----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-8.local under operating system Linux at Mon Jul 26 16:39:34 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-8 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/partition1/1174841 GAMESS supplementary output files will be written to /state/partition1/1174841 Copying input file tetrazine.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 tetrazine ****************************************************** * 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 16:39:35 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 0.00000000 1.26054332 INPUT CARD>C 6.0 0.00000000 0.00000000 -1.26054332 INPUT CARD>N 7.0 1.19421138 0.00000000 0.66133002 INPUT CARD>N 7.0 -1.19421138 0.00000000 0.66133002 INPUT CARD>N 7.0 1.19421138 0.00000000 -0.66133002 INPUT CARD>N 7.0 -1.19421138 0.00000000 -0.66133002 INPUT CARD>H 1.0 0.00000000 0.00000000 2.33817427 INPUT CARD>H 1.0 0.00000000 0.00000000 -2.33817427 INPUT CARD> $END 40000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=CCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- title THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 2.3820814705 C 6.0 0.0000000000 0.0000000000 -2.3820814705 N 7.0 2.2567322796 0.0000000000 1.2497325253 N 7.0 -2.2567322796 0.0000000000 1.2497325253 N 7.0 2.2567322796 0.0000000000 -1.2497325253 N 7.0 -2.2567322796 0.0000000000 -1.2497325253 H 1.0 0.0000000000 0.0000000000 4.4185086818 H 1.0 0.0000000000 0.0000000000 -4.4185086818 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 N 4 N 5 N 1 C 0.0000000 2.5210866 * 1.3361128 * 1.3361128 * 2.2626838 * 2 C 2.5210866 * 0.0000000 2.2626838 * 2.2626838 * 1.3361128 * 3 N 1.3361128 * 2.2626838 * 0.0000000 2.3884228 * 1.3226600 * 4 N 1.3361128 * 2.2626838 * 2.3884228 * 0.0000000 2.7302002 * 5 N 2.2626838 * 1.3361128 * 1.3226600 * 2.7302002 * 0.0000000 6 N 2.2626838 * 1.3361128 * 2.7302002 * 1.3226600 * 2.3884228 * 7 H 1.0776310 * 3.5987176 2.0586276 * 2.0586276 * 3.2284930 8 H 3.5987176 1.0776310 * 3.2284930 3.2284930 2.0586276 * 6 N 7 H 8 H 1 C 2.2626838 * 1.0776310 * 3.5987176 2 C 1.3361128 * 3.5987176 1.0776310 * 3 N 2.7302002 * 2.0586276 * 3.2284930 4 N 1.3226600 * 2.0586276 * 3.2284930 5 N 2.3884228 * 3.2284930 2.0586276 * 6 N 0.0000000 3.2284930 2.0586276 * 7 H 3.2284930 0.0000000 4.6763485 8 H 2.0586276 * 4.6763485 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 N 13 S 45 9046.0000000 0.000699617413 13 S 46 1357.0000000 0.005386054630 13 S 47 309.3000000 0.027391021189 13 S 48 87.7300000 0.103150591982 13 S 49 28.5600000 0.278570663317 13 S 50 10.2100000 0.448294849454 13 S 51 3.8380000 0.278085928395 13 S 52 0.7466000 0.015431561233 14 S 53 9046.0000000 -0.000304990096 14 S 54 1357.0000000 -0.002408026379 14 S 55 309.3000000 -0.011944448725 14 S 56 87.7300000 -0.048925992909 14 S 57 28.5600000 -0.134472724725 14 S 58 10.2100000 -0.315112577700 14 S 59 3.8380000 -0.242857832550 14 S 60 0.7466000 1.094382206854 15 S 61 0.2248000 1.000000000000 16 P 62 13.5500000 0.058905676772 16 P 63 2.9170000 0.320461106714 16 P 64 0.7973000 0.753042061792 17 P 65 0.2185000 1.000000000000 18 D 66 0.8170000 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 N 31 S 111 9046.0000000 0.000699617413 31 S 112 1357.0000000 0.005386054630 31 S 113 309.3000000 0.027391021189 31 S 114 87.7300000 0.103150591982 31 S 115 28.5600000 0.278570663317 31 S 116 10.2100000 0.448294849454 31 S 117 3.8380000 0.278085928395 31 S 118 0.7466000 0.015431561233 32 S 119 9046.0000000 -0.000304990096 32 S 120 1357.0000000 -0.002408026379 32 S 121 309.3000000 -0.011944448725 32 S 122 87.7300000 -0.048925992909 32 S 123 28.5600000 -0.134472724725 32 S 124 10.2100000 -0.315112577700 32 S 125 3.8380000 -0.242857832550 32 S 126 0.7466000 1.094382206854 33 S 127 0.2248000 1.000000000000 34 P 128 13.5500000 0.058905676772 34 P 129 2.9170000 0.320461106714 34 P 130 0.7973000 0.753042061792 35 P 131 0.2185000 1.000000000000 36 D 132 0.8170000 1.000000000000 H 37 S 133 13.0100000 0.033498726390 37 S 134 1.9620000 0.234800801174 37 S 135 0.4446000 0.813682957883 38 S 136 0.1220000 1.000000000000 39 P 137 0.7270000 1.000000000000 H 40 S 138 13.0100000 0.033498726390 40 S 139 1.9620000 0.234800801174 40 S 140 0.4446000 0.813682957883 41 S 141 0.1220000 1.000000000000 42 P 142 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 42 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 100 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 42 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 TOTAL NUMBER OF ATOMS = 8 THE NUCLEAR REPULSION ENERGY IS 212.8576898970 $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= 1 100 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------- EQUATION OF MOTION INPUT FOR EXCITED STATES ------------------------------------------- OPTIONS FOR STATE SELECTION: GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 OPTIONS FOR THE EOM-CCSD: MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 OPTIONS FOR PROPERTIES: CCPRP = T CCPRPE = F OPTIONS FOR INITIAL GUESSES: MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 94 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 94 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 82984 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 