----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-9.local under operating system Linux at Mon Jul 26 15:55:27 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-9 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/partition1/1174820 GAMESS supplementary output files will be written to /state/partition1/1174820 Copying input file benzene.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 benzene ****************************************************** * 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 15:55:27 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-CC(Q) 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>benzene INPUT CARD>C1 0 INPUT CARD>C 6.0 0.00000000 1.39250319 0.00000000 INPUT CARD>C 6.0 -1.20594314 0.69625160 0.00000000 INPUT CARD>C 6.0 -1.20594314 -0.69625160 0.00000000 INPUT CARD>C 6.0 0.00000000 -1.39250319 0.00000000 INPUT CARD>C 6.0 1.20594314 -0.69625160 0.00000000 INPUT CARD>C 6.0 1.20594314 0.69625160 0.00000000 INPUT CARD>H 1.0 -2.14171677 1.23652075 0.00000000 INPUT CARD>H 1.0 -2.14171677 -1.23652075 0.00000000 INPUT CARD>H 1.0 0.00000000 -2.47304151 0.00000000 INPUT CARD>H 1.0 2.14171677 -1.23652075 0.00000000 INPUT CARD>H 1.0 2.14171677 1.23652075 0.00000000 INPUT CARD>H 1.0 0.00000000 2.47304151 0.00000000 INPUT CARD> $END INPUT CARD> 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 --------- benzene THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 2.6314494661 0.0000000000 C 6.0 -2.2789020914 1.3157247425 0.0000000000 C 6.0 -2.2789020914 -1.3157247425 0.0000000000 C 6.0 0.0000000000 -2.6314494661 0.0000000000 C 6.0 2.2789020914 -1.3157247425 0.0000000000 C 6.0 2.2789020914 1.3157247425 0.0000000000 H 1.0 -4.0472578386 2.3366853956 0.0000000000 H 1.0 -4.0472578386 -2.3366853956 0.0000000000 H 1.0 0.0000000000 -4.6733708102 0.0000000000 H 1.0 4.0472578386 -2.3366853956 0.0000000000 H 1.0 4.0472578386 2.3366853956 0.0000000000 H 1.0 0.0000000000 4.6733708102 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.3925032 * 2.4118863 * 2.7850064 * 2.4118863 * 2 C 1.3925032 * 0.0000000 1.3925032 * 2.4118863 * 2.7850064 * 3 C 2.4118863 * 1.3925032 * 0.0000000 1.3925032 * 2.4118863 * 4 C 2.7850064 * 2.4118863 * 1.3925032 * 0.0000000 1.3925032 * 5 C 2.4118863 * 2.7850064 * 2.4118863 * 1.3925032 * 0.0000000 6 C 1.3925032 * 2.4118863 * 2.7850064 * 2.4118863 * 1.3925032 * 7 H 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759 3.8655447 8 H 3.3909759 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759 9 H 3.8655447 3.3909759 2.1473894 * 1.0805383 * 2.1473894 * 10 H 3.3909759 3.8655447 3.3909759 2.1473894 * 1.0805383 * 11 H 2.1473894 * 3.3909759 3.8655447 3.3909759 2.1473894 * 12 H 1.0805383 * 2.1473894 * 3.3909759 3.8655447 3.3909759 6 C 7 H 8 H 9 H 10 H 1 C 1.3925032 * 2.1473894 * 3.3909759 3.8655447 3.3909759 2 C 2.4118863 * 1.0805383 * 2.1473894 * 3.3909759 3.8655447 3 C 2.7850064 * 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759 4 C 2.4118863 * 3.3909759 2.1473894 * 1.0805383 * 2.1473894 * 5 C 1.3925032 * 3.8655447 3.3909759 2.1473894 * 1.0805383 * 6 C 0.0000000 3.3909759 3.8655447 3.3909759 2.1473894 * 7 H 3.3909759 0.0000000 2.4730415 * 4.2834335 4.9460830 8 H 3.8655447 2.4730415 * 0.0000000 2.4730415 * 4.2834335 9 H 3.3909759 4.2834335 2.4730415 * 0.0000000 2.4730415 * 10 H 2.1473894 * 4.9460830 4.2834335 2.4730415 * 0.0000000 11 H 1.0805383 * 4.2834335 4.9460830 4.2834335 2.4730415 * 12 H 2.1473894 * 2.4730415 * 4.2834335 4.9460830 4.2834335 11 H 12 H 1 C 2.1473894 * 1.0805383 * 2 C 3.3909759 2.1473894 * 3 C 3.8655447 3.3909759 4 C 3.3909759 3.8655447 5 C 2.1473894 * 3.3909759 6 C 1.0805383 * 2.1473894 * 7 H 4.2834335 2.4730415 * 8 H 4.9460830 