----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-5.local under operating system Linux at Mon Jul 26 16:34:34 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-5 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/partition1/1174834 GAMESS supplementary output files will be written to /state/partition1/1174834 Copying input file furan.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 furan ****************************************************** * 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 16:34:35 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL INPUT CARD> MAXIT=100 INPUT CARD> ISPHER=1 INPUT CARD> MULT=1 INPUT CARD> ICHARG=0 INPUT CARD> MPLEVL=0 INPUT CARD> MAXIT=200 INPUT CARD> $END INPUT CARD> INPUT CARD> $SYSTEM INPUT CARD> MEMORY=40000000 INPUT CARD> PARALL=.FALSE. INPUT CARD> $END INPUT CARD> INPUT CARD> $GUESS INPUT CARD> GUESS=HUCKEL INPUT CARD> $END INPUT CARD> INPUT CARD> $SCF INPUT CARD> SOSCF=.T. INPUT CARD> DIIS=.F. INPUT CARD> NOCONV=.F. INPUT CARD> SHIFT=.T. INPUT CARD> DAMP=.T. INPUT CARD> RSTRCT=.F. INPUT CARD> $END INPUT CARD> INPUT CARD> $BASIS INPUT CARD> GBASIS=CCD INPUT CARD> $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>title INPUT CARD>C1 0 INPUT CARD>C 6.0 0.00000000 1.09204092 -0.31777753 INPUT CARD>C 6.0 0.00000000 -1.09204092 -0.31777753 INPUT CARD>C 6.0 0.00000000 0.71623383 0.98604985 INPUT CARD>C 6.0 0.00000000 -0.71623383 0.98604985 INPUT CARD>O 8.0 0.00000000 0.00000000 -1.13214994 INPUT CARD>H 1.0 0.00000000 2.04440888 -0.81369302 INPUT CARD>H 1.0 0.00000000 -2.04440888 -0.81369302 INPUT CARD>H 1.0 0.00000000 1.37146217 1.83713421 INPUT CARD>H 1.0 0.00000000 -1.37146217 1.83713421 INPUT CARD> $END 40000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=CCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- title THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 2.0636581062 -0.6005124568 C 6.0 0.0000000000 -2.0636581062 -0.6005124568 C 6.0 0.0000000000 1.3534856818 1.8633640267 C 6.0 0.0000000000 -1.3534856818 1.8633640267 O 8.0 0.0000000000 0.0000000000 -2.1394531636 H 1.0 0.0000000000 3.8633725901 -1.5376568459 H 1.0 0.0000000000 -3.8633725901 -1.5376568459 H 1.0 0.0000000000 2.5916877038 3.4716802596 H 1.0 0.0000000000 -2.5916877038 3.4716802596 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 O 1 C 0.0000000 2.1840818 * 1.3569071 * 2.2293101 * 1.3622613 * 2 C 2.1840818 * 0.0000000 2.2293101 * 1.3569071 * 1.3622613 * 3 C 1.3569071 * 2.2293101 * 0.0000000 1.4324677 * 2.2360146 * 4 C 2.2293101 * 1.3569071 * 1.4324677 * 0.0000000 2.2360146 * 5 O 1.3622613 * 1.3622613 * 2.2360146 * 2.2360146 * 0.0000000 6 H 1.0737490 * 3.1754133 2.2367663 * 3.2954852 2.0690632 * 7 H 3.1754133 1.0737490 * 3.2954852 2.2367663 * 2.0690632 * 8 H 2.1729521 * 3.2729944 1.0740897 * 2.2545109 * 3.2707120 9 H 3.2729944 2.1729521 * 2.2545109 * 1.0740897 * 3.2707120 6 H 7 H 8 H 9 H 1 C 1.0737490 * 3.1754133 2.1729521 * 3.2729944 2 C 3.1754133 1.0737490 * 3.2729944 2.1729521 * 3 C 2.2367663 * 3.2954852 1.0740897 * 2.2545109 * 4 C 3.2954852 2.2367663 * 2.2545109 * 1.0740897 * 5 O 2.0690632 * 2.0690632 * 3.2707120 3.2707120 6 H 0.0000000 4.0888178 2.7349117 * 4.3237784 7 H 4.0888178 0.0000000 4.3237784 2.7349117 * 8 H 2.7349117 * 4.3237784 0.0000000 2.7429243 * 9 H 4.3237784 2.7349117 * 2.7429243 * 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 O 25 S 89 11720.0000000 0.000709645947 25 S 90 1759.0000000 0.005467272292 25 S 91 400.8000000 0.027823118610 25 S 92 113.7000000 0.104747739711 25 S 93 37.0300000 0.282920846357 25 S 94 13.2700000 0.448495238698 25 S 95 5.0250000 0.270816885213 25 S 96 1.0130000 0.015450291607 26 S 97 11720.0000000 -0.000314443412 26 S 98 1759.0000000 -0.002482137681 26 S 99 400.8000000 -0.012316355382 26 S 100 113.7000000 -0.050538917344 26 S 101 37.0300000 -0.139384903316 26 S 102 13.2700000 -0.325077494818 26 S 103 5.0250000 -0.229848307588 26 S 104 1.0130000 1.095379346788 27 S 105 0.3023000 1.000000000000 28 P 106 17.7000000 0.062679166282 28 P 107 3.8540000 0.333536565879 28 P 108 1.0460000 0.741239641640 29 P 109 0.2753000 1.000000000000 30 D 110 1.1850000 1.000000000000 H 31 S 111 13.0100000 0.033498726390 31 S 112 1.9620000 0.234800801174 31 S 113 0.4446000 0.813682957883 32 S 114 0.1220000 1.000000000000 33 P 115 0.7270000 1.000000000000 H 34 S 116 13.0100000 0.033498726390 34 S 117 1.9620000 0.234800801174 34 S 118 0.4446000 0.813682957883 35 S 119 0.1220000 1.000000000000 36 P 120 0.7270000 1.000000000000 H 37 S 121 13.0100000 0.033498726390 37 S 122 1.9620000 0.234800801174 37 S 123 0.4446000 0.813682957883 38 S 124 0.1220000 1.000000000000 39 P 125 0.7270000 1.000000000000 H 40 S 126 13.0100000 0.033498726390 40 S 127 1.9620000 0.234800801174 40 S 128 0.4446000 0.813682957883 41 S 129 0.1220000 1.000000000000 42 P 130 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 42 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 95 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 36 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 TOTAL NUMBER OF ATOMS = 9 THE NUCLEAR REPULSION ENERGY IS 161.1082415055 $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 95 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 90 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 90 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 20.