----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-6.local under operating system Linux at Mon Jul 26 16:40:00 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/partition1/1174842 GAMESS supplementary output files will be written to /state/partition1/1174842 Copying input file thiophene.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 thiophene ****************************************************** * 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 16:40:00 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> $DATA INPUT CARD>title INPUT CARD>C1 0 INPUT CARD>C 6.0 0.00000000 1.23479556 -0.05216852 INPUT CARD>S 9 INPUT CARD>1 6.665000E+03 6.920000E-04 INPUT CARD>2 1.000000E+03 5.329000E-03 INPUT CARD>3 2.280000E+02 2.707700E-02 INPUT CARD>4 6.471000E+01 1.017180E-01 INPUT CARD>5 2.106000E+01 2.747400E-01 INPUT CARD>6 7.495000E+00 4.485640E-01 INPUT CARD>7 2.797000E+00 2.850740E-01 INPUT CARD>8 5.215000E-01 1.520400E-02 INPUT CARD>9 1.596000E-01 -3.191000E-03 INPUT CARD>S 9 INPUT CARD>1 6.665000E+03 -1.460000E-04 INPUT CARD>2 1.000000E+03 -1.154000E-03 INPUT CARD>3 2.280000E+02 -5.725000E-03 INPUT CARD>4 6.471000E+01 -2.331200E-02 INPUT CARD>5 2.106000E+01 -6.395500E-02 INPUT CARD>6 7.495000E+00 -1.499810E-01 40000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- title THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 2.3334252593 -0.0985842080 C 6.0 0.0000000000 -2.3334252593 -0.0985842080 C 6.0 0.0000000000 1.3437170835 -2.4829770779 C 6.0 0.0000000000 -1.3437170835 -2.4829770779 S 16.0 0.0000000000 0.0000000000 2.1725067577 H 1.0 0.0000000000 4.2902798510 0.4457729246 H 1.0 0.0000000000 -4.2902798510 0.4457729246 H 1.0 0.0000000000 2.4876003303 -4.1676836129 H 1.0 0.0000000000 -2.4876003303 -4.1676836129 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 S 1 C 0.0000000 2.4695911 * 1.3661438 * 2.3191434 * 1.7230980 * 2 C 2.4695911 * 0.0000000 2.3191434 * 1.3661438 * 1.7230980 * 3 C 1.3661438 * 2.3191434 * 0.0000000 1.4221290 * 2.5641412 * 4 C 2.3191434 * 1.3661438 * 1.4221290 * 0.0000000 2.5641412 * 5 S 1.7230980 * 1.7230980 * 2.5641412 * 2.5641412 * 0.0000000 6 H 1.0748428 * 3.5169310 2.1984630 * 3.3601504 2.4473009 * 7 H 3.5169310 1.0748428 * 3.3601504 2.1984630 * 2.4473009 * 8 H 2.1548199 * 3.3384273 1.0775880 * 2.2147967 * 3.6040883 9 H 3.3384273 2.1548199 * 2.2147967 * 1.0775880 * 3.6040883 6 H 7 H 8 H 9 H 1 C 1.0748428 * 3.5169310 2.1548199 * 3.3384273 2 C 3.5169310 1.0748428 * 3.3384273 2.1548199 * 3 C 2.1984630 * 3.3601504 1.0775880 * 2.2147967 * 4 C 3.3601504 2.1984630 * 2.2147967 * 1.0775880 * 5 S 2.4473009 * 2.4473009 * 3.6040883 3.6040883 6 H 0.0000000 4.5406370 2.6210911 * 4.3387256 7 H 4.5406370 0.0000000 4.3387256 2.6210911 * 8 H 2.6210911 * 4.3387256 0.0000000 2.6327630 * 9 H 4.3387256 2.6210911 * 2.6327630 * 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 0.000692000179 1 S 2 1000.0000000 0.005329001381 1 S 3 228.0000000 0.027077007014 1 S 4 64.7100000 0.101718026351 1 S 5 21.0600000 0.274740071173 1 S 6 7.4950000 0.448564116203 1 S 7 2.7970000 0.285074073850 1 S 8 0.5215000 0.015204003939 1 S 9 0.1596000 -0.003191000827 2 S 10 6665.0000000 -0.000146000064 2 S 11 1000.0000000 -0.001154000508 2 S 12 228.0000000 -0.005725002519 2 S 13 64.7100000 -0.023312010255 2 S 14 21.0600000 -0.063955028135 2 S 15 7.4950000 -0.149981065979 2 S 16 2.7970000 -0.127262055984 2 S 17 0.5215000 0.544529239546 2 S 18 0.1596000 0.580496255368 3 S 19 0.1596000 1.000000000000 4 P 20 9.4390000 0.038109021271 4 P 21 2.0020000 0.209480116922 4 P 22 0.5456000 0.508557283852 4 P 23 0.1517000 0.468842261685 5 P 24 0.1517000 1.000000000000 6 D 25 0.5500000 1.000000000000 C 7 S 26 6665.0000000 0.000692000179 7 S 27 1000.0000000 0.005329001381 7 S 28 228.0000000 0.027077007014 7 S 29 64.7100000 0.101718026351 7 S 30 21.0600000 0.274740071173 7 S 31 7.4950000 0.448564116203 7 S 32 2.7970000 0.285074073850 7 S 33 0.5215000 0.015204003939 7 S 34 0.1596000 -0.003191000827 8 S 35 6665.0000000 -0.000146000064 8 S 36 1000.0000000 -0.001154000508 8 S 37 228.0000000 -0.005725002519 8 S 38 64.7100000 -0.023312010255 8 S 39 21.0600000 -0.063955028135 8 S 40 7.4950000 -0.149981065979 8 S 41 2.7970000 -0.127262055984 8 S 42 0.5215000 0.544529239546 8 S 43 0.1596000 0.580496255368 9 S 44 0.1596000 1.000000000000 10 P 45 9.4390000 0.038109021271 10 P 46 2.0020000 0.209480116922 10 P 47 0.5456000 0.508557283852 10 P 48 0.1517000 0.468842261685 11 P 49 0.1517000 1.000000000000 12 D 50 0.5500000 1.000000000000 C 13 S 51 6665.0000000 0.000692000179 13 S 52 1000.0000000 0.005329001381 13 S 53 228.0000000 0.027077007014 13 S 54 64.7100000 0.101718026351 13 S 55 21.0600000 0.274740071173 13 S 56 7.4950000 0.448564116203 13 S 57 2.7970000 0.285074073850 13 S 58 0.5215000 0.015204003939 13 S 59 0.1596000 -0.003191000827 14 S 60 6665.0000000 -0.000146000064 14 S 61 1000.0000000 -0.001154000508 14 S 62 228.0000000 -0.005725002519 14 S 63 64.7100000 -0.023312010255 14 S 64 21.0600000 -0.063955028135 14 S 65 7.4950000 -0.149981065979 14 S 66 2.7970000 -0.127262055984 14 S 67 0.5215000 0.544529239546 14 S 68 0.1596000 0.580496255368 15 S 69 0.1596000 1.000000000000 16 P 70 9.4390000 0.038109021271 16 P 71 2.0020000 