----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-6.local under operating system Linux at Mon Jul 26 16:34:41 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/partition1/1174835 GAMESS supplementary output files will be written to /state/partition1/1174835 Copying input file imidazole.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 imidazole ****************************************************** * 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 16:34:42 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 0.22047002 1.09013818 0.00000000 INPUT CARD>C 6.0 -0.80762172 -0.85908302 0.00000000 INPUT CARD>C 6.0 0.55119348 -1.02135132 0.00000000 INPUT CARD>N 7.0 -1.00726640 0.50226832 0.00000000 INPUT CARD>N 7.0 1.18649703 0.20152884 0.00000000 INPUT CARD>H 1.0 0.34661972 2.15771096 0.00000000 INPUT CARD>H 1.0 -1.89181141 0.97423200 0.00000000 INPUT CARD>H 1.0 -1.62120791 -1.55873998 0.00000000 INPUT CARD>H 1.0 1.10425494 -1.94208619 0.00000000 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 0.4166279263 2.0600624490 0.0000000000 C 6.0 -1.5261837525 -1.6234315085 0.0000000000 C 6.0 1.0416046434 -1.9300741320 0.0000000000 N 7.0 -1.9034574926 0.9491494971 0.0000000000 N 7.0 2.2421542719 0.3808342862 0.0000000000 H 1.0 0.6550162927 4.0774824751 0.0000000000 H 1.0 -3.5750051853 1.8410315285 0.0000000000 H 1.0 -3.0636387190 -2.9455914483 0.0000000000 H 1.0 2.0867392572 -3.6700107436 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 N 5 N 1 C 0.0000000 2.2037323 * 2.1372332 * 1.3612229 * 1.3125680 * 2 C 2.2037323 * 0.0000000 1.3684699 * 1.3759126 * 2.2586295 * 3 C 2.1372332 * 1.3684699 * 0.0000000 2.1794986 * 1.3780590 * 4 N 1.3612229 * 1.3759126 * 2.1794986 * 0.0000000 2.2142814 * 5 N 1.3125680 * 2.2586295 * 1.3780590 * 2.2142814 * 0.0000000 6 H 1.0750002 * 3.2300649 3.1856377 2.1385738 * 2.1288594 * 7 H 2.1154591 * 2.1299087 * 3.1544612 1.0025815 * 3.1738073 8 H 3.2261948 1.0730528 * 2.2378817 * 2.1505068 * 3.3138729 9 H 3.1583952 2.1973093 * 1.0740715 * 3.2300761 2.1451921 * 6 H 7 H 8 H 9 H 1 C 1.0750002 * 2.1154591 * 3.2261948 3.1583952 2 C 3.2300649 2.1299087 * 1.0730528 * 2.1973093 * 3 C 3.1856377 3.1544612 2.2378817 * 1.0740715 * 4 N 2.1385738 * 1.0025815 * 2.1505068 * 3.2300761 5 N 2.1288594 * 3.1738073 3.3138729 2.1451921 * 6 H 0.0000000 2.5320340 * 4.2052768 4.1692143 7 H 2.5320340 * 0.0000000 2.5473856 * 4.1810675 8 H 4.2052768 2.5473856 * 0.0000000 2.7522903 * 9 H 4.1692143 4.1810675 2.7522903 * 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 N 19 S 67 9046.0000000 0.000699617413 19 S 68 1357.0000000 0.005386054630 19 S 69 309.3000000 0.027391021189 19 S 70 87.7300000 0.103150591982 19 S 71 28.5600000 0.278570663317 19 S 72 10.2100000 0.448294849454 19 S 73 3.8380000 0.278085928395 19 S 74 0.7466000 0.015431561233 20 S 75 9046.0000000 -0.000304990096 20 S 76 1357.0000000 -0.002408026379 20 S 77 309.3000000 -0.011944448725 20 S 78 87.7300000 -0.048925992909 20 S 79 28.5600000 -0.134472724725 20 S 80 10.2100000 -0.315112577700 20 S 81 3.8380000 -0.242857832550 20 S 82 0.7466000 1.094382206854 21 S 83 0.2248000 1.000000000000 22 P 84 13.5500000 0.058905676772 22 P 85 2.9170000 0.320461106714 22 P 86 0.7973000 0.753042061792 23 P 87 0.2185000 1.000000000000 24 D 88 0.8170000 1.000000000000 N 25 S 89 9046.0000000 0.000699617413 25 S 90 1357.0000000 0.005386054630 25 S 91 309.3000000 0.027391021189 25 S 92 87.7300000 0.103150591982 25 S 93 28.5600000 0.278570663317 25 S 94 10.2100000 0.448294849454 25 S 95 3.8380000 0.278085928395 25 S 96 0.7466000 0.015431561233 26 S 97 9046.0000000 -0.000304990096 26 S 98 1357.0000000 -0.002408026379 26 S 99 309.3000000 -0.011944448725 26 S 100 87.7300000 -0.048925992909 26 S 101 28.5600000 -0.134472724725 26 S 102 10.2100000 -0.315112577700 26 S 103 3.8380000 -0.242857832550 26 S 104 0.7466000 1.094382206854 27 S 105 0.2248000 1.000000000000 28 P 106 13.5500000 0.058905676772 28 P 107 2.9170000 0.320461106714 28 P 108 0.7973000 0.753042061792 29 P 109 0.2185000 1.000000000000 30 D 110 0.8170000 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 163.5043614881 $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 22.22% ------------- 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 27.27% ---------------------- 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= 0.00 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 = 2363 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3800 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5537 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11902 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6297 II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7023 II,JST,KST,LST = 14 