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 75675 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 95 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 90 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% ---------------------- 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 91299 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 4560 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 = 1864 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2710 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3754 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7131 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12128 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13693 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7044 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 = 431 II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13296 II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11550 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8180 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6747 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7326 II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12376 II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4235 II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 38 II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2793 II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9369 II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4604 II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9041 II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14040 II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5056 II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6360 II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =13554 II,JST,KST,LST = 34 1 1 1 NREC = 181 INTLOC = 819 II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 9244 II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =13262 II,JST,KST,LST = 37 1 1 1 NREC = 229 INTLOC = 8866 II,JST,KST,LST = 38 1 1 1 NREC = 240 INTLOC =12492 II,JST,KST,LST = 39 1 1 1 NREC = 253 INTLOC = 1496 II,JST,KST,LST = 40 1 1 1 NREC = 285 INTLOC = 7420 II,JST,KST,LST = 41 1 1 1 NREC = 298 INTLOC =10898 II,JST,KST,LST = 42 1 1 1 NREC = 313 INTLOC = 2966 SCHWARZ INEQUALITY TEST SKIPPED 8095 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5250405 351 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 1.45 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 95.48% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 161.1082415055 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 1296 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 99689 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -227.9899140544 -227.9899140544 0.196775467 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -228.5839926937 -0.5940786392 0.148785726 0.068005695 0.000000000 0.000000000 3 2 0 -228.6269715772 -0.0429788835 0.052496817 0.031719680 0.000000000 0.000000000 4 3 0 -228.6425043183 -0.0155327411 0.010585412 0.004777095 0.000000000 0.000000000 5 4 0 -228.6431616969 -0.0006573786 0.003193178 0.003397246 0.000000000 0.000000000 6 5 0 -228.6432965722 -0.0001348752 0.002043577 0.000747848 0.000000000 0.000000000 7 6 0 -228.6433096784 -0.0000131062 0.001180346 0.000292438 0.000000000 0.000000000 8 7 0 -228.6433123386 -0.0000026602 0.000273965 0.000102719 0.000000000 0.000000000 9 8 0 -228.6433125572 -0.0000002186 0.000102108 0.000037626 0.000000000 0.000000000 10 9 0 -228.6433125802 -0.0000000231 0.000021467 0.000010751 0.000000000 0.000000000 11 10 0 -228.6433125825 -0.0000000023 0.000003283 0.000001748 0.000000000 0.000000000 12 11 0 -228.6433125825 -0.0000000001 0.000001148 0.000000423 0.000000000 0.000000000 13 12 0 -228.6433125825 -0.0000000000 0.000000155 0.000000063 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= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -228.6433125825 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.6220 -11.2892 -11.2892 -11.2328 -11.2319 A A A A A 1 C 1 S 0.000150 -0.708499 0.708329 -0.009437 0.009417 2 C 1 S 0.000283 -0.002949 0.002678 -0.000360 0.000265 3 C 1 S 0.002525 0.006625 -0.002240 0.002451 -0.002333 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.000229 0.000533 -0.000692 -0.000032 -0.000073 6 C 1 Z -0.000207 0.000636 -0.000704 -0.000101 -0.000010 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 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-0.198391 0.251899 25 C 2 XX 0.000000 0.417843 -0.428432 -0.137821 -0.109551 26 C 2 YY 0.000000 -0.373648 0.779994 0.194208 0.630988 27 C 2 ZZ 0.000000 -0.044195 -0.351561 -0.056387 -0.521437 28 C 2 XY 0.238919 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ -0.306226 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 -0.096576 0.981142 -0.600396 0.634683 31 C 3 S 0.000000 0.016034 0.038477 -0.126729 0.024265 32 C 3 S 0.000000 0.059176 0.222716 -0.226030 0.006070 33 C 3 S 0.000000 0.781399 3.616533 1.563757 -0.679105 34 C 3 X -0.018534 0.000000 0.000000 0.000000 0.000000 35 C 3 Y 0.000000 0.037155 0.243954 -0.069551 0.050676 36 C 3 Z 0.000000 -0.082427 0.235203 0.146832 -0.214570 37 C 3 X -0.002418 0.000000 0.000000 0.000000 0.000000 38 C 3 Y 0.000000 0.072158 -0.337785 -0.828544 -0.096294 39 C 3 Z 0.000000 -0.284728 -0.831602 -0.524615 0.112996 40 C 3 XX 0.000000 -0.094687 -0.618522 -0.094892 0.176537 41 C 3 YY 0.000000 -0.029538 -0.093039 0.210726 0.151079 42 C 3 ZZ 0.000000 0.124225 0.711561 -0.115834 -0.327616 43 C 3 XY -0.174055 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ 0.068378 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000000 0.073526 1.675593 -0.116905 -0.413038 46 C 4 S 0.000000 0.016034 -0.038477 0.126729 0.024265 47 C 4 S 0.000000 0.059176 -0.222716 0.226030 0.006070 48 C 4 S 0.000000 0.781399 -3.616533 -1.563757 -0.679105 49 C 4 X 0.018534 0.000000 0.000000 0.000000 0.000000 50 C 4 Y 0.000000 -0.037155 0.243954 -0.069551 -0.050676 51 C 4 Z 0.000000 -0.082427 -0.235203 -0.146832 -0.214570 52 C 4 X 0.002418 0.000000 0.000000 0.000000 0.000000 53 C 4 Y 0.000000 -0.072158 -0.337785 -0.828544 0.096294 54 C 4 Z 0.000000 -0.284728 0.831602 0.524615 0.112996 55 C 4 XX 0.000000 -0.094687 0.618522 0.094892 0.176537 56 C 4 YY 0.000000 -0.029538 0.093039 -0.210726 0.151079 57 C 4 ZZ 0.000000 0.124225 -0.711561 0.115834 -0.327616 58 C 4 XY -0.174055 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ -0.068378 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ 0.000000 -0.073526 1.675593 -0.116905 0.413038 61 O 5 S 0.000000 -0.499103 0.000000 0.000000 -0.021599 62 O 5 S 0.000000 -0.983502 0.000000 0.000000 -0.022581 63 O 5 S 0.000000 2.476583 0.000000 0.000000 0.371419 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 O 5 Y 0.000000 0.000000 -0.139390 0.073222 0.000000 66 O 5 Z 0.000000 -0.035955 0.000000 0.000000 0.048880 67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 O 5 Y 0.000000 0.000000 -0.176352 1.404503 0.000000 69 O 5 Z 0.000000 1.003621 0.000000 0.000000 -0.241952 70 O 5 XX 0.000000 -0.990338 0.000000 0.000000 -0.092091 71 O 5 YY 0.000000 0.526246 0.000000 0.000000 0.962434 72 O 5 ZZ 0.000000 0.464091 0.000000 0.000000 -0.870343 73 O 5 XY 1.045287 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 O 5 YZ 0.000000 0.000000 0.066503 1.199128 0.000000 76 H 6 S 0.000000 0.453190 1.037406 -0.203125 -0.671009 77 H 6 S 0.000000 0.081329 -0.009406 -0.160318 -0.061103 78 H 6 X -0.000639 0.000000 0.000000 0.000000 0.000000 79 H 6 Y 0.000000 -0.335352 -0.590719 0.152630 0.278796 80 H 6 Z 0.000000 0.151304 0.294541 0.054136 -0.328889 81 H 7 S 0.000000 0.453190 -1.037406 0.203125 -0.671009 82 H 7 S 0.000000 0.081329 0.009406 0.160318 -0.061103 83 H 7 X 0.000639 0.000000 0.000000 0.000000 0.000000 84 H 7 Y 0.000000 0.335352 -0.590719 0.152630 -0.278796 85 H 7 Z 0.000000 0.151304 -0.294541 -0.054136 -0.328889 86 H 8 S 0.000000 -0.143003 -1.564147 0.070952 0.441066 87 H 8 S 0.000000 -0.005811 -0.038269 0.175403 0.052563 88 H 8 X 0.036924 0.000000 0.000000 0.000000 0.000000 89 H 8 Y 0.000000 0.042537 0.565895 -0.011001 -0.244631 90 H 8 Z 0.000000 0.066873 0.775710 0.036434 -0.142859 91 H 9 S 0.000000 -0.143003 1.564147 -0.070952 0.441066 92 H 9 S 0.000000 -0.005811 0.038269 -0.175403 0.052563 93 H 9 X -0.036924 0.000000 0.000000 0.000000 0.000000 94 H 9 Y 0.000000 -0.042537 0.565895 -0.011001 0.244631 95 H 9 Z 0.000000 0.066873 -0.775710 -0.036434 -0.142859 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.04 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 92.99% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00383 1.87008 2 C 1 S 0.66648 0.48718 3 C 1 S 0.41734 0.27517 4 C 1 X 0.58416 0.53787 5 C 1 Y 0.64565 0.57813 6 C 1 Z 0.71600 0.63672 7 C 1 X 0.42909 0.45882 8 C 1 Y 0.11040 0.28892 9 C 1 Z 0.11321 0.27701 10 C 1 XX 0.02407 0.08567 11 C 1 YY 0.01519 0.19554 12 C 1 ZZ 0.01260 0.19611 13 C 1 XY 0.02391 0.02527 14 C 1 XZ 0.05187 0.05254 15 C 1 YZ 0.00000 0.10461 16 C 2 S 2.00383 1.87008 17 C 2 S 0.66648 0.48718 18 C 2 S 0.41734 0.27517 19 C 2 X 0.58416 0.53787 20 C 2 Y 0.64565 0.57813 21 C 2 Z 0.71600 0.63672 22 C 2 X 0.42909 0.45882 23 C 2 Y 0.11040 0.28892 24 C 2 Z 0.11321 0.27701 25 C 2 XX 0.02407 0.08567 26 C 2 YY 0.01519 0.19554 27 C 2 ZZ 0.01260 0.19611 28 C 2 XY 0.02391 0.02527 29 C 2 XZ 0.05187 0.05254 30 C 2 YZ 0.00000 0.10461 31 C 3 S 2.00441 1.86708 32 C 3 S 0.65026 0.47503 33 C 3 S 0.47592 0.27509 34 C 3 X 0.57546 0.51976 35 C 3 Y 0.71726 0.63445 36 C 3 Z 0.73800 0.65144 37 C 3 X 0.47596 0.48569 38 C 3 Y 0.20045 0.32003 39 C 3 Z 0.17562 0.33157 40 C 3 XX 0.01854 0.08501 41 C 3 YY 