----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-6.local under operating system Linux at Mon Jul 26 16:31:32 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-6 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/partition1/1174833 GAMESS supplementary output files will be written to /state/partition1/1174833 Copying input file cyclopentadiene.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 cyclopentadiene ****************************************************** * 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 16:31:33 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 0.00000000 -1.23358114 INPUT CARD>C 6.0 0.00000000 1.17587987 -0.30094937 INPUT CARD>C 6.0 0.00000000 -1.17587987 -0.30094937 INPUT CARD>C 6.0 0.00000000 0.73298691 0.97248442 INPUT CARD>C 6.0 0.00000000 -0.73298691 0.97248442 INPUT CARD>H 1.0 0.87912477 0.00000000 -1.88606325 INPUT CARD>H 1.0 -0.87912477 0.00000000 -1.88606325 INPUT CARD>H 1.0 0.00000000 2.20428981 -0.62504626 INPUT CARD>H 1.0 0.00000000 -2.20428981 -0.62504626 INPUT CARD>H 1.0 0.00000000 1.34683318 1.85927632 INPUT CARD>H 1.0 0.00000000 -1.34683318 1.85927632 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 0.0000000000 -2.3311303382 C 6.0 0.0000000000 2.2220907488 -0.5687118455 C 6.0 0.0000000000 -2.2220907488 -0.5687118455 C 6.0 0.0000000000 1.3851444125 1.8377290811 C 6.0 0.0000000000 -1.3851444125 1.8377290811 H 1.0 1.6613049243 0.0000000000 -3.5641427380 H 1.0 -1.6613049243 0.0000000000 -3.5641427380 H 1.0 0.0000000000 4.1655037384 -1.1811661611 H 1.0 0.0000000000 -4.1655037384 -1.1811661611 H 1.0 0.0000000000 2.5451456614 3.5135227803 H 1.0 0.0000000000 -2.5451456614 3.5135227803 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.5008316 * 1.5008316 * 2.3246494 * 2.3246494 * 2 C 1.5008316 * 0.0000000 2.3517597 * 1.3482536 * 2.2946472 * 3 C 1.5008316 * 2.3517597 * 0.0000000 2.2946472 * 1.3482536 * 4 C 2.3246494 * 1.3482536 * 2.2946472 * 0.0000000 1.4659738 * 5 C 2.3246494 * 2.2946472 * 1.3482536 * 1.4659738 * 0.0000000 6 H 1.0948028 * 2.1605878 * 2.1605878 * 3.0791923 3.0791923 7 H 1.0948028 * 2.1605878 * 2.1605878 * 3.0791923 3.0791923 8 H 2.2867462 * 1.0782698 * 3.3956716 2.1718279 * 3.3436057 9 H 2.2867462 * 3.3956716 1.0782698 * 3.3436057 2.1718279 * 10 H 3.3733851 2.1669795 * 3.3212432 1.0785208 * 2.2609846 * 11 H 3.3733851 3.3212432 2.1669795 * 2.2609846 * 1.0785208 * 6 H 7 H 8 H 9 H 10 H 1 C 1.0948028 * 1.0948028 * 2.2867462 * 2.2867462 * 3.3733851 2 C 2.1605878 * 2.1605878 * 1.0782698 * 3.3956716 2.1669795 * 3 C 2.1605878 * 2.1605878 * 3.3956716 1.0782698 * 3.3212432 4 C 3.0791923 3.0791923 2.1718279 * 3.3436057 1.0785208 * 5 C 3.0791923 3.0791923 3.3436057 2.1718279 * 2.2609846 * 6 H 0.0000000 1.7582495 * 2.6873626 * 2.6873626 * 4.0760751 7 H 1.7582495 * 0.0000000 2.6873626 * 2.6873626 * 4.0760751 8 H 2.6873626 * 2.6873626 * 0.0000000 4.4085796 2.6281344 * 9 H 2.6873626 * 2.6873626 * 4.4085796 0.0000000 4.3338589 10 H 4.0760751 4.0760751 2.6281344 * 4.3338589 0.0000000 11 H 4.0760751 4.0760751 4.3338589 2.6281344 * 2.6936664 * 11 H 1 C 3.3733851 2 C 3.3212432 3 C 2.1669795 * 4 C 2.2609846 * 5 C 1.0785208 * 6 H 4.0760751 7 H 4.0760751 8 H 4.3338589 9 H 2.6281344 * 10 H 2.6936664 * 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 H 31 S 111 13.0100000 0.033498726390 31 S 112 1.9620000 0.234800801174 31 S 113 0.4446000 0.813682957883 32 S 114 0.1220000 1.000000000000 33 P 115 0.7270000 1.000000000000 H 34 S 116 13.0100000 0.033498726390 34 S 117 1.9620000 0.234800801174 34 S 118 0.4446000 0.813682957883 35 S 119 0.1220000 1.000000000000 36 P 120 0.7270000 1.000000000000 H 37 S 121 13.0100000 0.033498726390 37 S 122 1.9620000 0.234800801174 37 S 123 0.4446000 0.813682957883 38 S 124 0.1220000 1.000000000000 39 P 125 0.7270000 1.000000000000 H 40 S 126 13.0100000 0.033498726390 40 S 127 1.9620000 0.234800801174 40 S 128 0.4446000 0.813682957883 41 S 129 0.1220000 1.000000000000 42 P 130 0.7270000 1.000000000000 H 43 S 131 13.0100000 0.033498726390 43 S 132 1.9620000 0.234800801174 43 S 133 0.4446000 0.813682957883 44 S 134 0.1220000 1.000000000000 45 P 135 0.7270000 1.000000000000 H 46 S 136 13.0100000 0.033498726390 46 S 137 1.9620000 0.234800801174 46 S 138 0.4446000 0.813682957883 47 S 139 0.1220000 1.000000000000 48 P 140 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 48 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 105 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 = 36 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 TOTAL NUMBER OF ATOMS = 11 THE NUCLEAR REPULSION ENERGY IS 156.8900274119 $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= 1 105 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 100 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 100 ..... 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 25.00% ******************** 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 25.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 91931 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 105 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 100 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=A 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 ...... 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 30.