1 1 1 NREC = 5 INTLOC = 374 II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 9670 II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 4966 II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 8759 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 6624 II,JST,KST,LST = 19 1 1 1 NREC = 19 INTLOC = 4873 II,JST,KST,LST = 20 1 1 1 NREC = 21 INTLOC = 1984 II,JST,KST,LST = 21 1 1 1 NREC = 23 INTLOC = 1140 II,JST,KST,LST = 22 1 1 1 NREC = 25 INTLOC = 2412 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC =10437 II,JST,KST,LST = 24 1 1 1 NREC = 39 INTLOC = 6694 II,JST,KST,LST = 25 1 1 1 NREC = 59 INTLOC = 1647 II,JST,KST,LST = 26 1 1 1 NREC = 63 INTLOC = 4384 II,JST,KST,LST = 27 1 1 1 NREC = 67 INTLOC =10955 II,JST,KST,LST = 28 1 1 1 NREC = 72 INTLOC = 6193 II,JST,KST,LST = 29 1 1 1 NREC = 86 INTLOC =10795 II,JST,KST,LST = 30 1 1 1 NREC = 103 INTLOC = 1054 II,JST,KST,LST = 31 1 1 1 NREC = 142 INTLOC = 7867 II,JST,KST,LST = 32 1 1 1 NREC = 150 INTLOC = 9204 II,JST,KST,LST = 33 1 1 1 NREC = 159 INTLOC = 1401 II,JST,KST,LST = 34 1 1 1 NREC = 184 INTLOC = 3292 II,JST,KST,LST = 35 1 1 1 NREC = 194 INTLOC = 82 II,JST,KST,LST = 36 1 1 1 NREC = 204 INTLOC = 4297 II,JST,KST,LST = 37 1 1 1 NREC = 234 INTLOC = 2785 II,JST,KST,LST = 38 1 1 1 NREC = 245 INTLOC = 9031 II,JST,KST,LST = 39 1 1 1 NREC = 257 INTLOC =13553 II,JST,KST,LST = 40 1 1 1 NREC = 291 INTLOC = 6070 II,JST,KST,LST = 41 1 1 1 NREC = 304 INTLOC = 9637 II,JST,KST,LST = 42 1 1 1 NREC = 319 INTLOC = 2549 SCHWARZ INEQUALITY TEST SKIPPED 6267 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5339848 356 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 1.46 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 94.30% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 163.5043614881 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 -224.1005426146 -224.1005426146 0.275922782 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -224.7180664007 -0.6175237860 0.257280727 0.083920448 0.000000000 0.000000000 3 2 0 -224.7722956599 -0.0542292593 0.080200935 0.064008596 0.000000000 0.000000000 4 3 0 -224.8341643748 -0.0618687148 0.009952379 0.005143059 0.000000000 0.000000000 5 4 0 -224.8352137417 -0.0010493670 0.005600337 0.003063818 0.000000000 0.000000000 6 5 0 -224.8353471250 -0.0001333832 0.001094957 0.000940142 0.000000000 0.000000000 7 6 0 -224.8353553893 -0.0000082644 0.000425958 0.000191599 0.000000000 0.000000000 8 7 0 -224.8353564176 -0.0000010283 0.000324426 0.000125552 0.000000000 0.000000000 9 8 0 -224.8353566890 -0.0000002714 0.000080367 0.000040524 0.000000000 0.000000000 10 9 0 -224.8353567208 -0.0000000318 0.000030396 0.000010015 0.000000000 0.000000000 11 10 0 -224.8353567246 -0.0000000038 0.000008309 0.000003449 0.000000000 0.000000000 12 11 0 -224.8353567250 -0.0000000004 0.000001907 0.000000924 0.000000000 0.000000000 13 12 0 -224.8353567250 -0.0000000000 0.000000851 0.000000269 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 -224.8353567250 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.6218 -15.5414 -11.2957 -11.2616 -11.2417 A A A A A 1 C 1 S 0.000120 0.000170 1.001861 0.000572 0.000211 2 C 1 S 0.000113 0.000126 0.003904 0.000101 0.000069 3 C 1 S 0.002699 0.002766 -0.001881 0.002527 0.002296 4 C 1 X -0.000153 -0.000053 -0.000715 -0.000083 -0.000029 5 C 1 Y -0.000035 0.000021 -0.000367 -0.000122 -0.000157 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 1 X -0.000918 0.000389 -0.000591 0.000128 -0.000666 8 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-0.432945 -1.173499 -0.800130 -0.700293 -1.058915 4 C 1 X -0.565779 -0.092811 -0.505725 0.165460 -0.067924 5 C 1 Y -0.135497 0.670719 0.235206 -0.232105 -0.218574 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 1 X -0.256437 -0.307612 -0.396993 0.066651 0.289212 8 C 1 Y 0.023948 0.365646 0.262450 0.017625 -0.114037 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX 0.069515 -0.452933 0.075789 0.703295 0.560129 11 C 1 YY -0.167778 0.259001 -0.178588 -0.911418 -0.871493 12 C 1 ZZ 0.098263 0.193932 0.102798 0.208123 0.311364 13 C 1 XY -0.143355 -0.167432 0.996938 -0.284641 -0.293422 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.175859 0.173900 -0.022288 0.010182 -0.076454 17 C 2 S 0.469624 0.362353 -0.124742 0.109751 -0.259733 18 C 2 S 2.976893 -0.107305 -1.023579 0.755250 -1.902429 19 C 2 X 0.101584 0.297575 0.224037 -0.385324 0.169051 20 C 2 Y -0.190698 0.330184 -0.396339 -0.127359 0.186399 21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 2 X 0.877509 -0.018653 -0.297681 0.158201 -0.093039 23 C 2 Y 1.037821 0.040830 -0.775013 -0.597278 -0.050281 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 2 XX 0.991982 -0.362366 0.429776 