4.2834335 9 H 4.2834335 4.9460830 10 H 2.4730415 * 4.2834335 11 H 0.0000000 2.4730415 * 12 H 2.4730415 * 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 C 31 S 111 6665.0000000 0.000691583963 31 S 112 1000.0000000 0.005325796153 31 S 113 228.0000000 0.027060721042 31 S 114 64.7100000 0.101656846141 31 S 115 21.0600000 0.274574823617 31 S 116 7.4950000 0.448294318924 31 S 117 2.7970000 0.284902610715 31 S 118 0.5215000 0.015194859206 32 S 119 6665.0000000 -0.000293269653 32 S 120 1000.0000000 -0.002318035474 32 S 121 228.0000000 -0.011499786039 32 S 122 64.7100000 -0.046826727010 32 S 123 21.0600000 -0.128466168750 32 S 124 7.4950000 -0.301266272463 32 S 125 2.7970000 -0.255630702330 32 S 126 0.5215000 1.093793361012 33 S 127 0.1596000 1.000000000000 34 P 128 9.4390000 0.056979251590 34 P 129 2.0020000 0.313207211501 34 P 130 0.5456000 0.760376741738 35 P 131 0.1517000 1.000000000000 36 D 132 0.5500000 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 H 52 S 158 13.0100000 0.033498726390 52 S 159 1.9620000 0.234800801174 52 S 160 0.4446000 0.813682957883 53 S 161 0.1220000 1.000000000000 54 P 162 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 54 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 120 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 = 12 THE NUCLEAR REPULSION ENERGY IS 203.8798333247 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) 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= 1 120 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 ------------------------------------------ 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 114 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 114 ..... 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 = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% ------------- 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 118512 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 120 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 114 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 50.00% ---------------------- 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 91881 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 7260 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 =14880 II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8584 II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3188 II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3991 II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12458 II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11546 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7885 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6406 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6983 II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =11854 II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3700 II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14164 II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 20 II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 5669 II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14989 II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 201 II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 98 II,JST,KST,LST = 31 1 1 1 NREC = 137 INTLOC = 4248 II,JST,KST,LST = 32 1 1 1 NREC = 145 INTLOC = 2335 II,JST,KST,LST = 33 1 1 1 NREC = 153 INTLOC = 7908 II,JST,KST,LST = 34 1 1 1 NREC = 162 INTLOC = 4067 II,JST,KST,LST = 35 1 1 1 NREC = 188 INTLOC = 5980 II,JST,KST,LST = 36 1 1 1 NREC = 217 INTLOC = 6783 II,JST,KST,LST = 37 1 1 1 NREC = 284 INTLOC =10622 II,JST,KST,LST = 38 1 1 1 NREC = 298 INTLOC = 3337 II,JST,KST,LST = 39 1 1 1 NREC = 312 INTLOC = 9687 II,JST,KST,LST = 40 1 1 1 NREC = 352 