456691 6 N 0.0000000 3.8810939 3.3682640 3.3682640 2.0569499 * 7 H 3.8810939 0.0000000 2.5028734 * 2.5028734 * 4.2862923 8 H 3.3682640 2.5028734 * 0.0000000 4.2944689 2.4781474 * 9 H 3.3682640 2.5028734 * 4.2944689 0.0000000 4.8763482 10 H 2.0569499 * 4.2862923 2.4781474 * 4.8763482 0.0000000 11 H 2.0569499 * 4.2862923 4.8763482 2.4781474 * 4.1070404 11 H 1 C 3.3777457 2 C 3.7980729 3 C 2.1502925 * 4 C 3.2456691 5 C 1.0824175 * 6 N 2.0569499 * 7 H 4.2862923 8 H 4.8763482 9 H 2.4781474 * 10 H 4.1070404 11 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) 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 C 25 S 89 6665.0000000 0.000691583963 25 S 90 1000.0000000 0.005325796153 25 S 91 228.0000000 0.027060721042 25 S 92 64.7100000 0.101656846141 25 S 93 21.0600000 0.274574823617 25 S 94 7.4950000 0.448294318924 25 S 95 2.7970000 0.284902610715 25 S 96 0.5215000 0.015194859206 26 S 97 6665.0000000 -0.000293269653 26 S 98 1000.0000000 -0.002318035474 26 S 99 228.0000000 -0.011499786039 26 S 100 64.7100000 -0.046826727010 26 S 101 21.0600000 -0.128466168750 26 S 102 7.4950000 -0.301266272463 26 S 103 2.7970000 -0.255630702330 26 S 104 0.5215000 1.093793361012 27 S 105 0.1596000 1.000000000000 28 P 106 9.4390000 0.056979251590 28 P 107 2.0020000 0.313207211501 28 P 108 0.5456000 0.760376741738 29 P 109 0.1517000 1.000000000000 30 D 110 0.5500000 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 H 49 S 153 13.0100000 0.033498726390 49 S 154 1.9620000 0.234800801174 49 S 155 0.4446000 0.813682957883 50 S 156 0.1220000 1.000000000000 51 P 157 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 51 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 115 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 = 11 THE NUCLEAR REPULSION ENERGY IS 206.5219926221 $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= 400000000 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= 400000000 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= 1 115 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 109 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 109 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% ******************** 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 109081 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 115 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 109 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 36.36% ---------------------- 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 91722 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 6670 INTEGRALS, T= 0.01 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 = 2365 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299 II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14851 II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8528 II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3105 II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3788 II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12140 II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10908 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7716 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6832 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 8103 II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 1031 II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12278 II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 7053 II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 8710 II,JST,KST,LST = 27 1 1 1 NREC = 65 INTLOC =14600 II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC = 9117 II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC =10495 II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC =11233 II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 3506 II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 458 II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 6215 II,JST,KST,LST = 34 1 1 1 NREC = 164 INTLOC = 3094 II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 5904 II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =10817 II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC =10589 II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC = 7432 