0.209480116922 16 P 72 0.5456000 0.508557283852 16 P 73 0.1517000 0.468842261685 17 P 74 0.1517000 1.000000000000 18 D 75 0.5500000 1.000000000000 C 19 S 76 6665.0000000 0.000692000179 19 S 77 1000.0000000 0.005329001381 19 S 78 228.0000000 0.027077007014 19 S 79 64.7100000 0.101718026351 19 S 80 21.0600000 0.274740071173 19 S 81 7.4950000 0.448564116203 19 S 82 2.7970000 0.285074073850 19 S 83 0.5215000 0.015204003939 19 S 84 0.1596000 -0.003191000827 20 S 85 6665.0000000 -0.000146000064 20 S 86 1000.0000000 -0.001154000508 20 S 87 228.0000000 -0.005725002519 20 S 88 64.7100000 -0.023312010255 20 S 89 21.0600000 -0.063955028135 20 S 90 7.4950000 -0.149981065979 20 S 91 2.7970000 -0.127262055984 20 S 92 0.5215000 0.544529239546 20 S 93 0.1596000 0.580496255368 21 S 94 0.1596000 1.000000000000 22 P 95 9.4390000 0.038109021271 22 P 96 2.0020000 0.209480116922 22 P 97 0.5456000 0.508557283852 22 P 98 0.1517000 0.468842261685 23 P 99 0.1517000 1.000000000000 24 D 100 0.5500000 1.000000000000 S 25 S 101 110800.0000000 0.000247634979 25 S 102 16610.0000000 0.001920259836 25 S 103 3781.0000000 0.009961919151 25 S 104 1071.0000000 0.040297496565 25 S 105 349.8000000 0.128603989037 25 S 106 126.3000000 0.303479974129 25 S 107 49.2600000 0.421431964074 25 S 108 20.1600000 0.230780980326 25 S 109 5.7200000 0.017897098474 25 S 110 2.1820000 -0.002975159746 25 S 111 0.4327000 0.000849521928 25 S 112 0.1570000 -0.000367935969 26 S 113 110800.0000000 -0.000068703894 26 S 114 16610.0000000 -0.000527680954 26 S 115 3781.0000000 -0.002796709757 26 S 116 1071.0000000 -0.011265099021 26 S 117 349.8000000 -0.038883396621 26 S 118 126.3000000 -0.099502491353 26 S 119 49.2600000 -0.199739982642 26 S 120 20.1600000 -0.123359989280 26 S 121 5.7200000 0.513193955401 26 S 122 2.1820000 0.607119947239 26 S 123 0.4327000 0.039675296552 26 S 124 0.1570000 -0.009468639177 27 S 125 110800.0000000 0.000019907703 27 S 126 16610.0000000 0.000153483022 27 S 127 3781.0000000 0.000809503117 27 S 128 1071.0000000 0.003289740477 27 S 129 349.8000000 0.011296701637 27 S 130 126.3000000 0.029638504294 27 S 131 49.2600000 0.059985108691 27 S 132 20.1600000 0.041324805988 27 S 133 5.7200000 -0.207474030061 27 S 134 2.1820000 -0.392889056926 27 S 135 0.4327000 0.632840091692 27 S 136 0.1570000 0.556924080693 28 S 137 0.1570000 1.000000000000 29 P 138 399.7000000 0.004475409178 29 P 139 94.1900000 0.034170793721 29 P 140 29.7500000 0.144249973493 29 P 141 10.7700000 0.353927934964 29 P 142 4.1190000 0.459084915641 29 P 143 1.6250000 0.206382962076 29 P 144 0.4726000 0.010214098123 29 P 145 0.1407000 -0.000060312189 30 P 146 399.7000000 -0.001162510528 30 P 147 94.1900000 -0.008656643933 30 P 148 29.7500000 -0.039088617759 30 P 149 10.7700000 -0.093462542462 30 P 150 4.1190000 -0.147994067237 30 P 151 1.6250000 0.030190413716 30 P 152 0.4726000 0.561573255135 30 P 153 0.1407000 0.534776242961 31 P 154 0.1407000 1.000000000000 32 D 155 0.4790000 1.000000000000 H 33 S 156 13.0100000 0.019684989991 33 S 157 1.9620000 0.137976929844 33 S 158 0.4446000 0.478147756880 33 S 159 0.1220000 0.501239745139 34 S 160 0.1220000 1.000000000000 35 P 161 0.7270000 1.000000000000 H 36 S 162 13.0100000 0.019684989991 36 S 163 1.9620000 0.137976929844 36 S 164 0.4446000 0.478147756880 36 S 165 0.1220000 0.501239745139 37 S 166 0.1220000 1.000000000000 38 P 167 0.7270000 1.000000000000 H 39 S 168 13.0100000 0.019684989991 39 S 169 1.9620000 0.137976929844 39 S 170 0.4446000 0.478147756880 39 S 171 0.1220000 0.501239745139 40 S 172 0.1220000 1.000000000000 41 P 173 0.7270000 1.000000000000 H 42 S 174 13.0100000 0.019684989991 42 S 175 1.9620000 0.137976929844 42 S 176 0.4446000 0.478147756880 42 S 177 0.1220000 0.501239745139 43 S 178 0.1220000 1.000000000000 44 P 179 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 44 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 99 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 = 44 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 22 NUMBER OF OCCUPIED ORBITALS (BETA ) = 22 TOTAL NUMBER OF ATOMS = 9 THE NUCLEAR REPULSION ENERGY IS 202.7006654228 $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 99 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 94 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 94 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22% ******************** 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 27.27% ------------- 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 82467 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 99 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 94 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 22 ORBITALS ARE OCCUPIED ( 9 CORE ORBITALS). 