INTLOC = 522 II,JST,KST,LST = 41 1 1 1 NREC = 367 INTLOC =11976 II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC =10527 II,JST,KST,LST = 43 1 1 1 NREC = 430 INTLOC = 5065 II,JST,KST,LST = 44 1 1 1 NREC = 447 INTLOC =12543 II,JST,KST,LST = 45 1 1 1 NREC = 467 INTLOC = 2600 II,JST,KST,LST = 46 1 1 1 NREC = 515 INTLOC =10797 II,JST,KST,LST = 47 1 1 1 NREC = 535 INTLOC = 3985 II,JST,KST,LST = 48 1 1 1 NREC = 557 INTLOC =11382 II,JST,KST,LST = 49 1 1 1 NREC = 612 INTLOC =11048 II,JST,KST,LST = 50 1 1 1 NREC = 634 INTLOC = 7431 II,JST,KST,LST = 51 1 1 1 NREC = 660 INTLOC = 1921 II,JST,KST,LST = 52 1 1 1 NREC = 720 INTLOC = 1682 II,JST,KST,LST = 53 1 1 1 NREC = 744 INTLOC = 7877 II,JST,KST,LST = 54 1 1 1 NREC = 773 INTLOC = 3134 SCHWARZ INEQUALITY TEST SKIPPED 60516 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 12571452 839 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 3.34 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 98.54% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 203.8798333247 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 1953 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 140292 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -230.2071863644 -230.2071863644 0.178450840 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -230.6890921557 -0.4819057913 0.053548684 0.059215544 0.000000000 0.000000000 3 2 0 -230.7175946207 -0.0285024649 0.012697033 0.020006284 0.000000000 0.000000000 4 3 0 -230.7221414546 -0.0045468339 0.002970304 0.002857716 0.000000000 0.000000000 5 4 0 -230.7222425925 -0.0001011379 0.000732290 0.000352123 0.000000000 0.000000000 6 5 0 -230.7222449039 -0.0000023114 0.000134177 0.000075893 0.000000000 0.000000000 7 6 0 -230.7222449797 -0.0000000758 0.000013504 0.000007103 0.000000000 0.000000000 8 7 0 -230.7222449810 -0.0000000013 0.000001862 0.000001029 0.000000000 0.000000000 9 8 0 -230.7222449811 -0.0000000000 0.000000305 0.000000157 0.000000000 0.000000000 10 9 0 -230.7222449811 -0.0000000000 0.000000057 0.000000023 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= 1.7 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -230.7222449811 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2379 -11.2373 -11.2373 -11.2361 -11.2361 A A A A A 1 C 1 S 0.408811 0.543127 -0.199092 -0.491898 -0.304976 2 C 1 S 0.001453 0.002335 -0.000856 -0.002337 -0.001449 3 C 1 S -0.001867 -0.004376 0.001604 0.005592 0.003467 4 C 1 X 0.000000 -0.000015 -0.000042 -0.000036 0.000058 5 C 1 Y 0.000089 0.000051 -0.000019 -0.000041 -0.000025 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000525 0.001432 0.000374 -0.000603 8 C 1 Y -0.000238 0.000348 -0.000128 -0.001302 -0.000807 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX -0.000043 -0.000020 0.000007 -0.000177 -0.000110 11 C 1 YY 0.000107 0.000092 -0.000034 -0.000264 -0.000163 12 C 1 ZZ -0.000064 -0.000072 0.000026 0.000441 0.000273 13 C 1 XY 0.000000 0.000002 0.000006 0.000073 -0.000118 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.408811 0.099145 -0.569908 -0.018168 0.578484 17 C 2 S 0.001453 0.000426 -0.002450 -0.000086 0.002748 18 C 2 S -0.001867 -0.000799 0.004592 0.000207 -0.006577 19 C 2 X -0.000077 -0.000030 0.000043 0.000035 -0.000041 20 C 2 Y 0.000045 -0.000034 -0.000034 0.000058 0.000026 21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 2 X 0.000206 0.000696 0.000447 -0.000313 -0.001337 23 C 2 Y -0.000119 0.001333 0.000044 -0.000638 0.000746 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 2 XX 0.000070 0.000007 -0.000068 0.000095 0.000288 26 C 2 YY -0.000006 0.000006 -0.000008 -0.000111 0.000230 27 C 2 ZZ -0.000064 -0.000013 0.000076 0.000016 -0.000518 28 C 2 XY -0.000075 -0.000013 