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 5565 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 =14853 II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8530 II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3107 II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3792 II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12144 II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10916 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7927 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 7078 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 8350 II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 1357 II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12616 II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 7534 II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 9876 II,JST,KST,LST = 27 1 1 1 NREC = 66 INTLOC = 849 II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC =10368 II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC =12002 II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC =12768 II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5484 II,JST,KST,LST = 32 1 1 1 NREC = 153 INTLOC =13037 II,JST,KST,LST = 33 1 1 1 NREC = 169 INTLOC = 52 II,JST,KST,LST = 34 1 1 1 NREC = 217 INTLOC = 6934 II,JST,KST,LST = 35 1 1 1 NREC = 234 INTLOC =13031 II,JST,KST,LST = 36 1 1 1 NREC = 253 INTLOC = 89 II,JST,KST,LST = 37 1 1 1 NREC = 310 INTLOC = 7764 II,JST,KST,LST = 38 1 1 1 NREC = 324 INTLOC =14861 II,JST,KST,LST = 39 1 1 1 NREC = 340 INTLOC = 2754 II,JST,KST,LST = 40 1 1 1 NREC = 384 INTLOC =14052 II,JST,KST,LST = 41 1 1 1 NREC = 401 INTLOC = 5134 II,JST,KST,LST = 42 1 1 1 NREC = 419 INTLOC = 1833 II,JST,KST,LST = 43 1 1 1 NREC = 468 INTLOC =11930 II,JST,KST,LST = 44 1 1 1 NREC = 486 INTLOC =13772 II,JST,KST,LST = 45 1 1 1 NREC = 507 INTLOC = 7782 II,JST,KST,LST = 46 1 1 1 NREC = 558 INTLOC = 5466 II,JST,KST,LST = 47 1 1 1 NREC = 579 INTLOC = 1213 II,JST,KST,LST = 48 1 1 1 NREC = 602 INTLOC = 9924 SCHWARZ INEQUALITY TEST SKIPPED 16328 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9893894 660 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 2.13 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 96.43% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 156.8900274119 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 1476 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 114549 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -192.3458535296 -192.3458535296 0.189870747 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -192.7735788815 -0.4277253519 0.066165098 0.062056201 0.000000000 0.000000000 3 2 0 -192.8022982337 -0.0287193522 0.021772790 0.016519214 0.000000000 0.000000000 4 3 0 -192.8080734237 -0.0057751900 0.005590718 0.002545068 0.000000000 0.000000000 5 4 0 -192.8082913692 -0.0002179455 0.002466244 0.001831274 0.000000000 0.000000000 6 5 0 -192.8083153807 -0.0000240115 0.000730711 0.000592113 0.000000000 0.000000000 7 6 0 -192.8083194896 -0.0000041088 0.000289216 0.000139928 0.000000000 0.000000000 8 7 0 -192.8083197635 -0.0000002740 0.000086360 0.000039968 0.000000000 0.000000000 9 8 0 -192.8083197842 -0.0000000207 0.000015859 0.000007217 0.000000000 0.000000000 10 9 0 -192.8083197854 -0.0000000012 0.000003798 0.000001166 0.000000000 0.000000000 11 10 0 -192.8083197854 -0.0000000000 0.000000982 0.000000286 0.000000000 0.000000000 12 11 0 -192.8083197854 -0.0000000000 0.000000193 0.000000093 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= 1.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -192.8083197854 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2325 -11.2295 -11.2289 -11.2271 -11.2270 A A A A A 1 C 1 S 0.997927 -0.049328 0.000000 -0.084133 0.000000 2 C 1 S 0.005422 -0.000362 0.000000 -0.000541 0.000000 3 C 1 S -0.012125 0.001559 0.000000 0.004529 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 -0.000018 0.000000 -0.000073 6 C 1 Z -0.000140 0.000013 0.000000 -0.000050 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 -0.000380 0.000000 -0.000331 9 C 1 Z -0.001640 0.000733 0.000000 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0.315495 52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 4 Y -0.193918 -0.077786 -1.637191 -0.158096 0.092859 54 C 4 Z -0.782393 0.377359 -1.949339 0.208676 -0.166192 55 C 4 XX -0.086565 0.065076 -0.622586 0.344605 0.017343 56 C 4 YY 0.135150 -0.508776 0.085400 -0.186107 0.366813 57 C 4 ZZ -0.048584 0.443700 0.537186 -0.158498 -0.384156 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 -0.103280 0.094228 -0.489569 -0.474687 0.027319 61 C 5 S -0.009526 0.305334 0.408505 -0.098687 -0.330284 62 C 5 S -0.012502 0.644921 0.687178 -0.283666 -0.689176 63 C 5 S 1.150168 -0.747478 -5.598469 -1.657901 0.481230 64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 C 5 Y -0.184554 0.108386 0.052220 0.576929 0.013075 66 C 5 Z -0.398947 -0.025228 -0.296362 -0.588499 0.315495 67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 C 5 Y 0.193918 0.077786 -1.637191 0.158096 -0.092859 69 C 5 Z -0.782393 0.377359 1.949339 0.208676 -0.166192 70 C 5 XX -0.086565 0.065076 0.622586 0.344605 0.017343 71 C 5 YY 0.135150 -0.508776 -0.085400 -0.186107 0.366813 72 C 5 ZZ -0.048584 0.443700 -0.537186 -0.158498 -0.384156 73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 5 YZ 0.103280 -0.094228 -0.489569 0.474687 -0.027319 76 H 6 S -0.593832 -0.668859 0.000000 0.007032 -0.640224 77 H 6 S -0.169050 -0.327461 0.000000 -0.198208 -0.256284 78 H 6 X 0.289304 0.514693 0.000000 0.253908 0.579757 79 H 6 Y 0.000000 0.000000 0.194740 0.000000 0.000000 80 H 6 Z -0.567818 -0.428162 0.000000 0.216650 -0.398111 81 H 7 S -0.593832 -0.668859 0.000000 0.007032 -0.640224 82 H 7 S -0.169050 -0.327461 0.000000 -0.198208 -0.256284 83 H 7 X -0.289304 -0.514693 0.000000 -0.253908 -0.579757 84 H 7 Y 0.000000 0.000000 0.194740 0.000000 0.000000 85 H 7 Z -0.567818 -0.428162 0.000000 0.216650 -0.398111 86 H 8 S 0.417991 -0.458299 0.206980 0.248809 -0.154908 87 H 8 S 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0.434032 0.233486 105 H 11 Z -0.019218 -0.010315 -0.083600 -0.901378 0.049831 96 97 98 99 100 2.9134 2.9412 2.9751 3.3062 3.6234 A A A A A 1 C 1 S 0.000000 0.000000 0.000000 -0.013628 0.000000 2 C 1 S 0.000000 0.000000 0.000000 -0.055312 0.000000 3 C 1 S 0.000000 0.000000 0.000000 -0.451766 0.000000 4 C 1 X -1.200545 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 -0.074072 -0.470360 0.000000 -0.156213 6 C 1 Z 0.000000 0.000000 0.000000 -0.044276 0.000000 7 C 1 X -1.169823 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.056614 0.370651 0.000000 0.116821 9 C 1 Z 0.000000 0.000000 0.000000 -0.058265 0.000000 10 C 1 XX 0.000000 0.000000 0.000000 0.141002 0.000000 11 C 1 YY 0.000000 0.000000 0.000000 0.720086 0.000000 12 C 1 ZZ 0.000000 0.000000 0.000000 -0.861088 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 1.637108 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 -0.031620 -0.462972 0.000000 0.052492 16 C 2 S 0.000000 -0.053960 -0.333330 0.113989 0.024586 17 C 2 S 0.000000 -0.200358 -0.653746 0.325837 -0.042010 18 C 2 S 0.000000 -1.060701 1.531209 1.440855 -2.078469 19 C 2 X -0.055377 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.000000 -0.785684 0.078582 0.435601 -0.199388 21 C 2 Z 0.000000 0.231397 -0.513623 -0.101666 0.172320 22 C 2 X 0.112510 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.000000 -0.259945 -0.334611 0.132360 0.435336 24 C 2 Z 0.000000 0.029933 0.924327 0.182633 -0.332653 25 C 2 XX 0.000000 0.411318 -0.067522 -0.424706 0.389076 26 C 2 YY 0.000000 -0.647719 0.320563 1.146374 -0.846410 27 C 2 ZZ 0.000000 0.236401 -0.253041 -0.721667 0.457334 28 C 2 XY 0.371319 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ -0.127282 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.382826 0.762821 -0.733700 0.799869 31 C 3 S 0.000000 0.053960 0.333330 0.113989 -0.024586 32 C 3 S 0.000000 0.200358 0.653746 0.325837 0.042010 33 C 3 S 0.000000 1.060701 -1.531209 1.440855 2.078469 34 C 3 X -0.055377 0.000000 0.000000 0.000000 0.000000 35 C 3 Y 0.000000 -0.785684 0.078582 -0.435601 -0.199388 36 C 3 Z 0.000000 -0.231397 0.513623 -0.101666 -0.172320 37 C 3 X 0.112510 0.000000 0.000000 0.000000 0.000000 38 C 3 Y 0.000000 -0.259945 -0.334611 -0.132360 0.435336 39 C 3 Z 0.000000 -0.029933 -0.924327 0.182633 0.332653 40 C 3 XX 0.000000 -0.411318 0.067522 -0.424706 -0.389076 41 C 3 YY 0.000000 0.647719 -0.320563 1.146374 0.846410 42 C 3 ZZ 0.000000 -0.236401 0.253041 -0.721667 -0.457334 43 C 3 XY -0.371319 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ -0.127282 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000000 0.382826 0.762821 0.733700 0.799869 46 C 4 S 0.000000 -0.030817 0.045771 -0.013104 0.009697 47 C 4 S 0.000000 -0.116751 0.047883 -0.102187 0.152828 48 C 4 S 0.000000 -0.576806 -1.401752 -1.081568 3.168968 49 C 4 X 0.042024 0.000000 0.000000 0.000000 0.000000 50 C 4 Y 0.000000 -0.386502 0.455103 -0.005268 0.274739 51 C 4 Z 0.000000 -0.383878 -0.433430 -0.342573 0.306751 52 C 4 X 0.025375 0.000000 0.000000 0.000000 0.000000 53 C 4 Y 0.000000 0.072470 -0.374522 -0.160551 -0.430730 54 C 4 Z 0.000000 -0.282532 1.051042 0.132322 -0.570879 55 C 4 XX 0.000000 0.246034 0.074120 0.330742 -0.575117 56 C 4 YY 0.000000 0.067208 -1.007813 0.250531 -0.229467 57 C 4 ZZ 0.000000 -0.313241 0.933693 -0.581273 0.804584 58 C 4 XY -0.033242 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ -0.163819 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ 0.000000 -0.312143 -0.461998 -0.597932 1.568848 61 C 5 S 0.000000 0.030817 -0.045771 -0.013104 -0.009697 62 C 5 S 0.000000 0.116751 -0.047883 -0.102187 -0.152828 63 C 5 S 0.000000 0.576806 1.401752 -1.081568 -3.168968 64 C 5 X 0.042024 0.000000 0.000000 0.000000 0.000000 65 C 5 Y 0.000000 -0.386502 0.455103 0.005268 0.274739 66 C 5 Z 0.000000 0.383878 0.433430 -0.342573 -0.306751 67 C 5 X 0.025375 0.000000 0.000000 0.000000 0.000000 68 C 5 Y 0.000000 0.072470 -0.374522 0.160551 -0.430730 69 C 5 Z 0.000000 0.282532 -1.051042 0.132322 0.570879 70 C 5 XX 0.000000 -0.246034 -0.074120 0.330742 0.575117 71 C 5 YY 0.000000 -0.067208 1.007813 0.250531 0.229467 72 C 5 ZZ 0.000000 0.313241 -0.933693 -0.581273 -0.804584 73 C 5 XY 0.033242 0.000000 0.000000 0.000000 0.000000 74 C 5 XZ -0.163819 0.000000 0.000000 0.000000 0.000000 75 C 5 YZ 0.000000 -0.312143 -0.461998 0.597932 1.568848 76 H 6 S 1.392224 0.000000 0.000000 0.186188 0.000000 77 H 6 S 0.575206 0.000000 0.000000 0.027025 0.000000 78 H 6 X -0.888237 0.000000 0.000000 -0.245389 0.000000 79 H 6 Y 0.000000 0.029691 -0.137774 0.000000 0.079075 80 H 6 Z 0.626054 0.000000 0.000000 -0.140129 0.000000 81 H 7 S -1.392224 0.000000 0.000000 0.186188 0.000000 82 H 7 S -0.575206 0.000000 0.000000 0.027025 0.000000 83 H 7 X -0.888237 0.000000 0.000000 0.245389 0.000000 84 H 7 Y 0.000000 0.029691 -0.137774 0.000000 0.079075 85 H 7 Z -0.626054 0.000000 0.000000 -0.140129 0.000000 86 H 8 S 0.000000 1.073536 0.049522 -1.273032 0.946076 87 H 8 S 0.000000 0.389988 0.098708 -0.241582 0.033770 88 H 8 X -0.225788 0.000000 0.000000 0.000000 0.000000 89 H 8 Y 0.000000 -0.908343 -0.162154 0.797815 -0.609616 90 H 8 Z 0.000000 0.289820 -0.396106 -0.296846 0.052582 91 H 9 S 0.000000 -1.073536 -0.049522 -1.273032 -0.946076 92 H 9 S 0.000000 -0.389988 -0.098708 -0.241582 -0.033770 93 H 9 X -0.225788 0.000000 0.000000 0.000000 0.000000 94 H 9 Y 0.000000 -0.908343 -0.162154 -0.797815 -0.609616 95 H 9 Z 0.000000 -0.289820 0.396106 -0.296846 -0.052582 96 H 10 S 0.000000 0.658458 0.096850 0.770369 -1.503959 97 H 10 S 0.000000 0.254073 -0.105676 0.136011 -0.068893 98 H 10 X 0.059476 0.000000 0.000000 0.000000 0.000000 99 H 10 Y 0.000000 -0.364658 0.449266 -0.426137 0.532427 100 H 10 Z 0.000000 -0.471694 -0.468557 -0.336000 0.785344 101 H 11 S 0.000000 -0.658458 -0.096850 0.770369 1.503959 102 H 11 S 0.000000 -0.254073 0.105676 0.136011 0.068893 103 H 11 X 0.059476 0.000000 0.000000 0.000000 0.000000 104 H 11 Y 0.000000 -0.364658 0.449266 0.426137 0.532427 105 H 11 Z 0.000000 0.471694 0.468557 -0.336000 -0.785344 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.76 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 94.46% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00532 1.87264 2 C 1 S 0.65506 0.46091 3 C 1 S 0.32664 0.26958 4 C 1 X 0.67665 0.60364 5 C 1 Y 0.67496 0.60044 6 C 1 Z 0.70253 0.62110 7 C 1 X 0.30459 0.42819 8 C 1 Y 0.24716 0.33118 9 C 1 Z 0.27655 0.34875 10 C 1 XX 0.00807 0.14365 11 C 1 YY 0.01947 0.15316 12 C 1 ZZ 0.01243 0.14072 13 C 1 XY 0.01896 0.02879 14 C 1 XZ 0.02427 0.05334 15 C 1 YZ 0.00000 0.04944 16 C 2 S 2.00427 1.87012 17 C 2 S 0.65792 0.48092 18 C 2 S 0.51015 0.27635 19 C 2 X 0.53340 0.48879 20 C 2 Y 0.70906 0.62484 21 C 2 Z 0.74310 0.66391 22 C 2 X 0.45780 0.46180 23 C 2 Y 0.21801 0.34901 24 C 2 Z 0.19135 0.30858 25 C 2 XX 0.01881 0.08805 26 C 2 YY 0.01042 0.18968 27 C 2 ZZ 0.00470 0.18282 28 C 2 XY 0.01719 0.00883 29 C 2 XZ 0.02823 0.03332 30 C 2 YZ 0.00000 0.06815 31 C 3 S 2.00427 1.87012 32 C 3 S 0.65792 0.48092 33 C 3 S 0.51015 0.27635 34 C 3 X 0.53340 0.48879 35 C 3 Y 0.70906 0.62484 36 C 3 Z 0.74310 0.66391 37 C 3 X 0.45780 0.46180 38 C 3 Y 0.21801 0.34901 39 C 3 Z 0.19135 0.30858 40 C 3 XX 0.01881 0.08805 41 C 3 YY 0.01042 0.18968 42 C 3 ZZ 0.00470 0.18282 43 C 3 XY 0.01719 0.00883 44 C 3 XZ 0.02823 0.03332 45 C 3 YZ 0.00000 0.06815 46 C 4 S 2.00420 1.86891 47 C 4 S 0.66108 0.48151 48 C 4 S 0.46850 0.27470 49 C 4 X 0.53428 0.48246 50 C 4 Y 0.71150 0.63036 51 C 4 Z 0.74920 0.66181 52 C 4 X 0.44597 0.46348 53 C 4 Y 0.19595 0.31977 54 C 4 Z 0.16439 0.33356 55 C 4 XX 0.02077 0.08771 56 C 4 YY 0.01130 0.17947 57 C 4 ZZ 0.01012 0.19725 58 C 4 XY 0.01238 0.02449 59 C 4 XZ 0.02672 0.02173 60 C 4 YZ 0.00000 0.07116 61 C 5 S 2.00420 1.86891 62 C 5 S 0.66108 0.48151 63 C 5 S 0.46850 0.27470 64 C 5 X 0.53428 0.48246 65 C 5 Y 0.71150 0.63036 66 C 5 Z 0.74920 0.66181 67 C 5 X 0.44597 0.46348 68 C 5 Y 0.19595 0.31977 69 C 5 Z 0.16439 0.33356 70 C 5 XX 0.02077 0.08771 71 C 5 YY 0.01130 0.17947 72 C 5 ZZ 0.01012 0.19725 73 C 5 XY 0.01238 0.02449 74 C 5 XZ 0.02672 0.02173 75 C 5 YZ 0.00000 0.07116 76 H 6 S 0.74681 0.59718 77 H 6 S 0.16243 0.24282 78 H 6 X 0.01610 0.03081 79 H 6 Y 0.00428 0.01648 80 H 6 Z 0.01057 0.02371 81 H 7 S 0.74681 0.59718 82 H 7 S 0.16243 0.24282 83 H 7 X 0.01610 0.03081 84 H 7 Y 0.00428 0.01648 85 H 7 Z 0.01057 0.02371 86 H 8 S 0.75738 0.59710 87 H 8 S 0.18993 0.25083 88 H 8 X 0.00610 0.01966 89 H 8 Y 0.02077 0.03950 90 H 8 Z 0.00574 0.01721 91 H 9 S 0.75738 0.59710 92 H 9 S 0.18993 0.25083 93 H 9 X 0.00610 0.01966 94 H 9 Y 0.02077 0.03950 95 H 9 Z 0.00574 0.01721 96 H 10 S 0.75984 0.59441 97 H 10 S 0.19060 0.25060 98 H 10 X 0.00591 0.01803 99 H 10 Y 0.01010 0.02398 100 H 10 Z 0.01636 0.03135 101 H 11 S 0.75984 0.59441 102 H 11 S 0.19060 0.25060 103 H 11 X 0.00591 0.01803 104 H 11 Y 0.01010 0.02398 105 H 11 Z 0.01636 0.03135 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.5705314 2 0.4217171 4.8741645 3 0.4217171 -0.1166534 4.8741645 4 -0.0937936 0.6410975 -0.0721496 4.7521167 5 -0.0937936 -0.0721496 0.6410975 0.4193778 4.7521167 6 0.3877933 -0.0211592 -0.0211592 0.0005619 0.0005619 7 0.3877933 -0.0211592 -0.0211592 0.0005619 0.0005619 8 -0.0308851 0.4233843 0.0037370 -0.0260481 0.0049321 9 -0.0308851 0.0037370 0.4233843 0.0049321 -0.0260481 10 0.0062395 -0.0336929 0.0051159 0.4282261 -0.0385285 11 0.0062395 0.0051159 -0.0336929 -0.0385285 0.4282261 6 7 8 9 10 6 0.6200276 7 -0.0255014 0.6200276 8 -0.0002707 -0.0002707 0.6105430 9 -0.0002707 -0.0002707 -0.0001006 0.6105430 10 -0.0001971 -0.0001971 -0.0049540 -0.0001532 0.6240440 11 -0.0001971 -0.0001971 -0.0001532 -0.0049540 -0.0030992 11 11 0.6240440 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.952674 0.047326 6.105536 -0.105536 2 C 6.104402 -0.104402 6.095201 -0.095201 3 C 6.104402 -0.104402 6.095201 -0.095201 4 C 6.016354 -0.016354 6.098370 -0.098370 5 C 6.016354 -0.016354 6.098370 -0.098370 6 H 0.940189 0.059811 0.910990 0.089010 7 H 0.940189 0.059811 0.910990 0.089010 8 H 0.979914 0.020086 0.924294 0.075706 9 H 0.979914 0.020086 0.924294 0.075706 10 H 0.982804 0.017196 0.918378 0.081622 11 H 0.982804 0.017196 0.918378 0.081622 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 2.99 2.88 0.08 0.00 0.00 0.00 0.00 5.95 2 C 3.17 2.85 0.08 0.00 0.00 0.00 0.00 6.10 3 C 3.17 2.85 0.08 0.00 0.00 0.00 0.00 6.10 4 C 3.13 2.80 0.08 0.00 0.00 0.00 0.00 6.02 5 C 3.13 2.80 0.08 0.00 0.00 0.00 0.00 6.02 6 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 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 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 11 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 ------------------------------- 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 1.501 