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 32=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 30.77% ---------------------- 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 91386 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 4950 INTEGRALS, T= 0.02 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 = 1865 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2711 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3755 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7132 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12129 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13693 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7046 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1340 II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11637 II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 433 II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13296 II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11545 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8163 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6727 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7306 II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12358 II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4215 II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 5 II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2184 II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 8496 II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 3674 II,JST,KST,LST = 29 1 1 1 NREC = 74 INTLOC = 2690 II,JST,KST,LST = 30 1 1 1 NREC = 89 INTLOC = 776 II,JST,KST,LST = 31 1 1 1 NREC = 106 INTLOC = 1946 II,JST,KST,LST = 32 1 1 1 NREC = 125 INTLOC = 6941 II,JST,KST,LST = 33 1 1 1 NREC = 171 INTLOC = 8203 II,JST,KST,LST = 34 1 1 1 NREC = 181 INTLOC = 314 II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =13430 II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =14715 II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 5502 II,JST,KST,LST = 38 1 1 1 NREC = 243 INTLOC = 3178 II,JST,KST,LST = 39 1 1 1 NREC = 276 INTLOC = 6983 II,JST,KST,LST = 40 1 1 1 NREC = 289 INTLOC =14891 II,JST,KST,LST = 41 1 1 1 NREC = 304 INTLOC = 729 II,JST,KST,LST = 42 1 1 1 NREC = 342 INTLOC =11657 II,JST,KST,LST = 43 1 1 1 NREC = 358 INTLOC =10426 II,JST,KST,LST = 44 1 1 1 NREC = 375 INTLOC = 3101 SCHWARZ INEQUALITY TEST SKIPPED 3529 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6291126 420 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 3.66 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 97.63% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 202.7006654228 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 1584 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 106329 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -550.6856360241 -550.6856360241 0.573753691 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -551.2678919559 -0.5822559318 0.359821109 0.052407161 0.000000000 0.000000000 3 2 0 -551.3078995460 -0.0400075901 0.107316411 0.031474774 0.000000000 0.000000000 4 3 0 -551.3197555320 -0.0118559860 0.042448240 0.005720362 0.000000000 0.000000000 5 4 0 -551.3207052229 -0.0009496910 0.012516746 0.003319094 0.000000000 0.000000000 6 5 0 -551.3209534027 -0.0002481798 0.008523518 0.001330832 0.000000000 0.000000000 7 6 0 -551.3209986568 -0.0000452541 0.003689623 0.000349009 0.000000000 0.000000000 8 7 0 -551.3210020592 -0.0000034024 0.000482495 0.000136893 0.000000000 0.000000000 9 8 0 -551.3210024140 -0.0000003548 0.000172048 0.000033793 0.000000000 0.000000000 10 9 0 -551.3210024402 -0.0000000262 0.000044970 0.000010944 0.000000000 0.000000000 11 10 0 -551.3210024427 -0.0000000025 0.000009918 0.000003360 0.000000000 0.000000000 12 11 0 -551.3210024429 -0.0000000002 0.000003866 0.000000620 0.000000000 0.000000000 13 12 0 -551.3210024429 -0.0000000000 0.000000775 0.000000144 0.000000000 0.000000000 14 13 0 -551.3210024429 -0.0000000000 0.000000193 0.000000038 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= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -551.3210024429 AFTER 14 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -91.9782 -11.2640 -11.2640 -11.2411 -11.2401 A A A A A 1 C 1 S -0.000018 0.707806 0.707774 -0.021508 0.021010 2 C 1 S -0.000078 0.005856 0.005775 -0.000769 0.000501 3 C 1 S 0.000331 -0.007346 -0.007361 0.002363 -0.002142 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000021 -0.000164 -0.000095 0.000031 -0.000035 6 C 1 Z -0.000013 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-0.199077 -0.718361 -0.650857 82 H 6 X 0.000000 0.000000 0.000000 0.000000 83 H 6 Y 0.833490 -0.408175 -0.850970 -0.577547 84 H 6 Z 0.263600 0.160217 -0.164481 -0.010262 85 H 7 S 1.699189 -0.671422 1.990718 -1.582362 86 H 7 S -0.402596 0.199077 -0.718361 0.650857 87 H 7 X 0.000000 0.000000 0.000000 0.000000 88 H 7 Y 0.833490 -0.408175 0.850970 -0.577547 89 H 7 Z -0.263600 -0.160217 -0.164481 0.010262 90 H 8 S -1.038309 0.450868 -1.617264 -2.572473 91 H 8 S 0.333241 -0.168206 0.589243 1.128066 92 H 8 X 0.000000 0.000000 0.000000 0.000000 93 H 8 Y 0.520528 0.418564 0.531279 0.512126 94 H 8 Z -0.350960 0.589696 -0.521822 -0.782633 95 H 9 S 1.038309 -0.450868 -1.617264 2.572473 96 H 9 S -0.333241 0.168206 0.589243 -1.128066 97 H 9 X 0.000000 0.000000 0.000000 0.000000 98 H 9 Y 0.520528 0.418564 -0.531279 0.512126 99 H 9 Z 0.350960 -0.589696 -0.521822 0.782633 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.32 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 94.18% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00292 1.94925 2 C 1 S 1.45208 0.50293 3 C 1 S -0.27360 0.21034 4 C 1 X 1.02643 0.74279 5 C 1 Y 1.14143 0.82481 6 C 1 