II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC = 9201 II,JST,KST,LST = 40 1 1 1 NREC = 350 INTLOC = 6479 II,JST,KST,LST = 41 1 1 1 NREC = 366 INTLOC = 756 II,JST,KST,LST = 42 1 1 1 NREC = 382 INTLOC =13002 II,JST,KST,LST = 43 1 1 1 NREC = 427 INTLOC = 9961 II,JST,KST,LST = 44 1 1 1 NREC = 445 INTLOC = 3443 II,JST,KST,LST = 45 1 1 1 NREC = 464 INTLOC =11033 II,JST,KST,LST = 46 1 1 1 NREC = 514 INTLOC = 1080 II,JST,KST,LST = 47 1 1 1 NREC = 533 INTLOC =10475 II,JST,KST,LST = 48 1 1 1 NREC = 556 INTLOC = 1981 II,JST,KST,LST = 49 1 1 1 NREC = 611 INTLOC =10273 II,JST,KST,LST = 50 1 1 1 NREC = 633 INTLOC = 9159 II,JST,KST,LST = 51 1 1 1 NREC = 659 INTLOC = 3172 SCHWARZ INEQUALITY TEST SKIPPED 40826 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 10785141 720 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 2.88 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 97.01% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 206.5219926221 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 1848 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 131577 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -246.0741094825 -246.0741094825 0.210968798 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -246.6649802356 -0.5908707531 0.075068038 0.065087335 0.000000000 0.000000000 3 2 0 -246.7043410714 -0.0393608358 0.050494742 0.018976157 0.000000000 0.000000000 4 3 0 -246.7146828318 -0.0103417604 0.007944806 0.004084655 0.000000000 0.000000000 5 4 0 -246.7150761357 -0.0003933039 0.003702093 0.002343844 0.000000000 0.000000000 6 5 0 -246.7151780467 -0.0001019110 0.000900994 0.000413920 0.000000000 0.000000000 7 6 0 -246.7151824787 -0.0000044320 0.000961065 0.000274353 0.000000000 0.000000000 8 7 0 -246.7151843573 -0.0000018786 0.000220824 0.000103043 0.000000000 0.000000000 9 8 0 -246.7151846645 -0.0000003072 0.000104152 0.000029106 0.000000000 0.000000000 10 9 0 -246.7151847057 -0.0000000412 0.000023526 0.000005946 0.000000000 0.000000000 11 10 0 -246.7151847071 -0.0000000014 0.000005907 0.000001854 0.000000000 0.000000000 12 11 0 -246.7151847072 -0.0000000001 0.000001777 0.000000851 0.000000000 0.000000000 13 12 0 -246.7151847072 -0.0000000000 0.000000472 0.000000242 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= 1.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -246.7151847072 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5658 -11.2765 -11.2765 -11.2619 -11.2442 A A A A A 1 C 1 S -0.000215 0.000000 0.000559 1.000945 0.000000 2 C 1 S -0.000378 0.000000 -0.000316 0.004393 0.000000 3 C 1 S 0.005088 0.000000 0.006383 -0.009324 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 -0.000025 0.000000 0.000000 0.000091 6 C 1 Z -0.000063 0.000000 0.000055 -0.000091 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 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0.000000 0.000000 90 N 6 YZ -1.293395 0.000000 -0.106382 0.000000 91 H 7 S 0.000000 0.892640 0.000000 -1.155253 92 H 7 S 0.000000 0.158248 0.000000 -0.053019 93 H 7 X 0.000000 0.000000 0.000000 0.000000 94 H 7 Y -0.144995 0.000000 0.197053 0.000000 95 H 7 Z 0.000000 0.618845 0.000000 -0.688253 96 H 8 S -0.193893 -0.427089 1.009854 1.106808 97 H 8 S -0.036559 0.024638 0.196432 0.079643 98 H 8 X 0.000000 0.000000 0.000000 0.000000 99 H 8 Y 0.053965 0.266337 -0.667880 -0.559669 100 H 8 Z -0.265072 -0.206270 0.203308 0.319312 101 H 9 S 0.193893 -0.427089 -1.009854 1.106808 102 H 9 S 0.036559 0.024638 -0.196432 0.079643 103 H 9 X 0.000000 0.000000 0.000000 0.000000 104 H 9 Y 0.053965 -0.266337 -0.667880 0.559669 105 H 9 Z 0.265072 -0.206270 -0.203308 0.319312 106 H 10 S 0.115375 -0.054156 -1.036525 -0.761057 107 H 10 S -0.002175 -0.025049 -0.223347 -0.077613 108 H 10 X 0.000000 0.000000 0.000000 0.000000 109 H 10 Y 0.130303 -0.202221 0.689751 0.367842 110 H 10 Z -0.284428 0.270361 0.246572 0.227037 111 H 11 S -0.115375 -0.054156 1.036525 -0.761057 112 H 11 S 0.002175 -0.025049 0.223347 -0.077613 113 H 11 X 0.000000 0.000000 0.000000 0.000000 114 H 11 Y 0.130303 0.202221 0.689751 -0.367842 115 H 11 Z 0.284428 0.270361 -0.246572 0.227037 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.09 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 