1.059 1 3 1.501 1.059 1 6 1.095 0.942 1 7 1.095 0.942 2 3 2.352 0.050 2 4 1.348 1.845 2 8 1.078 0.990 3 5 1.348 1.845 3 9 1.078 0.990 4 5 1.466 1.102 4 10 1.079 0.991 5 11 1.079 0.991 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.953 3.953 -0.000 2 C 3.945 3.945 0.000 3 C 3.945 3.945 -0.000 4 C 3.920 3.920 -0.000 5 C 3.920 3.920 0.000 6 H 0.966 0.966 0.000 7 H 0.966 0.966 -0.000 8 H 0.999 0.999 0.000 9 H 0.999 0.999 -0.000 10 H 0.990 0.990 -0.000 11 H 0.990 0.990 -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 -0.362318 0.362318 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 93.59% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CCL TOTAL NUMBER OF MOS = 100 NUMBER OF OCCUPIED MOS = 18 NUMBER OF FROZEN CORE MOS = 5 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 = 5 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 100 TOTAL NUMBER OF MOLECULAR ORBITALS = 100 TOTAL NUMBER OF ATOMIC ORBITALS = 105 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 = -237.1730628926 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 40000000 # OF WORDS NEEDED = 55626212 PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 699662 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 55626212 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 584325 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) THIS RUN USES= 28162937 WORDS, DISTRIBUTING 2 PASSES EACH CONTAINING 48 ORBITALS OVER 1 PROCESSORS. CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 2.65 SECONDS. PASS # 2 TOOK 3.49 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2670199 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 6.29 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 96.97% 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 39728496 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 7749152 WORDS. 2670199 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 1222 [IJ|KL] TYPE, 25945 [AJ|KL] TYPE, 81496 [AB|IJ] TYPE, 148162 [IA|BJ] TYPE, 933113 [AB|CI] TYPE, 1480261 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 1.64 TOTAL CPU TIME = 11.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 97.37% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 12483382 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.6841928581 CONV.: 8.9376E-03 ITER: 2 CCSD CORR. ENERGY: -0.6977182320 CONV.: -9.9486E-03 ITER: 3 CCSD CORR. ENERGY: -0.7010104423 CONV.: -3.6158E-03 ITER: 4 CCSD CORR. ENERGY: -0.7022502306 CONV.: -1.9196E-02 ITER: 5 CCSD CORR. ENERGY: -0.7023106708 CONV.: -1.8954E-02 ITER: 6 CCSD CORR. ENERGY: -0.7035998052 CONV.: -1.4197E-02 ITER: 7 CCSD CORR. ENERGY: -0.7062981146 CONV.: -3.6580E-03 ITER: 8 CCSD CORR. ENERGY: -0.7071143800 CONV.: -5.0153E-04 ITER: 9 CCSD CORR. ENERGY: -0.7072305336 CONV.: -1.0397E-04 ITER: 10 CCSD CORR. ENERGY: -0.7072361621 CONV.: -4.7551E-05 ITER: 11 CCSD CORR. ENERGY: -0.7072361347 CONV.: -1.0257E-05 ITER: 12 CCSD CORR. ENERGY: -0.7072373856 CONV.: 5.2510E-06 ITER: 13 CCSD CORR. ENERGY: -0.7072374124 CONV.: -1.4933E-06 ITER: 14 CCSD CORR. ENERGY: -0.7072375229 CONV.: -5.6572E-07 ITER: 15 CCSD CORR. ENERGY: -0.7072375426 CONV.: -2.0602E-07 ITER: 16 CCSD CORR. ENERGY: -0.7072375523 CONV.: -8.9154E-08 ITER: 17 CCSD CORR. ENERGY: -0.7072375553 CONV.: -8.9154E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.6633747792 CCSD CORRELATION ENERGY: -0.7072375553 T1 DIAGNOSTIC = 0.01031809 NORM OF THE T1 VECTOR= 0.05261216 NORM OF THE T2 VECTOR= 0.49241772 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.025235 FOR I= 18 -> A= 36 T1 AMPLITUDE IS 0.015766 FOR I= 17 -> A= 34 T1 AMPLITUDE IS -0.014180 FOR I= 18 -> A= 58 T1 AMPLITUDE IS -0.012040 FOR I= 17 -> A= 53 T1 AMPLITUDE IS -0.011365 FOR I= 17 -> A= 19 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.097474 FOR I,J= 18 18 -> A,B= 19 19 T2 AMPLITUDE IS 0.062851 FOR I,J= 17 18 -> A,B= 19 23 T2 AMPLITUDE IS -0.056108 FOR I,J= 18 18 -> A,B= 23 23 T2 AMPLITUDE IS -0.054263 FOR I,J= 17 17 -> A,B= 19 19 T2 AMPLITUDE IS -0.043875 FOR I,J= 17 17 -> A,B= 23 23 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 = 43.21 TOTAL CPU TIME = 55.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 55.7 SECONDS, CPU UTILIZATION IS 98.94% SUMMARY OF RESULTS REFERENCE ENERGY: -192.8083197854 MBPT(2) ENERGY: -193.4716945646 CORR.E= -0.6633747792 CCSD ENERGY: -193.5155573407 CORR.E= -0.7072375553 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 8856574 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 16024358 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 9036728 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 9216882 WORDS. MEMORY USAGE BY WDEX: 8856574 NEEDED, 39999905 AVAILABLE MEMORY USAGE BY INTQUAT2: 11129286 NEEDED, 39999905 AVAILABLE MEMORY USAGE BY BAR3: 2562664 NEEDED, 39999905 AVAILABLE MEMORY USAGE BY DENR3: 1739191 NEEDED, 39999905 AVAILABLE MEMORY USAGE BY DENCI3: 1732203 NEEDED, 39999905 AVAILABLE MEMORY USAGE BY EXTIB: 3410134 NEEDED, 39999905 AVAILABLE MEMORY USAGE BY LAMBDIIS: 16822121 NEEDED, 39999905 AVAILABLE SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS ITR CONVERG. 