Z 1.10897 0.77493 7 C 1 X 0.04211 0.30310 8 C 1 Y -0.21937 0.25243 9 C 1 Z -0.20441 0.20314 10 C 1 XX 0.01535 0.07767 11 C 1 YY 0.00790 0.20871 12 C 1 ZZ 0.00658 0.18755 13 C 1 XY 0.01760 0.01087 14 C 1 XZ 0.02827 0.03605 15 C 1 YZ 0.00000 0.08145 16 C 2 S 2.00292 1.94925 17 C 2 S 1.45208 0.50293 18 C 2 S -0.27360 0.21034 19 C 2 X 1.02643 0.74279 20 C 2 Y 1.14143 0.82481 21 C 2 Z 1.10897 0.77493 22 C 2 X 0.04211 0.30310 23 C 2 Y -0.21937 0.25243 24 C 2 Z -0.20441 0.20314 25 C 2 XX 0.01535 0.07767 26 C 2 YY 0.00790 0.20871 27 C 2 ZZ 0.00658 0.18755 28 C 2 XY 0.01760 0.01087 29 C 2 XZ 0.02827 0.03605 30 C 2 YZ 0.00000 0.08145 31 C 3 S 2.00322 1.94331 32 C 3 S 1.43000 0.48003 33 C 3 S -0.32247 0.19377 34 C 3 X 0.99677 0.70015 35 C 3 Y 1.14564 0.79275 36 C 3 Z 1.16476 0.82387 37 C 3 X 0.00361 0.27401 38 C 3 Y -0.22734 0.19535 39 C 3 Z -0.27242 0.22365 40 C 3 XX 0.01992 0.07165 41 C 3 YY 0.01073 0.19461 42 C 3 ZZ 0.01239 0.21065 43 C 3 XY 0.01141 0.02724 44 C 3 XZ 0.02795 0.02153 45 C 3 YZ 0.00000 0.08893 46 C 4 S 2.00322 1.94331 47 C 4 S 1.43000 0.48003 48 C 4 S -0.32247 0.19377 49 C 4 X 0.99677 0.70015 50 C 4 Y 1.14564 0.79275 51 C 4 Z 1.16476 0.82387 52 C 4 X 0.00361 0.27401 53 C 4 Y -0.22734 0.19535 54 C 4 Z -0.27242 0.22365 55 C 4 XX 0.01992 0.07165 56 C 4 YY 0.01073 0.19461 57 C 4 ZZ 0.01239 0.21065 58 C 4 XY 0.01141 0.02724 59 C 4 XZ 0.02795 0.02153 60 C 4 YZ 0.00000 0.08893 61 S 5 S 2.00005 1.99790 62 S 5 S 2.00663 1.90703 63 S 5 S 1.82458 0.74226 64 S 5 S -0.05622 0.36787 65 S 5 X 1.99981 1.99344 66 S 5 Y 2.00033 1.99043 67 S 5 Z 2.00000 1.99055 68 S 5 X 1.70974 1.19053 69 S 5 Y 1.17468 0.69598 70 S 5 Z 1.50268 0.98121 71 S 5 X -0.00894 0.46813 72 S 5 Y -0.26735 0.20125 73 S 5 Z -0.17045 0.34523 74 S 5 XX 0.01468 0.19689 75 S 5 YY 0.01776 0.20605 76 S 5 ZZ 0.02800 0.20948 77 S 5 XY 0.01151 0.03339 78 S 5 XZ 0.07094 0.01068 79 S 5 YZ 0.00000 0.08079 80 H 6 S 1.27083 0.59696 81 H 6 S -0.36202 0.11936 82 H 6 X 0.00671 0.01910 83 H 6 Y 0.02221 0.04655 84 H 6 Z 0.00505 0.01433 85 H 7 S 1.27083 0.59696 86 H 7 S -0.36202 0.11936 87 H 7 X 0.00671 0.01910 88 H 7 Y 0.02221 0.04655 89 H 7 Z 0.00505 0.01433 90 H 8 S 1.28198 0.59676 91 H 8 S -0.34335 0.12133 92 H 8 X 0.00632 0.01708 93 H 8 Y 0.00985 0.02280 94 H 8 Z 0.01676 0.03367 95 H 9 S 1.28198 0.59676 96 H 9 S -0.34335 0.12133 97 H 9 X 0.00632 0.01708 98 H 9 Y 0.00985 0.02280 99 H 9 Z 0.01676 0.03367 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.9741200 2 -0.1235138 4.9741200 3 0.5912470 -0.0684872 4.7049953 4 -0.0684872 0.5912470 0.5045724 4.7049953 5 0.3881844 0.3881844 -0.1108461 -0.1108461 15.3550714 6 0.4180495 0.0025334 -0.0148212 0.0039723 -0.0308147 7 0.0025334 0.4180495 0.0039723 -0.0148212 -0.0308147 8 -0.0356264 0.0057586 0.4275694 -0.0340166 0.0051568 9 0.0057586 -0.0356264 -0.0340166 0.4275694 0.0051568 6 7 8 9 6 0.5690278 7 -0.0000663 0.5690278 8 -0.0049830 -0.0001258 0.6120372 9 -0.0001258 -0.0049830 -0.0042093 0.6120372 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.152266 -0.152266 6.366017 -0.366017 2 C 6.152266 -0.152266 6.366017 -0.366017 3 C 6.004185 -0.004185 6.241497 -0.241497 4 C 6.004185 -0.004185 6.241497 -0.241497 5 S 15.858432 0.141568 15.609089 0.390911 6 H 0.942772 0.057228 0.796298 0.203702 7 H 0.942772 0.057228 0.796298 0.203702 8 H 0.971561 0.028439 0.791644 0.208356 9 H 0.971561 0.028439 0.791644 0.208356 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.18 2.90 0.08 0.00 0.00 0.00 0.00 6.15 2 C 3.18 2.90 0.08 0.00 0.00 0.00 0.00 6.15 3 C 3.11 2.81 0.08 0.00 0.00 0.00 0.00 6.00 4 C 3.11 2.81 0.08 0.00 0.00 0.00 0.00 6.00 5 S 5.78 9.94 0.14 0.00 0.00 0.00 0.00 15.86 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 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 ------------------------------- 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 2.470 0.071 1 3 1.366 1.664 1 5 1.723 1.178 1 6 1.075 0.978 2 4 1.366 1.664 2 5 1.723 1.178 2 7 1.075 0.978 3 4 1.422 1.258 3 8 1.078 0.985 4 9 1.078 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.894 3.894 0.000 2 C 3.894 3.894 -0.000 3 C 3.950 3.950 0.000 4 C 3.950 3.950 -0.000 5 S 2.446 2.446 -0.000 6 H 0.995 0.995 0.000 7 H 0.995 0.995 -0.000 8 H 0.990 0.990 0.000 9 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 -0.718998 0.718998 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 93.49% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CCL TOTAL NUMBER OF MOS = 94 NUMBER OF OCCUPIED MOS = 22 NUMBER OF FROZEN CORE MOS = 9 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 = 9 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 94 TOTAL NUMBER OF MOLECULAR ORBITALS = 94 TOTAL NUMBER OF ATOMIC ORBITALS = 99 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 = -643.2318965761 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 40000000 # OF WORDS NEEDED = 41763455 PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 599255 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 41763455 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 490050 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) THIS RUN USES= 21181355 WORDS, DISTRIBUTING 2 PASSES EACH CONTAINING 43 ORBITALS OVER 1 PROCESSORS. CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 1.74 SECONDS. PASS # 2 TOOK 2.12 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1738381 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 3.96 TOTAL CPU TIME = 9.