----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-5.local under operating system Linux at Mon Jul 26 16:36:41 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-5 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda5 261896396 61468 248508288 1% /state/partition1 GAMESS temporary binary files will be written to /state/partition1/1174837 GAMESS supplementary output files will be written to /state/partition1/1174837 Copying input file pyridazine.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 pyridazine ****************************************************** * 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 16:36:42 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL INPUT CARD> MAXIT=100 INPUT CARD> ISPHER=1 INPUT CARD> MULT=1 INPUT CARD> ICHARG=0 INPUT CARD> MPLEVL=0 INPUT CARD> MAXIT=200 INPUT CARD> $END INPUT CARD> INPUT CARD> $SYSTEM INPUT CARD> MEMORY=40000000 INPUT CARD> PARALL=.FALSE. INPUT CARD> $END INPUT CARD> INPUT CARD> $GUESS INPUT CARD> GUESS=HUCKEL INPUT CARD> $END INPUT CARD> INPUT CARD> $SCF INPUT CARD> SOSCF=.T. INPUT CARD> DIIS=.F. INPUT CARD> NOCONV=.F. INPUT CARD> SHIFT=.T. INPUT CARD> DAMP=.T. INPUT CARD> RSTRCT=.F. INPUT CARD> $END INPUT CARD> INPUT CARD> $BASIS INPUT CARD> GBASIS=CCD INPUT CARD> $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>title INPUT CARD>C1 0 INPUT CARD>C 6.0 0.00000000 0.68872866 -1.22532499 INPUT CARD>C 6.0 0.00000000 -0.68872866 -1.22532499 INPUT CARD>C 6.0 0.00000000 1.31909012 0.01859220 INPUT CARD>C 6.0 0.00000000 -1.31909012 0.01859220 INPUT CARD>N 7.0 0.00000000 0.66797114 1.18061915 INPUT CARD>N 7.0 0.00000000 -0.66797114 1.18061915 INPUT CARD>H 1.0 0.00000000 2.39613649 0.10212978 INPUT CARD>H 1.0 0.00000000 -2.39613649 0.10212978 INPUT CARD>H 1.0 0.00000000 1.26479437 -2.13770502 INPUT CARD>H 1.0 0.00000000 -1.26479437 -2.13770502 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 1.3015084473 -2.3155284770 C 6.0 0.0000000000 -1.3015084473 -2.3155284770 C 6.0 0.0000000000 2.4927188799 0.0351341635 C 6.0 0.0000000000 -2.4927188799 0.0351341635 N 7.0 0.0000000000 1.2622824223 2.2310466894 N 7.0 0.0000000000 -1.2622824223 2.2310466894 H 1.0 0.0000000000 4.5280413953 0.1929972994 H 1.0 0.0000000000 -4.5280413953 0.1929972994 H 1.0 0.0000000000 2.3901147901 -4.0396767304 H 1.0 0.0000000000 -2.3901147901 -4.0396767304 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 N 1 C 0.0000000 1.3774573 * 1.3945198 * 2.3619200 * 2.4060337 * 2 C 1.3774573 * 0.0000000 2.3619200 * 1.3945198 * 2.7621009 * 3 C 1.3945198 * 2.3619200 * 0.0000000 2.6381802 * 1.3320145 * 4 C 2.3619200 * 1.3945198 * 2.6381802 * 0.0000000 2.3018947 * 5 N 2.4060337 * 2.7621009 * 1.3320145 * 2.3018947 * 0.0000000 6 N 2.7621009 * 2.4060337 * 2.3018947 * 1.3320145 * 1.3359423 * 7 H 2.1627246 * 3.3583521 1.0802812 * 3.7161657 2.0370800 * 8 H 3.3583521 2.1627246 * 3.7161657 1.0802812 * 3.2483680 9 H 1.0790223 * 2.1560820 * 2.1569807 * 3.3654237 3.3715684 10 H 2.1560820 * 1.0790223 * 3.3654237 2.1569807 * 3.8401638 6 N 7 H 8 H 9 H 10 H 1 C 2.7621009 * 2.1627246 * 3.3583521 1.0790223 * 2.1560820 * 2 C 2.4060337 * 3.3583521 2.1627246 * 2.1560820 * 1.0790223 * 3 C 2.3018947 * 1.0802812 * 3.7161657 2.1569807 * 3.3654237 4 C 1.3320145 * 3.7161657 1.0802812 * 3.3654237 2.1569807 * 5 N 1.3359423 * 2.0370800 * 3.2483680 3.3715684 3.8401638 6 N 0.0000000 3.2483680 2.0370800 * 3.8401638 3.3715684 7 H 3.2483680 0.0000000 4.7922730 2.5093415 * 4.2917682 8 H 2.0370800 * 4.7922730 0.0000000 4.2917682 2.5093415 * 9 H 3.8401638 2.5093415 * 4.2917682 0.0000000 2.5295887 * 10 H 3.3715684 4.2917682 2.5093415 * 2.5295887 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 6665.0000000 0.000691583963 1 S 2 1000.0000000 0.005325796153 1 S 3 228.0000000 0.027060721042 1 S 4 64.7100000 0.101656846141 1 S 5 21.0600000 0.274574823617 1 S 6 7.4950000 0.448294318924 1 S 7 2.7970000 0.284902610715 1 S 8 0.5215000 0.015194859206 2 S 9 6665.0000000 -0.000293269653 2 S 10 1000.0000000 -0.002318035474 2 S 11 228.0000000 -0.011499786039 2 S 12 64.7100000 -0.046826727010 2 S 13 21.0600000 -0.128466168750 2 S 14 7.4950000 -0.301266272463 2 S 15 2.7970000 -0.255630702330 2 S 16 0.5215000 1.093793361012 3 S 17 0.1596000 1.000000000000 4 P 18 9.4390000 0.056979251590 4 P 19 2.0020000 0.313207211501 4 P 20 0.5456000 0.760376741738 5 P 21 0.1517000 1.000000000000 6 D 22 0.5500000 1.000000000000 C 7 S 23 6665.0000000 0.000691583963 7 S 24 1000.0000000 0.005325796153 7 S 25 228.0000000 0.027060721042 7 S 26 64.7100000 0.101656846141 7 S 27 21.0600000 0.274574823617 7 S 28 7.4950000 0.448294318924 7 S 29 2.7970000 0.284902610715 7 S 30 0.5215000 0.015194859206 8 S 31 6665.0000000 -0.000293269653 8 S 32 1000.0000000 -0.002318035474 8 S 33 228.0000000 -0.011499786039 8 S 34 64.7100000 -0.046826727010 8 S 35 21.0600000 -0.128466168750 8 S 36 7.4950000 -0.301266272463 8 S 37 2.7970000 -0.255630702330 8 S 38 0.5215000 1.093793361012 9 S 39 0.1596000 1.000000000000 10 P 40 9.4390000 0.056979251590 10 P 41 2.0020000 0.313207211501 10 P 42 0.5456000 0.760376741738 11 P 43 0.1517000 1.000000000000 12 D 44 0.5500000 1.000000000000 