0.000059 0.000071 -0.000049 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 3 S 0.408811 -0.443982 -0.370816 0.510066 -0.273508 32 C 3 S 0.001453 -0.001909 -0.001594 0.002423 -0.001299 33 C 3 S -0.001867 0.003577 0.002988 -0.005799 0.003110 34 C 3 X -0.000077 0.000051 0.000013 -0.000021 0.000050 35 C 3 Y -0.000045 -0.000004 0.000047 -0.000049 -0.000040 36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 3 X 0.000206 -0.000242 0.000791 -0.001337 0.000314 38 C 3 Y 0.000119 0.000989 -0.000895 -0.000384 0.000904 39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 3 XX 0.000070 -0.000049 -0.000047 0.000300 -0.000043 41 C 3 YY -0.000006 -0.000010 -0.000002 0.000157 -0.000202 42 C 3 ZZ -0.000064 0.000059 0.000049 -0.000457 0.000245 43 C 3 XY 0.000075 -0.000048 -0.000036 0.000012 -0.000085 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 46 C 4 S 0.408811 -0.543127 0.199092 -0.491898 -0.304976 47 C 4 S 0.001453 -0.002335 0.000856 -0.002337 -0.001449 48 C 4 S -0.001867 0.004376 -0.001604 0.005592 0.003467 49 C 4 X 0.000000 -0.000015 -0.000042 0.000036 -0.000058 50 C 4 Y -0.000089 0.000051 -0.000019 0.000041 0.000025 51 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 4 X -0.000000 0.000525 0.001432 -0.000374 0.000603 53 C 4 Y 0.000238 0.000348 -0.000128 0.001302 0.000807 54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 4 XX -0.000043 0.000020 -0.000007 -0.000177 -0.000110 56 C 4 YY 0.000107 -0.000092 0.000034 -0.000264 -0.000163 57 C 4 ZZ -0.000064 0.000072 -0.000026 0.000441 0.000273 58 C 4 XY 0.000000 -0.000002 -0.000006 0.000073 -0.000118 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 C 5 S 0.408811 -0.099145 0.569908 -0.018168 0.578484 62 C 5 S 0.001453 -0.000426 0.002450 -0.000086 0.002748 63 C 5 S -0.001867 0.000799 -0.004592 0.000207 -0.006577 64 C 5 X 0.000077 -0.000030 0.000043 -0.000035 0.000041 65 C 5 Y -0.000045 -0.000034 -0.000034 -0.000058 -0.000026 66 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 5 X -0.000206 0.000696 0.000447 0.000313 0.001337 68 C 5 Y 0.000119 0.001333 0.000044 0.000638 -0.000746 69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 5 XX 0.000070 -0.000007 0.000068 0.000095 0.000288 71 C 5 YY -0.000006 -0.000006 0.000008 -0.000111 0.000230 72 C 5 ZZ -0.000064 0.000013 -0.000076 0.000016 -0.000518 73 C 5 XY -0.000075 0.000013 -0.000059 0.000071 -0.000049 74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 76 C 6 S 0.408811 0.443982 0.370816 0.510066 -0.273508 77 C 6 S 0.001453 0.001909 0.001594 0.002423 -0.001299 78 C 6 S -0.001867 -0.003577 -0.002988 -0.005799 0.003110 79 C 6 X 0.000077 0.000051 0.000013 0.000021 -0.000050 80 C 6 Y 0.000045 -0.000004 0.000047 0.000049 0.000040 81 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 82 C 6 X -0.000206 -0.000242 0.000791 0.001337 -0.000314 83 C 6 Y -0.000119 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33 C 3 S 0.007747 0.099387 0.084139 0.121165 -0.140239 34 C 3 X 0.000009 0.056220 0.063426 -0.010940 -0.008172 35 C 3 Y 0.000005 0.032459 -0.074040 0.070527 0.117244 36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 3 X 0.002345 0.010457 0.028827 0.003204 -0.020673 38 C 3 Y 0.001354 0.006038 -0.024805 0.030632 0.023934 39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 3 XX -0.000331 0.002073 0.012119 -0.007615 -0.006599 41 C 3 YY -0.000237 0.006953 -0.006455 0.015770 0.003288 42 C 3 ZZ 0.000568 -0.009026 -0.005663 -0.008156 0.003311 43 C 3 XY -0.000094 -0.004880 -0.012742 -0.001639 0.005750 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 46 C 4 S 0.409420 -0.011945 -0.017993 0.001504 0.000153 47 C 4 S 0.002161 0.179838 0.246439 -0.020593 -0.002874 48 C 4 S -0.007747 0.099387 0.147002 -0.012284 -0.002350 49 C 4 X 0.000000 -0.000000 -0.009716 -0.116268 0.206108 50 C 4 Y -0.000011 0.064917 0.031289 -0.002615 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S 0.000000 0.139751 0.242431 0.011461 108 H 10 X 0.252536 -0.247921 -0.655590 0.535874 109 H 10 Y 0.437405 0.368474 0.248609 -0.309387 110 H 10 Z 0.000000 0.000000 0.000000 0.000000 111 H 11 S 0.000000 0.585873 -1.013190 1.041593 112 H 11 S -0.000000 0.140076 -0.242243 -0.011461 113 H 11 X -0.252536 -0.248801 0.655256 -0.535874 114 H 11 Y 0.437405 -0.368807 0.248114 -0.309387 115 H 11 Z 0.000000 0.000000 0.000000 0.000000 116 H 12 S 0.000000 -1.170385 -0.000786 -1.041592 117 H 12 S 0.000000 -0.279827 -0.000188 0.011461 118 H 12 X -0.505072 0.000151 -0.225249 -0.000000 119 H 12 Y -0.000000 0.798814 0.000536 0.618774 120 H 12 Z 0.000000 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.90 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 96.17% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00430 1.86686 2 C 1 S 0.66229 0.47734 3 C 1 S 0.43192 0.26752 4 C 1 X 0.75699 0.66410 5 C 1 Y 0.72294 0.63829 6 C 1 Z 0.52789 0.47358 7 C 1 X 0.19284 0.29438 8 C 1 Y 0.19624 0.35561 9 C 1 Z 0.44556 0.46436 10 C 1 XX 0.00423 0.19591 11 C 1 YY 0.03222 0.19060 12 C 1 ZZ 0.02396 0.08468 13 C 1 XY 0.01527 0.05673 14 C 1 XZ 0.00551 0.03534 15 C 1 YZ 0.00000 0.00897 16 C 2 S 2.00430 1.86792 17 C 2 S 0.66229 0.47842 18 C 2 S 0.43192 0.26798 19 C 2 X 0.73145 0.64226 20 C 2 Y 0.74848 0.66231 21 C 2 Z 0.52789 0.47358 22 C 2 X 0.19539 0.33934 23 C 2 Y 0.19369 0.30916 24 C 2 Z 0.44556 0.46436 25 C 2 XX 0.00423 0.18384 26 C 2 YY 0.02603 0.18895 27 C 2 ZZ 0.03015 0.08492 28 C 2 XY 0.00795 0.07731 29 C 2 XZ 0.01283 0.01556 30 C 2 YZ 0.00000 0.02875 31 C 3 S 2.00430 1.86792 32 C 3 S 0.66229 0.47842 33 C 3 S 0.43192 0.26798 34 C 3 X 0.73145 0.64226 35 C 3 Y 0.74848 0.66231 36 C 3 Z 0.52789 0.47358 37 C 3 X 0.19539 0.33934 38 C 3 Y 0.19369 0.30916 39 C 3 Z 0.44556 0.46436 40 C 3 XX 0.00423 0.18384 41 C 3 YY 0.02603 0.18895 42 C 3 ZZ 0.03015 0.08492 43 C 3 XY 0.00795 0.07731 44 C 3 XZ 0.01283 0.01556 45 C 3 YZ 0.00000 0.02875 46 C 4 S 2.00430 1.86686 47 C 4 S 0.66229 0.47734 48 C 4 S 0.43192 0.26752 49 C 4 X 0.75699 0.66410 50 C 4 Y 0.72294 0.63829 51 C 4 Z 0.52789 0.47358 52 C 4 X 0.19284 0.29438 53 C 4 Y 0.19624 0.35561 54 C 4 Z 0.44556 0.46436 55 C 4 XX 0.00423 0.19591 56 C 4 YY 0.03222 0.19060 57 C 4 ZZ 0.02396 0.08468 58 C 4 XY 0.01527 0.05673 59 C 4 XZ 0.00551 0.03534 60 C 4 YZ 0.00000 0.00897 61 C 5 S 2.00430 1.86792 62 C 5 S 0.66229 0.47842 63 C 5 S 0.43192 0.26798 64 C 5 X 0.73145 0.64226 65 C 5 Y 0.74848 0.66231 66 C 5 Z 0.52789 0.47358 67 C 5 X 0.19539 0.33934 68 C 5 Y 0.19369 0.30916 69 C 5 Z 0.44556 0.46436 70 C 5 XX 0.00423 0.18384 71 C 5 YY 0.02603 0.18895 72 C 5 ZZ 0.03015 0.08492 73 C 5 XY 0.00795 0.07731 74 C 5 XZ 0.01283 0.01556 75 C 5 YZ 0.00000 0.02875 76 C 6 S 2.00430 1.86792 77 C 6 S 0.66229 0.47842 78 C 6 S 0.43192 0.26798 79 C 6 X 0.73145 0.64226 80 C 6 Y 0.74848 0.66231 81 C 6 Z 0.52789 0.47358 82 C 6 X 0.19539 0.33934 83 C 6 Y 0.19369 0.30916 84 C 6 Z 0.44556 0.46436 85 C 6 XX 0.00423 0.18384 86 C 6 YY 0.02603 0.18895 87 C 6 ZZ 0.03015 0.08492 88 C 6 XY 0.00795 0.07731 89 C 6 XZ 0.01283 0.01556 90 C 6 YZ 0.00000 0.02875 91 H 7 S 0.76347 0.59969 92 H 7 S 0.18254 0.24420 93 H 7 X 0.01763 0.03386 94 H 7 Y 0.00844 0.02087 95 H 7 Z 0.00576 0.01775 96 H 8 S 0.76347 0.59969 97 H 8 S 0.18254 0.24420 98 H 8 X 0.01763 0.03386 99 H 8 Y 0.00844 0.02087 100 H 8 Z 0.00576 0.01775 101 H 9 S 0.76347 0.60554 102 H 9 S 0.18254 0.24467 103 H 9 X 0.00385 0.01492 104 H 9 Y 0.02223 0.04078 105 H 9 Z 0.00576 0.01775 106 H 10 S 0.76347 0.59969 107 H 10 S 0.18254 0.24420 108 