94.89% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00423 1.86609 2 C 1 S 0.66963 0.48082 3 C 1 S 0.41506 0.26737 4 C 1 X 0.49353 0.43898 5 C 1 Y 0.76840 0.67314 6 C 1 Z 0.73278 0.64543 7 C 1 X 0.40581 0.43584 8 C 1 Y 0.19432 0.29462 9 C 1 Z 0.17053 0.35307 10 C 1 XX 0.02403 0.08444 11 C 1 YY 0.01295 0.19427 12 C 1 ZZ 0.01660 0.19242 13 C 1 XY 0.00637 0.03821 14 C 1 XZ 0.02408 0.01020 15 C 1 YZ 0.00000 0.05703 16 C 2 S 2.00442 1.86746 17 C 2 S 0.65747 0.47812 18 C 2 S 0.47223 0.27044 19 C 2 X 0.54925 0.49411 20 C 2 Y 0.72979 0.64139 21 C 2 Z 0.74831 0.66341 22 C 2 X 0.46891 0.47733 23 C 2 Y 0.21923 0.34014 24 C 2 Z 0.19855 0.31039 25 C 2 XX 0.02241 0.08576 26 C 2 YY 0.00922 0.18647 27 C 2 ZZ 0.00770 0.19032 28 C 2 XY 0.01061 0.01439 29 C 2 XZ 0.02699 0.02425 30 C 2 YZ 0.00000 0.07236 31 C 3 S 2.00442 1.86746 32 C 3 S 0.65747 0.47812 33 C 3 S 0.47223 0.27044 34 C 3 X 0.54925 0.49411 35 C 3 Y 0.72979 0.64139 36 C 3 Z 0.74831 0.66341 37 C 3 X 0.46891 0.47733 38 C 3 Y 0.21923 0.34014 39 C 3 Z 0.19855 0.31039 40 C 3 XX 0.02241 0.08576 41 C 3 YY 0.00922 0.18647 42 C 3 ZZ 0.00770 0.19032 43 C 3 XY 0.01061 0.01439 44 C 3 XZ 0.02699 0.02425 45 C 3 YZ 0.00000 0.07236 46 C 4 S 2.00400 1.87034 47 C 4 S 0.67449 0.48702 48 C 4 S 0.36274 0.26788 49 C 4 X 0.50157 0.45276 50 C 4 Y 0.71834 0.63522 51 C 4 Z 0.75110 0.66292 52 C 4 X 0.39612 0.42651 53 C 4 Y 0.16557 0.31173 54 C 4 Z 0.12580 0.30482 55 C 4 XX 0.02865 0.08398 56 C 4 YY 0.01385 0.19760 57 C 4 ZZ 0.01285 0.20016 58 C 4 XY 0.01520 0.02383 59 C 4 XZ 0.04327 0.03350 60 C 4 YZ 0.00000 0.09773 61 C 5 S 2.00400 1.87034 62 C 5 S 0.67449 0.48702 63 C 5 S 0.36274 0.26788 64 C 5 X 0.50157 0.45276 65 C 5 Y 0.71834 0.63522 66 C 5 Z 0.75110 0.66292 67 C 5 X 0.39612 0.42651 68 C 5 Y 0.16557 0.31173 69 C 5 Z 0.12580 0.30482 70 C 5 XX 0.02865 0.08398 71 C 5 YY 0.01385 0.19760 72 C 5 ZZ 0.01285 0.20016 73 C 5 XY 0.01520 0.02383 74 C 5 XZ 0.04327 0.03350 75 C 5 YZ 0.00000 0.09773 76 N 6 S 2.00389 1.89390 77 N 6 S 0.77318 0.56198 78 N 6 S 0.78272 0.38806 79 N 6 X 0.59747 0.54489 80 N 6 Y 0.73934 0.65982 81 N 6 Z 0.95549 0.90783 82 N 6 X 0.51490 0.53182 83 N 6 Y 0.29730 0.38199 84 N 6 Z 0.64294 0.61875 85 N 6 XX 0.00545 0.14359 86 N 6 YY 0.00709 0.19291 87 N 6 ZZ 0.00724 0.16248 88 N 6 XY 0.00677 0.01603 89 N 6 XZ 0.02021 0.00673 90 N 6 YZ 0.00000 0.03729 91 H 7 S 0.76110 0.60417 92 H 7 S 0.17209 0.24065 93 H 7 X 0.00517 0.01541 94 H 7 Y 0.00398 0.01517 95 H 7 Z 0.02272 0.04192 96 H 8 S 0.76005 0.59643 97 H 8 S 0.17973 0.24280 98 H 8 X 0.00597 0.01874 99 H 8 Y 0.01843 0.03494 100 H 8 Z 0.00783 0.02048 101 H 9 S 0.76005 0.59643 102 H 9 S 0.17973 0.24280 103 H 9 X 0.00597 0.01874 104 H 9 Y 0.01843 0.03494 105 H 9 Z 0.00783 0.02048 106 H 10 S 0.76547 0.60601 107 H 10 S 0.16422 0.24040 108 H 10 X 0.00490 0.01553 109 H 10 Y 0.01665 0.03230 110 H 10 Z 0.00941 0.02140 111 H 11 S 0.76547 0.60601 112 H 11 S 0.16422 0.24040 113 H 11 X 0.00490 0.01553 114 H 11 Y 0.01665 0.03230 115 H 11 Z 0.00941 0.02140 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.6309541 2 0.5463853 4.8188504 3 0.5463853 -0.0449162 4.8188504 4 -0.0605778 0.5447348 -0.0305402 4.5171495 5 -0.0605778 -0.0305402 0.5447348 -0.1097098 4.5171495 6 -0.0348806 -0.0471196 -0.0471196 0.5449881 0.5449881 7 0.4294075 -0.0370384 -0.0370384 0.0052126 0.0052126 8 -0.0338128 0.4166134 0.0061176 -0.0292085 -0.0001816 9 -0.0338128 0.0061176 0.4166134 -0.0001816 -0.0292085 10 0.0044264 -0.0479828 -0.0000256 0.4283910 0.0033135 11 0.0044264 -0.0000256 -0.0479828 0.0033135 0.4283910 6 7 8 9 10 6 6.4316184 7 -0.0007371 0.6171340 8 0.0044881 -0.0083804 0.6222789 9 0.0044881 -0.0083804 -0.0001101 0.6222789 10 -0.0233615 -0.0001634 -0.0058506 0.0000564 0.6021814 11 -0.0233615 -0.0001634 0.0000564 -0.0058506 -0.0003349 11 11 0.6021814 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.938323 0.061677 6.031923 -0.031923 2 C 6.125079 -0.125079 6.116330 -0.116330 3 C 6.125079 -0.125079 6.116330 -0.116330 4 C 5.813572 0.186428 6.055984 -0.055984 5 C 5.813572 0.186428 6.055984 -0.055984 6 N 7.353991 -0.353991 7.048058 -0.048058 7 H 0.965065 0.034935 0.917321 0.082679 8 H 0.972010 0.027990 0.913394 0.086606 9 H 0.972010 0.027990 0.913394 0.086606 10 H 0.960650 0.039350 0.915641 0.084359 11 H 