0.01047 0.17831 42 C 3 ZZ 0.01194 0.19537 43 C 3 XY 0.01257 0.02820 44 C 3 XZ 0.02368 0.02296 45 C 3 YZ 0.00000 0.06818 46 C 4 S 2.00441 1.86708 47 C 4 S 0.65026 0.47503 48 C 4 S 0.47592 0.27509 49 C 4 X 0.57546 0.51976 50 C 4 Y 0.71726 0.63445 51 C 4 Z 0.73800 0.65144 52 C 4 X 0.47596 0.48569 53 C 4 Y 0.20045 0.32003 54 C 4 Z 0.17562 0.33157 55 C 4 XX 0.01854 0.08501 56 C 4 YY 0.01047 0.17831 57 C 4 ZZ 0.01194 0.19537 58 C 4 XY 0.01257 0.02820 59 C 4 XZ 0.02368 0.02296 60 C 4 YZ 0.00000 0.06818 61 O 5 S 2.00277 1.90396 62 O 5 S 0.83628 0.60317 63 O 5 S 0.91692 0.44769 64 O 5 X 1.01527 0.96942 65 O 5 Y 0.80501 0.73040 66 O 5 Z 1.00911 0.95879 67 O 5 X 0.69942 0.67592 68 O 5 Y 0.41388 0.46515 69 O 5 Z 0.61597 0.62524 70 O 5 XX 0.00297 0.17182 71 O 5 YY 0.00270 0.18638 72 O 5 ZZ 0.00413 0.17854 73 O 5 XY 0.00266 0.00833 74 O 5 XZ 0.01053 0.00247 75 O 5 YZ 0.00000 0.01526 76 H 6 S 0.75575 0.59311 77 H 6 S 0.16543 0.24312 78 H 6 X 0.00692 0.02074 79 H 6 Y 0.01955 0.03744 80 H 6 Z 0.00737 0.01755 81 H 7 S 0.75575 0.59311 82 H 7 S 0.16543 0.24312 83 H 7 X 0.00692 0.02074 84 H 7 Y 0.01955 0.03744 85 H 7 Z 0.00737 0.01755 86 H 8 S 0.75503 0.58623 87 H 8 S 0.18341 0.24694 88 H 8 X 0.00664 0.02007 89 H 8 Y 0.01091 0.02488 90 H 8 Z 0.01584 0.03083 91 H 9 S 0.75503 0.58623 92 H 9 S 0.18341 0.24694 93 H 9 X 0.00664 0.02007 94 H 9 Y 0.01091 0.02488 95 H 9 Z 0.01584 0.03083 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.6782893 2 -0.1742653 4.6782893 3 0.6173349 -0.0829972 4.7794243 4 -0.0829972 0.6173349 0.4820254 4.7794243 5 0.3666514 0.3666514 -0.0678261 -0.0678261 7.7671938 6 0.4337988 0.0014912 -0.0367774 0.0046799 -0.0165331 7 0.0014912 0.4337988 0.0046799 -0.0367774 -0.0165331 8 -0.0335471 0.0070427 0.4285451 -0.0338699 0.0029228 9 0.0070427 -0.0335471 -0.0338699 0.4285451 0.0029228 6 7 8 9 6 0.5707470 7 -0.0002884 0.5707470 8 -0.0020269 -0.0000732 0.6064199 9 -0.0000732 -0.0020269 -0.0035806 0.6064199 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.813799 0.186201 6.069656 -0.069656 2 C 5.813799 0.186201 6.069656 -0.069656 3 C 6.090539 -0.090539 6.138164 -0.138164 4 C 6.090539 -0.090539 6.138164 -0.138164 5 O 8.337624 -0.337624 7.942536 0.057464 6 H 0.955018 0.044982 0.911964 0.088036 7 H 0.955018 0.044982 0.911964 0.088036 8 H 0.971833 0.028167 0.908949 0.091051 9 H 0.971833 0.028167 0.908949 0.091051 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81 2 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81 3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 5 O 3.76 4.56 0.02 0.00 0.00 0.00 0.00 8.34 6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 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 2.184 0.063 1 3 1.357 1.703 1 5 1.362 1.085 1 6 1.074 1.001 2 4 1.357 1.703 2 5 1.362 1.085 2 7 1.074 1.001 3 4 1.432 1.247 3 8 1.074 0.991 4 9 1.074 0.991 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.844 3.844 -0.000 2 C 3.844 3.844 0.000 3 C 3.952 3.952 -0.000 4 C 3.952 3.952 -0.000 5 O 2.260 2.260 0.000 6 H 1.002 1.002 0.000 7 H 1.002 1.002 -0.000 8 H 0.994 0.994 -0.000 9 H 0.994 0.994 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.000200 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.758214 0.758214 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 90.68% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CCL TOTAL NUMBER OF MOS = 90 NUMBER OF OCCUPIED MOS = 18 NUMBER OF FROZEN CORE MOS = 5 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 5 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 90 TOTAL NUMBER OF MOLECULAR ORBITALS = 90 TOTAL NUMBER OF ATOMIC ORBITALS = 95 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 = -266.3012331276 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 40000000 # OF WORDS NEEDED = 36927317 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1738380 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 3.19 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 95.17% 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. 1738380 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, 640523 [AB|CI] TYPE, 894479 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.87 TOTAL CPU TIME = 6.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 95.51% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.7106064973 CONV.: 9.8969E-03 ITER: 2 CCSD CORR. ENERGY: -0.7256460090 CONV.: -8.3953E-03 ITER: 3 CCSD CORR. ENERGY: -0.7274274114 CONV.: -2.7242E-03 ITER: 4 CCSD CORR. ENERGY: -0.7287263831 CONV.: -2.0680E-02 ITER: 5 CCSD CORR. ENERGY: -0.7287682624 CONV.: -2.0539E-02 ITER: 6 CCSD CORR. ENERGY: -0.7295952186 CONV.: -1.8193E-02 ITER: 7 CCSD CORR. ENERGY: -0.7320624654 CONV.: -9.9772E-03 ITER: 8 CCSD CORR. ENERGY: -0.7344007307 CONV.: -2.2596E-03 ITER: 9 CCSD CORR. ENERGY: -0.7349390902 CONV.: -1.9330E-04 ITER: 10 CCSD CORR. ENERGY: -0.7349697948 CONV.: -6.6302E-05 ITER: 11 CCSD CORR. ENERGY: -0.7349697378 CONV.: -2.8461E-05 ITER: 12 CCSD CORR. ENERGY: -0.7349737111 CONV.: 1.4598E-05 ITER: 13 CCSD CORR. ENERGY: -0.7349724748 CONV.: -3.7827E-06 ITER: 14 CCSD CORR. ENERGY: -0.7349725775 CONV.: -1.4838E-06 ITER: 15 CCSD CORR. ENERGY: -0.7349726073 CONV.: -6.7179E-07 ITER: 16 CCSD CORR. ENERGY: -0.7349726380 CONV.: -2.8093E-07 ITER: 17 CCSD CORR. ENERGY: -0.7349726573 CONV.: -1.0142E-07 ITER: 18 CCSD CORR. ENERGY: -0.7349726572 CONV.: -7.0109E-08 ITER: 19 CCSD CORR. ENERGY: -0.7349726589 CONV.: -7.0109E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.7074503598 CCSD CORRELATION ENERGY: -0.7349726589 T1 DIAGNOSTIC = 0.01344521 NORM OF THE T1 VECTOR= 0.06855739 NORM OF THE T2 VECTOR= 0.47006635 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.031112 FOR I= 12 -> A= 19 T1 AMPLITUDE IS -0.031078 FOR I= 17 -> A= 19 T1 AMPLITUDE IS 0.023379 FOR I= 18 -> A= 34 T1 AMPLITUDE IS -0.013899 FOR I= 18 -> A= 23 T1 AMPLITUDE IS 0.013389 FOR I= 18 -> A= 51 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.086770 FOR I,J= 18 18 -> A,B= 19 19 T2 AMPLITUDE IS -0.053077 FOR I,J= 18 18 -> A,B= 23 23 T2 AMPLITUDE IS 0.052113 FOR I,J= 17 18 -> A,B= 19 23 T2 AMPLITUDE IS -0.050141 FOR I,J= 17 17 -> A,B= 23 23 T2 AMPLITUDE IS -0.048187 FOR I,J= 17 17 -> A,B= 19 19 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 = 31.48 TOTAL CPU TIME = 38.1 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.6 SECONDS, CPU UTILIZATION IS 98.58% SUMMARY OF RESULTS REFERENCE ENERGY: -228.6433125825 MBPT(2) ENERGY: -229.3507629423 CORR.E= -0.7074503598 CCSD ENERGY: -229.3782852414 CORR.E= -0.7349726589 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 0.034871986 2 0.007275660 3 0.003488687 4 0.001194820 5 0.000448671 6 0.000226092 7 0.000090706 8 0.000025190 9 0.000009228 10 0.000005023 11 0.000001653 12 0.000000547 13 0.000000225 14 0.000000127 15 0.000000043 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.0810232857 FOR I,J -> A,B = 13 13 14 14 MEMORY USAGE BY DAVPR: 8735977 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY D.M. CALC.: 3966500 NEEDED, 39999915 AVAILABLE GROUND STATE CCSD PROPERTIES ---------------------------- X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- --------------------------------------------------------------------- CCSD DIPOLE MOM. 0.000000000 0.000000000 0.197696360 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9843 1.9779 1.9738 1.9657 1.9655 1.9672 1.9616 1.9544 1.9591 1.9590 1.9545 1.9351 1.9182 0.0733 0.0222 0.0204 0.0185 0.0527 0.0245 0.0321 0.0342 0.0253 0.0201 0.0091 0.0001 0.0089 0.0096 0.0083 0.0088 0.0074 0.0033 0.0124 0.0085 0.0007 0.0002 0.0002 0.0006 0.0155 0.0004 0.0066 0.0057 0.0046 0.0047 0.0070 0.0036 0.0044 0.0034 0.0129 0.0067 0.0053 0.0023 0.0013 0.0002 0.0014 0.0027 0.0037 0.0020 0.0009 0.0003 0.0010 0.0019 0.0011 0.0008 0.0013 0.0011 0.0007 0.0032 0.0006 0.0031 0.0006 0.0002 0.0005 0.0007 0.0015 0.0005 0.0001 0.0003 0.0003 0.0003 0.0015 0.0022 0.0017 0.0001 0.0001 0.0012 THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 25.48 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 0.52 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 0.000150 -0.708499 0.708329 -0.009437 0.009417 2 C 1 S 0.000283 -0.002949 0.002678 -0.000360 0.000265 3 C 1 S 0.002525 0.006625 -0.002240 0.002451 -0.002333 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.000229 0.000533 -0.000692 -0.000032 -0.000073 6 C 1 Z -0.000207 0.000636 -0.000704 -0.000101 -0.000010 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y -0.001583 -0.001378 -0.001558 -0.000879 0.000906 9 C 1 Z 0.000266 0.002491 0.000559 0.001262 -0.000786 10 C 1 XX -0.000104 0.000468 -0.000637 0.000194 -0.000285 11 C 1 YY 0.000051 -0.000298 0.000524 -0.000128 0.000279 12 C 1 ZZ 0.000052 -0.000170 0.000112 -0.000066 0.000006 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 -0.000343 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51 C 4 Z 0.000191 0.000044 0.000016 0.000013 -0.000040 52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 4 Y -0.000482 -0.000775 -0.000512 0.000086 -0.001972 54 C 4 Z 0.000906 -0.002380 0.000434 0.001161 0.001400 55 C 4 XX -0.000027 0.000217 0.000268 -0.000213 -0.000751 56 C 4 YY 0.000112 -0.000071 0.000003 -0.000191 0.000309 57 C 4 ZZ -0.000085 -0.000146 -0.000271 0.000404 0.000443 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 -0.000013 0.000421 0.000233 -0.000213 -0.000757 61 O 5 S 1.001399 0.000000 0.000433 0.000066 0.000000 62 O 5 S 0.002086 0.000000 0.001195 0.000103 0.000000 63 O 5 S -0.006725 0.000000 -0.003080 -0.000685 0.000000 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 O 5 Y 0.000000 -0.000392 0.000000 0.000000 -0.000002 66 O 5 Z 0.001531 0.000000 0.000250 0.000048 0.000000 67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 O 5 Y 0.000000 0.001378 0.000000 0.000000 0.000310 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-0.208113 0.127799 -0.179576 0.595620 82 H 7 S -0.784322 -1.077698 -0.330079 -1.702302 1.714364 83 H 7 X -0.000000 0.000000 0.000000 -0.000000 -0.000000 84 H 7 Y 0.558951 0.137400 0.171889 -0.421859 