0.282873 -0.346754 26 C 2 YY -0.508532 0.259090 -0.588044 0.057592 -0.124559 27 C 2 ZZ -0.483450 0.103276 0.158268 -0.340465 0.471313 28 C 2 XY 0.193366 -0.038851 0.117043 1.056121 -1.272574 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 3 S -0.315552 0.098030 -0.009772 -0.110483 0.008238 32 C 3 S -0.763034 0.172445 0.053884 -0.272660 0.107464 33 C 3 S -2.924559 -0.385989 1.333948 -1.003538 1.361715 34 C 3 X 0.220095 -0.187764 0.334806 -0.183521 0.114866 35 C 3 Y -0.150334 0.361510 0.470022 0.337064 -0.114768 36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 3 X 0.431658 0.263573 0.128971 0.296922 -0.395023 38 C 3 Y -1.196258 -0.054495 0.915582 0.551720 0.235969 39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 3 XX -0.583140 -0.387015 -0.241467 0.439844 -0.009831 41 C 3 YY 0.155722 0.179258 0.353664 -0.726707 0.364089 42 C 3 ZZ 0.427419 0.207757 -0.112197 0.286863 -0.354259 43 C 3 XY 0.376884 0.384499 0.553795 1.233609 -0.881195 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 46 N 4 S 0.447902 -0.040182 -0.207732 -0.130867 -0.086196 47 N 4 S 0.901273 -0.047988 -0.392993 -0.224652 -0.075623 48 N 4 S -2.061504 0.668351 1.313914 1.143491 2.072544 49 N 4 X 0.048042 0.054757 -0.302369 -0.240265 -0.333448 50 N 4 Y -0.188819 0.261090 -0.243008 0.006168 0.182070 51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 N 4 X -0.618313 0.273836 0.147476 -0.107695 -0.338547 53 N 4 Y 0.731139 0.196520 -0.518063 -0.371679 0.295039 54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 55 N 4 XX -0.279589 0.682101 -0.581068 0.479556 0.898800 56 N 4 YY -0.032915 -0.495059 0.816631 -0.234661 -0.397294 57 N 4 ZZ 0.312504 -0.187043 -0.235563 -0.244895 -0.501506 58 N 4 XY -0.527070 0.486322 -0.392591 -0.041290 -1.176342 59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 5 S -0.511688 -0.308896 0.190541 -0.086833 0.000376 62 N 5 S -0.999378 -0.597197 0.384092 -0.186492 0.011646 63 N 5 S 2.813644 1.592817 -0.561286 -0.030695 -0.089573 64 N 5 X 0.085358 0.073998 -0.206681 -0.059795 -0.015828 65 N 5 Y 0.052215 0.114236 0.392210 -0.001627 -0.152963 66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 5 X -0.845262 -0.650147 -0.030266 -0.406531 -0.068478 68 N 5 Y -0.504908 0.858941 1.198636 0.139734 -0.081009 69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 70 N 5 XX 0.053503 0.120886 0.330292 0.842787 0.150772 71 N 5 YY 0.461495 0.243323 -0.416470 -0.821666 -0.091001 72 N 5 ZZ -0.514999 -0.364209 0.086178 -0.021121 -0.059771 73 N 5 XY -0.014900 -0.839481 -0.933319 0.293698 -0.040200 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 6 S 0.255002 -0.123479 0.011014 0.801522 0.838951 77 H 6 S 0.123212 -0.034641 0.000888 0.108488 0.208101 78 H 6 X 0.205379 0.217854 -0.392853 -0.117651 -0.016889 79 H 6 Y -0.240730 0.092458 0.061357 -0.505090 -0.492585 80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 7 S -0.154615 -0.158445 -0.116522 -0.439264 -1.523432 82 H 7 S -0.171966 -0.072917 -0.004408 -0.009106 -0.187431 83 H 7 X -0.208487 -0.023490 -0.231149 -0.143416 -0.850579 84 H 7 Y -0.136622 0.287922 -0.213570 0.366632 0.416529 85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 86 H 8 S -0.573175 0.210798 -0.076543 -1.008438 1.210169 87 H 8 S 0.129312 0.118843 -0.151879 -0.219563 0.217382 88 H 8 X -0.130577 0.070048 0.134294 -0.486728 0.567338 89 H 8 Y -0.694104 0.257192 -0.103582 -0.392510 0.425453 90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 91 H 9 S 0.394578 0.331342 0.200607 1.221025 -0.762864 92 H 9 S -0.120774 0.088169 0.161383 0.257088 0.009933 93 H 9 X 0.080840 0.026986 0.061480 -0.450273 0.159077 94 H 9 Y 0.512309 0.426638 0.183973 0.578395 -0.466257 95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.04 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 90.68% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00368 1.87052 2 C 1 S 0.67479 0.48739 3 C 1 S 0.33665 0.27018 4 C 1 X 0.66305 0.59219 5 C 1 Y 0.74601 0.65681 6 C 1 Z 0.55855 0.51736 7 C 1 X 0.09649 0.25308 8 C 1 Y 0.12254 0.31774 9 C 1 Z 0.39741 0.43414 10 C 1 XX 0.00661 0.20700 11 C 1 YY 0.05734 0.21984 12 C 1 ZZ 0.03886 0.08140 13 C 1 XY 0.03166 0.07684 14 C 1 XZ 0.01223 0.07255 15 C 1 YZ 0.00000 0.01902 16 C 2 S 2.00396 1.86974 17 C 2 S 0.65658 0.47952 18 C 2 S 0.40779 0.27617 19 C 2 X 0.76378 0.67479 20 C 2 Y 0.63632 0.56846 21 C 2 Z 0.60386 0.55530 22 C 2 X 0.18715 0.32644 23 C 2 Y 0.11794 0.27226 24 C 2 Z 0.47828 0.49370 25 C 2 XX 0.00581 0.20125 26 C 2 YY 0.03584 0.18816 27 C 2 ZZ 0.02955 0.08571 28 C 2 XY 0.01421 0.07543 29 C 2 XZ 0.01705 0.02888 30 C 2 YZ 0.00000 0.04247 31 C 3 S 2.00402 1.86984 32 C 3 S 0.65838 0.48145 33 C 3 S 0.42666 0.27511 34 C 3 X 0.72335 0.64376 35 C 3 Y 0.69937 0.61907 36 C 