100 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 94 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91299 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 5050 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 = 1851 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2692 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3736 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7104 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12101 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13644 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6929 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1216 II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11513 II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 285 II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13147 II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11363 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 6902 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5189 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 5657 II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC = 9462 II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 825 II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC = 9090 II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC = 8060 II,JST,KST,LST = 27 1 1 1 NREC = 63 INTLOC =13210 II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC = 7589 II,JST,KST,LST = 29 1 1 1 NREC = 82 INTLOC = 6547 II,JST,KST,LST = 30 1 1 1 NREC = 98 INTLOC = 6711 II,JST,KST,LST = 31 1 1 1 NREC = 136 INTLOC = 9182 II,JST,KST,LST = 32 1 1 1 NREC = 144 INTLOC = 1242 II,JST,KST,LST = 33 1 1 1 NREC = 152 INTLOC = 5225 II,JST,KST,LST = 34 1 1 1 NREC = 161 INTLOC = 1218 II,JST,KST,LST = 35 1 1 1 NREC = 186 INTLOC =12600 II,JST,KST,LST = 36 1 1 1 NREC = 215 INTLOC =12745 II,JST,KST,LST = 37 1 1 1 NREC = 282 INTLOC = 6915 II,JST,KST,LST = 38 1 1 1 NREC = 295 INTLOC = 8524 II,JST,KST,LST = 39 1 1 1 NREC = 309 INTLOC = 9944 II,JST,KST,LST = 40 1 1 1 NREC = 347 INTLOC = 363 II,JST,KST,LST = 41 1 1 1 NREC = 361 INTLOC = 9465 II,JST,KST,LST = 42 1 1 1 NREC = 378 INTLOC = 43 SCHWARZ INEQUALITY TEST SKIPPED 9892 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6270027 419 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 1.76 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 97.81% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 212.8576898970 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 1533 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 107532 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -293.6800694852 -293.6800694852 0.159634232 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -294.5429454458 -0.8628759606 0.101419997 0.067635214 0.000000000 0.000000000 3 2 0 -294.6040871022 -0.0611416563 0.030828460 0.029784868 0.000000000 0.000000000 4 3 0 -294.6152571606 -0.0111700584 0.005866631 0.005291061 0.000000000 0.000000000 5 4 0 -294.6156869417 -0.0004297811 0.001828647 0.001869257 0.000000000 0.000000000 6 5 0 -294.6157403166 -0.0000533749 0.000438938 0.000386944 0.000000000 0.000000000 7 6 0 -294.6157429130 -0.0000025964 0.000156183 0.000075575 0.000000000 0.000000000 8 7 0 -294.6157430852 -0.0000001722 0.000043443 0.000018248 0.000000000 0.000000000 9 8 0 -294.6157430943 -0.0000000092 0.000011104 0.000003999 0.000000000 0.000000000 10 9 0 -294.6157430948 -0.0000000005 0.000002028 0.000001319 0.000000000 0.000000000 11 10 0 -294.6157430948 -0.0000000000 0.000000399 0.000000245 0.000000000 0.000000000 12 11 0 -294.6157430948 -0.0000000000 0.000000112 0.000000062 0.000000000 0.000000000 RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -294.6157430948 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.6632 -15.6632 -15.6624 -15.6624 -11.3436 A A A A A 1 C 1 S 0.000000 0.000017 0.000000 0.000249 0.708461 2 C 1 S 0.000000 -0.000102 0.000000 0.000293 0.002867 3 C 1 S 0.000000 0.003461 0.000000 0.003230 -0.000683 4 C 1 X -0.000089 0.000000 0.000050 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 Z 0.000000 0.000133 0.000000 -0.000116 -0.000473 7 C 1 X 0.001564 0.000000 0.001488 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 -0.002436 0.000000 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YY 0.000000 0.000000 -0.035958 0.200276 0.515720 72 N 5 ZZ 0.000000 0.000000 0.433211 0.157901 -0.157455 73 N 5 XY -0.230191 -0.325809 0.000000 0.000000 0.000000 74 N 5 XZ 0.000000 0.000000 0.005221 0.167380 -0.027726 75 N 5 YZ 0.581334 -0.582574 0.000000 0.000000 0.000000 76 N 6 S 0.000000 0.000000 0.236481 0.234194 0.420597 77 N 6 S 0.000000 0.000000 0.528556 0.464787 0.762897 78 N 6 S 0.000000 0.000000 -0.348754 -0.810818 -3.668622 79 N 6 X 0.000000 0.000000 0.243391 0.136850 -0.015150 80 N 6 Y 0.014825 -0.006645 0.000000 0.000000 0.000000 81 N 6 Z 0.000000 0.000000 0.093206 -0.098270 -0.151188 82 N 6 X 0.000000 0.000000 0.028738 -0.447959 -1.211266 83 N 6 Y 0.391438 -0.029186 0.000000 0.000000 0.000000 84 N 6 Z 0.000000 0.000000 0.043981 -0.056239 -0.803490 85 N 6 XX 0.000000 0.000000 0.397253 -0.358177 -0.358264 86 N 6 YY 0.000000 0.000000 0.035958 0.200276 0.515720 87 N 6 ZZ 0.000000 0.000000 -0.433211 0.157901 -0.157455 88 N 6 XY 0.230191 -0.325809 0.000000 0.000000 0.000000 89 