1 0.024790077 2 0.004629576 3 0.001484623 4 0.000569998 5 0.000184088 6 0.000117287 7 0.000036167 8 0.000014321 9 0.000004067 10 0.000001832 11 0.000000666 12 0.000000239 13 0.000000097 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.0500986291 FOR I,J -> A,B = 12 12 14 14 LA2= 0.0590655823 FOR I,J -> A,B = 13 12 18 14 LA2= -0.0908829871 FOR I,J -> A,B = 13 13 14 14 LA2= 0.0590655823 FOR I,J -> A,B = 12 13 14 18 LA2= -0.0517917224 FOR I,J -> A,B = 13 13 18 18 MEMORY USAGE BY DAVPR: 12272367 NEEDED, 39999905 AVAILABLE MEMORY USAGE BY D.M. CALC.: 5206095 NEEDED, 39999905 AVAILABLE GROUND STATE CCSD PROPERTIES ---------------------------- X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- --------------------------------------------------------------------- CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.147319685 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9794 1.9737 1.9735 1.9652 1.9642 1.9638 1.9591 1.9587 1.9533 1.9544 1.9516 1.9303 1.9083 0.0768 0.0232 0.0199 0.0212 0.0542 0.0184 0.0248 0.0221 0.0301 0.0282 0.0077 0.0093 0.0094 0.0198 0.0096 0.0087 0.0085 0.0094 0.0001 0.0244 0.0097 0.0111 0.0041 0.0002 0.0008 0.0001 0.0001 0.0058 0.0002 0.0170 0.0006 0.0002 0.0036 0.0080 0.0054 0.0031 0.0049 0.0064 0.0034 0.0043 0.0038 0.0023 0.0014 0.0028 0.0020 0.0028 0.0019 0.0037 0.0014 0.0017 0.0014 0.0010 0.0012 0.0019 0.0013 0.0009 0.0007 0.0011 0.0009 0.0004 0.0010 0.0013 0.0029 0.0004 0.0002 0.0006 0.0002 0.0006 0.0008 0.0006 0.0007 0.0004 0.0004 0.0001 0.0001 0.0005 0.0003 0.0014 0.0002 0.0004 0.0015 0.0003 THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 25.44 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 0.56 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. RIGHT EOM-CC NATURAL ORBITALS ----------------------------- NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, BUT ARE NOT PRINTED OUT. 1 2 3 4 5 2.0000 2.0000 2.0000 2.0000 2.0000 A A A A A 1 C 1 S 0.997927 -0.049328 0.000000 -0.084133 0.000000 2 C 1 S 0.005422 -0.000362 0.000000 -0.000541 0.000000 3 C 1 S -0.012125 0.001559 0.000000 0.004529 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 -0.000018 0.000000 -0.000073 6 C 1 Z -0.000140 0.000013 0.000000 -0.000050 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 -0.000380 0.000000 -0.000331 9 C 1 Z -0.001640 0.000733 0.000000 0.001994 0.000000 10 C 1 XX 0.000272 0.000070 0.000000 0.000353 0.000000 11 C 1 YY -0.000387 -0.000092 0.000000 -0.000043 0.000000 12 C 1 ZZ 0.000114 0.000022 0.000000 -0.000310 0.000000 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 0.000000 0.000000 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Y -0.173769 -0.000000 -0.134490 -0.157209 0.122264 36 C 3 Z -0.135982 0.000000 0.000311 0.046534 -0.071983 37 C 3 X -0.000000 -0.412597 -0.000000 0.000000 -0.000000 38 C 3 Y 1.325220 0.000000 0.392408 -1.324368 -0.401752 39 C 3 Z 0.189843 0.000000 -3.062735 0.023468 -5.533923 40 C 3 XX -0.491361 -0.000000 -0.251844 -0.195322 0.327437 41 C 3 YY 0.545085 0.000000 0.429632 0.244219 -0.287851 42 C 3 ZZ -0.053724 -0.000000 -0.177788 -0.048897 -0.039586 43 C 3 XY -0.000000 -0.056364 -0.000000 -0.000000 -0.000000 44 C 3 XZ 0.000000 0.123907 0.000000 -0.000000 0.000000 45 C 3 YZ 0.187020 0.000000 0.250308 0.224073 -0.290093 46 C 4 S 0.074719 -0.000000 -0.158702 0.057917 0.295387 47 C 4 S 0.096024 -0.000000 -0.217912 0.092415 0.454027 48 C 4 S -2.908720 0.000000 2.765476 -0.477414 -7.817651 49 C 4 X 0.000000 0.022873 0.000000 -0.000000 0.000000 50 C 4 Y -0.184716 -0.000000 0.142615 -0.020795 -0.022168 51 C 4 Z -0.029743 -0.000000 0.149594 -0.028318 -0.150544 52 C 4 X -0.000000 -0.019931 0.000000 0.000000 0.000000 53 C 4 Y -0.531172 -0.000000 -2.864353 -0.300548 -2.268097 54 C 4 Z 0.691684 -0.000000 2.585767 -0.028161 5.099371 55 C 4 XX 0.243870 -0.000000 -0.434086 0.124632 0.499338 56 C 4 YY 0.025985 0.000000 0.080532 0.036488 -0.088119 57 C 4 ZZ -0.269855 0.000000 0.353554 -0.161120 -0.411218 58 C 4 XY 0.000000 0.036028 0.000000 -0.000000 0.000000 59 C 4 XZ 0.000000 0.081146 0.000000 -0.000000 0.000000 60 C 4 YZ -0.206535 0.000000 0.557647 -0.060911 -0.384610 61 C 5 S 0.074719 0.000000 0.158702 0.057917 -0.295387 62 C 5 S 0.096024 0.000000 0.217912 0.092415 -0.454027 63 C 5 S -2.908720 -0.000000 -2.765476 -0.477414 7.817651 64 C 5 X 0.000000 0.022873 0.000000 -0.000000 0.000000 65 C 5 Y 0.184716 -0.000000 0.142615 0.020795 -0.022168 66 C 5 Z -0.029743 -0.000000 -0.149594 -0.028318 0.150544 67 C 5 X -0.000000 -0.019931 -0.000000 0.000000 -0.000000 68 C 5 Y 0.531172 -0.000000 -2.864353 0.300548 -2.268097 69 C 5 Z 0.691684 0.000000 -2.585767 -0.028161 -5.099371 70 C 5 XX 0.243870 0.000000 0.434086 0.124632 -0.499338 71 C 5 YY 0.025985 -0.000000 -0.080532 0.036488 0.088119 72 C 5 ZZ -0.269855 -0.000000 -0.353554 -0.161120 0.411218 73 C 5 XY -0.000000 -0.036028 -0.000000 0.000000 -0.000000 74 C 5 XZ 0.000000 0.081146 0.000000 -0.000000 0.000000 75 C 5 YZ 0.206535 0.000000 0.557647 0.060911 -0.384610 76 H 6 S -0.076295 -0.800977 0.000000 0.454991 -0.000000 77 H 6 S -0.753986 -2.320648 0.000000 1.848369 -0.000000 78 H 6 X 0.345623 0.688915 -0.000000 -0.775220 0.000000 79 H 6 Y 0.000000 0.000000 -0.138326 -0.000000 -0.259078 80 H 6 Z -0.093970 -0.702041 0.000000 0.155386 -0.000000 81 H 7 S -0.076295 0.800977 0.000000 0.454991 0.000000 82 H 7 S -0.753986 2.320648 0.000000 1.848369 0.000000 83 H 7 X -0.345623 0.688915 0.000000 0.775220 0.000000 84 H 7 Y 0.000000 0.000000 -0.138326 -0.000000 -0.259078 85 H 7 Z -0.093970 0.702041 0.000000 0.155386 0.000000 86 H 8 S -0.618292 0.000000 0.462742 -0.366881 -0.352719 87 H 8 S -0.904266 -0.000000 0.940687 -1.076132 0.039090 88 H 8 X 0.000000 0.084525 0.000000 -0.000000 0.000000 89 H 8 Y 0.771843 -0.000000 -0.584949 0.375703 0.247226 90 H 8 Z -0.161656 0.000000 -0.088317 -0.153371 -0.510507 91 H 9 S -0.618292 -0.000000 -0.462742 -0.366881 0.352719 92 H 9 S -0.904266 -0.000000 -0.940687 -1.076132 -0.039090 93 H 9 X 0.000000 0.084525 0.000000 -0.000000 0.000000 94 H 9 Y -0.771843 -0.000000 -0.584949 -0.375703 0.247226 95 H 9 Z -0.161656 -0.000000 0.088317 -0.153371 0.510507 96 H 10 S 0.400189 -0.000000 -0.735221 0.148135 0.494117 97 H 10 S 0.594116 0.000000 -1.313192 0.258785 -0.028733 98 H 10 X -0.000000 -0.030345 -0.000000 0.000000 -0.000000 99 H 10 Y -0.159198 0.000000 0.699204 -0.088973 -0.048918 100 H 10 Z -0.424628 0.000000 0.417047 -0.099385 -0.700328 101 H 11 S 0.400189 0.000000 0.735221 0.148135 -0.494117 102 H 11 S 0.594116 -0.000000 1.313192 0.258785 0.028733 103 H 11 X -0.000000 -0.030345 -0.000000 0.000000 -0.000000 104 H 11 Y 0.159198 0.000000 0.699204 0.088973 -0.048918 105 H 11 Z -0.424628 -0.000000 -0.417047 -0.099385 0.700328 ... END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 32.56 TOTAL CPU TIME = 87.6 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 88.7 SECONDS, CPU UTILIZATION IS 98.85% 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= 17341934 MEMORY REQUIRED FOR XINTRIPL= 17162846 MEMORY REQUIRED FOR XINTRIH= 10534458 MEMORY REQUIRED FOR DEN12CR= 2274844 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 29602515 MTRIP= 1 LAMBDA CORRECTION FOR ROOT NO. 0 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE GROUND STATE CCSD TOTAL ENERGY= -193.5155573407 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 -0.024649, TOTAL E= -193.5402062615 GROUND STATE CR-CC(2,3),B CORRECTION -0.023402, TOTAL E= -193.5389593153 GROUND STATE CR-CC(2,3),C CORRECTION -0.028413, TOTAL E= -193.5439701899 GROUND STATE CR-CC(2,3),D CORRECTION -0.028390, TOTAL E= -193.5439476033 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 -0.017683, TOTAL E= -193.5332399478 GROUND STATE CR-CCSD(T)IB CORRECTION -0.016754, TOTAL E= -193.5323110005 GROUND STATE CR-CCSD(T)IC CORRECTION -0.020483, TOTAL E= -193.5360406046 GROUND STATE CR-CCSD(T)ID CORRECTION -0.020466, TOTAL E= -193.5360235817 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.018390, TOTAL E= -193.5339477187 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.017460, TOTAL E= -193.5330177603 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.021194, TOTAL E= -193.5367514224 GROUND STATE CR-CCSD(T)IID CORRECTION -0.021177, TOTAL E= -193.5367343809 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: -193.5155573407 CORR.E= -0.7072375553 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -193.5402062615 CORR.E= -0.7318864761 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -193.5439476033 CORR.E= -0.7356278178 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 91.1 .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 91.08 TOTAL CPU TIME = 178.7 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 179.9 SECONDS, CPU UTILIZATION IS 99.37% -------------------------------------- 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 2.00532 1.87275 2 C 1 S 0.66862 0.46746 3 C 1 S 0.30444 0.26641 4 C 1 X 0.68550 0.60714 5 C 1 Y 0.68068 0.60268 6 C 1 Z 0.70630 0.62187 7 C 1 X 0.28983 0.41883 8 C 1 Y 0.25963 0.33097 9 C 1 Z 0.28150 0.34508 10 C 1 XX 0.01356 0.14481 11 C 1 YY 0.02085 0.15193 12 C 1 ZZ 0.01722 0.14198 13 C 1 XY 0.02168 0.03328 14 C 1 XZ 0.02462 0.05693 15 C 1 YZ 0.00000 0.05130 16 C 2 S 2.00426 1.87024 17 C 2 S 0.66918 0.48545 18 C 2 S 0.47957 0.27288 19 C 2 X 0.57064 0.52016 20 C 2 Y 0.70897 0.62079 21 C 2 Z 0.73799 0.65726 22 C 2 X 0.42141 0.43104 23 C 2 Y 0.19711 0.34304 24 C 2 Z 0.19986 0.30761 25 C 2 XX 0.02157 0.09305 26 C 2 YY 0.01382 0.18858 27 C 2 ZZ 0.00923 0.18134 28 C 2 XY 0.01833 0.01353 29 C 2 XZ 0.02990 0.03481 30 C 2 YZ 0.00000 0.07164 31 C 3 S 2.00426 1.87024 32 C 3 S 0.66918 0.48545 33 C 3 S 0.47957 0.27288 34 C 3 X 0.57064 0.52016 35 C 3 Y 0.70897 0.62079 36 C 3 Z 0.73799 0.65726 37 C 3 X 0.42141 0.43104 38 C 3 Y 0.19711 0.34304 39 C 3 Z 0.19986 0.30761 40 C 3 XX 0.02157 0.09305 41 C 3 YY 0.01382 0.18858 42 C 3 ZZ 0.00923 0.18134 43 C 3 XY 0.01833 0.01353 44 C 3 XZ 0.02990 0.03481 45 C 3 YZ 0.00000 0.07164 46 C 4 S 2.00419 1.86902 47 C 4 S 0.67259 0.48657 48 C 4 S 0.44370 0.27166 49 C 4 X 0.56728 0.51045 50 C 4 Y 0.71080 0.62683 51 C 4 Z 0.74699 0.65635 52 C 4 X 0.41190 0.43360 53 C 4 Y 0.19891 0.31768 54 C 4 Z 0.15394 0.32963 55 C 4 XX 0.02296 0.09279 56 C 4 YY 0.01370 0.17751 57 C 4 ZZ 0.01401 0.19559 58 C 4 XY 0.01388 0.02815 59 C 4 XZ 0.02966 0.02406 60 C 4 YZ 0.00000 0.07493 61 C 5 S 2.00419 1.86902 62 C 5 S 0.67259 0.48657 63 C 5 S 0.44370 0.27166 64 C 5 X 0.56728 0.51045 65 C 5 Y 0.71080 0.62683 66 C 5 Z 0.74699 0.65635 67 C 5 X 0.41190 0.43360 68 C 5 Y 0.19891 0.31768 69 C 5 Z 0.15394 0.32963 70 C 5 XX 0.02296 0.09279 71 C 5 YY 0.01370 0.17751 72 C 5 ZZ 0.01401 0.19559 73 C 5 XY 0.01388 0.02815 74 C 5 XZ 0.02966 0.02406 75 C 5 YZ 0.00000 0.07493 76 H 6 S 0.73612 0.58703 77 H 6 S 0.16942 0.24276 78 H 6 X 0.01582 0.03338 79 H 6 Y 0.00630 0.01910 80 H 6 Z 0.01145 0.02656 81 H 7 S 0.73612 0.58703 82 H 7 S 0.16942 0.24276 83 H 7 X 0.01582 0.03338 84 H 7 Y 0.00630 0.01910 85 H 7 Z 0.01145 0.02656 86 H 8 S 0.74922 0.58900 87 H 8 S 0.20764 0.25454 88 H 8 X 0.00787 0.02181 89 H 8 Y 0.01923 0.04164 90 H 8 Z 0.00720 0.01997 91 H 9 S 0.74922 0.58900 92 H 9 S 0.20764 0.25454 93 H 9 X 0.00787 0.02181 94 H 9 Y 0.01923 0.04164 95 H 9 Z 0.00720 0.01997 96 H 10 S 0.75155 0.58628 97 H 10 S 0.20784 0.25414 98 H 10 X 0.00769 0.02022 99 H 10 Y 0.01059 0.02652 100 H 10 Z 0.01582 0.03409 101 H 11 S 0.75155 0.58628 102 H 11 S 0.20784 0.25414 103 H 11 X 0.00769 0.02022 104 H 11 Y 0.01059 