H 10 X 0.01763 0.03386 109 H 10 Y 0.00844 0.02087 110 H 10 Z 0.00576 0.01775 111 H 11 S 0.76347 0.59969 112 H 11 S 0.18254 0.24420 113 H 11 X 0.01763 0.03386 114 H 11 Y 0.00844 0.02087 115 H 11 Z 0.00576 0.01775 116 H 12 S 0.76347 0.60554 117 H 12 S 0.18254 0.24467 118 H 12 X 0.00385 0.01492 119 H 12 Y 0.02223 0.04078 120 H 12 Z 0.00576 0.01775 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.6866582 2 0.5573714 4.6866582 3 -0.0518010 0.5573714 4.6866582 4 -0.0374340 -0.0518010 0.5573714 4.6866582 5 -0.0518010 -0.0374340 -0.0518010 0.5573714 4.6866582 6 0.5573714 -0.0518010 -0.0374340 -0.0518010 0.5573714 7 -0.0359499 0.4219617 -0.0359499 0.0060834 -0.0004303 8 0.0060835 -0.0359499 0.4219617 -0.0359499 0.0060835 9 -0.0004303 0.0060835 -0.0359499 0.4219617 -0.0359499 10 0.0060834 -0.0004303 0.0060835 -0.0359499 0.4219617 11 -0.0359499 0.0060835 -0.0004303 0.0060835 -0.0359499 12 0.4219617 -0.0359499 0.0060835 -0.0004303 0.0060835 6 7 8 9 10 6 4.6866582 7 0.0060835 0.6343552 8 -0.0004303 -0.0090019 0.6343552 9 0.0060835 -0.0001767 -0.0090019 0.6343552 10 -0.0359499 0.0000400 -0.0001767 -0.0090019 0.6343552 11 0.4219617 -0.0001767 0.0000400 -0.0001767 -0.0090019 12 -0.0359499 -0.0090019 -0.0001767 0.0000400 -0.0001767 11 12 11 0.6343552 12 -0.0090019 0.6343552 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.022163 -0.022163 6.074270 -0.074270 2 C 6.022163 -0.022163 6.084661 -0.084661 3 C 6.022163 -0.022163 6.084661 -0.084661 4 C 6.022163 -0.022163 6.074270 -0.074270 5 C 6.022163 -0.022163 6.084661 -0.084661 6 C 6.022163 -0.022163 6.084661 -0.084661 7 H 0.977837 0.022163 0.916376 0.083624 8 H 0.977837 0.022163 0.916376 0.083624 9 H 0.977837 0.022163 0.923655 0.076345 10 H 0.977837 0.022163 0.916376 0.083624 11 H 0.977837 0.022163 0.916376 0.083624 12 H 0.977837 0.022163 0.923655 0.076345 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 2 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 3 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 4 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 5 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 6 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 7 H 0.95 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 0.95 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 12 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 1.393 1.461 1 4 2.785 0.085 1 6 1.393 1.461 1 12 1.081 0.977 2 3 1.393 1.461 2 5 2.785 0.085 2 7 1.081 0.977 3 4 1.393 1.461 3 6 2.785 0.085 3 8 1.081 0.977 4 5 1.393 1.461 4 9 1.081 0.977 5 6 1.393 1.461 5 10 1.081 0.977 6 11 1.081 0.977 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.986 3.986 -0.000 2 C 3.986 3.986 0.000 3 C 3.986 3.986 -0.000 4 C 3.986 3.986 -0.000 5 C 3.986 3.986 0.000 6 C 3.986 3.986 -0.000 7 H 0.981 0.981 0.000 8 H 0.981 0.981 -0.000 9 H 0.981 0.981 -0.000 10 H 0.981 0.981 0.000 11 H 0.981 0.981 -0.000 12 H 0.981 0.981 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 -0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 95.32% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CC(Q) TOTAL NUMBER OF MOS = 114 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 = 114 TOTAL NUMBER OF MOLECULAR ORBITALS = 114 TOTAL NUMBER OF ATOMIC ORBITALS = 120 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 = -294.6611328257 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 40000000 # OF WORDS NEEDED = 94221842 PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 1003442 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 94221842 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 871200 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) THIS RUN USES= 31495442 WORDS, DISTRIBUTING 3 PASSES EACH CONTAINING 36 ORBITALS OVER 1 PROCESSORS. CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 2.83 SECONDS. PASS # 2 TOOK 3.68 SECONDS. PASS # 3 TOOK 3.82 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4177297 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 10.53 TOTAL CPU TIME = 15.