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-1.129705 0.466925 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 9 C 1 Z -0.406206 0.000000 0.000000 -0.944187 10 C 1 XX -0.229393 0.000000 0.000000 1.016305 11 C 1 YY -0.019443 0.000000 0.000000 -0.190875 12 C 1 ZZ 0.248836 0.000000 0.000000 -0.825430 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 -0.074852 -0.645843 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.168200 0.000000 0.000000 -0.026634 17 C 2 S 0.376029 0.000000 0.000000 -0.131496 18 C 2 S 0.252873 0.000000 0.000000 -1.142214 19 C 2 X 0.000000 0.681491 -0.155496 0.000000 20 C 2 Y 0.000000 0.000000 0.000000 0.000000 21 C 2 Z 0.417945 0.000000 0.000000 -0.342061 22 C 2 X 0.000000 1.129705 -0.466925 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 24 C 2 Z -0.406206 0.000000 0.000000 -0.944187 25 C 2 XX 0.229393 0.000000 0.000000 -1.016305 26 C 2 YY 0.019443 0.000000 0.000000 0.190875 27 C 2 ZZ -0.248836 0.000000 0.000000 0.825430 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 -0.074852 -0.645843 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 31 N 3 S 0.067775 -0.132555 -0.168586 0.056688 32 N 3 S 0.063034 -0.257147 -0.258364 0.021818 33 N 3 S -1.577235 0.527542 1.524522 -1.814924 34 N 3 X 0.022063 0.044554 0.167920 0.116965 35 N 3 Y 0.000000 0.000000 0.000000 0.000000 36 N 3 Z 0.291513 -0.017005 -0.338199 0.005794 37 N 3 X -0.296094 -0.476710 0.196353 0.309371 38 N 3 Y 0.000000 0.000000 0.000000 0.000000 39 N 3 Z 1.414719 0.977542 -1.286687 0.331737 40 N 3 XX 0.518877 0.242501 -0.531898 0.212299 41 N 3 YY 0.166700 -0.140407 -0.317283 0.295865 42 N 3 ZZ -0.685577 -0.102094 0.849181 -0.508163 43 N 3 XY 0.000000 0.000000 0.000000 0.000000 44 N 3 XZ -0.368202 -0.650032 -0.014489 0.705388 45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 46 N 4 S 0.067775 0.132555 0.168586 0.056688 47 N 4 S 0.063034 0.257147 0.258364 0.021818 48 N 4 S -1.577235 -0.527542 -1.524522 -1.814924 49 N 4 X -0.022063 0.044554 0.167920 -0.116965 50 N 4 Y 0.000000 0.000000 0.000000 0.000000 51 N 4 Z 0.291513 0.017005 0.338199 0.005794 52 N 4 X 0.296094 -0.476710 0.196353 -0.309371 53 N 4 Y 0.000000 0.000000 0.000000 0.000000 54 N 4 Z 1.414719 -0.977542 1.286687 0.331737 55 N 4 XX 0.518877 -0.242501 0.531898 0.212299 56 N 4 YY 0.166700 0.140407 0.317283 0.295865 57 N 4 ZZ -0.685577 0.102094 -0.849181 -0.508163 58 N 4 XY 0.000000 0.000000 0.000000 0.000000 59 N 4 XZ 0.368202 -0.650032 -0.014489 -0.705388 60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 61 N 5 S -0.067775 0.132555 0.168586 -0.056688 62 N 5 S -0.063034 0.257147 0.258364 -0.021818 63 N 5 S 1.577235 -0.527542 -1.524522 1.814924 64 N 5 X -0.022063 -0.044554 -0.167920 -0.116965 65 N 5 Y 0.000000 0.000000 0.000000 0.000000 66 N 5 Z 0.291513 -0.017005 -0.338199 0.005794 67 N 5 X 0.296094 0.476710 -0.196353 -0.309371 68 N 5 Y 0.000000 0.000000 0.000000 0.000000 69 N 5 Z 1.414719 0.977542 -1.286687 0.331737 70 N 5 XX -0.518877 -0.242501 0.531898 -0.212299 71 N 5 YY -0.166700 0.140407 0.317283 -0.295865 72 N 5 ZZ 0.685577 0.102094 -0.849181 0.508163 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 74 N 5 XZ -0.368202 -0.650032 -0.014489 0.705388 75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 76 N 6 S -0.067775 -0.132555 -0.168586 -0.056688 77 N 6 S -0.063034 -0.257147 -0.258364 -0.021818 78 N 6 S 1.577235 0.527542 1.524522 1.814924 79 N 6 X 0.022063 -0.044554 -0.167920 0.116965 80 N 6 Y 0.000000 0.000000 0.000000 0.000000 81 N 6 Z 0.291513 0.017005 0.338199 0.005794 82 N 6 X -0.296094 0.476710 -0.196353 0.309371 83 N 6 Y 0.000000 0.000000 0.000000 0.000000 84 N 6 Z 1.414719 -0.977542 1.286687 0.331737 85 N 6 XX -0.518877 0.242501 -0.531898 -0.212299 86 N 6 YY -0.166700 -0.140407 -0.317283 -0.295865 87 N 6 ZZ 0.685577 -0.102094 0.849181 0.508163 88 N 6 XY 0.000000 0.000000 0.000000 0.000000 89 N 6 XZ 0.368202 -0.650032 -0.014489 -0.705388 90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 91 H 7 S -0.176177 0.000000 0.000000 0.601887 92 H 7 S 0.033222 0.000000 0.000000 0.237514 93 H 7 X 0.000000 0.208224 0.343929 0.000000 94 H 7 Y 0.000000 0.000000 0.000000 0.000000 95 H 7 Z 0.273870 0.000000 0.000000 -0.289250 96 H 8 S 0.176177 0.000000 0.000000 -0.601887 97 H 8 S -0.033222 0.000000 0.000000 -0.237514 98 H 8 X 0.000000 -0.208224 -0.343929 0.000000 99 H 8 Y 0.000000 0.000000 0.000000 0.000000 100 H 8 Z 0.273870 0.000000 0.000000 -0.289250 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.15 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 94.23% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00357 1.87212 2 C 1 S 0.69386 0.49894 3 C 1 S 0.31939 0.27210 4 C 1 X 0.71086 0.63532 5 C 1 Y 0.51841 0.47188 6 C 1 Z 0.74891 0.66747 7 C 1 X 0.06432 0.27391 8 C 1 Y 0.37975 0.41107 9 C 1 Z 0.17843 0.32761 10 C 1 XX 0.03638 0.22657 11 C 1 YY 0.02501 0.08322 12 C 1 ZZ 0.01928 0.20715 13 C 1 XY 0.04106 0.04264 14 C 1 XZ 0.00895 0.08655 15 C 1 YZ 0.00000 0.01331 16 C 2 S 2.00357 1.87212 17 C 2 S 0.69386 0.49894 18 C 2 S 0.31939 0.27210 19 C 2 X 0.71086 0.63532 20 C 2 Y 0.51841 0.47188 21 C 2 Z 0.74891 0.66747 22 C 2 X 0.06432 0.27391 23 C 2 Y 0.37975 0.41107 24 C 2 Z 0.17843 0.32761 25 C 2 XX 0.03638 0.22657 26 C 2 YY 0.02501 0.08322 27 C 2 ZZ 0.01928 0.20715 28 C 2 XY 0.04106 