0.960650 0.039350 0.915641 0.084359 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.09 2.77 0.08 0.00 0.00 0.00 0.00 5.94 2 C 3.13 2.91 0.08 0.00 0.00 0.00 0.00 6.13 3 C 3.13 2.91 0.08 0.00 0.00 0.00 0.00 6.13 4 C 3.04 2.66 0.11 0.00 0.00 0.00 0.00 5.81 5 C 3.04 2.66 0.11 0.00 0.00 0.00 0.00 5.81 6 N 3.56 3.75 0.05 0.00 0.00 0.00 0.00 7.35 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 9 H 0.94 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 0.96 11 H 0.93 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 2 1.389 1.456 1 3 1.389 1.456 1 6 2.801 0.064 1 7 1.081 0.981 2 4 1.391 1.441 2 5 2.716 0.085 2 8 1.080 0.977 3 4 2.716 0.085 3 5 1.391 1.441 3 9 1.080 0.977 4 6 1.337 1.494 4 10 1.082 0.987 5 6 1.337 1.494 5 11 1.082 0.987 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.948 3.948 -0.000 2 C 3.979 3.979 -0.000 3 C 3.979 3.979 0.000 4 C 3.991 3.991 0.000 5 C 3.991 3.991 -0.000 6 N 3.102 3.102 0.000 7 H 0.981 0.981 0.000 8 H 0.987 0.987 -0.000 9 H 0.987 0.987 0.000 10 H 0.987 0.987 -0.000 11 H 0.987 0.987 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 -2.208720 2.208720 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 94.92% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CCL TOTAL NUMBER OF MOS = 109 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 = 109 TOTAL NUMBER OF MOLECULAR ORBITALS = 109 TOTAL NUMBER OF ATOMIC ORBITALS = 115 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 = -308.3550532768 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 400000000 # OF WORDS NEEDED = 79132507 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3732733 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 7.61 TOTAL CPU TIME = 12.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 97.53% 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 400000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 60681008 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 10933552 WORDS. 3732733 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 2174 [IJ|KL] TYPE, 43582 [AJ|KL] TYPE, 126158 [AB|IJ] TYPE, 231695 [IA|BJ] TYPE, 1349058 [AB|CI] TYPE, 1980066 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 2.00 TOTAL CPU TIME = 14.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.0 SECONDS, CPU UTILIZATION IS 97.80% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 18232706 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.8113293656 CONV.: 1.5050E-02 ITER: 2 CCSD CORR. ENERGY: -0.8305756129 CONV.: -9.3111E-03 ITER: 3 CCSD CORR. ENERGY: -0.8321242679 CONV.: -2.8614E-03 ITER: 4 CCSD CORR. ENERGY: -0.8341957750 CONV.: 1.8891E-02 ITER: 5 CCSD CORR. ENERGY: -0.8342783438 CONV.: 1.8640E-02 ITER: 6 CCSD CORR. ENERGY: -0.8355121132 CONV.: 1.5075E-02 ITER: 7 CCSD CORR. ENERGY: -0.8396166999 CONV.: 2.9824E-03 ITER: 8 CCSD CORR. ENERGY: -0.8406542894 CONV.: -5.8340E-04 ITER: 9 CCSD CORR. ENERGY: -0.8406849246 CONV.: 1.6490E-04 ITER: 10 CCSD CORR. ENERGY: -0.8407021589 CONV.: -4.6394E-05 ITER: 11 CCSD CORR. ENERGY: -0.8406992197 CONV.: 1.7884E-05 ITER: 12 CCSD CORR. ENERGY: -0.8407014316 CONV.: -4.1910E-06 ITER: 13 CCSD CORR. ENERGY: -0.8407011548 CONV.: -1.5573E-06 ITER: 14 CCSD CORR. ENERGY: -0.8407012538 CONV.: -6.3795E-07 ITER: 15 CCSD CORR. ENERGY: -0.8407013318 CONV.: -3.1790E-07 ITER: 16 CCSD CORR. ENERGY: -0.8407013481 CONV.: -1.1950E-07 ITER: 17 CCSD CORR. ENERGY: -0.8407013560 CONV.: -3.2008E-08 ITER: 18 CCSD CORR. ENERGY: -0.8407013561 CONV.: -3.2008E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.8074718221 CCSD CORRELATION ENERGY: -0.8407013561 T1 DIAGNOSTIC = 0.01152755 NORM OF THE T1 VECTOR= 0.06313901 NORM OF THE T2 VECTOR= 0.51688161 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS 0.023904 FOR I= 21 -> A= 39 T1 AMPLITUDE IS -0.019202 FOR I= 20 -> A= 43 T1 AMPLITUDE IS -0.018876 FOR I= 20 -> A= 22 T1 AMPLITUDE IS 0.017632 FOR I= 21 -> A= 23 T1 AMPLITUDE IS -0.015244 FOR I= 17 -> A= 37 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.089796 FOR I,J= 21 21 -> A,B= 23 23 T2 AMPLITUDE IS -0.088799 FOR I,J= 20 20 -> A,B= 22 22 T2 AMPLITUDE IS 0.050352 FOR I,J= 20 21 -> A,B= 23 22 T2 AMPLITUDE IS -0.039766 FOR I,J= 17 20 -> A,B= 22 29 T2 AMPLITUDE IS -0.038000 