3 Z 0.57570 0.52556 37 C 3 X 0.13024 0.30214 38 C 3 Y 0.17052 0.31006 39 C 3 Z 0.45602 0.47906 40 C 3 XX 0.00544 0.19526 41 C 3 YY 0.03532 0.19963 42 C 3 ZZ 0.03462 0.08457 43 C 3 XY 0.01713 0.08252 44 C 3 XZ 0.01300 0.03785 45 C 3 YZ 0.00000 0.02425 46 N 4 S 2.00376 1.88825 47 N 4 S 0.72563 0.51931 48 N 4 S 0.67184 0.32286 49 N 4 X 0.77372 0.68455 50 N 4 Y 0.77433 0.69465 51 N 4 Z 0.88555 0.82722 52 N 4 X 0.30625 0.41896 53 N 4 Y 0.35772 0.41315 54 N 4 Z 0.69537 0.63811 55 N 4 XX 0.00277 0.18029 56 N 4 YY 0.01245 0.17063 57 N 4 ZZ 0.01362 0.11394 58 N 4 XY 0.00392 0.03513 59 N 4 XZ 0.00902 0.00750 60 N 4 YZ 0.00000 0.01914 61 N 5 S 2.00363 1.89458 62 N 5 S 0.77328 0.56319 63 N 5 S 0.78536 0.40434 64 N 5 X 0.92510 0.87357 65 N 5 Y 0.71960 0.64869 66 N 5 Z 0.64136 0.58930 67 N 5 X 0.60621 0.60187 68 N 5 Y 0.30928 0.40316 69 N 5 Z 0.53906 0.55643 70 N 5 XX 0.00541 0.16959 71 N 5 YY 0.00751 0.18478 72 N 5 ZZ 0.01982 0.14692 73 N 5 XY 0.00871 0.03779 74 N 5 XZ 0.00753 0.00906 75 N 5 YZ 0.00000 0.01738 76 H 6 S 0.75906 0.60203 77 H 6 S 0.15879 0.24558 78 H 6 X 0.00346 0.01120 79 H 6 Y 0.02341 0.04451 80 H 6 Z 0.00610 0.01903 81 H 7 S 0.72302 0.55914 82 H 7 S 0.09465 0.18208 83 H 7 X 0.03113 0.05264 84 H 7 Y 0.01296 0.03078 85 H 7 Z 0.01421 0.04435 86 H 8 S 0.75376 0.58670 87 H 8 S 0.16997 0.24740 88 H 8 X 0.01433 0.02906 89 H 8 Y 0.01233 0.02575 90 H 8 Z 0.00739 0.02245 91 H 9 S 0.76167 0.59625 92 H 9 S 0.17895 0.24840 93 H 9 X 0.00898 0.02024 94 H 9 Y 0.01759 0.03371 95 H 9 Z 0.00668 0.01989 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.5637683 2 -0.1295318 4.7913316 3 -0.1659506 0.6264028 4.6346753 4 0.4604715 0.4079883 -0.0809772 6.1857435 5 0.6087449 -0.0932167 0.5175522 -0.0816289 6.4280603 6 0.4250768 0.0035562 0.0031309 -0.0290207 -0.0170414 7 -0.0254522 -0.0270774 0.0068390 0.3954154 0.0044003 8 0.0038985 0.4198639 -0.0235292 -0.0249205 0.0035809 9 0.0048318 -0.0412020 0.4316174 0.0028867 -0.0185761 6 7 8 9 6 0.5679321 7 -0.0024487 0.5272638 8 -0.0001455 -0.0028260 0.5829006 9 -0.0002169 -0.0001514 -0.0010494 0.5957347 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.745857 0.254143 6.076065 -0.076065 2 C 5.958115 0.041885 6.138270 -0.138270 3 C 5.949761 0.050239 6.130133 -0.130133 4 N 7.235958 -0.235958 6.933690 0.066310 5 N 7.351875 -0.351875 7.100656 -0.100656 6 H 0.950823 0.049177 0.922346 0.077654 7 H 0.875963 0.124037 0.868984 0.131016 8 H 0.957773 0.042227 0.911362 0.088638 9 H 0.973875 0.026125 0.918494 0.081506 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.02 2.58 0.15 0.00 0.00 0.00 0.00 5.75 2 C 3.07 2.79 0.10 0.00 0.00 0.00 0.00 5.96 3 C 3.09 2.76 0.11 0.00 0.00 0.00 0.00 5.95 4 N 3.40 3.79 0.04 0.00 0.00 0.00 0.00 7.24 5 N 3.56 3.74 0.05 0.00 0.00 0.00 0.00 7.35 6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 7 H 0.82 0.06 0.00 0.00 0.00 0.00 0.00 0.88 8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 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 2.204 0.062 1 4 1.361 1.230 1 5 1.313 1.678 1 6 1.075 0.988 2 3 1.368 1.653 2 4 1.376 1.152 2 8 1.073 0.987 3 5 1.378 1.335 3 9 1.074 0.998 4 7 1.003 0.969 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.956 3.956 0.000 2 C 3.860 3.860 0.000 3 C 4.013 4.013 0.000 4 N 3.430 3.430 -0.000 5 N 3.086 3.086 0.000 6 H 0.998 0.998 0.000 7 H 1.002 1.002 0.000 8 H 0.995 0.995 0.000 9 H 1.002 1.002 -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) -3.742935 0.779573 0.000000 3.823257 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 89.12% --------------------------- 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 = -265.1721525118 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 = 3473715 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 3.23 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 94.28% 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. 3473715 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 2356 [IJ|KL] TYPE, 45843 [AJ|KL] TYPE, 127107 [AB|IJ] TYPE, 230517 [IA|BJ] TYPE, 1280934 [AB|CI] TYPE, 1786958 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.96 TOTAL CPU TIME = 6.