0.02652 105 H 11 Z 0.01582 0.03409 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7850004 2 0.3528553 5.0192634 3 0.3528553 -0.0984045 5.0192634 4 -0.0795001 0.5349674 -0.0473568 4.9267063 5 -0.0795001 -0.0473568 0.5349674 0.3424217 4.9267063 6 0.3521251 -0.0181291 -0.0181291 0.0007664 0.0007664 7 0.3521251 -0.0181291 -0.0181291 0.0007664 0.0007664 8 -0.0364324 0.3881283 0.0043146 -0.0316507 0.0066935 9 -0.0364324 0.0043146 0.3881283 0.0066935 -0.0316507 10 0.0083269 -0.0415978 0.0059287 0.3937628 -0.0430700 11 0.0083269 0.0059287 -0.0415978 -0.0430700 0.3937628 6 7 8 9 10 6 0.6492639 7 -0.0265042 0.6492639 8 -0.0002832 -0.0002832 0.6673592 9 -0.0002832 -0.0002832 -0.0001386 0.6673592 10 -0.0002394 -0.0002394 -0.0063405 -0.0002046 0.6810876 11 -0.0002394 -0.0002394 -0.0002046 -0.0063405 -0.0039131 11 11 0.6810876 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.979750 0.020250 6.113437 -0.113437 2 C 6.081840 -0.081840 6.091423 -0.091423 3 C 6.081840 -0.081840 6.091423 -0.091423 4 C 6.004507 -0.004507 6.094802 -0.094802 5 C 6.004507 -0.004507 6.094802 -0.094802 6 H 0.939114 0.060886 0.908836 0.091164 7 H 0.939114 0.060886 0.908836 0.091164 8 H 0.991162 0.008838 0.926968 0.073032 9 H 0.991162 0.008838 0.926968 0.073032 10 H 0.993501 0.006499 0.921253 0.078747 11 H 0.993501 0.006499 0.921253 0.078747 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 2.98 2.90 0.10 0.00 0.00 0.00 0.00 5.98 2 C 3.15 2.84 0.09 0.00 0.00 0.00 0.00 6.08 3 C 3.15 2.84 0.09 0.00 0.00 0.00 0.00 6.08 4 C 3.12 2.79 0.09 0.00 0.00 0.00 0.00 6.00 5 C 3.12 2.79 0.09 0.00 0.00 0.00 0.00 6.00 6 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 8 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 11 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 ------------------------------- 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 1.501 1.003 1 3 1.501 1.003 1 6 1.095 0.884 1 7 1.095 0.884 2 3 2.352 0.050 2 4 1.348 1.681 2 8 1.078 0.932 3 5 1.348 1.681 3 9 1.078 0.932 4 5 1.466 1.049 4 10 1.079 0.933 5 11 1.079 0.933 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.063 3.749 0.314 2 C 4.065 3.683 0.382 3 C 4.065 3.683 0.382 4 C 4.034 3.668 0.366 5 C 4.034 3.668 0.366 6 H 0.982 0.913 0.069 7 H 0.982 0.913 0.069 8 H 1.009 0.943 0.066 9 H 1.009 0.943 0.066 10 H 1.000 0.934 0.066 11 H 1.000 0.934 0.066 --------------------- 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 -0.374452 0.374452 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 178.7 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 179.9 SECONDS, CPU UTILIZATION IS 99.36% 39728591 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:34:33 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 168.697 + 10.50 = 178.747 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-6.local were: -rw-rw-r-- 1 scemama scemama 607894 Jul 26 16:34 /state/partition1/1174833/cyclopentadiene.dat -rw-rw-r-- 1 scemama scemama 1101 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F05 -rw-rw-r-- 1 scemama scemama 118810560 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F08 -rw-rw-r-- 1 scemama scemama 32259352 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F09 -rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:34 /state/partition1/1174833/cyclopentadiene.F10 -rw-rw-r-- 1 scemama scemama 5051904 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F70 -rw-rw-r-- 1 scemama scemama 90993760 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F71 -rw-rw-r-- 1 scemama scemama 1023339008 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F72 -rw-rw-r-- 1 scemama scemama 59696 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F73 -rw-rw-r-- 1 scemama scemama 127271872 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F74 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F75 -rw-rw-r-- 1 scemama scemama 7206160 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F76 -rw-rw-r-- 1 scemama scemama 286711360 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F77 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F80 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F81 -rw-rw-r-- 1 scemama scemama 9090848 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F82 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F83 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F84 -rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F85 -rw-rw-r-- 1 scemama scemama 361697408 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F86 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F87 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F88 -rw-rw-r-- 1 scemama scemama 9099376 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F89 -rw-rw-r-- 1 scemama scemama 860672 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F90 -rw-rw-r-- 1 scemama scemama 2797184 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F91 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F92 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F93 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F94 -rw-rw-r-- 1 scemama scemama 42640 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F95 -rw-rw-r-- 1 scemama scemama 45454240 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F96 -rw-rw-r-- 1 scemama scemama 18198752 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F97 -rw-rw-r-- 1 scemama scemama 42640 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F98 -rw-rw-r-- 1 scemama scemama 45454240 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F99