0.04264 29 C 2 XZ 0.00895 0.08655 30 C 2 YZ 0.00000 0.01331 31 N 3 S 2.00329 1.89829 32 N 3 S 0.80720 0.59132 33 N 3 S 0.79819 0.40889 34 N 3 X 0.93105 0.86920 35 N 3 Y 0.54996 0.50326 36 N 3 Z 0.74865 0.68636 37 N 3 X 0.51506 0.54944 38 N 3 Y 0.46709 0.49282 39 N 3 Z 0.28502 0.39967 40 N 3 XX 0.02129 0.18317 41 N 3 YY 0.00882 0.15392 42 N 3 ZZ 0.00785 0.20113 43 N 3 XY 0.01511 0.00995 44 N 3 XZ 0.00953 0.03613 45 N 3 YZ 0.00000 0.01685 46 N 4 S 2.00329 1.89829 47 N 4 S 0.80720 0.59132 48 N 4 S 0.79819 0.40889 49 N 4 X 0.93105 0.86920 50 N 4 Y 0.54996 0.50326 51 N 4 Z 0.74865 0.68636 52 N 4 X 0.51506 0.54944 53 N 4 Y 0.46709 0.49282 54 N 4 Z 0.28502 0.39967 55 N 4 XX 0.02129 0.18317 56 N 4 YY 0.00882 0.15392 57 N 4 ZZ 0.00785 0.20113 58 N 4 XY 0.01511 0.00995 59 N 4 XZ 0.00953 0.03613 60 N 4 YZ 0.00000 0.01685 61 N 5 S 2.00329 1.89829 62 N 5 S 0.80720 0.59132 63 N 5 S 0.79819 0.40889 64 N 5 X 0.93105 0.86920 65 N 5 Y 0.54996 0.50326 66 N 5 Z 0.74865 0.68636 67 N 5 X 0.51506 0.54944 68 N 5 Y 0.46709 0.49282 69 N 5 Z 0.28502 0.39967 70 N 5 XX 0.02129 0.18317 71 N 5 YY 0.00882 0.15392 72 N 5 ZZ 0.00785 0.20113 73 N 5 XY 0.01511 0.00995 74 N 5 XZ 0.00953 0.03613 75 N 5 YZ 0.00000 0.01685 76 N 6 S 2.00329 1.89829 77 N 6 S 0.80720 0.59132 78 N 6 S 0.79819 0.40889 79 N 6 X 0.93105 0.86920 80 N 6 Y 0.54996 0.50326 81 N 6 Z 0.74865 0.68636 82 N 6 X 0.51506 0.54944 83 N 6 Y 0.46709 0.49282 84 N 6 Z 0.28502 0.39967 85 N 6 XX 0.02129 0.18317 86 N 6 YY 0.00882 0.15392 87 N 6 ZZ 0.00785 0.20113 88 N 6 XY 0.01511 0.00995 89 N 6 XZ 0.00953 0.03613 90 N 6 YZ 0.00000 0.01685 91 H 7 S 0.75790 0.60662 92 H 7 S 0.12568 0.23007 93 H 7 X 0.00256 0.00947 94 H 7 Y 0.00477 0.01533 95 H 7 Z 0.02474 0.04782 96 H 8 S 0.75790 0.60662 97 H 8 S 0.12568 0.23007 98 H 8 X 0.00256 0.00947 99 H 8 Y 0.00477 0.01533 100 H 8 Z 0.02474 0.04782 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.4691822 2 -0.0234854 4.4691822 3 0.5215605 -0.0825745 6.4615786 4 0.5215605 -0.0825745 -0.0487364 6.4615786 5 -0.0825745 0.5215605 0.3492633 -0.0111875 6.4615786 6 -0.0825745 0.5215605 -0.0111875 0.3492633 -0.0487364 7 0.4251086 -0.0006020 -0.0248273 -0.0248273 0.0030085 8 -0.0006020 0.4251086 0.0030085 0.0030085 -0.0248273 6 7 8 6 6.4615786 7 0.0030085 0.5347645 8 -0.0248273 0.0000212 0.5347645 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.748175 0.251825 6.089844 -0.089844 2 C 5.748175 0.251825 6.089844 -0.089844 3 N 7.168085 -0.168085 7.000420 -0.000420 4 N 7.168085 -0.168085 7.000420 -0.000420 5 N 7.168085 -0.168085 7.000420 -0.000420 6 N 7.168085 -0.168085 7.000420 -0.000420 7 H 0.915655 0.084345 0.909316 0.090684 8 H 0.915655 0.084345 0.909316 0.090684 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75 2 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75 3 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 4 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 5 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 6 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 7 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92 8 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92 ------------------------------- 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 2.521 0.090 1 3 1.336 1.475 1 4 1.336 1.475 1 7 1.078 0.981 2 5 1.336 1.475 2 6 1.336 1.475 2 8 1.078 0.981 3 5 1.323 1.374 3 6 2.730 0.098 4 5 2.730 0.098 4 6 1.323 1.374 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.023 4.023 0.000 2 C 4.023 4.023 0.000 3 N 2.958 2.958 0.000 4 N 2.958 2.958 -0.000 5 N 2.958 2.958 0.000 6 N 2.958 2.958 -0.000 7 H 0.993 0.993 0.000 8 H 0.993 0.993 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 93.65% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CCL TOTAL NUMBER OF MOS = 94 NUMBER OF OCCUPIED MOS = 21 NUMBER OF FROZEN CORE MOS = 6 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 6 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 94 TOTAL NUMBER OF MOLECULAR ORBITALS = 94 TOTAL NUMBER OF ATOMIC ORBITALS = 100 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 = -348.3440363550 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 40000000 # OF WORDS NEEDED = 44550202 PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 44550202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) THIS RUN USES= 22330202 WORDS, DISTRIBUTING 2 PASSES EACH CONTAINING 44 ORBITALS OVER 1 PROCESSORS. CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 1.73 SECONDS. PASS # 2 TOOK 2.15 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 992829 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 3.97 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 96.38% 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 28817258 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6254272 WORDS. 992829 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 1138 [IJ|KL] TYPE, 17928 [AJ|KL] TYPE, 43316 [AB|IJ] TYPE, 79278 [IA|BJ] TYPE, 382425 [AB|CI] TYPE, 468744 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.89 TOTAL CPU TIME = 7.