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 = 80.86 TOTAL CPU TIME = 95.5 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 96.2 SECONDS, CPU UTILIZATION IS 99.31% SUMMARY OF RESULTS REFERENCE ENERGY: -246.7151847072 MBPT(2) ENERGY: -247.5226565293 CORR.E= -0.8074718221 CCSD ENERGY: -247.5558860633 CORR.E= -0.8407013561 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 12647272 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 22869352 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 12944272 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 13241272 WORDS. MEMORY USAGE BY WDEX: 12647272 NEEDED, 399999897 AVAILABLE MEMORY USAGE BY INTQUAT2: 16132072 NEEDED, 399999897 AVAILABLE MEMORY USAGE BY BAR3: 3872880 NEEDED, 399999897 AVAILABLE MEMORY USAGE BY DENR3: 2501147 NEEDED, 399999897 AVAILABLE MEMORY USAGE BY DENCI3: 2493075 NEEDED, 399999897 AVAILABLE MEMORY USAGE BY EXTIB: 5228520 NEEDED, 399999897 AVAILABLE MEMORY USAGE BY LAMBDIIS: 24857163 NEEDED, 399999897 AVAILABLE SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS ITR CONVERG. 1 0.030363070 2 0.005735557 3 0.002053639 4 0.000628920 5 0.000264840 6 0.000128739 7 0.000043287 8 0.000009834 9 0.000003703 10 0.000001840 11 0.000000572 12 0.000000197 13 0.000000070 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.0834318327 FOR I,J -> A,B = 14 14 16 16 LA2= -0.0847529235 FOR I,J -> A,B = 15 15 17 17 MEMORY USAGE BY DAVPR: 17882217 NEEDED, 399999897 AVAILABLE MEMORY USAGE BY D.M. CALC.: 7781046 NEEDED, 399999897 AVAILABLE GROUND STATE CCSD PROPERTIES ---------------------------- X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- --------------------------------------------------------------------- CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.802781546 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9810 1.9770 1.9751 1.9684 1.9678 1.9658 1.9580 1.9613 1.9597 1.9600 1.9461 1.9548 1.9534 1.9174 1.9152 0.0735 0.0665 0.0243 0.0207 0.0199 0.0192 0.0001 0.0379 0.0281 0.0255 0.0254 0.0296 0.0107 0.0230 0.0108 0.0075 0.0075 0.0082 0.0089 0.0082 0.0078 0.0072 0.0125 0.0174 0.0010 0.0002 0.0036 0.0002 0.0002 0.0163 0.0001 0.0084 0.0065 0.0031 0.0032 0.0032 0.0083 0.0035 0.0054 0.0051 0.0044 0.0050 0.0034 0.0002 0.0058 0.0059 0.0025 0.0011 0.0019 0.0004 0.0020 0.0016 0.0036 0.0011 0.0012 0.0010 0.0002 0.0020 0.0012 0.0009 0.0007 0.0001 0.0001 0.0015 0.0008 0.0011 0.0022 0.0016 0.0016 0.0006 0.0006 0.0006 0.0010 0.0013 0.0008 0.0005 0.0006 0.0001 0.0008 0.0005 0.0005 0.0002 0.0004 0.0004 0.0025 0.0003 0.0003 0.0030 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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0.000000 38 C 3 Y 0.242356 5.141578 4.379406 -4.472286 39 C 3 Z -1.561585 4.479684 -6.505196 -2.411271 40 C 3 XX 0.483512 -0.179943 -0.141235 0.625853 41 C 3 YY -0.335954 -0.174752 0.015302 -0.515400 42 C 3 ZZ -0.147559 0.354695 0.125933 -0.110453 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 -0.207158 -0.348045 -0.096132 -0.275104 46 C 4 S 0.282080 0.114999 0.287710 -0.117839 47 C 4 S 0.448772 0.174310 0.557127 -0.115413 48 C 4 S -4.976218 -6.389313 -2.237000 7.802940 49 C 4 X 0.000000 0.000000 -0.000000 -0.000000 50 C 4 Y -0.224285 0.068122 0.036808 0.031934 51 C 4 Z -0.065438 0.140582 0.102959 0.052670 52 C 4 X -0.000000 -0.000000 -0.000000 -0.000000 53 C 4 Y -0.729486 2.073824 -2.874743 -1.702535 54 C 4 Z 1.513748 3.997436 3.984104 -2.420454 55 C 4 XX 0.500027 0.198814 -0.067871 -0.484177 56 C 4 YY -0.331827 0.044328 0.035468 0.337000 57 C 4 ZZ -0.168200 -0.243142 0.032402 0.147177 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 -0.294975 0.179317 0.090170 0.322199 61 C 5 S -0.282080 0.114999 -0.287710 -0.117839 62 C 5 S -0.448772 0.174310 -0.557127 -0.115413 63 C 5 S 4.976218 -6.389313 2.237000 7.802940 64 C 5 X 0.000000 0.000000 -0.000000 0.000000 65 C 5 Y -0.224285 -0.068122 0.036808 -0.031934 66 C 5 Z 0.065438 0.140582 -0.102959 0.052670 67 C 5 X -0.000000 -0.000000 -0.000000 -0.000000 68 C 5 Y -0.729486 -2.073824 -2.874743 1.702535 69 C 5 Z -1.513748 3.997436 -3.984104 -2.420454 70 C 5 XX -0.500027 0.198814 0.067871 -0.484177 71 C 5 YY 0.331827 0.044328 -0.035468 0.337000 72 C 5 ZZ 0.168200 -0.243142 -0.032402 