0.650856 85 H 7 Z -0.188265 -0.320273 -0.246821 0.080043 0.350213 86 H 8 S 0.265284 0.375939 -0.219403 -0.407546 -0.442411 87 H 8 S 0.003064 1.139521 0.017141 -0.674322 -1.462234 88 H 8 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000 89 H 8 Y -0.475510 0.014917 0.185850 0.148922 0.445761 90 H 8 Z 0.094977 -0.137895 -0.224485 0.558726 0.394077 91 H 9 S -0.265284 0.375939 0.219403 -0.407546 0.442411 92 H 9 S -0.003064 1.139521 -0.017141 -0.674322 1.462234 93 H 9 X 0.000000 -0.000000 -0.000000 0.000000 0.000000 94 H 9 Y -0.475510 -0.014917 0.185850 -0.148922 0.445761 95 H 9 Z -0.094977 -0.137895 0.224485 0.558726 -0.394077 86 87 88 89 90 0.0002 0.0001 0.0001 0.0001 0.0001 A A A A A 1 C 1 S -0.150878 0.400641 0.079962 -0.117241 0.245647 2 C 1 S -0.246178 0.709873 0.195532 -0.118394 0.359729 3 C 1 S 4.200280 -8.301311 2.567775 4.457497 -6.963918 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.023838 -0.073987 0.035064 0.113981 -0.230934 6 C 1 Z 0.038887 -0.231290 0.033405 -0.166971 -0.044889 7 C 1 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 C 1 Y -1.391293 4.301869 -3.834404 -0.028757 1.820237 9 C 1 Z 2.672907 -4.901432 -0.792102 0.386079 -2.282365 10 C 1 XX -0.243631 0.237647 -0.155409 -0.555679 0.523529 11 C 1 YY -0.006128 -0.008196 0.053177 0.505392 -0.453335 12 C 1 ZZ 0.249759 -0.229451 0.102232 0.050287 -0.070194 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 -0.120001 0.002240 0.009557 -0.299942 0.574142 16 C 2 S -0.150878 -0.400641 -0.079962 -0.117241 -0.245647 17 C 2 S -0.246178 -0.709873 -0.195532 -0.118394 -0.359729 18 C 2 S 4.200280 8.301311 -2.567775 4.457497 6.963918 19 C 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 C 2 Y 0.023838 -0.073987 0.035064 -0.113981 -0.230934 21 C 2 Z 0.038887 0.231290 -0.033405 -0.166971 0.044889 22 C 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000 23 C 2 Y 1.391293 4.301869 -3.834404 0.028757 1.820237 24 C 2 Z 2.672907 4.901432 0.792102 0.386079 2.282365 25 C 2 XX -0.243631 -0.237647 0.155409 -0.555679 -0.523529 26 C 2 YY -0.006128 0.008196 -0.053177 0.505392 0.453335 27 C 2 ZZ 0.249759 0.229451 -0.102232 0.050287 0.070194 28 C 2 XY 0.000000 -0.000000 -0.000000 0.000000 -0.000000 29 C 2 XZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 C 2 YZ 0.120001 0.002240 0.009557 0.299942 0.574142 31 C 3 S 0.303146 -0.364482 0.416762 0.158535 -0.358955 32 C 3 S 0.569054 -0.614544 0.710004 0.250432 -0.522484 33 C 3 S -2.939468 10.639311 -8.993960 -2.748101 10.256320 34 C 3 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 35 C 3 Y -0.029526 -0.065475 0.025600 -0.185365 0.123737 36 C 3 Z 0.322839 0.000761 0.042440 -0.028347 0.143848 37 C 3 X -0.000000 0.000000 0.000000 0.000000 0.000000 38 C 3 Y 0.283167 -2.436979 7.393507 -0.478687 -1.781000 39 C 3 Z 3.151401 -7.618039 1.694076 0.862913 -3.334536 40 C 3 XX 0.171743 -0.269617 0.354504 0.321056 -0.740880 41 C 3 YY -0.023732 0.110363 -0.307725 0.006015 0.157158 42 C 3 ZZ -0.148011 0.159254 -0.046779 -0.327071 0.583723 43 C 3 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000 44 C 3 XZ 0.000000 -0.000000 -0.000000 -0.000000 0.000000 45 C 3 YZ 0.348204 -0.063642 0.063051 -0.186271 0.753806 46 C 4 S 0.303146 0.364482 -0.416762 0.158535 0.358955 47 C 4 S 0.569054 0.614544 -0.710004 0.250432 0.522484 48 C 4 S -2.939468 -10.639311 8.993960 -2.748101 -10.256320 49 C 4 X -0.000000 -0.000000 0.000000 0.000000 0.000000 50 C 4 Y 0.029526 -0.065475 0.025600 0.185365 0.123737 51 C 4 Z 0.322839 -0.000761 -0.042440 -0.028347 -0.143848 52 C 4 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000 53 C 4 Y -0.283167 -2.436979 7.393507 0.478687 -1.781000 54 C 4 Z 3.151401 7.618039 -1.694076 0.862913 3.334536 55 C 4 XX 0.171743 0.269617 -0.354504 0.321056 0.740880 56 C 4 YY -0.023732 -0.110363 0.307725 0.006015 -0.157158 57 C 4 ZZ -0.148011 -0.159254 0.046779 -0.327071 -0.583723 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 -0.348204 -0.063642 0.063051 0.186271 0.753806 61 O 5 S 0.011944 -0.000000 -0.000000 0.352715 -0.000000 62 O 5 S 0.009972 -0.000000 -0.000000 0.656849 -0.000000 63 O 5 S -0.486184 0.000000 0.000000 -2.348035 0.000000 64 O 5 X -0.000000 -0.000000 -0.000000 0.000000 0.000000 65 O 5 Y 0.000000 0.172389 0.177373 -0.000000 0.004527 66 O 5 Z 0.073728 0.000000 -0.000000 0.021546 -0.000000 67 O 5 X 0.000000 0.000000 0.000000 -0.000000 -0.000000 68 O 5 Y -0.000000 -0.144999 -1.948844 0.000000 0.303592 69 O 5 Z -0.658315 0.000000 0.000000 -0.869537 0.000000 70 O 5 XX -0.028208 -0.000000 -0.000000 0.125493 -0.000000 71 O 5 YY 0.027529 0.000000 0.000000 -0.024317 -0.000000 72 O 5 ZZ 0.000679 0.000000 0.000000 -0.101177 0.000000 73 O 5 XY -0.000000 0.000000 0.000000 -0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000 75 O 5 YZ -0.000000 0.095322 -0.126261 0.000000 0.046817 76 H 6 S -0.023057 -0.241615 0.207259 -0.643662 0.597255 77 H 6 S 0.717690 -2.458411 0.870871 -1.438930 0.163916 78 H 6 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000 79 H 6 Y 