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.1 SECONDS, CPU UTILIZATION IS 96.66% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 11326211 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.8721267309 CONV.: 2.5496E-02 ITER: 2 CCSD CORR. ENERGY: -0.8982635395 CONV.: -1.2789E-02 ITER: 3 CCSD CORR. ENERGY: -0.8980133318 CONV.: -3.7722E-03 ITER: 4 CCSD CORR. ENERGY: -0.9006026536 CONV.: 2.1932E-02 ITER: 5 CCSD CORR. ENERGY: -0.9007426788 CONV.: 2.1572E-02 ITER: 6 CCSD CORR. ENERGY: -0.9024340464 CONV.: 1.7113E-02 ITER: 7 CCSD CORR. ENERGY: -0.9081073167 CONV.: 2.3001E-03 ITER: 8 CCSD CORR. ENERGY: -0.9091200458 CONV.: 4.2159E-04 ITER: 9 CCSD CORR. ENERGY: -0.9090880531 CONV.: 1.1930E-04 ITER: 10 CCSD CORR. ENERGY: -0.9091035703 CONV.: 7.1688E-05 ITER: 11 CCSD CORR. ENERGY: -0.9090995278 CONV.: 1.7840E-05 ITER: 12 CCSD CORR. ENERGY: -0.9091015101 CONV.: -4.5364E-06 ITER: 13 CCSD CORR. ENERGY: -0.9091009280 CONV.: 2.1757E-06 ITER: 14 CCSD CORR. ENERGY: -0.9091009680 CONV.: -6.4572E-07 ITER: 15 CCSD CORR. ENERGY: -0.9091008842 CONV.: 3.1665E-07 ITER: 16 CCSD CORR. ENERGY: -0.9091009136 CONV.: -1.0511E-07 ITER: 17 CCSD CORR. ENERGY: -0.9091009217 CONV.: 4.4808E-08 ITER: 18 CCSD CORR. ENERGY: -0.9091009252 CONV.: 4.4808E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.8959229380 CCSD CORRELATION ENERGY: -0.9091009252 T1 DIAGNOSTIC = 0.01224811 NORM OF THE T1 VECTOR= 0.06708568 NORM OF THE T2 VECTOR= 0.52012465 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS 0.027516 FOR I= 19 -> A= 45 T1 AMPLITUDE IS -0.019864 FOR I= 20 -> A= 34 T1 AMPLITUDE IS 0.017489 FOR I= 21 -> A= 32 T1 AMPLITUDE IS -0.016810 FOR I= 16 -> A= 29 T1 AMPLITUDE IS -0.015043 FOR I= 20 -> A= 53 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.099768 FOR I,J= 19 19 -> A,B= 22 22 T2 AMPLITUDE IS -0.083737 FOR I,J= 20 20 -> A,B= 23 23 T2 AMPLITUDE IS -0.061527 FOR I,J= 20 19 -> A,B= 22 23 T2 AMPLITUDE IS -0.049201 FOR I,J= 20 20 -> A,B= 22 22 T2 AMPLITUDE IS 0.046916 FOR I,J= 15 19 -> A,B= 22 26 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 42.48 TOTAL CPU TIME = 50.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.8 SECONDS, CPU UTILIZATION IS 99.04% SUMMARY OF RESULTS REFERENCE ENERGY: -294.6157430948 MBPT(2) ENERGY: -295.5116660328 CORR.E= -0.8959229380 CCSD ENERGY: -295.5248440201 CORR.E= -0.9091009252 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 7424392 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 13259647 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 7670767 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 7917142 WORDS. MEMORY USAGE BY WDEX: 7424392 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY INTQUAT2: 9822442 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY BAR3: 2670705 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY DENR3: 1657607 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY DENCI3: 1651965 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY EXTIB: 3598170 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY LAMBDIIS: 15827343 NEEDED, 39999912 AVAILABLE SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS ITR CONVERG. 1 0.033305635 2 0.006727193 3 0.002168812 4 0.000719227 5 0.000262176 6 0.000140444 7 0.000043097 8 0.000011992 9 0.000003788 10 0.000001878 11 0.000000546 12 0.000000179 13 0.000000076 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.0936103175 FOR I,J -> A,B = 13 13 16 16 LA2= -0.0581437165 FOR I,J -> A,B = 14 13 16 17 LA2= -0.0581437165 FOR I,J -> A,B = 13 14 17 16 LA2= -0.0795621846 FOR I,J -> A,B = 14 14 17 17 MEMORY USAGE BY DAVPR: 11026797 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY D.M. CALC.: 5282301 NEEDED, 39999912 AVAILABLE GROUND STATE CCSD PROPERTIES ---------------------------- X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- --------------------------------------------------------------------- CCSD DIPOLE MOM. 0.000000000 0.000000000 0.000000000 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9824 1.9800 1.9768 1.9706 1.9675 1.9561 1.9699 1.9616 1.9441 1.9613 1.9580 1.9515 1.9118 1.9124 1.9509 0.0922 0.0692 0.0183 0.0215 0.0470 0.0349 0.0326 0.0262 0.0360 0.0282 0.0002 0.0079 0.0069 0.0072 0.0133 0.0096 0.0064 0.0093 0.0204 0.0105 0.0130 0.0001 0.0002 0.0063 0.0061 0.0010 0.0032 0.0063 0.0027 0.0059 0.0066 0.0006 0.0075 0.0042 0.0022 0.0003 0.0057 0.0006 0.0017 0.0002 0.0031 0.0051 0.0028 0.0057 0.0002 0.0057 0.0030 0.0011 0.0007 0.0007 0.0046 0.0025 0.0017 0.0032 0.0015 0.0020 0.0013 0.0012 0.0018 0.0025 0.0014 0.0004 0.0005 0.0012 0.0029 0.0009 0.0003 0.0005 0.0001 0.0013 0.0011 0.0117 0.0008 THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 29.35 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 0.65 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 0.000000 0.000017 0.000000 0.000249 0.708461 2 C 1 S 0.000000 -0.000102 0.000000 0.000293 0.002867 3 C 1 S 0.000000 0.003461 0.000000 0.003230 -0.000683 4 C 1 X -0.000089 0.000000 -0.000050 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 Z 0.000000 0.000133 0.000000 -0.000116 -0.000473 7 C 1 X 0.001564 0.000000 -0.001488 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 -0.002436 0.000000 -0.002062 -0.001527 10 C 1 XX 0.000000 -0.000400 0.000000 -0.000411 0.000561 11 C 1 YY 0.000000 -0.000025 0.000000 0.000313 -0.000673 12 C 1 ZZ 0.000000 0.000425 0.000000 0.000098 0.000112 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000443 0.000000 -0.000459 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.000000 0.000017 0.000000 -0.000249 -0.708461 17 C 2 S 0.000000 -0.000102 0.000000 -0.000293 -0.002867 18 C 2 S 0.000000 0.003461 0.000000 -0.003230 0.000683 19 C 2 X -0.000089 0.000000 0.000050 0.000000 0.000000 20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 2 Z 0.000000 -0.000133 0.000000 -0.000116 -0.000473 22 C 2 X 0.001564 0.000000 0.001488 0.000000 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 2 Z 0.000000 0.002436 0.000000 -0.002062 -0.001527 25 C 2 XX 0.000000 -0.000400 0.000000 0.000411 -0.000561 26 C 2 YY 0.000000 -0.000025 0.000000 -0.000313 0.000673 27 C 2 ZZ 0.000000 0.000425 0.000000 -0.000098 -0.000112 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ -0.000443 0.000000 -0.000459 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 N 3 S 0.500785 0.500866 -0.500760 0.500895 0.000090 32 N 3 S 0.001285 0.001407 -0.001167 0.001401 0.000522 33 N 3 S -0.003104 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0.129126 90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 H 7 S -0.473681 0.000000 0.372955 0.000000 -0.064540 92 H 7 S 0.769460 0.000000 0.812558 -0.000000 0.915201 93 H 7 X 0.000000 -0.603535 0.000000 -0.420407 -0.000000 94 H 7 Y -0.000000 0.000000 -0.000000 -0.000000 0.000000 95 H 7 Z 0.834001 -0.000000 0.093440 0.000000 -0.054635 96 H 8 S 0.473681 -0.000000 -0.372955 0.000000 -0.064540 97 H 8 S -0.769460 -0.000000 -0.812558 -0.000000 0.915201 98 H 8 X -0.000000 -0.603535 -0.000000 0.420407 0.000000 99 H 8 Y 0.000000 -0.000000 0.000000 0.000000 -0.000000 100 H 8 Z 0.834001 -0.000000 0.093440 0.000000 0.054635 91 92 93 94 0.0002 0.0002 0.0001 0.0001 A A A A 1 C 1 S -0.000000 0.079260 -0.081450 0.067424 2 C 1 S -0.000000 0.109061 -0.066656 0.013812 3 C 1 S -0.000000 -2.378014 3.499794 -6.013066 4 C 1 X -0.273013 0.000000 -0.000000 -0.000000 5 C 1 Y -0.000000 0.000000 -0.000000 -0.000000 6 C 1 Z 0.000000 0.173762 0.267051 -0.108639 7 C 1 X -4.371932 0.000000 0.000000 -0.000000 8 C 1 Y 0.000000 -0.000000 -0.000000 0.000000 9 C 1 Z 0.000000 4.740649 0.975104 2.755407 10 C 1 XX -0.000000 -0.500049 -0.090695 -0.156252 11 C 1 YY 0.000000 0.269330 -0.450002 0.608687 12 C 1 ZZ 0.000000 0.230719 0.540697 -0.452435 13 C 1 XY 0.000000 -0.000000 0.000000 0.000000 14 C 1 XZ 0.029983 -0.000000 0.000000 0.000000 15 C 1 YZ -0.000000 0.000000 -0.000000 -0.000000 16 C 2 S -0.000000 -0.079260 -0.081450 -0.067424 17 C 2 S -0.000000 -0.109061 -0.066656 -0.013812 18 C 2 S -0.000000 2.378014 3.499794 6.013066 19 C 2 X 0.273013 -0.000000 -0.000000 0.000000 20 C 2 Y -0.000000 -0.000000 -0.000000 0.000000 21 C 2 Z -0.000000 0.173762 -0.267051 -0.108639 22 C 2 X 4.371932 -0.000000 -0.000000 0.000000 23 C 2 Y -0.000000 0.000000 0.000000 -0.000000 24 C 2 Z 0.000000 4.740649 -0.975104 2.755407 25 C 2 XX 0.000000 0.500049 -0.090695 0.156252 26 C 2 YY 0.000000 -0.269330 -0.450002 -0.608687 27 C 2 ZZ -0.000000 -0.230719 0.540697 0.452435 28 C 2 XY -0.000000 0.000000 -0.000000 -0.000000 29 C 2 XZ 0.029983 -0.000000 -0.000000 -0.000000 30 C 2 YZ -0.000000 0.000000 -0.000000 -0.000000 31 N 3 S -0.081003 -0.304581 0.110698 -0.528350 32 N 3 S -0.188023 -0.540931 0.204258 -0.931821 33 N 3 S -0.127062 3.994846 -0.840116 5.877972 34 N 3 X 0.038710 -0.073934 -0.005820 -0.027464 35 N 3 Y 0.000000 -0.000000 0.000000 0.000000 36 N 3 Z -0.122912 -0.003670 -0.006560 -0.068719 37 N 3 X -1.141434 -1.257913 0.384380 -1.796217 38 N 3 Y -0.000000 0.000000 -0.000000 -0.000000 39 N 3 Z 3.692943 -0.814953 -0.301717 -1.473056 40 N 3 XX 0.175402 0.063818 -0.092430 0.046111 41 N 3 YY 0.179355 -0.107320 0.087468 -0.283240 42 N 3 ZZ -0.354757 0.043502 0.004962 0.237129 43 N 3 XY 0.000000 -0.000000 0.000000 0.000000 44 N 3 XZ -0.151634 -0.100593 0.057757 -0.012039 45 N 3 YZ 0.000000 -0.000000 0.000000 0.000000 46 N 4 S 0.081003 -0.304581 0.110698 -0.528350 47 N 4 S 0.188023 -0.540931 0.204258 -0.931821 48 N 4 S 0.127062 3.994846 -0.840116 5.877972 49 N 4 X 0.038710 0.073934 0.005820 0.027464 50 N 4 Y -0.000000 0.000000 -0.000000 0.000000 51 N 4 Z 0.122912 -0.003670 -0.006560 -0.068719 52 N 4 X -1.141434 1.257913 -0.384380 1.796217 53 N 4 Y -0.000000 -0.000000 0.000000 -0.000000 54 N 4 Z -3.692943 -0.814953 -0.301717 -1.473056 55 N 4 XX -0.175402 0.063818 -0.092430 0.046111 56 N 4 YY -0.179355 -0.107320 0.087468 -0.283240 57 N 4 ZZ 0.354757 0.043502 0.004962 0.237129 58 N 4 XY -0.000000 -0.000000 -0.000000 0.000000 59 N 4 XZ -0.151634 0.100593 -0.057757 0.012039 60 N 4 YZ 0.000000 -0.000000 -0.000000 0.000000 61 N 5 S 0.081003 0.304581 0.110698 0.528350 62 N 5 S 0.188023 0.540931 0.204258 0.931821 63 N 5 S 0.127062 -3.994846 -0.840116 -5.877972 64 N 5 X -0.038710 0.073934 -0.005820 0.027464 65 N 5 Y 0.000000 0.000000 0.000000 -0.000000 66 N 5 Z -0.122912 -0.003670 0.006560 -0.068719 67 N 5 X 1.141434 1.257913 0.384380 1.796217 68 N 5 Y 0.000000 -0.000000 -0.000000 0.000000 69 N 5 Z 3.692943 -0.814953 0.301717 -1.473056 70 N 5 XX -0.175402 -0.063818 -0.092430 -0.046111 71 N 5 YY -0.179355 0.107320 0.087468 0.283240 72 N 5 ZZ 0.354757 -0.043502 0.004962 -0.237129 73 N 5 XY -0.000000 0.000000 -0.000000 -0.000000 74 N 5 XZ -0.151634 -0.100593 -0.057757 -0.012039 75 N 5 YZ 0.000000 -0.000000 0.000000 0.000000 76 N 6 S -0.081003 0.304581 0.110698 0.528350 77 N 6 S -0.188023 0.540931 0.204258 0.931821 78 N 6 S -0.127062 -3.994846 -0.840116 -5.877972 79 N 6 X -0.038710 -0.073934 0.005820 -0.027464 80 N 6 Y -0.000000 0.000000 0.000000 -0.000000 81 N 6 Z 0.122912 -0.003670 0.006560 -0.068719 82 N 6 X 1.141434 -1.257913 -0.384380 -1.796217 83 N 6 Y 0.000000 -0.000000 -0.000000 0.000000 84 N 6 Z -3.692943 -0.814953 0.301717 -1.473056 85 N 6 XX 0.175402 -0.063818 -0.092430 -0.046111 86 N 6 YY 0.179355 0.107320 0.087468 0.283240 87 N 6 ZZ -0.354757 -0.043502 0.004962 -0.237129 88 N 6 XY 0.000000 0.000000 -0.000000 -0.000000 89 N 6 XZ -0.151634 0.100593 0.057757 0.012039 90 N 6 YZ 0.000000 -0.000000 0.000000 0.000000 91 H 7 S -0.000000 -0.565828 -0.698965 0.281305 92 H 7 S -0.000000 -2.752291 -2.021961 0.409990 93 H 7 X 0.403452 -0.000000 -0.000000 0.000000 94 H 7 Y 0.000000 0.000000 0.000000 -0.000000 95 H 7 Z 0.000000 0.490153 0.934672 -0.749965 96 H 8 S 0.000000 0.565828 -0.698965 -0.281305 97 H 8 S 0.000000 2.752291 -2.021961 -0.409990 98 H 8 X -0.403452 0.000000 0.000000 -0.000000 99 H 8 Y -0.000000 -0.000000 -0.000000 0.000000 100 H 8 Z 0.000000 0.490153 -0.934672 -0.749965 ... END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 28.00 TOTAL CPU TIME = 78.3 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.1 SECONDS, CPU UTILIZATION IS 98.99% 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= 14706142 MEMORY REQUIRED FOR XINTRIPL= 14460862 MEMORY REQUIRED FOR XINTRIH= 9363637 MEMORY REQUIRED FOR DEN12CR= 2400240 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 25617552 MTRIP= 1 LAMBDA CORRECTION FOR ROOT NO. 0 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE GROUND STATE CCSD TOTAL ENERGY= -295.5248440201 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 -0.036730, TOTAL E= -295.5615743352 GROUND STATE CR-CC(2,3),B CORRECTION -0.034456, TOTAL E= -295.5592999090 GROUND STATE CR-CC(2,3),C CORRECTION -0.042253, TOTAL E= -295.5670969035 GROUND STATE CR-CC(2,3),D CORRECTION -0.042203, TOTAL E= -295.5670472404 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 -0.025047, TOTAL E= -295.5498910051 GROUND STATE CR-CCSD(T)IB CORRECTION -0.023417, TOTAL E= -295.5482613111 GROUND STATE CR-CCSD(T)IC CORRECTION -0.029002, TOTAL E= -295.5538456981 GROUND STATE CR-CCSD(T)ID CORRECTION -0.028966, TOTAL E= -295.5538102275 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.026444, TOTAL E= -295.5512884622 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.024811, TOTAL E= -295.5496554569 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.030407, TOTAL E= -295.5552511804 GROUND STATE CR-CCSD(T)IID CORRECTION -0.030372, TOTAL E= -295.5552156373 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: -295.5248440201 CORR.E= -0.9091009252 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -295.5615743352 CORR.E= -0.9458312403 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -295.5670472404 CORR.E= -0.9513041455 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 88.3 .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 88.28 TOTAL CPU TIME = 166.6 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 167.4 SECONDS, CPU UTILIZATION IS 99.47% -------------------------------------- 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 2.00357 1.87230 2 C 1 S 0.70572 0.50645 3 C 1 S 0.32880 0.27229 4 C 1 X 0.71526 0.63700 5 C 1 Y 0.54734 0.49636 6 C 1 Z 0.75129 0.66595 7 C 1 X 0.10890 0.28195 8 C 1 Y 0.35665 0.38669 9 C 1 Z 0.17433 0.32542 10 C 1 XX 0.04003 0.22471 11 C 1 YY 0.02836 0.08983 12 C 1 ZZ 0.02192 0.20746 13 C 1 XY 0.04039 0.04526 14 C 1 XZ 0.01213 0.08793 15 C 1 YZ 0.00000 0.01635 16 C 2 S 2.00357 1.87230 17 C 2 S 0.70572 0.50645 18 C 2 S 0.32880 0.27229 19 C 2 X 0.71526 0.63700 20 C 2 Y 0.54734 0.49636 21 C 2 Z 0.75129 0.66595 22 C 2 X 0.10890 0.28195 23 C 2 Y 0.35665 0.38669 24 C 2 Z 0.17433 0.32542 25 C 2 XX 0.04003 0.22471 26 C 2 YY 0.02836 0.08983 27 C 2 ZZ 0.02192 0.20746 28 C 2 XY 0.04039 0.04526 29 C 2 XZ 0.01213 0.08793 30 C 2 YZ 0.00000 0.01635 31 N 3 S 2.00329 1.89856 32 N 3 S 0.81726 0.59660 33 N 3 S 0.76140 0.40536 34 N 3 X 0.91163 0.85004 35 N 3 Y 0.58966 0.53886 36 N 3 Z 0.74825 0.68379 37 N 3 X 0.50799 0.54571 38 N 3 Y 0.42631 0.45841 39 N 3 Z 0.27360 0.39292 40 N 3 XX 0.02319 0.18191 41 N 3 YY 0.01221 0.15860 42 N 3 ZZ 0.01152 0.19930 43 N 3 XY 0.01927 0.01407 44 N 3 XZ 0.01272 0.04120 45 N 3 YZ 0.00000 0.02007 46 N 4 S 2.00329 1.89856 47 N 4 S 0.81726 0.59660 48 N 4 S 0.76140 0.40536 49 N 4 X 0.91163 0.85004 50 N 4 Y 0.58966 0.53886 51 N 4 Z 0.74825 0.68379 52 N 4 X 0.50799 0.54571 53 N 4 Y 0.42631 0.45841 54 N 4 Z 0.27360 0.39292 55 N 4 XX 0.02319 0.18191 56 N 4 YY 0.01221 0.15860 57 N 4 ZZ 0.01152 0.19930 58 N 4 XY 0.01927 0.01407 59 N 4 XZ 0.01272 0.04120 60 N 4 YZ 0.00000 0.02007 61 N 5 S 2.00329 1.89856 62 N 5 S 0.81726 0.59660 63 N 5 S 0.76140 0.40536 64 N 5 X 0.91163 0.85004 65 N 5 Y 0.58966 0.53886 66 N 5 Z 0.74825 0.68379 67 N 5 X 0.50799 0.54571 68 N 5 Y 0.42631 0.45841 69 N 5 Z 0.27360 0.39292 70 N 5 XX 0.02319 0.18191 71 N 5 YY 0.01221 0.15860 72 N 5 ZZ 0.01152 0.19930 73 N 5 XY 0.01927 0.01407 74 N 5 XZ 0.01272 0.04120 75 N 5 YZ 0.00000 0.02007 76 N 6 S 2.00329 1.89856 77 N 6 S 0.81726 0.59660 78 N 6 S 0.76140 0.40536 79 N 6 X 0.91163 0.85004 80 N 6 Y 0.58966 0.53886 81 N 6 Z 0.74825 0.68379 82 N 6 X 0.50799 0.54571 83 N 6 Y 0.42631 