0.147177 73 C 5 XY -0.000000 0.000000 -0.000000 0.000000 74 C 5 XZ -0.000000 -0.000000 0.000000 -0.000000 75 C 5 YZ -0.294975 -0.179317 0.090170 -0.322199 76 N 6 S -0.000000 -0.159568 -0.000000 0.488551 77 N 6 S -0.000000 -0.273676 -0.000000 0.883216 78 N 6 S 0.000000 2.554017 0.000000 -4.855373 79 N 6 X -0.000000 -0.000000 -0.000000 -0.000000 80 N 6 Y 0.082619 -0.000000 0.245615 0.000000 81 N 6 Z -0.000000 0.044503 0.000000 -0.034631 82 N 6 X 0.000000 0.000000 0.000000 0.000000 83 N 6 Y 0.134509 0.000000 -2.974604 -0.000000 84 N 6 Z -0.000000 -1.728081 -0.000000 2.129248 85 N 6 XX 0.000000 0.003289 -0.000000 0.129113 86 N 6 YY -0.000000 0.001761 0.000000 0.012557 87 N 6 ZZ -0.000000 -0.005049 0.000000 -0.141669 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 -0.119529 0.000000 0.081819 0.000000 91 H 7 S -0.000000 -0.555274 -0.000000 -0.511641 92 H 7 S -0.000000 -2.328533 -0.000000 0.396909 93 H 7 X 0.000000 0.000000 -0.000000 0.000000 94 H 7 Y 0.136231 0.000000 -0.676161 -0.000000 95 H 7 Z -0.000000 -0.112400 0.000000 -0.762992 96 H 8 S -0.578555 0.520858 0.084227 0.427864 97 H 8 S -0.731957 2.993218 -0.334889 -0.592682 98 H 8 X -0.000000 -0.000000 0.000000 -0.000000 99 H 8 Y 0.405057 -0.470481 -0.145678 -0.542632 100 H 8 Z -0.386612 0.137825 -0.478634 0.269726 101 H 9 S 0.578555 0.520858 -0.084227 0.427864 102 H 9 S 0.731957 2.993218 0.334889 -0.592682 103 H 9 X -0.000000 -0.000000 0.000000 -0.000000 104 H 9 Y 0.405057 0.470481 -0.145678 0.542632 105 H 9 Z 0.386612 0.137825 0.478634 0.269726 106 H 10 S 0.651195 -0.140139 0.099532 -0.459913 107 H 10 S 1.121992 -1.449943 -0.374901 -0.374186 108 H 10 X -0.000000 0.000000 -0.000000 0.000000 109 H 10 Y -0.487518 0.231928 0.385523 0.499927 110 H 10 Z -0.509434 -0.161023 -0.104601 0.450912 111 H 11 S -0.651195 -0.140139 -0.099532 -0.459913 112 H 11 S -1.121992 -1.449943 0.374901 -0.374186 113 H 11 X -0.000000 0.000000 -0.000000 0.000000 114 H 11 Y -0.487518 -0.231928 0.385523 -0.499927 115 H 11 Z 0.509434 -0.161023 0.104601 0.450912 ... END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 55.48 TOTAL CPU TIME = 151.0 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 152.0 SECONDS, CPU UTILIZATION IS 99.32% 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= 24910072 MEMORY REQUIRED FOR XINTRIPL= 24614392 MEMORY REQUIRED FOR XINTRIH= 15281992 MEMORY REQUIRED FOR DEN12CR= 3487440 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 42609537 MTRIP= 1 LAMBDA CORRECTION FOR ROOT NO. 0 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE GROUND STATE CCSD TOTAL ENERGY= -247.5558860633 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 -0.031860, TOTAL E= -247.5877458871 GROUND STATE CR-CC(2,3),B CORRECTION -0.030082, TOTAL E= -247.5859680101 GROUND STATE CR-CC(2,3),C CORRECTION -0.036389, TOTAL E= -247.5922753344 GROUND STATE CR-CC(2,3),D CORRECTION -0.036357, TOTAL E= -247.5922426320 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 -0.021978, TOTAL E= -247.5778639252 GROUND STATE CR-CCSD(T)IB CORRECTION -0.020703, TOTAL E= -247.5765892387 GROUND STATE CR-CCSD(T)IC CORRECTION -0.025221, TOTAL E= -247.5811070743 GROUND STATE CR-CCSD(T)ID CORRECTION -0.025197, TOTAL E= -247.5810835040 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.022936, TOTAL E= -247.5788220559 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.021659, TOTAL E= -247.5775451369 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.026185, TOTAL E= -247.5820708791 GROUND STATE CR-CCSD(T)IID CORRECTION -0.026161, TOTAL E= -247.5820472675 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: -247.5558860633 CORR.E= -0.8407013561 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -247.5877458871 CORR.E= -0.8725611799 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -247.5922426320 CORR.E= -0.8770579247 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 183.4 .