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 94.92% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.7198541651 CONV.: 1.0353E-02 ITER: 2 CCSD CORR. ENERGY: -0.7356051232 CONV.: -7.0705E-03 ITER: 3 CCSD CORR. ENERGY: -0.7370704740 CONV.: -1.8645E-03 ITER: 4 CCSD CORR. ENERGY: -0.7384948127 CONV.: -1.7490E-02 ITER: 5 CCSD CORR. ENERGY: -0.7385340711 CONV.: -1.7366E-02 ITER: 6 CCSD CORR. ENERGY: -0.7392449602 CONV.: -1.5200E-02 ITER: 7 CCSD CORR. ENERGY: -0.7420218436 CONV.: -6.5066E-03 ITER: 8 CCSD CORR. ENERGY: -0.7439425423 CONV.: -7.8623E-04 ITER: 9 CCSD CORR. ENERGY: -0.7441742602 CONV.: 1.4551E-04 ITER: 10 CCSD CORR. ENERGY: -0.7441983339 CONV.: -5.7068E-05 ITER: 11 CCSD CORR. ENERGY: -0.7441964684 CONV.: 2.5846E-05 ITER: 12 CCSD CORR. ENERGY: -0.7441997494 CONV.: -1.0046E-05 ITER: 13 CCSD CORR. ENERGY: -0.7441987585 CONV.: -4.9462E-06 ITER: 14 CCSD CORR. ENERGY: -0.7441987103 CONV.: -1.4222E-06 ITER: 15 CCSD CORR. ENERGY: -0.7441988147 CONV.: -7.6107E-07 ITER: 16 CCSD CORR. ENERGY: -0.7441988315 CONV.: -2.8237E-07 ITER: 17 CCSD CORR. ENERGY: -0.7441988554 CONV.: -9.9282E-08 ITER: 18 CCSD CORR. ENERGY: -0.7441988555 CONV.: -9.9282E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.7204299201 CCSD CORRELATION ENERGY: -0.7441988555 T1 DIAGNOSTIC = 0.01235675 NORM OF THE T1 VECTOR= 0.06300730 NORM OF THE T2 VECTOR= 0.46922215 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.022301 FOR I= 18 -> A= 34 T1 AMPLITUDE IS -0.019236 FOR I= 18 -> A= 20 T1 AMPLITUDE IS 0.018968 FOR I= 14 -> A= 20 T1 AMPLITUDE IS 0.015835 FOR I= 17 -> A= 20 T1 AMPLITUDE IS 0.014117 FOR I= 16 -> A= 19 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.076488 FOR I,J= 18 18 -> A,B= 20 20 T2 AMPLITUDE IS -0.054129 FOR I,J= 18 18 -> A,B= 23 23 T2 AMPLITUDE IS -0.053419 FOR I,J= 17 17 -> A,B= 23 23 T2 AMPLITUDE IS -0.046136 FOR I,J= 17 17 -> A,B= 20 20 T2 AMPLITUDE IS -0.035388 FOR I,J= 17 18 -> A,B= 20 23 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 30.16 TOTAL CPU TIME = 36.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 37.4 SECONDS, CPU UTILIZATION IS 98.58% SUMMARY OF RESULTS REFERENCE ENERGY: -224.8353567250 MBPT(2) ENERGY: -225.5557866451 CORR.E= -0.7204299201 CCSD ENERGY: -225.5795555805 CORR.E= -0.7441988555 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 0.027511350 2 0.005263655 3 0.002209840 4 0.000707143 5 0.000311833 6 0.000158890 7 0.000050222 8 0.000016854 9 0.000006769 10 0.000003667 11 0.000001137 12 0.000000428 13 0.000000190 14 0.000000104 15 0.000000030 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.0504296072 FOR I,J -> A,B = 12 12 18 18 LA2= -0.0711827922 FOR I,J -> A,B = 13 13 15 15 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. -1.429314551 0.286433110 -0.000000000 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9820 1.9778 1.9743 1.9668 1.9658 1.9657 1.9591 1.9552 1.9568 1.9589 1.9536 1.9354 1.9226 0.0234 0.0673 0.0210 0.0188 0.0587 0.0168 0.0322 0.0259 0.0085 0.0080 0.0261 0.0091 0.0104 0.0089 0.0077 0.0078 0.0284 0.0036 0.0207 0.0124 0.0002 0.0003 0.0002 0.0001 0.0113 0.0067 0.0002 0.0085 0.0033 0.0001 0.0032 0.0067 0.0075 0.0047 0.0047 0.0044 0.0035 0.0060 0.0024 0.0019 0.0015 0.0026 0.0005 0.0031 0.0003 0.0009 0.0010 0.0016 0.0014 0.0007 0.0011 0.0001 0.0006 0.0006 0.0015 0.0008 0.0022 0.0007 0.0015 0.0004 0.0008 0.0012 0.0003 0.0009 0.0005 0.0017 0.0004 0.0013 0.0033 0.0007 0.0004 0.0001 THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 25.47 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 0.53 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 0.000120 0.000170 1.001861 0.000572 0.000211 2 C 1 S 0.000113 0.000126 0.003904 0.000101 0.000069 3 C 1 S 0.002699 0.002766 -0.001881 0.002527 0.002296 4 C 1 X -0.000153 -0.000053 -0.000715 -0.000083 -0.000029 5 C 1 Y -0.000035 0.000021 -0.000367 -0.000122 -0.000157 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 1 X -0.000918 0.000389 -0.000591 0.000128 -0.000666 8 C 1 Y -0.001605 -0.001841 -0.002045 -0.002859 -0.002375 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX -0.000184 -0.000112 0.000159 0.000053 0.000120 11 C 1 YY 0.000123 -0.000127 0.000823 0.000153 0.000002 12 C 1 ZZ 0.000061 0.000240 -0.000982 -0.000206 -0.000122 13 C 1 XY -0.000208 0.000597 0.000131 0.000161 -0.000034 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 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-0.002242 0.004129 -0.000758 -0.000022 -0.006139 34 C 3 X 0.000140 0.000020 0.000106 0.000071 0.000178 35 C 3 Y 0.000029 0.000066 0.000227 0.000057 0.000368 36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 3 X 0.000784 -0.000627 0.000146 -0.000683 0.001238 38 C 3 Y -0.001618 0.002601 0.000563 -0.001140 0.000473 39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 3 XX -0.000067 0.000224 -0.000040 -0.000043 0.000235 41 C 3 YY 0.000105 -0.000301 0.000043 -0.000291 0.000572 42 C 3 ZZ -0.000038 0.000077 -0.000002 0.000335 -0.000807 43 C 3 XY -0.000092 -0.000421 0.000151 0.000454 -0.000507 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 46 N 4 S 1.001906 0.000128 0.000158 0.000217 0.000161 47 N 4 S 0.003460 -0.000212 0.000714 0.000768 0.000275 48 N 4 S -0.008751 0.000269 -0.003343 -0.003713 -0.001441 49 N 4 X -0.000012 -0.000122 0.000202 0.000062 0.000087 50 N 4 Y 0.000009 -0.000031 -0.000002 -0.000201 -0.000044 51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 N 4 X -0.002068 -0.000386 -0.002835 -0.001738 -0.001223 53 N 4 Y 0.001378 -0.000274 0.000226 0.002077 -0.000169 54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 55 N 4 XX 0.000290 0.000003 -0.000415 -0.000121 0.000016 56 N 4 YY -0.000093 0.000081 -0.000033 -0.000363 0.000010 57 N 4 ZZ -0.000197 -0.000084 0.000448 0.000484 -0.000025 58 N 4 XY -0.000288 -0.000076 -0.000020 0.000250 -0.000176 59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 5 S -0.000303 1.001833 -0.000060 0.000118 0.000141 62 N 5 S -0.000135 0.003054 0.000538 0.000227 0.000667 63 N 5 S 0.000131 -0.009240 -0.002223 -0.001393 -0.002550 64 N 5 X 0.000055 -0.002268 -0.000087 -0.000063 -0.000003 65 N 5 Y -0.000058 -0.000242 0.000099 0.000010 -0.000168 66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 5 X 0.000179 0.002867 0.001394 0.000648 0.001225 68 N 5 Y -0.000317 0.000699 0.000054 -0.000700 0.000625 69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 70 N 5 XX -0.000008 0.000171 -0.000225 0.000065 -0.000151 71 N 5 YY 0.000066 0.000081 -0.000022 -0.000050 -0.000190 72 N 5 ZZ -0.000058 -0.000252 0.000247 -0.000015 0.000342 73 N 5 XY 0.000050 -0.000110 -0.000070 0.000126 -0.000168 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 6 S -0.000056 0.000026 -0.000658 0.000177 0.000254 77 H 6 S 0.000449 0.000452 0.001836 0.000968 0.000837 78 H 6 X 0.000154 -0.000227 0.000120 -0.000049 0.000024 79 H 6 Y 0.000043 0.000055 0.000612 0.000104 0.000008 80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 7 S -0.000614 -0.000142 -0.000240 -0.000143 -0.000214 82 H 7 S -0.000005 0.000025 -0.000367 -0.000400 -0.000180 83 H 7 X -0.000653 -0.000014 0.000306 0.000138 -0.000034 84 H 7 Y 0.000326 0.000050 0.000102 -0.000263 0.000059 85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 86 H 8 S 0.000000 -0.000171 0.000107 -0.000895 0.000238 87 H 8 S 0.000669 -0.000606 0.000637 0.001514 0.000074 88 H 8 X 0.000056 -0.000039 -0.000093 -0.000466 0.000145 89 H 8 Y -0.000173 0.000048 -0.000002 -0.000610 0.000223 90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 91 H 9 S -0.000206 -0.000056 0.000229 0.000222 -0.000754 92 H 9 S -0.000511 0.000634 0.000241 -0.000065 0.001180 93 H 9 X 0.000031 -0.000126 -0.000034 -0.000102 0.000205 94 H 9 Y -0.000004 -0.000206 0.000042 0.000261 -0.000651 95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 1.9820 1.9778 1.9743 1.9668 1.9658 A A A A A 1 C 1 S -0.014370 -0.001395 0.011510 0.000869 -0.002289 2 C 1 S 0.194725 0.025308 -0.204167 0.203832 0.009825 3 C 1 S 0.062298 0.031244 -0.136541 0.096620 0.058888 4 C 1 X -0.001152 0.141862 0.001736 0.000255 0.137736 5 C 1 Y -0.064619 -0.012252 -0.039267 -0.049378 0.106815 6 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000 7 C 1 X 0.004784 0.040604 0.006419 -0.016744 0.024369 8 C 1 Y 0.018604 -0.023068 0.020989 0.000931 0.006243 9 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 1 XX 0.011138 -0.006006 -0.014494 -0.017908 0.002186 11 C 1 YY 0.002001 0.006685 0.006959 0.024808 -0.006070 12 C 1 ZZ -0.013138 -0.000679 0.007535 -0.006900 0.003884 13 C 1 XY -0.003824 -0.024465 0.003387 0.009188 -0.014572 14 C 1 XZ 0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C 1 YZ 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C 2 S -0.011155 0.010090 -0.013608 -0.001195 -0.008035 17 C 2 S 0.154570 -0.106447 0.242652 0.102795 0.196466 18 C 2 S 0.061682 -0.033014 0.144039 0.076524 0.192182 19 C 2 X 0.040931 0.050179 0.064625 0.099585 -0.229277 20 C 2 Y 0.046380 -0.056983 -0.061687 0.005319 -0.110233 21 C 2 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C 2 X -0.006093 0.026115 0.032260 0.040352 -0.042769 23 C 2 Y -0.009872 -0.014343 -0.011994 0.012419 -0.029370 24 C 2 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000 25 C 2 XX 0.001220 0.010018 0.015113 0.004281 -0.001092 26 C 2 YY 0.008286 -0.016539 -0.007266 -0.000427 0.001098 27 C 2 ZZ -0.009505 0.006521 -0.007846 -0.003854 -0.000006 28 C 2 XY -0.003192 0.006984 -0.000396 0.019891 0.001424 29 C 2 XZ 0.000000 0.000000 -0.000000 0.000000 -0.000000 30 C 2 YZ -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 3 S -0.011874 -0.008099 -0.014424 0.004285 0.004341 32 C 3 S 0.155859 0.086565 0.245991 -0.033445 -0.183513 33 C 3 S 0.089279 0.035321 0.148105 -0.073898 -0.136820 34 C 3 X -0.021067 0.077762 -0.074700 -0.185957 -0.041704 35 C 3 Y 0.053172 0.031036 -0.044828 0.087152 0.005184 36 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 C 3 X -0.010278 0.023872 -0.035407 -0.038550 0.017443 38 C 3 Y 0.009588 0.016587 -0.004004 -0.007370 0.006433 39 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000 40 C 3 XX 