0.45841 84 N 6 Z 0.27360 0.39292 85 N 6 XX 0.02319 0.18191 86 N 6 YY 0.01221 0.15860 87 N 6 ZZ 0.01152 0.19930 88 N 6 XY 0.01927 0.01407 89 N 6 XZ 0.01272 0.04120 90 N 6 YZ 0.00000 0.02007 91 H 7 S 0.75144 0.59989 92 H 7 S 0.14440 0.23457 93 H 7 X 0.00419 0.01223 94 H 7 Y 0.00651 0.01747 95 H 7 Z 0.02221 0.04911 96 H 8 S 0.75144 0.59989 97 H 8 S 0.14440 0.23457 98 H 8 X 0.00419 0.01223 99 H 8 Y 0.00651 0.01747 100 H 8 Z 0.02221 0.04911 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.6628623 2 -0.0245659 4.6628623 3 0.4865841 -0.0808038 6.5010708 4 0.4865841 -0.0808038 -0.0497679 6.5010708 5 -0.0808038 0.4865841 0.2967491 -0.0151874 6.5010708 6 -0.0808038 0.4865841 -0.0151874 0.2967491 -0.0497679 7 0.3856363 -0.0008062 -0.0242396 -0.0242396 0.0038742 8 -0.0008062 0.3856363 0.0038742 0.0038742 -0.0242396 6 7 8 6 6.5010708 7 0.0038742 0.5846347 8 -0.0242396 0.0000197 0.5846347 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.834687 0.165313 6.115922 -0.115922 2 C 5.834687 0.165313 6.115922 -0.115922 3 N 7.118280 -0.118280 6.985403 0.014597 4 N 7.118280 -0.118280 6.985403 0.014597 5 N 7.118280 -0.118280 6.985403 0.014597 6 N 7.118280 -0.118280 6.985403 0.014597 7 H 0.928754 0.071246 0.913273 0.086727 8 H 0.928754 0.071246 0.913273 0.086727 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.04 2.65 0.14 0.00 0.00 0.00 0.00 5.83 2 C 3.04 2.65 0.14 0.00 0.00 0.00 0.00 5.83 3 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12 4 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12 5 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12 6 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12 7 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 8 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 ------------------------------- 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 2.521 0.071 1 3 1.336 1.412 1 4 1.336 1.412 1 7 1.078 0.926 2 5 1.336 1.412 2 6 1.336 1.412 2 8 1.078 0.926 3 5 1.323 1.256 3 6 2.730 0.079 4 5 2.730 0.079 4 6 1.323 1.256 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.192 3.831 0.361 2 C 4.192 3.831 0.361 3 N 3.183 2.764 0.420 4 N 3.183 2.764 0.420 5 N 3.183 2.764 0.420 6 N 3.183 2.764 0.420 7 H 1.007 0.946 0.062 8 H 1.007 0.946 0.062 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 166.6 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 167.5 SECONDS, CPU UTILIZATION IS 99.47% 28817346 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:42:22 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 158.329 + 8.263 = 166.592 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-8.local were: -rw-rw-r-- 1 scemama scemama 534306 Jul 26 16:42 /state/partition1/1174841/tetrazine.dat -rw-rw-r-- 1 scemama scemama 912 Jul 26 16:39 /state/partition1/1174841/tetrazine.F05 -rw-rw-r-- 1 scemama scemama 75426704 Jul 26 16:39 /state/partition1/1174841/tetrazine.F08 -rw-rw-r-- 1 scemama scemama 12092408 Jul 26 16:39 /state/partition1/1174841/tetrazine.F09 -rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:42 /state/partition1/1174841/tetrazine.F10 -rw-rw-r-- 1 scemama scemama 2849792 Jul 26 16:40 /state/partition1/1174841/tetrazine.F70 -rw-rw-r-- 1 scemama scemama 96009600 Jul 26 16:40 /state/partition1/1174841/tetrazine.F71 -rw-rw-r-- 1 scemama scemama 697118464 Jul 26 16:39 /state/partition1/1174841/tetrazine.F72 -rw-rw-r-- 1 scemama scemama 61320 Jul 26 16:40 /state/partition1/1174841/tetrazine.F73 -rw-rw-r-- 1 scemama scemama 134290800 Jul 26 16:40 /state/partition1/1174841/tetrazine.F74 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174841/tetrazine.F75 -rw-rw-r-- 1 scemama scemama 9855000 Jul 26 16:41 /state/partition1/1174841/tetrazine.F76 -rw-rw-r-- 1 scemama scemama 233410200 Jul 26 16:41 /state/partition1/1174841/tetrazine.F77 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F80 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F81 -rw-rw-r-- 1 scemama scemama 9592200 Jul 26 16:40 /state/partition1/1174841/tetrazine.F82 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F83 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F84 -rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:40 /state/partition1/1174841/tetrazine.F85 -rw-rw-r-- 1 scemama scemama 227185928 Jul 26 16:40 /state/partition1/1174841/tetrazine.F86 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F87 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F88 -rw-rw-r-- 1 scemama scemama 9600960 Jul 26 16:40 /state/partition1/1174841/tetrazine.F89 -rw-rw-r-- 1 scemama scemama 682112 Jul 26 16:40 /state/partition1/1174841/tetrazine.F90 -rw-rw-r-- 1 scemama scemama 2557920 Jul 26 16:40 /state/partition1/1174841/tetrazine.F91 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F92 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F93 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F94 -rw-rw-r-- 1 scemama scemama 43800 Jul 26 16:40 /state/partition1/1174841/tetrazine.F95 -rw-rw-r-- 1 scemama scemama 47961000 Jul 26 16:40 /state/partition1/1174841/tetrazine.F96 -rw-rw-r-- 1 scemama scemama 19201920 Jul 26 16:40 /state/partition1/1174841/tetrazine.F97 -rw-rw-r-- 1 scemama scemama 43800 Jul 26 16:40 /state/partition1/1174841/tetrazine.F98 -rw-rw-r-- 1 scemama scemama 47961000 Jul 26 16:40 /state/partition1/1174841/tetrazine.F99