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.2 SECONDS, CPU UTILIZATION IS 97.96% ----------------------- 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 CCSD[T] CCSD(T) R-CCSD[T] R-CCSD(T) CR-CCSD[T] CR-CCSD(T) THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) 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 39443493 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 12899712 WORDS. 4177297 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 1900 [IJ|KL] TYPE, 40861 [AJ|KL] TYPE, 128129 [AB|IJ] TYPE, 235040 [IA|BJ] TYPE, 1468554 [AB|CI] TYPE, 2302813 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 2.45 TOTAL CPU TIME = 18.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 98.23% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 21031371 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.7942213866 CONV.: 1.3744E-02 ITER: 2 CCSD CORR. ENERGY: -0.8121737297 CONV.: -9.1477E-03 ITER: 3 CCSD CORR. ENERGY: -0.8142282229 CONV.: -2.6293E-03 ITER: 4 CCSD CORR. ENERGY: -0.8162367003 CONV.: 1.8573E-02 ITER: 5 CCSD CORR. ENERGY: -0.8163241970 CONV.: 1.8268E-02 ITER: 6 CCSD CORR. ENERGY: -0.8179137319 CONV.: 1.3075E-02 ITER: 7 CCSD CORR. ENERGY: -0.8215864644 CONV.: 6.4706E-04 ITER: 8 CCSD CORR. ENERGY: -0.8218266718 CONV.: 1.0433E-04 ITER: 9 CCSD CORR. ENERGY: -0.8217870574 CONV.: -1.4609E-05 ITER: 10 CCSD CORR. ENERGY: -0.8217885883 CONV.: -7.3651E-06 ITER: 11 CCSD CORR. ENERGY: -0.8217880275 CONV.: -1.9079E-06 ITER: 12 CCSD CORR. ENERGY: -0.8217885434 CONV.: -7.2058E-07 ITER: 13 CCSD CORR. ENERGY: -0.8217886923 CONV.: -1.4701E-07 ITER: 14 CCSD CORR. ENERGY: -0.8217887427 CONV.: -4.1904E-08 ITER: 15 CCSD CORR. ENERGY: -0.8217887538 CONV.: -4.1904E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.7823320521 CCSD CORRELATION ENERGY: -0.8217887538 T1 DIAGNOSTIC = 0.00980750 NORM OF THE T1 VECTOR= 0.05371787 NORM OF THE T2 VECTOR= 0.52039455 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS 0.023684 FOR I= 21 -> A= 41 T1 AMPLITUDE IS -0.023684 FOR I= 20 -> A= 40 T1 AMPLITUDE IS -0.017158 FOR I= 17 -> A= 38 T1 AMPLITUDE IS 0.009219 FOR I= 14 -> A= 35 T1 AMPLITUDE IS 0.009036 FOR I= 12 -> A= 36 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.088372 FOR I,J= 21 21 -> A,B= 22 22 T2 AMPLITUDE IS -0.088372 FOR I,J= 20 20 -> A,B= 23 23 T2 AMPLITUDE IS 0.052501 FOR I,J= 20 21 -> A,B= 22 23 T2 AMPLITUDE IS -0.039070 FOR I,J= 17 21 -> A,B= 22 30 T2 AMPLITUDE IS 0.039070 FOR I,J= 20 17 -> A,B= 30 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 = 81.21 TOTAL CPU TIME = 99.5 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 100.2 SECONDS, CPU UTILIZATION IS 99.30% MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 17882784 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 14817132 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 26882487 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 15131007 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 15444882 WORDS. MEMORY USAGE BY WDEX: 14817132 NEEDED, 39999892 AVAILABLE MEMORY USAGE BY INTQUAT2: 18709182 NEEDED, 39999892 AVAILABLE MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 17881389 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 15129612 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 15443487 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 17881389 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 