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 183.39 TOTAL CPU TIME = 334.4 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 335.5 SECONDS, CPU UTILIZATION IS 99.67% -------------------------------------- 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 2.00423 1.86622 2 C 1 S 0.67722 0.48413 3 C 1 S 0.39793 0.26489 4 C 1 X 0.53916 0.47938 5 C 1 Y 0.75881 0.66356 6 C 1 Z 0.73161 0.64077 7 C 1 X 0.38915 0.41680 8 C 1 Y 0.20702 0.29480 9 C 1 Z 0.15509 0.34806 10 C 1 XX 0.02717 0.08943 11 C 1 YY 0.01541 0.19244 12 C 1 ZZ 0.01900 0.19177 13 C 1 XY 0.00969 0.03990 14 C 1 XZ 0.02585 0.01357 15 C 1 YZ 0.00000 0.06114 16 C 2 S 2.00441 1.86756 17 C 2 S 0.67115 0.48444 18 C 2 S 0.44230 0.26777 19 C 2 X 0.56582 0.50662 20 C 2 Y 0.73198 0.63921 21 C 2 Z 0.74831 0.66070 22 C 2 X 0.41794 0.43684 23 C 2 Y 0.20315 0.33574 24 C 2 Z 0.20097 0.30987 25 C 2 XX 0.02428 0.09104 26 C 2 YY 0.01255 0.18562 27 C 2 ZZ 0.01158 0.18824 28 C 2 XY 0.01491 0.01886 29 C 2 XZ 0.02966 0.02984 30 C 2 YZ 0.00000 0.07647 31 C 3 S 2.00441 1.86756 32 C 3 S 0.67115 0.48444 33 C 3 S 0.44230 0.26777 34 C 3 X 0.56582 0.50662 35 C 3 Y 0.73198 0.63921 36 C 3 Z 0.74831 0.66070 37 C 3 X 0.41794 0.43684 38 C 3 Y 0.20315 0.33574 39 C 3 Z 0.20097 0.30987 40 C 3 XX 0.02428 0.09104 41 C 3 YY 0.01255 0.18562 42 C 3 ZZ 0.01158 0.18824 43 C 3 XY 0.01491 0.01886 44 C 3 XZ 0.02966 0.02984 45 C 3 YZ 0.00000 0.07647 46 C 4 S 2.00400 1.87049 47 C 4 S 0.68311 0.49135 48 C 4 S 0.36086 0.26650 49 C 4 X 0.54776 0.49352 50 C 4 Y 0.71981 0.63267 51 C 4 Z 0.74524 0.65572 52 C 4 X 0.38254 0.40921 53 C 4 Y 0.16741 0.30946 54 C 4 Z 0.14784 0.30603 55 C 4 XX 0.03017 0.08935 56 C 4 YY 0.01628 0.19558 57 C 4 ZZ 0.01553 0.19816 58 C 4 XY 0.01752 0.02580 59 C 4 XZ 0.04539 0.03509 60 C 4 YZ 0.00000 0.10163 61 C 5 S 2.00400 1.87049 62 C 5 S 0.68311 0.49135 63 C 5 S 0.36086 0.26650 64 C 5 X 0.54776 0.49352 65 C 5 Y 0.71981 0.63267 66 C 5 Z 0.74524 0.65572 67 C 5 X 0.38254 0.40921 68 C 5 Y 0.16741 0.30946 69 C 5 Z 0.14784 0.30603 70 C 5 XX 0.03017 0.08935 71 C 5 YY 0.01628 0.19558 72 C 5 ZZ 0.01553 0.19816 73 C 5 XY 0.01752 0.02580 74 C 5 XZ 0.04539 0.03509 75 C 5 YZ 0.00000 0.10163 76 N 6 S 2.00390 1.89414 77 N 6 S 0.78769 0.56766 78 N 6 S 0.72517 0.38269 79 N 6 X 0.61936 0.56287 80 N 6 Y 0.74513 0.66173 81 N 6 Z 0.93601 0.88702 82 N 6 X 0.45620 0.48625 83 N 6 Y 0.26819 0.37475 84 N 6 Z 0.62310 0.61032 85 N 6 XX 0.01025 0.14703 86 N 6 YY 0.01059 0.19163 87 N 6 ZZ 0.01131 0.16217 88 N 6 XY 0.01066 0.02083 89 N 6 XZ 0.02246 0.01121 90 N 6 YZ 0.00000 0.04171 91 H 7 S 0.75306 0.59591 92 H 7 S 0.19097 0.24486 93 H 7 X 0.00716 0.01835 94 H 7 Y 0.00569 0.01785 95 H 7 Z 0.02074 0.04395 96 H 8 S 0.75233 0.58854 97 H 8 S 0.19632 0.24590 98 H 8 X 0.00752 0.02006 99 H 8 Y 0.01741 0.03751 100 H 8 Z 0.00886 0.02356 101 H 9 S 0.75233 0.58854 102 H 9 S 0.19632 0.24590 103 H 9 X 0.00752 0.02006 104 H 9 Y 0.01741 0.03751 105 H 9 Z 0.00886 0.02356 106 H 10 S 0.75748 0.59815 107 H 10 S 0.18257 0.24491 108 H 10 X 0.00692 0.01845 109 H 10 Y 0.01573 0.03483 110 H 10 Z 0.00992 0.02384 111 H 11 S 0.75748 0.59815 112 H 11 S 0.18257 0.24491 113 H 11 X 0.00692 0.01845 114 H 11 Y 0.01573 0.03483 115 H 11 Z 0.00992 0.02384 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8607382 2 0.4481797 4.9961251 3 0.4481797 -0.0208899 4.9961251 4 -0.0423430 0.4415779 -0.0366570 4.7544072 5 -0.0423430 -0.0366570 0.4415779 -0.1094327 4.7544072 6 -0.0430127 -0.0398333 -0.0398333 0.5064411 0.5064411 7 0.3959901 -0.0421773 -0.0421773 0.0063381 0.0063381 8 -0.0388689 0.3754971 0.0075883 -0.0305667 -0.0000245 9 -0.0388689 0.0075883 0.3754971 -0.0000245 -0.0305667 10 0.0048375 -0.0508491 0.0004408 0.3905085 0.0032188 11 0.0048375 0.0004408 -0.0508491 0.0032188 0.3905085 6 7 8 9 10 6 6.3786215 7 -0.0007876 0.6752076 8 0.0054227 -0.0103218 0.6804732 9 0.0054227 -0.0103218 -0.0001233 0.6804732 10 -0.0244334 -0.0002281 -0.0067299 0.0000775 0.6562344 11 -0.0244334 -0.0002281 0.0000775 -0.0067299 -0.0004573 11 11 0.6562344 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.957326 0.042674 6.046861 -0.046861 2 C 6.079002 -0.079002 6.098821 -0.098821 3 C 6.079002 -0.079002 6.098821 -0.098821 4 C 5.883468 0.116532 6.080544 -0.080544 5 C 5.883468 0.116532 6.080544 -0.080544 6 N 7.230015 -0.230015 7.002017 -0.002017 7 H 0.977632 0.022368 0.920913 0.079087 8 H 0.982424 0.017576 0.915564 0.084436 9 H 0.982424 0.017576 0.915564 0.084436 10 H 0.972620 0.027380 0.920175 0.079825 11 H 0.972620 0.027380 0.920175 0.079825 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.08 2.78 0.10 0.00 