0.013065 0.239345 0.283745 0.771095 -0.625126 80 H 6 Z -0.217031 0.149469 0.188218 -0.395461 0.405724 81 H 7 S -0.023057 0.241615 -0.207259 -0.643662 -0.597255 82 H 7 S 0.717690 2.458411 -0.870871 -1.438930 -0.163916 83 H 7 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 84 H 7 Y -0.013065 0.239345 0.283745 -0.771095 -0.625126 85 H 7 Z -0.217031 -0.149469 -0.188218 -0.395461 -0.405724 86 H 8 S -0.228620 0.300378 -0.136337 0.382676 -0.851572 87 H 8 S -1.960952 2.747280 -2.038825 0.434043 -0.159889 88 H 8 X -0.000000 0.000000 0.000000 0.000000 -0.000000 89 H 8 Y 0.544108 -0.207350 -0.380524 -0.173207 0.595209 90 H 8 Z 0.358652 0.107872 0.313928 -0.364247 0.769328 91 H 9 S -0.228620 -0.300378 0.136337 0.382676 0.851572 92 H 9 S -1.960952 -2.747280 2.038825 0.434043 0.159889 93 H 9 X -0.000000 -0.000000 0.000000 0.000000 0.000000 94 H 9 Y -0.544108 -0.207350 -0.380524 0.173207 0.595209 95 H 9 Z 0.358652 -0.107872 -0.313928 -0.364247 -0.769328 ... END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 22.91 TOTAL CPU TIME = 61.0 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 61.8 SECONDS, CPU UTILIZATION IS 98.63% 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= -229.3782852414 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 -0.025356, TOTAL E= -229.4036412228 GROUND STATE CR-CC(2,3),B CORRECTION -0.024007, TOTAL E= -229.4022919444 GROUND STATE CR-CC(2,3),C CORRECTION -0.029238, TOTAL E= -229.4075232310 GROUND STATE CR-CC(2,3),D CORRECTION -0.029211, TOTAL E= -229.4074963565 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 -0.018022, TOTAL E= -229.3963072618 GROUND STATE CR-CCSD(T)IB CORRECTION -0.016991, TOTAL E= -229.3952763911 GROUND STATE CR-CCSD(T)IC CORRECTION -0.020974, TOTAL E= -229.3992591241 GROUND STATE CR-CCSD(T)ID CORRECTION -0.020953, TOTAL E= -229.3992383353 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019288, TOTAL E= -229.3975727516 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018255, TOTAL E= -229.3965400882 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.022244, TOTAL E= -229.4005297335 GROUND STATE CR-CCSD(T)IID CORRECTION -0.022224, TOTAL E= -229.4005089082 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: -229.3782852414 CORR.E= -0.7349726589 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -229.4036412228 CORR.E= -0.7603286403 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -229.4074963565 CORR.E= -0.7641837740 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 56.8 .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 56.79 TOTAL CPU TIME = 117.8 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 118.7 SECONDS, CPU UTILIZATION IS 99.22% -------------------------------------- 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 2.00382 1.87022 2 C 1 S 0.67695 0.49258 3 C 1 S 0.41152 0.27361 4 C 1 X 0.62867 0.57692 5 C 1 Y 0.65268 0.58010 6 C 1 Z 0.71494 0.63378 7 C 1 X 0.41437 0.44165 8 C 1 Y 0.10910 0.28704 9 C 1 Z 0.12675 0.27926 10 C 1 XX 0.02626 0.09076 11 C 1 YY 0.01812 0.19365 12 C 1 ZZ 0.01688 0.19426 13 C 1 XY 0.02510 0.02827 14 C 1 XZ 0.05167 0.05316 15 C 1 YZ 0.00000 0.10586 16 C 2 S 2.00382 1.87022 17 C 2 S 0.67695 0.49258 18 C 2 S 0.41152 0.27361 19 C 2 X 0.62867 0.57692 20 C 2 Y 0.65268 0.58010 21 C 2 Z 0.71494 0.63378 22 C 2 X 0.41437 0.44165 23 C 2 Y 0.10910 0.28704 24 C 2 Z 0.12675 0.27926 25 C 2 XX 0.02626 0.09076 26 C 2 YY 0.01812 0.19365 27 C 2 ZZ 0.01688 0.19426 28 C 2 XY 0.02510 0.02827 29 C 2 XZ 0.05167 0.05316 30 C 2 YZ 0.00000 0.10586 31 C 3 S 2.00440 1.86718 32 C 3 S 0.66256 0.48038 33 C 3 S 0.45084 0.27218 34 C 3 X 0.60427 0.54427 35 C 3 Y 0.71519 0.62978 36 C 3 Z 0.73717 0.64716 37 C 3 X 0.44114 0.45709 38 C 3 Y 0.20012 0.31775 39 C 3 Z 0.16283 0.32854 40 C 3 XX 0.02054 0.09002 41 C 3 YY 0.01322 0.17685 42 C 3 ZZ 0.01593 0.19370 43 C 3 XY 0.01493 0.03183 44 C 3 XZ 0.02717 0.02658 45 C 3 YZ 0.00000 0.07239 46 C 4 S 2.00440 1.86718 47 C 4 S 0.66256 0.48038 48 C 4 S 0.45084 0.27218 49 C 4 X 0.60427 0.54427 50 C 4 Y 0.71519 0.62978 51 C 4 Z 0.73717 0.64716 52 C 4 X 0.44114 0.45709 53 C 4 Y 0.20012 0.31775 54 C 4 Z 0.16283 0.32854 55 C 4 XX 0.02054 0.09002 56 C 4 YY 0.01322 0.17685 57 C 4 ZZ 0.01593 0.19370 58 C 4 XY 0.01493 0.03183 59 C 4 XZ 0.02717 0.02658 60 C 4 YZ 0.00000 0.07239 61 O 5 S 2.00278 1.90420 62 O 5 S 0.85152 0.61017 63 O 5 S 0.87582 0.44197 64 O 5 X 0.99272 0.94428 65 O 5 Y 0.81435 0.73612 66 O 5 Z 0.99901 0.94710 67 O 5 X 0.65389 0.64419 68 O 5 Y 0.37914 0.44893 69 O 5 Z 0.59409 0.61448 70 O 5 XX 0.00690 0.17375 71 O 5 YY 0.00640 0.18656 72 O 5 ZZ 0.00805 0.17923 73 O 5 XY 0.00654 0.01238 74 O 5 XZ 0.01321 0.00654 75 O 5 YZ 0.00000 0.01934 76 H 6 S 0.74892 0.58626 77 H 6 S 0.18388 0.24787 78 H 6 X 0.00872 0.02335 79 H 6 Y 0.01801 0.03920 80 H 6 Z 0.00823 0.02002 81 H 7 S 0.74892 0.58626 82 H 7 S 0.18388 0.24787 83 H 7 X 0.00872 0.02335 84 H 7 Y 0.01801 0.03920 85 H 7 Z 0.00823 0.02002 86 H 8 S 0.74717 0.57854 87 H 8 S 0.20090 0.25045 88 H 8 X 0.00837 0.02216 89 H 8 Y 