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 95.64% 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 27277104 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS. 1738381 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 1222 [IJ|KL] TYPE, 22938 [AJ|KL] TYPE, 63721 [AB|IJ] TYPE, 115497 [IA|BJ] TYPE, 640524 [AB|CI] TYPE, 894479 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.88 TOTAL CPU TIME = 9.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 96.01% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.6707660890 CONV.: 9.1034E-03 ITER: 2 CCSD CORR. ENERGY: -0.6856683117 CONV.: -9.3355E-03 ITER: 3 CCSD CORR. ENERGY: -0.6875942251 CONV.: -2.7331E-03 ITER: 4 CCSD CORR. ENERGY: -0.6890032772 CONV.: 1.9312E-02 ITER: 5 CCSD CORR. ENERGY: -0.6890499581 CONV.: 1.9138E-02 ITER: 6 CCSD CORR. ENERGY: -0.6898571895 CONV.: 1.6287E-02 ITER: 7 CCSD CORR. ENERGY: -0.6923531985 CONV.: -7.5135E-03 ITER: 8 CCSD CORR. ENERGY: -0.6940923798 CONV.: -1.9958E-03 ITER: 9 CCSD CORR. ENERGY: -0.6944266261 CONV.: -2.1832E-04 ITER: 10 CCSD CORR. ENERGY: -0.6944536949 CONV.: -7.6247E-05 ITER: 11 CCSD CORR. ENERGY: -0.6944529841 CONV.: -2.1220E-05 ITER: 12 CCSD CORR. ENERGY: -0.6944558381 CONV.: 9.2745E-06 ITER: 13 CCSD CORR. ENERGY: -0.6944550475 CONV.: -3.4462E-06 ITER: 14 CCSD CORR. ENERGY: -0.6944552551 CONV.: -1.3817E-06 ITER: 15 CCSD CORR. ENERGY: -0.6944552707 CONV.: -6.7783E-07 ITER: 16 CCSD CORR. ENERGY: -0.6944553063 CONV.: -2.8313E-07 ITER: 17 CCSD CORR. ENERGY: -0.6944553202 CONV.: -1.6694E-07 ITER: 18 CCSD CORR. ENERGY: -0.6944553188 CONV.: -5.0783E-08 ITER: 19 CCSD CORR. ENERGY: -0.6944553182 CONV.: -5.0783E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.6614876540 CCSD CORRELATION ENERGY: -0.6944553182 T1 DIAGNOSTIC = 0.01255914 NORM OF THE T1 VECTOR= 0.06403929 NORM OF THE T2 VECTOR= 0.49078326 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.032263 FOR I= 21 -> A= 23 T1 AMPLITUDE IS 0.024348 FOR I= 22 -> A= 41 T1 AMPLITUDE IS -0.013996 FOR I= 21 -> A= 39 T1 AMPLITUDE IS -0.012862 FOR I= 17 -> A= 30 T1 AMPLITUDE IS 0.012656 FOR I= 22 -> A= 61 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.090904 FOR I,J= 22 22 -> A,B= 23 23 T2 AMPLITUDE IS -0.049942 FOR I,J= 21 21 -> A,B= 23 23 T2 AMPLITUDE IS -0.046222 FOR I,J= 22 22 -> A,B= 26 26 T2 AMPLITUDE IS 0.042151 FOR I,J= 21 22 -> A,B= 23 26 T2 AMPLITUDE IS -0.041562 FOR I,J= 21 21 -> A,B= 26 26 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 = 31.74 TOTAL CPU TIME = 41.6 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.2 SECONDS, CPU UTILIZATION IS 98.63% SUMMARY OF RESULTS REFERENCE ENERGY: -551.3210024429 MBPT(2) ENERGY: -551.9824900969 CORR.E= -0.6614876540 CCSD ENERGY: -552.0154577610 CORR.E= -0.6944553182 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 6102504 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 10954728 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 6260688 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 6418872 WORDS. MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY BAR3: 1978704 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY DENR3: 1295921 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY DENCI3: 1290483 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY EXTIB: 2629224 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY LAMBDIIS: 12244171 NEEDED, 39999915 AVAILABLE SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS ITR CONVERG. 1 0.029273793 2 0.005623489 3 0.002562248 4 0.000874677 5 0.000419507 6 0.000222970 7 0.000076819 8 0.000019108 9 0.000006910 10 0.000003291 11 0.000000993 12 0.000000383 13 0.000000183 14 0.000000107 15 0.000000033 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.0847635210 FOR I,J -> A,B = 13 13 14 14 MEMORY USAGE BY DAVPR: 8735977 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY D.M. CALC.: 3971062 NEEDED, 39999915 AVAILABLE GROUND STATE CCSD PROPERTIES ---------------------------- X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- --------------------------------------------------------------------- CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.168360653 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9804 1.9747 1.9735 1.9649 1.9641 1.9632 1.9578 1.9550 1.9472 1.9532 1.9459 1.9309 1.9157 0.0755 0.0239 0.0422 0.0536 0.0211 0.0195 0.0001 0.0340 0.0256 0.0251 0.0141 0.0199 0.0095 0.0125 0.0088 0.0071 0.0087 0.0082 0.0087 0.0098 0.0086 0.0141 0.0143 0.0002 0.0010 0.0008 0.0002 0.0168 0.0001 0.0002 0.0066 0.0001 0.0006 0.0059 0.0055 0.0042 0.0071 0.0035 0.0050 0.0028 0.0043 0.0022 0.0032 0.0014 0.0042 0.0020 0.0038 0.0014 0.0013 0.0011 0.0021 0.0003 0.0010 0.0018 0.0009 0.0029 0.0015 0.0010 0.0006 0.0012 0.0033 0.0006 0.0003 0.0008 0.0005 0.0005 0.0002 0.0005 0.0004 0.0003 0.0004 0.0020 THERE ARE 18.