0.002072 -0.006413 0.013124 0.000727 0.008866 41 C 3 YY 0.007806 0.012002 -0.005309 0.000954 -0.012831 42 C 3 ZZ -0.009878 -0.005589 -0.007815 -0.001681 0.003965 43 C 3 XY 0.005255 0.016286 -0.004052 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END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 22.88 TOTAL CPU TIME = 59.8 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 60.6 SECONDS, CPU UTILIZATION IS 98.66% 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= -225.5795555805 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 -0.026261, TOTAL E= -225.6058165987 GROUND STATE CR-CC(2,3),B CORRECTION -0.024870, TOTAL E= -225.6044256592 GROUND STATE CR-CC(2,3),C CORRECTION -0.030298, TOTAL E= -225.6098536335 GROUND STATE CR-CC(2,3),D CORRECTION -0.030270, TOTAL E= -225.6098254290 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 -0.018773, TOTAL E= -225.5983288239 GROUND STATE CR-CCSD(T)IB CORRECTION -0.017724, TOTAL E= -225.5972799695 GROUND STATE CR-CCSD(T)IC CORRECTION -0.021803, TOTAL E= -225.6013590430 GROUND STATE CR-CCSD(T)ID CORRECTION -0.021782, TOTAL E= -225.6013375822 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019778, TOTAL E= -225.5993339370 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018728, TOTAL E= -225.5982835410 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.022813, TOTAL E= -225.6023685987 GROUND STATE CR-CCSD(T)IID CORRECTION -0.022792, TOTAL E= -225.6023471061 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: -225.5795555805 CORR.E= -0.7441988555 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -225.6058165987 CORR.E= -0.7704598738 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -225.6098254290 CORR.E= -0.7744687040 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 65.4 .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 65.42 TOTAL CPU TIME = 125.2 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 126.1 SECONDS, CPU UTILIZATION IS 99.29% -------------------------------------- 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 2.00367 1.87068 2 C 1 S 0.68278 0.49183 3 C 1 S 0.34062 0.26945 4 C 1 X 0.66355 0.58925 5 C 1 Y 0.74369 0.65168 6 C 1 Z 0.61432 0.56697 7 C 1 X 0.12308 0.25752 8 C 1 Y 0.12077 0.31480 9 C 1 Z 0.40066 0.42980 10 C 1 XX 0.01008 0.20515 11 C 1 YY 0.05871 0.21773 12 C 1 ZZ 0.03901 0.08698 13 C 1 XY 0.03221 0.07901 14 C 1 XZ 0.01536 0.07049 15 C 1 YZ 0.00000 0.02176 16 C 2 S 2.00395 1.86987 17 C 2 S 0.66842 0.48527 18 C 2 S 0.39593 0.27399 19 C 2 X 0.75982 0.66883 20 C 2 Y 0.64374 0.57096 21 C 2 Z 0.63554 0.58216 22 C 2 X 0.18503 0.32509 23 C 2 Y 0.12534 0.27178 24 C 2 Z 0.44992 0.46770 25 C 2 XX 0.00954 0.19923 26 C 2 YY 0.03576 0.18638 27 C 2 ZZ 0.03278 0.09092 28 C 2 XY 0.01677 0.07886 29 C 2 XZ 0.02059 0.03204 30 C 2 YZ 0.00000 0.04397 31 C 3 S 2.00402 1.86997 32 C 3 S 0.67012 0.48719 33 C 3 S 0.41946 0.27323 34 C 3 X 0.72186 0.63992 35 C 3 Y 0.70253 0.61777 36 C 3 Z 0.61024 0.55565 37 C 3 X 0.14219 0.30283 38 C 3 Y 0.16734 0.30785 39 C 3 Z 0.43195 0.45487 40 C 3 XX 0.00903 0.19355 41 C 3 YY 0.03605 0.19768 42 C 3 ZZ 0.03721 0.08981 43 C 3 XY 0.01912 0.08596 44 C 3 XZ 0.01667 0.03986 45 C 3 YZ 0.00000 0.02692 46 N 4 S 2.00376 1.88847 47 N 4 S 0.74192 0.52724 48 N 4 S 0.62933 0.31798 49 N 4 X 0.77953 0.68592 50 N 4 Y 0.77783 0.69470 51 N 4 Z 0.87585 0.81573 52 N 4 X 0.27936 0.40969 53 N 4 Y 0.33115 0.40335 54 N 4 Z 0.64620 0.60484 55 N 4 XX 0.00760 0.18052 56 N 4 YY 0.01574 0.17059 57 N 4 ZZ 0.01720 0.11757 58 N 4 XY 0.00869 0.03971 59 N 4 XZ 0.01344 0.01265 60 N 4 YZ 0.00000 0.02353 61 N 5 S 2.00363 1.89481 62 N 5 S 0.78745 0.56866 63 N 5 S 0.73124 0.39819 64 N 5 X 0.90785 0.85493 65 N 5 Y 0.72528 0.65072 66 N 5 Z 0.66277 0.60682 67 N 5 X 0.59156 0.59355 68 N 5 Y 0.28463 0.39373 69 N 5 Z 0.48319 0.51442 70 N 5 XX 0.00908 0.16890 71 N 5 YY 0.01209 0.18416 72 N 5 ZZ 0.02193 0.14976 73 N 5 XY 0.01235 0.04198 74 N 5 XZ 0.01154 0.01363 75 N 5 YZ 0.00000 0.02179 76 H 6 S 0.75096 0.59436 77 H 6 S 0.17868 0.25093 78 H 6 X 0.00493 0.01379 79 H 6 Y 0.02113 0.04590 80 H 6 Z 0.00823 0.02248 81 H 7 S 0.72424 0.55691 82 H 7 S 0.10787 0.18719 83 H 7 X 0.02860 0.05333 84 H 7 Y 0.01372 0.03233 85 H 7 Z 0.01535 0.04362 86 H 8 S 0.74633 0.57956 87 H 8 S 0.18840 0.25150 88 H 8 X 0.01398 0.03178 89 H 8 Y 0.01221 0.02811 90 H 8 Z 0.00902 0.02444 91 H 9 S 0.75341 0.58867 92 H 9 S 0.19675 0.25229 93 H 9 X 0.00964 0.02278 94 H 9 Y 0.01648 0.03600 95 H 9 Z 0.00844 0.02228 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7859350 2 -0.1215970 5.0012552 3 -0.1670468 0.4939377 4.8525393 4 0.4207655 0.3848245 -0.0663293 6.1576305 5 0.5587345 -0.0850411 0.4917359 -0.0788116 6.3847607 6 0.3875983 0.0043450 0.0036347 -0.0298090 -0.0175742 7 -0.0257291 -0.0291660 0.0080202 0.3625819 0.0054556 8 0.0045360 0.3811837 -0.0261841 -0.0264609 0.0045677 9 0.0053045 -0.0466069 0.3974769 0.0032254 -0.0192336 6 7 8 9 6 0.6189261 7 -0.0026741 0.5744014 8 -0.0002073 -0.0029273 0.6367919 9 -0.0003107 -0.0001813 -0.0013712 0.6464269 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.848501 0.151499 6.123075 -0.123075 2 C 5.983135 0.016865 6.147036 -0.147036 3 C 5.987785 0.012215 6.143066 -0.143066 4 N 7.127617 -0.127617 6.892487 0.107513 5 N 7.244594 -0.244594 7.056071 -0.056071 6 H 0.963929 0.036071 0.927464 0.072536 7 H 0.889781 0.110219 0.873374 0.126626 8 H 0.969928 0.030072 0.915395 0.084605 9 H 0.984730 0.015270 0.922032 0.077968 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.03 2.67 0.16 0.00 0.00 0.00 0.00 5.85 2 C 3.07 2.80 0.12 0.00 0.00 0.00 0.00 5.98 3 C 3.09 2.78 0.12 0.00 0.00 0.00 0.00 5.99 4 N 3.38 3.69 0.06 0.00 0.00 0.00 0.00 7.13 5 N 3.52 3.66 0.07 0.00 0.00 0.00 0.00 7.24 6 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 7 H 0.83 0.06 0.00 0.00 0.00 0.00 0.00 0.89 8 H 0.93 0.04 0.00 0.00 0.00 0.00 0.00 0.97 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 2.204 0.054 1 4 1.361 1.176 1 5 1.313 1.566 1 6 1.075 0.934 2 3 1.368 1.493 2 4 1.376 1.127 2 8 1.073 0.931 3 5 1.378 1.295 3 9 1.074 0.944 4 7 1.003 0.920 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.085 3.736 0.349 2 C 3.970 3.614 0.355 3 C 4.124 3.769 0.355 4 N 3.670 3.308 0.363 5 N 3.340 2.947 0.394 6 H 1.011 0.949 0.063 7 H 1.016 0.957 0.059 8 H 1.007 0.943 0.063 9 H 1.014 0.950 0.064 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -3.632983 0.728046 0.000000 3.705215 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 125.2 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 126.1 SECONDS, CPU UTILIZATION IS 99.28% 36927317 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:36:48 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 117.925 + 7.289 = 125.214 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-6.local were: -rw-rw-r-- 1 scemama scemama 491816 Jul 26 16:36 /state/partition1/1174835/imidazole.dat -rw-rw-r-- 1 scemama scemama 1002 Jul 26 16:34 /state/partition1/1174835/imidazole.F05 -rw-rw-r-- 1 scemama scemama 64085696 Jul 26 16:34 /state/partition1/1174835/imidazole.F08 -rw-rw-r-- 1 scemama scemama 41792960 Jul 26 16:34 /state/partition1/1174835/imidazole.F09 -rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:36 /state/partition1/1174835/imidazole.F10 -rw-rw-r-- 1 scemama scemama 7642624 Jul 26 16:35 /state/partition1/1174835/imidazole.F70 -rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:35 /state/partition1/1174835/imidazole.F71 -rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:34 /state/partition1/1174835/imidazole.F72 -rw-rw-r-- 1 scemama scemama 52416 Jul 26 16:35 /state/partition1/1174835/imidazole.F73 -rw-rw-r-- 1 scemama scemama 98122752 Jul 26 16:35 /state/partition1/1174835/imidazole.F74 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:34 /state/partition1/1174835/imidazole.F75 -rw-rw-r-- 1 scemama scemama 6327360 Jul 26 16:35 /state/partition1/1174835/imidazole.F76 -rw-rw-r-- 1 scemama scemama 194088960 Jul 26 16:35 /state/partition1/1174835/imidazole.F77 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F80 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F81 -rw-rw-r-- 1 scemama scemama 7008768 Jul 26 16:35 /state/partition1/1174835/imidazole.F82 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F83 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F84 -rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:35 /state/partition1/1174835/imidazole.F85 -rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:35 /state/partition1/1174835/imidazole.F86 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F87 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F88 -rw-rw-r-- 1 scemama scemama 7016256 Jul 26 16:35 /state/partition1/1174835/imidazole.F89 -rw-rw-r-- 1 scemama scemama 663552 Jul 26 16:35 /state/partition1/1174835/imidazole.F90 -rw-rw-r-- 1 scemama scemama 2156544 Jul 26 16:35 /state/partition1/1174835/imidazole.F91 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F92 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F93 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F94 -rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174835/imidazole.F95 -rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174835/imidazole.F96 -rw-rw-r-- 1 scemama scemama 14032512 Jul 26 16:35 /state/partition1/1174835/imidazole.F97 -rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174835/imidazole.F98 -rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174835/imidazole.F99