----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-3.local under operating system Linux at Mon Jul 26 16:12:23 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-3 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/partition1/1174829 GAMESS supplementary output files will be written to /state/partition1/1174829 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 16:12:24 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) INPUT CARD> MAXIT=100 INPUT CARD> ISPHER=1 INPUT CARD> MULT=1 INPUT CARD> ICHARG=0 INPUT CARD> MPLEVL=0 INPUT CARD> MAXIT=200 INPUT CARD> $END INPUT CARD> INPUT CARD> $SYSTEM INPUT CARD> MEMORY=40000000 INPUT CARD> PARALL=.FALSE. INPUT CARD> $END INPUT CARD> INPUT CARD> $GUESS INPUT CARD> GUESS=HUCKEL INPUT CARD> $END INPUT CARD> INPUT CARD> $SCF INPUT CARD> SOSCF=.T. INPUT CARD> DIIS=.F. INPUT CARD> NOCONV=.F. INPUT CARD> SHIFT=.T. INPUT CARD> DAMP=.T. INPUT CARD> RSTRCT=.F. INPUT CARD> $END INPUT CARD> INPUT CARD> $BASIS INPUT CARD> GBASIS=CCD INPUT CARD> $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>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-CC(Q) VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 100 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 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 94 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 94 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 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 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 30.00% ---------------------- 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= 1.9 SECONDS, CPU UTILIZATION IS 95.72% -------------------------- 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 = 1.12 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 93.27% ---------------------------------------------------------------- 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 = 0.02 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.02% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CC(Q) 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 1.71 SECONDS. PASS # 2 TOOK 2.16 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 96.10% ----------------------- COUPLED-CLUSTER PROGRAM ----------------------- ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD CCSD[T] CCSD(T) R-CCSD[T] R-CCSD(T) CR-CCSD[T] CR-CCSD(T) THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 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 = 0.88 TOTAL CPU TIME = 7.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.1 SECONDS, CPU UTILIZATION IS 96.41% 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 = 42.26 TOTAL CPU TIME = 50.0 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.6 SECONDS, CPU UTILIZATION IS 98.95% MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 9259904 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 7424392 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 13259647 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7670767 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7917142 WORDS. MEMORY USAGE BY WDEX: 7424392 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY INTQUAT2: 9822442 NEEDED, 39999912 AVAILABLE MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9258809 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7669672 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7916047 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9258809 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2788162 WORDS. MEMORY USAGE BY RANK1: 3986092 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY T2HPT2: 10791225 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY T2PPT2: 9592200 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY T2HHT3: 6105750 NEEDED, 39999912 AVAILABLE MEMORY USAGE BY T2WWT3: 10822442 NEEDED, 39999912 AVAILABLE MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.17985375 WORDS SUMMARY OF RESULTS REFERENCE ENERGY: -294.6157430948 MBPT(2) ENERGY: -295.5116660328 CORR.E= -0.8959229380 CCSD ENERGY: -295.5248440201 CORR.E= -0.9091009252 CCSD[T] ENERGY: -295.5693130530 CORR.E= -0.9535699581 CCSD(T) ENERGY: -295.5679912846 CORR.E= -0.9522481897 R-CCSD[T] ENERGY: -295.5578922308 CORR.E= -0.9421491360 R-CCSD(T) ENERGY: -295.5568707452 CORR.E= -0.9411276503 CR-CCSD[T] ENERGY: -295.5543222037 CORR.E= -0.9385791089 CR-CCSD(T) ENERGY: -295.5533583992 CORR.E= -0.9376153043 R-CCSD[T] DENOMINATOR 1.3455806495 R-CCSD(T) DENOMINATOR 1.3472268670 CCSD(TQ),B ENERGY: -295.5686908730 CORR.E= -0.9529477782 R1-CCSD(TQ),A ENERGY: -295.5562110279 CORR.E= -0.9404679331 R1-CCSD(TQ),B ENERGY: -295.5562385916 CORR.E= -0.9404954968 R2-CCSD(TQ),A ENERGY: -295.5570183181 CORR.E= -0.9412752232 R2-CCSD(TQ),B ENERGY: -295.5567022411 CORR.E= -0.9409591463 CR-CCSD(TQ),A ENERGY: -295.5570211657 CORR.E= -0.9412780709 CR-CCSD(TQ),B ENERGY: -295.5567570668 CORR.E= -0.9410139720 CCSD(TQ),A DENOMINATOR 1.3943019052 CCSD(TQ),B DENOMINATOR 1.3966380413 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -295.5567570668 ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... STEP CPU TIME = 834.57 TOTAL CPU TIME = 884.6 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 891.4 SECONDS, CPU UTILIZATION IS 99.23% 28817346 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:27:16 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 842.383 + 42.242 = 884.626 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-3.local were: -rw-rw-r-- 1 scemama scemama 153893 Jul 26 16:12 /state/partition1/1174829/tetrazine.dat -rw-rw-r-- 1 scemama scemama 914 Jul 26 16:12 /state/partition1/1174829/tetrazine.F05 -rw-rw-r-- 1 scemama scemama 75426704 Jul 26 16:12 /state/partition1/1174829/tetrazine.F08 -rw-rw-r-- 1 scemama scemama 12092408 Jul 26 16:12 /state/partition1/1174829/tetrazine.F09 -rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:27 /state/partition1/1174829/tetrazine.F10 -rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:21 /state/partition1/1174829/tetrazine.F41 -rw-rw-r-- 1 scemama scemama 42632 Jul 26 16:21 /state/partition1/1174829/tetrazine.F42 -rw-rw-r-- 1 scemama scemama 4316490000 Jul 26 16:26 /state/partition1/1174829/tetrazine.F43 -rw-rw-r-- 1 scemama scemama 59651200 Jul 26 16:21 /state/partition1/1174829/tetrazine.F61 -rw-rw-r-- 1 scemama scemama 2849792 Jul 26 16:13 /state/partition1/1174829/tetrazine.F70 -rw-rw-r-- 1 scemama scemama 96009600 Jul 26 16:13 /state/partition1/1174829/tetrazine.F71 -rw-rw-r-- 1 scemama scemama 697118464 Jul 26 16:12 /state/partition1/1174829/tetrazine.F72 -rw-rw-r-- 1 scemama scemama 35040 Jul 26 16:13 /state/partition1/1174829/tetrazine.F73 -rw-rw-r-- 1 scemama scemama 67145400 Jul 26 16:13 /state/partition1/1174829/tetrazine.F74 -rw-rw-r-- 1 scemama scemama 4139140880 Jul 26 16:14 /state/partition1/1174829/tetrazine.F75 -rw-rw-r-- 1 scemama scemama 7884000 Jul 26 16:14 /state/partition1/1174829/tetrazine.F76 -rw-rw-r-- 1 scemama scemama 186728160 Jul 26 16:14 /state/partition1/1174829/tetrazine.F77 -rw-rw-r-- 1 scemama scemama 76737600 Jul 26 16:21 /state/partition1/1174829/tetrazine.F79 -rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:13 /state/partition1/1174829/tetrazine.F85 -rw-rw-r-- 1 scemama scemama 227185928 Jul 26 16:21 /state/partition1/1174829/tetrazine.F86