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 25.43 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 0.57 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 -0.000018 0.707806 0.707774 -0.021508 0.021010 2 C 1 S -0.000078 0.005856 0.005775 -0.000769 0.000501 3 C 1 S 0.000331 -0.007346 -0.007361 0.002363 -0.002142 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000021 -0.000164 -0.000095 0.000031 -0.000035 6 C 1 Z -0.000013 0.000493 0.000378 0.000060 -0.000013 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y -0.000185 0.001205 0.001189 -0.000644 0.000741 9 C 1 Z 0.000114 0.000441 0.000028 -0.000981 0.000772 10 C 1 XX 0.000007 -0.000308 -0.000361 0.000216 -0.000330 11 C 1 YY 0.000001 0.000309 0.000408 -0.000149 0.000267 12 C 1 ZZ -0.000008 -0.000001 -0.000047 -0.000067 0.000063 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 0.000045 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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 0.612777 0.008463 0.089386 0.157790 0.243892 61 S 5 S 0.000000 -0.197004 0.000000 0.047375 -0.000000 62 S 5 S 0.000000 -1.391259 0.000000 0.322079 -0.000000 63 S 5 S 0.000000 -3.038526 0.000000 0.634535 -0.000000 64 S 5 S -0.000000 9.121036 -0.000000 -2.649039 0.000000 65 S 5 X -0.000000 -0.000000 0.000000 0.000000 -0.000000 66 S 5 Y -0.057222 -0.000000 0.101842 0.000000 0.067428 67 S 5 Z 0.000000 -0.075410 0.000000 0.070441 -0.000000 68 S 5 X -0.000000 -0.000000 0.000000 0.000000 -0.000000 69 S 5 Y -0.294853 -0.000000 0.576147 0.000000 0.392398 70 S 5 Z 0.000000 -0.474491 0.000000 0.424541 -0.000000 71 S 5 X 0.000000 0.000000 -0.000000 -0.000000 0.000000 72 S 5 Y -2.356929 -0.000000 -0.665561 -0.000000 -1.162642 73 S 5 Z 0.000000 -2.669681 0.000000 1.329629 -0.000000 74 S 5 XX 0.000000 -0.505015 0.000000 0.141050 -0.000000 75 S 5 YY -0.000000 0.313137 -0.000000 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0.073213 0.351980 0.311805 -0.160383 94 H 8 Z 0.506225 0.120009 -0.178967 0.147084 0.412049 95 H 9 S -0.083835 0.592248 0.276657 0.266772 -0.595168 96 H 9 S 1.999877 0.941007 -1.046991 -0.908450 -2.281218 97 H 9 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000 98 H 9 Y 0.048419 -0.073213 0.351980 -0.311805 -0.160383 99 H 9 Z -0.506225 0.120009 0.178967 0.147084 -0.412049 91 92 93 94 0.0002 0.0001 0.0001 0.0001 A A A A 1 C 1 S 0.090805 -0.216207 0.295618 0.126939 2 C 1 S 0.321233 -0.645003 1.091907 0.339092 3 C 1 S -0.675452 4.808298 -5.972480 -3.886470 4 C 1 X 0.000000 0.000000 0.000000 -0.000000 5 C 1 Y 0.017977 0.451461 0.157437 -0.280666 6 C 1 Z -0.049265 0.069103 0.027975 0.040069 7 C 1 X -0.000000 -0.000000 -0.000000 0.000000 8 C 1 Y 0.704130 0.161505 -0.097388 0.018878 9 C 1 Z -0.406328 -0.198228 4.546291 0.998449 10 C 1 XX 0.083134 -0.456825 0.178716 0.362392 11 C 1 YY -0.052817 0.557595 0.134860 -0.469229 12 C 1 ZZ -0.030317 -0.100770 -0.313576 0.106836 13 C 1 XY -0.000000 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-0.000000 -0.000000 -0.000000 0.000000 35 C 3 Y 0.313891 -0.174975 -0.020573 0.189791 36 C 3 Z -0.434750 0.025786 0.042093 -0.294319 37 C 3 X 0.000000 0.000000 0.000000 -0.000000 38 C 3 Y 0.388081 -0.460378 5.556341 -0.028542 39 C 3 Z -0.785567 -0.639841 4.706023 0.896374 40 C 3 XX -0.179133 0.236903 0.052392 -0.591572 41 C 3 YY -0.027614 0.025445 -0.085980 0.074957 42 C 3 ZZ 0.206747 -0.262348 0.033588 0.516615 43 C 3 XY 0.000000 0.000000 -0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 -0.000000 -0.000000 45 C 3 YZ -0.404971 0.084317 0.128349 -0.615272 46 C 4 S 0.017035 0.090771 -0.092228 0.242248 47 C 4 S 0.161453 0.273033 -0.349814 0.690148 48 C 4 S 1.561931 -2.050741 0.103279 -6.054845 49 C 4 X -0.000000 0.000000 0.000000 -0.000000 50 C 4 Y -0.313891 0.174975 -0.020573 0.189791 51 C 4 Z -0.434750 0.025786 -0.042093 0.294319 52 C 4 X 0.000000 -0.000000 -0.000000 0.000000 53 C 4 Y -0.388081 0.460378 5.556341 -0.028542 54 C 4 Z -0.785567 -0.639841 -4.706023 -0.896374 55 C 4 XX -0.179133 0.236903 -0.052392 0.591572 56 C 4 YY -0.027614 0.025445 0.085980 -0.074957 57 C 4 ZZ 0.206747 -0.262348 -0.033588 -0.516615 58 C 4 XY -0.000000 -0.000000 0.000000 0.000000 59 C 4 XZ -0.000000 0.000000 0.000000 -0.000000 60 C 4 YZ 0.404971 -0.084317 0.128349 -0.615272 61 S 5 S -0.077623 0.056040 -0.000000 -0.000000 62 S 5 S -0.545402 0.391040 -0.000000 -0.000000 63 S 5 S -1.166096 0.803228 -0.000000 -0.000000 64 S 5 S 3.061810 -2.192216 0.000000 0.000000 65 S 5 X -0.000000 -0.000000 -0.000000 0.000000 66 S 5 Y 0.000000 0.000000 0.041568 0.027440 67 S 5 Z -0.016852 0.006542 -0.000000 0.000000 68 S 5 X -0.000000 -0.000000 0.000000 0.000000 69 S 5 Y 0.000000 0.000000 0.251703 0.146019 70 S 5 Z -0.140319 0.076032 -0.000000 0.000000 71 S 5 X 0.000000 0.000000 0.000000 -0.000000 72 S 5 Y -0.000000 -0.000000 -2.176197 -0.194007 73 S 5 Z -1.056886 0.916092 -0.000000 -0.000000 74 S 5 XX -0.230764 0.219570 0.000000 -0.000000 75 S 5 YY 0.029548 -0.059556 -0.000000 -0.000000 76 S 5 ZZ 0.201215 -0.160014 0.000000 0.000000 77 S 5 XY -0.000000 0.000000 0.000000 -0.000000 78 S 5 XZ 0.000000 -0.000000 -0.000000 0.000000 79 S 5 YZ 0.000000 0.000000 0.137898 -0.075027 80 H 6 S -0.015598 -1.236582 0.195643 1.007168 81 H 6 S -0.388728 -1.117384 -0.331888 0.542624 82 H 6 X 0.000000 0.000000 -0.000000 -0.000000 83 H 6 Y 0.090428 0.918285 0.204671 -0.621365 84 H 6 Z 0.100627 0.234944 -0.262162 -0.227688 85 H 7 S -0.015598 -1.236582 -0.195643 -1.007168 86 H 7 S -0.388728 -1.117384 0.331888 -0.542624 87 H 7 X 0.000000 -0.000000 -0.000000 0.000000 88 H 7 Y -0.090428 -0.918285 0.204671 -0.621365 89 H 7 Z 0.100627 0.234944 0.262162 0.227688 90 H 8 S -0.909597 0.501837 0.346021 -1.458567 91 H 8 S -1.361546 -0.064846 0.116131 -0.508191 92 H 8 X -0.000000 -0.000000 -0.000000 0.000000 93 H 8 Y 0.521305 -0.067167 -0.534766 0.508278 94 H 8 Z -0.768937 0.220628 -0.325261 -0.751697 95 H 9 S -0.909597 0.501837 -0.346021 1.458567 96 H 9 S -1.361546 -0.064846 -0.116131 0.508191 97 H 9 X -0.000000 0.000000 0.000000 -0.000000 98 H 9 Y -0.521305 0.067167 -0.534766 0.508278 99 H 9 Z -0.768937 0.220628 0.325261 0.751697 ... END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 23.42 TOTAL CPU TIME = 65.0 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 65.9 SECONDS, CPU UTILIZATION IS 98.62% 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= 11989944 MEMORY REQUIRED FOR XINTRIPL= 11832696 MEMORY REQUIRED FOR XINTRIH= 7454088 MEMORY REQUIRED FOR DEN12CR= 1754064 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 20706975 MTRIP= 1 LAMBDA CORRECTION FOR ROOT NO. 0 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE GROUND STATE CCSD TOTAL ENERGY= -552.0154577610 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 -0.026191, TOTAL E= -552.0416483694 GROUND STATE CR-CC(2,3),B CORRECTION -0.024748, TOTAL E= -552.0402052897 GROUND STATE CR-CC(2,3),C CORRECTION -0.030431, TOTAL E= -552.0458891674 GROUND STATE CR-CC(2,3),D CORRECTION -0.030404, TOTAL E= -552.0458620548 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 -0.018493, TOTAL E= -552.0339509531 GROUND STATE CR-CCSD(T)IB CORRECTION -0.017427, TOTAL E= -552.0328845082 GROUND STATE CR-CCSD(T)IC CORRECTION -0.021621, TOTAL E= -552.0370784156 GROUND STATE CR-CCSD(T)ID CORRECTION -0.021600, TOTAL E= -552.0370581042 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019388, TOTAL E= -552.0348460665 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018320, TOTAL E= -552.0337778974 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.022521, TOTAL E= -552.0379785782 GROUND STATE CR-CCSD(T)IID CORRECTION -0.022500, TOTAL E= -552.0379582335 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: -552.0154577610 CORR.E= -0.6944553182 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -552.0416483694 CORR.E= -0.7206459265 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -552.0458620548 CORR.E= -0.7248596119 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 56.8 .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 56.82 TOTAL CPU TIME = 121.8 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.9 SECONDS, CPU UTILIZATION IS 99.15% -------------------------------------- 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 2.00290 1.94908 2 C 1 S 1.46353 0.50754 3 C 1 S -0.29954 0.20764 4 C 1 X 1.07051 0.77069 5 C 1 Y 1.13635 0.81738 6 C 1 Z 1.09810 0.76754 7 C 1 X 0.00781 0.28270 8 C 1 Y -0.23304 0.24785 9 C 1 Z -0.18944 0.20314 10 C 1 XX 0.01906 0.08324 11 C 1 YY 0.01211 0.20857 12 C 1 ZZ 0.01107 0.18654 13 C 1 XY 0.02033 0.01524 14 C 1 XZ 0.02985 0.03924 15 C 1 YZ 0.00000 0.08418 16 C 2 S 2.00290 1.94908 17 C 2 S 1.46353 0.50754 18 C 2 S -0.29954 0.20764 19 C 2 X 1.07051 0.77069 20 C 2 Y 1.13635 0.81738 21 C 2 Z 1.09810 0.76754 22 C 2 X 0.00781 0.28270 23 C 2 Y -0.23304 0.24785 24 C 2 Z -0.18944 0.20314 25 C 2 XX 0.01906 0.08324 26 C 2 YY 0.01211 0.20857 27 C 2 ZZ 0.01107 0.18654 28 C 2 XY 0.02033 0.01524 29 C 2 XZ 0.02985 0.03924 30 C 2 YZ 0.00000 0.08418 31 C 3 S 2.00320 1.94312 32 C 3 S 1.44160 0.48398 33 C 3 S -0.34884 0.19190 34 C 3 X 1.03275 0.72268 35 C 3 Y 1.13560 0.78460 36 C 3 Z 1.15612 0.81444 37 C 3 X -0.02809 0.25383 38 C 3 Y -0.21444 0.19557 39 C 3 Z -0.27817 0.22160 40 C 3 XX 0.02207 0.07724 41 C 3 YY 0.01336 0.19248 42 C 3 ZZ 0.01637 0.20882 43 C 3 XY 0.01405 0.03151 44 C 3 XZ 0.03076 0.02498 45 C 3 YZ 0.00000 0.09228 46 C 4 S 2.00320 1.94312 47 C 4 S 1.44160 0.48398 48 C 4 S -0.34884 0.19190 49 C 4 X 1.03275 0.72268 50 C 4 Y 1.13560 0.78460 51 C 4 Z 1.15612 0.81444 52 C 4 X -0.02809 0.25383 53 C 4 Y -0.21444 0.19557 54 C 4 Z -0.27817 0.22160 55 C 4 XX 0.02207 0.07724 56 C 4 YY 0.01336 0.19248 57 C 4 ZZ 0.01637 0.20882 58 C 4 XY 0.01405 0.03151 59 C 4 XZ 0.03076 0.02498 60 C 4 YZ 0.00000 0.09228 61 S 5 S 2.00005 1.99790 62 S 5 S 2.00662 1.90667 63 S 5 S 1.84922 0.74725 64 S 5 S -0.09080 0.36312 65 S 5 X 1.99982 1.99343 66 S 5 Y 2.00033 1.99040 67 S 5 Z 2.00000 1.99053 68 S 5 X 1.66573 1.15368 69 S 5 Y 1.19040 0.70869 70 S 5 Z 1.46911 0.95928 71 S 5 X -0.03049 0.44326 72 S 5 Y -0.25317 0.20579 73 S 5 Z -0.16518 0.33818 74 S 5 XX 0.02703 0.20252 75 S 5 YY 0.02665 0.21324 76 S 5 ZZ 0.03862 0.21278 77 S 5 XY 0.02438 0.04361 78 S 5 XZ 0.07007 0.02337 79 S 5 YZ 0.00000 0.08214 80 H 6 S 1.25779 0.59275 81 H 6 S -0.33670 0.12392 82 H 6 X 0.00848 0.02143 83 H 6 Y 0.02030 0.04878 84 H 6 Z 0.00655 0.01690 85 H 7 S 1.25779 0.59275 86 H 7 S -0.33670 0.12392 87 H 7 X 0.00848 0.02143 88 H 7 Y 0.02030 0.04878 89 H 7 Z 0.00655 0.01690 90 H 8 S 1.26696 0.59155 91 H 8 S -0.31805 0.12546 92 H 8 X 0.00812 0.01944 93 H 8 Y 0.01036 0.02550 94 H 8 Z 0.01607 0.03674 95 H 9 S 1.26696 0.59155 96 H 9 S -0.31805 0.12546 97 H 9 X 