4697802 WORDS. MEMORY USAGE BY RANK1: 6642432 NEEDED, 39999892 AVAILABLE MEMORY USAGE BY T2HPT2: 17514225 NEEDED, 39999892 AVAILABLE MEMORY USAGE BY T2PPT2: 15568200 NEEDED, 39999892 AVAILABLE MEMORY USAGE BY T2HHT3: 9840750 NEEDED, 39999892 AVAILABLE MEMORY USAGE BY T2WWT3: 19709182 NEEDED, 39999892 AVAILABLE MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.29190375 WORDS SUMMARY OF RESULTS REFERENCE ENERGY: -230.7222449811 MBPT(2) ENERGY: -231.5045770331 CORR.E= -0.7823320521 CCSD ENERGY: -231.5440337349 CORR.E= -0.8217887538 CCSD[T] ENERGY: -231.5804698197 CORR.E= -0.8582248386 CCSD(T) ENERGY: -231.5797739196 CORR.E= -0.8575289386 R-CCSD[T] ENERGY: -231.5711846669 CORR.E= -0.8489396858 R-CCSD(T) ENERGY: -231.5706457581 CORR.E= -0.8484007771 CR-CCSD[T] ENERGY: -231.5684663994 CORR.E= -0.8462214183 CR-CCSD(T) ENERGY: -231.5679510449 CORR.E= -0.8457060638 R-CCSD[T] DENOMINATOR 1.3419828379 R-CCSD(T) DENOMINATOR 1.3430089273 CCSD(TQ),B ENERGY: -231.5800226873 CORR.E= -0.8577777063 R1-CCSD(TQ),A ENERGY: -231.5698779665 CORR.E= -0.8476329854 R1-CCSD(TQ),B ENERGY: -231.5698721480 CORR.E= -0.8476271670 R2-CCSD(TQ),A ENERGY: -231.5702396056 CORR.E= -0.8479946246 R2-CCSD(TQ),B ENERGY: -231.5700968675 CORR.E= -0.8478518864 CR-CCSD(TQ),A ENERGY: -231.5702513530 CORR.E= -0.8480063720 CR-CCSD(TQ),B ENERGY: -231.5701400000 CORR.E= -0.8478950189 CCSD(TQ),A DENOMINATOR 1.3890085061 CCSD(TQ),B DENOMINATOR 1.3928468528 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -231.5701400000 ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... STEP CPU TIME = 2390.38 TOTAL CPU TIME = 2489.9 ( 41.5 MIN) TOTAL WALL CLOCK TIME= 2507.1 SECONDS, CPU UTILIZATION IS 99.31% 39443601 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:37:14 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 2388.895 + 100.989 = 2489.885 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-9.local were: -rw-rw-r-- 1 scemama scemama 223801 Jul 26 15:55 /state/partition1/1174820/benzene.dat -rw-rw-r-- 1 scemama scemama 1176 Jul 26 15:55 /state/partition1/1174820/benzene.F05 -rw-rw-r-- 1 scemama scemama 151033424 Jul 26 15:55 /state/partition1/1174820/benzene.F08 -rw-rw-r-- 1 scemama scemama 50271560 Jul 26 15:55 /state/partition1/1174820/benzene.F09 -rw-rw-r-- 1 scemama scemama 2388560 Jul 26 16:37 /state/partition1/1174820/benzene.F10 -rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:20 /state/partition1/1174820/benzene.F41 -rw-rw-r-- 1 scemama scemama 69192 Jul 26 16:20 /state/partition1/1174820/benzene.F42 -rw-rw-r-- 1 scemama scemama 7005690000 Jul 26 16:36 /state/partition1/1174820/benzene.F43 -rw-rw-r-- 1 scemama scemama 307524000 Jul 26 16:20 /state/partition1/1174820/benzene.F61 -rw-rw-r-- 1 scemama scemama 8549376 Jul 26 15:57 /state/partition1/1174820/benzene.F70 -rw-rw-r-- 1 scemama scemama 155793600 Jul 26 15:57 /state/partition1/1174820/benzene.F71 -rw-rw-r-- 1 scemama scemama 1698801984 Jul 26 15:55 /state/partition1/1174820/benzene.F72 -rw-rw-r-- 1 scemama scemama 44640 Jul 26 15:58 /state/partition1/1174820/benzene.F73 -rw-rw-r-- 1 scemama scemama 108977400 Jul 26 15:58 /state/partition1/1174820/benzene.F74 -rw-rw-r-- 1 scemama scemama 8558358480 Jul 26 15:59 /state/partition1/1174820/benzene.F75 -rw-rw-r-- 1 scemama scemama 10044000 Jul 26 15:59 /state/partition1/1174820/benzene.F76 -rw-rw-r-- 1 scemama scemama 386091360 Jul 26 15:59 /state/partition1/1174820/benzene.F77 -rw-rw-r-- 1 scemama scemama 124545600 Jul 26 16:20 /state/partition1/1174820/benzene.F79 -rw-rw-r-- 1 scemama scemama 1215000 Jul 26 15:57 /state/partition1/1174820/benzene.F85 -rw-rw-r-- 1 scemama scemama 598441608 Jul 26 16:20 /state/partition1/1174820/benzene.F86