0.01118 0.02732 90 H 8 Z 0.01528 0.03338 91 H 9 S 0.74717 0.57854 92 H 9 S 0.20090 0.25045 93 H 9 X 0.00837 0.02216 94 H 9 Y 0.01118 0.02732 95 H 9 Z 0.01528 0.03338 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8859064 2 -0.1880491 4.8859064 3 0.4898293 -0.0452466 4.9709279 4 -0.0452466 0.4898293 0.3984589 4.9709279 5 0.3640904 0.3640904 -0.0654573 -0.0654573 7.6358302 6 0.3987123 0.0017922 -0.0399206 0.0057419 -0.0177298 7 0.0017922 0.3987123 0.0057419 -0.0399206 -0.0177298 8 -0.0387427 0.0085297 0.3935020 -0.0375421 0.0033943 9 0.0085297 -0.0387427 -0.0375421 0.3935020 0.0033943 6 7 8 9 6 0.6221778 7 -0.0003717 0.6221778 8 -0.0025190 -0.0001137 0.6607245 9 -0.0001137 -0.0025190 -0.0043302 0.6607245 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.876822 0.123178 6.101124 -0.101124 2 C 5.876822 0.123178 6.101124 -0.101124 3 C 6.070293 -0.070293 6.135693 -0.135693 4 C 6.070293 -0.070293 6.135693 -0.135693 5 O 8.204425 -0.204425 7.869235 0.130765 6 H 0.967769 0.032231 0.916707 0.083293 7 H 0.967769 0.032231 0.916707 0.083293 8 H 0.982903 0.017097 0.911858 0.088142 9 H 0.982903 0.017097 0.911858 0.088142 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.09 2.65 0.14 0.00 0.00 0.00 0.00 5.88 2 C 3.09 2.65 0.14 0.00 0.00 0.00 0.00 5.88 3 C 3.12 2.86 0.09 0.00 0.00 0.00 0.00 6.07 4 C 3.12 2.86 0.09 0.00 0.00 0.00 0.00 6.07 5 O 3.73 4.43 0.04 0.00 0.00 0.00 0.00 8.20 6 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 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 2.184 0.050 1 3 1.357 1.534 1 5 1.362 1.076 1 6 1.074 0.947 2 4 1.357 1.534 2 5 1.362 1.076 2 7 1.074 0.947 3 4 1.432 1.199 3 8 1.074 0.935 4 9 1.074 0.935 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.971 3.613 0.358 2 C 3.971 3.613 0.358 3 C 4.055 3.698 0.356 4 C 4.055 3.698 0.356 5 O 2.626 2.254 0.372 6 H 1.014 0.951 0.063 7 H 1.014 0.951 0.063 8 H 1.004 0.940 0.064 9 H 1.004 0.940 0.064 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.000200 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000000 0.502498 0.502498 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 117.8 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 118.7 SECONDS, CPU UTILIZATION IS 99.19% 36927317 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:36:34 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 110.644 + 7.142 = 117.786 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-5.local were: -rw-rw-r-- 1 scemama scemama 491816 Jul 26 16:36 /state/partition1/1174834/furan.dat -rw-rw-r-- 1 scemama scemama 993 Jul 26 16:34 /state/partition1/1174834/furan.F05 -rw-rw-r-- 1 scemama scemama 63185616 Jul 26 16:34 /state/partition1/1174834/furan.F08 -rw-rw-r-- 1 scemama scemama 20911104 Jul 26 16:34 /state/partition1/1174834/furan.F09 -rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:36 /state/partition1/1174834/furan.F10 -rw-rw-r-- 1 scemama scemama 4015616 Jul 26 16:35 /state/partition1/1174834/furan.F70 -rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:35 /state/partition1/1174834/furan.F71 -rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:34 /state/partition1/1174834/furan.F72 -rw-rw-r-- 1 scemama scemama 52416 Jul 26 16:35 /state/partition1/1174834/furan.F73 -rw-rw-r-- 1 scemama scemama 98122752 Jul 26 16:35 /state/partition1/1174834/furan.F74 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:34 /state/partition1/1174834/furan.F75 -rw-rw-r-- 1 scemama scemama 6327360 Jul 26 16:35 /state/partition1/1174834/furan.F76 -rw-rw-r-- 1 scemama scemama 194088960 Jul 26 16:35 /state/partition1/1174834/furan.F77 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F80 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F81 -rw-rw-r-- 1 scemama scemama 7008768 Jul 26 16:35 /state/partition1/1174834/furan.F82 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F83 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F84 -rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:35 /state/partition1/1174834/furan.F85 -rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:35 /state/partition1/1174834/furan.F86 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F87 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F88 -rw-rw-r-- 1 scemama scemama 7016256 Jul 26 16:35 /state/partition1/1174834/furan.F89 -rw-rw-r-- 1 scemama scemama 663552 Jul 26 16:35 /state/partition1/1174834/furan.F90 -rw-rw-r-- 1 scemama scemama 2156544 Jul 26 16:35 /state/partition1/1174834/furan.F91 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F92 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F93 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F94 -rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174834/furan.F95 -rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174834/furan.F96 -rw-rw-r-- 1 scemama scemama 14032512 Jul 26 16:35 /state/partition1/1174834/furan.F97 -rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174834/furan.F98 -rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174834/furan.F99