0.00812 0.01944 98 H 9 Y 0.01036 0.02550 99 H 9 Z 0.01607 0.03674 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.1335373 2 -0.1158996 5.1335373 3 0.4790389 -0.0417907 4.8998336 4 -0.0417907 0.4790389 0.4196900 4.8998336 5 0.3434755 0.3434755 -0.1018948 -0.1018948 15.4013944 6 0.3834924 0.0025211 -0.0184592 0.0057870 -0.0345470 7 0.0025211 0.3834924 0.0057870 -0.0184592 -0.0345470 8 -0.0419829 0.0072074 0.3924865 -0.0383606 0.0064476 9 0.0072074 -0.0419829 -0.0383606 0.3924865 0.0064476 6 7 8 9 6 0.6241581 7 -0.0001025 0.6241581 8 -0.0062526 -0.0001719 0.6693478 9 -0.0001719 -0.0062526 -0.0052550 0.6693478 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.149599 -0.149599 6.370553 -0.370553 2 C 6.149599 -0.149599 6.370553 -0.370553 3 C 5.996331 0.003669 6.239044 -0.239044 4 C 5.996331 0.003669 6.239044 -0.239044 5 S 15.828357 0.171643 15.575844 0.424156 6 H 0.956425 0.043575 0.803788 0.196212 7 H 0.956425 0.043575 0.803788 0.196212 8 H 0.983466 0.016534 0.798693 0.201307 9 H 0.983466 0.016534 0.798693 0.201307 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.17 2.89 0.09 0.00 0.00 0.00 0.00 6.15 2 C 3.17 2.89 0.09 0.00 0.00 0.00 0.00 6.15 3 C 3.10 2.80 0.10 0.00 0.00 0.00 0.00 6.00 4 C 3.10 2.80 0.10 0.00 0.00 0.00 0.00 6.00 5 S 5.77 9.88 0.19 0.00 0.00 0.00 0.00 15.83 6 H 0.92 0.04 0.00 0.00 0.00 0.00 0.00 0.96 7 H 0.92 0.04 0.00 0.00 0.00 0.00 0.00 0.96 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 ------------------------------- 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 2.470 0.063 1 3 1.366 1.511 1 5 1.723 1.113 1 6 1.075 0.924 2 4 1.366 1.511 2 5 1.723 1.113 2 7 1.075 0.924 3 4 1.422 1.209 3 8 1.078 0.927 4 9 1.078 0.927 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.014 3.624 0.389 2 C 4.014 3.624 0.389 3 C 4.061 3.705 0.357 4 C 4.061 3.705 0.357 5 S 2.816 2.320 0.496 6 H 1.006 0.942 0.064 7 H 1.006 0.942 0.064 8 H 1.000 0.935 0.065 9 H 1.000 0.935 0.065 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000000 -0.427933 0.427933 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 121.9 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.9 SECONDS, CPU UTILIZATION IS 99.15% 27277189 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:42:03 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 114.379 + 7.495 = 121.874 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-6.local were: -rw-rw-r-- 1 scemama scemama 525046 Jul 26 16:42 /state/partition1/1174842/thiophene.dat -rw-rw-r-- 1 scemama scemama 9428 Jul 26 16:40 /state/partition1/1174842/thiophene.F05 -rw-rw-r-- 1 scemama scemama 75606720 Jul 26 16:40 /state/partition1/1174842/thiophene.F08 -rw-rw-r-- 1 scemama scemama 20911104 Jul 26 16:40 /state/partition1/1174842/thiophene.F09 -rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:42 /state/partition1/1174842/thiophene.F10 -rw-rw-r-- 1 scemama scemama 4015616 Jul 26 16:40 /state/partition1/1174842/thiophene.F70 -rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:40 /state/partition1/1174842/thiophene.F71 -rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:40 /state/partition1/1174842/thiophene.F72 -rw-rw-r-- 1 scemama scemama 52416 Jul 26 16:41 /state/partition1/1174842/thiophene.F73 -rw-rw-r-- 1 scemama scemama 98122752 Jul 26 16:41 /state/partition1/1174842/thiophene.F74 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F75 -rw-rw-r-- 1 scemama scemama 6327360 Jul 26 16:41 /state/partition1/1174842/thiophene.F76 -rw-rw-r-- 1 scemama scemama 194088960 Jul 26 16:41 /state/partition1/1174842/thiophene.F77 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F80 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F81 -rw-rw-r-- 1 scemama scemama 7008768 Jul 26 16:40 /state/partition1/1174842/thiophene.F82 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F83 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F84 -rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:40 /state/partition1/1174842/thiophene.F85 -rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:40 /state/partition1/1174842/thiophene.F86 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F87 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F88 -rw-rw-r-- 1 scemama scemama 7016256 Jul 26 16:40 /state/partition1/1174842/thiophene.F89 -rw-rw-r-- 1 scemama scemama 663552 Jul 26 16:40 /state/partition1/1174842/thiophene.F90 -rw-rw-r-- 1 scemama scemama 2156544 Jul 26 16:40 /state/partition1/1174842/thiophene.F91 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:41 /state/partition1/1174842/thiophene.F92 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:41 /state/partition1/1174842/thiophene.F93 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:41 /state/partition1/1174842/thiophene.F94 -rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:41 /state/partition1/1174842/thiophene.F95 -rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:41 /state/partition1/1174842/thiophene.F96 -rw-rw-r-- 1 scemama scemama 14032512 Jul 26 16:41 /state/partition1/1174842/thiophene.F97 -rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:41 /state/partition1/1174842/thiophene.F98 -rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:41 /state/partition1/1174842/thiophene.F99