0.00 0.00 0.00 5.96 2 C 3.12 2.87 0.09 0.00 0.00 0.00 0.00 6.08 3 C 3.12 2.87 0.09 0.00 0.00 0.00 0.00 6.08 4 C 3.05 2.71 0.12 0.00 0.00 0.00 0.00 5.88 5 C 3.05 2.71 0.12 0.00 0.00 0.00 0.00 5.88 6 N 3.52 3.65 0.07 0.00 0.00 0.00 0.00 7.23 7 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98 8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 10 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 11 H 0.94 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 2 1.389 1.364 1 3 1.389 1.364 1 6 2.801 0.054 1 7 1.081 0.923 2 4 1.391 1.343 2 5 2.716 0.069 2 8 1.080 0.917 3 4 2.716 0.069 3 5 1.391 1.343 3 9 1.080 0.917 4 6 1.337 1.426 4 10 1.082 0.929 5 6 1.337 1.426 5 11 1.082 0.929 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.063 3.712 0.351 2 C 4.081 3.723 0.359 3 C 4.081 3.723 0.359 4 C 4.119 3.765 0.354 5 C 4.119 3.765 0.354 6 N 3.359 2.958 0.402 7 H 0.992 0.927 0.065 8 H 0.998 0.932 0.066 9 H 0.998 0.932 0.066 10 H 1.000 0.935 0.065 11 H 1.000 0.935 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 -2.040483 2.040483 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 334.4 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 335.5 SECONDS, CPU UTILIZATION IS 99.67% 79132507 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:56:28 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 318.615 + 15.801 = 334.416 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-8.local were: -rw-rw-r-- 1 scemama scemama 720012 Jul 26 16:56 /state/partition1/1174852/pyridine.dat -rw-rw-r-- 1 scemama scemama 1102 Jul 26 16:50 /state/partition1/1174852/pyridine.F05 -rw-rw-r-- 1 scemama scemama 129611520 Jul 26 16:50 /state/partition1/1174852/pyridine.F08 -rw-rw-r-- 1 scemama scemama 44866840 Jul 26 16:51 /state/partition1/1174852/pyridine.F09 -rw-rw-r-- 1 scemama scemama 2552160 Jul 26 16:56 /state/partition1/1174852/pyridine.F10 -rw-rw-r-- 1 scemama scemama 7772160 Jul 26 16:52 /state/partition1/1174852/pyridine.F70 -rw-rw-r-- 1 scemama scemama 139497600 Jul 26 16:52 /state/partition1/1174852/pyridine.F71 -rw-rw-r-- 1 scemama scemama 1384751104 Jul 26 16:51 /state/partition1/1174852/pyridine.F72 -rw-rw-r-- 1 scemama scemama 73920 Jul 26 16:53 /state/partition1/1174852/pyridine.F73 -rw-rw-r-- 1 scemama scemama 195148800 Jul 26 16:53 /state/partition1/1174852/pyridine.F74 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:51 /state/partition1/1174852/pyridine.F75 -rw-rw-r-- 1 scemama scemama 11880000 Jul 26 16:53 /state/partition1/1174852/pyridine.F76 -rw-rw-r-- 1 scemama scemama 408883200 Jul 26 16:53 /state/partition1/1174852/pyridine.F77 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F80 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F81 -rw-rw-r-- 1 scemama scemama 13939200 Jul 26 16:52 /state/partition1/1174852/pyridine.F82 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F83 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F84 -rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:52 /state/partition1/1174852/pyridine.F85 -rw-rw-r-- 1 scemama scemama 479756288 Jul 26 16:52 /state/partition1/1174852/pyridine.F86 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F87 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F88 -rw-rw-r-- 1 scemama scemama 13949760 Jul 26 16:52 /state/partition1/1174852/pyridine.F89 -rw-rw-r-- 1 scemama scemama 991232 Jul 26 16:52 /state/partition1/1174852/pyridine.F90 -rw-rw-r-- 1 scemama scemama 3717120 Jul 26 16:52 /state/partition1/1174852/pyridine.F91 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:53 /state/partition1/1174852/pyridine.F92 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:53 /state/partition1/1174852/pyridine.F93 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:53 /state/partition1/1174852/pyridine.F94 -rw-rw-r-- 1 scemama scemama 52800 Jul 26 16:53 /state/partition1/1174852/pyridine.F95 -rw-rw-r-- 1 scemama scemama 69696000 Jul 26 16:53 /state/partition1/1174852/pyridine.F96 -rw-rw-r-- 1 scemama scemama 27899520 Jul 26 16:53 /state/partition1/1174852/pyridine.F97 -rw-rw-r-- 1 scemama scemama 52800 Jul 26 16:53 /state/partition1/1174852/pyridine.F98 -rw-rw-r-- 1 scemama scemama 69696000 Jul 26 16:53 /state/partition1/1174852/pyridine.F99