C 13 S 45 6665.0000000 0.000691583963 13 S 46 1000.0000000 0.005325796153 13 S 47 228.0000000 0.027060721042 13 S 48 64.7100000 0.101656846141 13 S 49 21.0600000 0.274574823617 13 S 50 7.4950000 0.448294318924 13 S 51 2.7970000 0.284902610715 13 S 52 0.5215000 0.015194859206 14 S 53 6665.0000000 -0.000293269653 14 S 54 1000.0000000 -0.002318035474 14 S 55 228.0000000 -0.011499786039 14 S 56 64.7100000 -0.046826727010 14 S 57 21.0600000 -0.128466168750 14 S 58 7.4950000 -0.301266272463 14 S 59 2.7970000 -0.255630702330 14 S 60 0.5215000 1.093793361012 15 S 61 0.1596000 1.000000000000 16 P 62 9.4390000 0.056979251590 16 P 63 2.0020000 0.313207211501 16 P 64 0.5456000 0.760376741738 17 P 65 0.1517000 1.000000000000 18 D 66 0.5500000 1.000000000000 C 19 S 67 6665.0000000 0.000691583963 19 S 68 1000.0000000 0.005325796153 19 S 69 228.0000000 0.027060721042 19 S 70 64.7100000 0.101656846141 19 S 71 21.0600000 0.274574823617 19 S 72 7.4950000 0.448294318924 19 S 73 2.7970000 0.284902610715 19 S 74 0.5215000 0.015194859206 20 S 75 6665.0000000 -0.000293269653 20 S 76 1000.0000000 -0.002318035474 20 S 77 228.0000000 -0.011499786039 20 S 78 64.7100000 -0.046826727010 20 S 79 21.0600000 -0.128466168750 20 S 80 7.4950000 -0.301266272463 20 S 81 2.7970000 -0.255630702330 20 S 82 0.5215000 1.093793361012 21 S 83 0.1596000 1.000000000000 22 P 84 9.4390000 0.056979251590 22 P 85 2.0020000 0.313207211501 22 P 86 0.5456000 0.760376741738 23 P 87 0.1517000 1.000000000000 24 D 88 0.5500000 1.000000000000 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 H 43 S 143 13.0100000 0.033498726390 43 S 144 1.9620000 0.234800801174 43 S 145 0.4446000 0.813682957883 44 S 146 0.1220000 1.000000000000 45 P 147 0.7270000 1.000000000000 H 46 S 148 13.0100000 0.033498726390 46 S 149 1.9620000 0.234800801174 46 S 150 0.4446000 0.813682957883 47 S 151 0.1220000 1.000000000000 48 P 152 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 48 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110 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 = 10 THE NUCLEAR REPULSION ENERGY IS 208.2703084531 $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= 1 110 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 104 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 104 ..... 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 33.33% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% ------------- 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 100016 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 110 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 104 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 = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44% ---------------------- 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 91572 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 6105 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 = 1867 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2713 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3757 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7134 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12131 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13698 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7056 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1351 II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11648 II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 440 II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13304 II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11558 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8011 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6556 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7135 II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12088 II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3942 II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14595 II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 763 II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 7034 II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 2250 II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 5746 II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =10874 II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 717 II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =12982 II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 3979 II,JST,KST,LST = 34 1 1 1 NREC = 164 INTLOC = 1015 II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 5405 II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =11351 II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC =14733 II,JST,KST,LST = 38 1 1 1 NREC = 301 INTLOC = 6671 II,JST,KST,LST = 39 1 1 1 NREC = 315 INTLOC =12947 II,JST,KST,LST = 40 1 1 1 NREC = 354 INTLOC = 6571 II,JST,KST,LST = 41 1 1 1 NREC = 369 INTLOC = 6664 II,JST,KST,LST = 42 1 1 1 NREC = 386 INTLOC = 3915 II,JST,KST,LST = 43 1 1 1 NREC = 428 INTLOC =11135 II,JST,KST,LST = 44 1 1 1 NREC = 445 INTLOC =12984 II,JST,KST,LST = 45 1 1 1 NREC = 465 INTLOC = 5609 II,JST,KST,LST = 46 1 1 1 NREC = 511 INTLOC = 5836 II,JST,KST,LST = 47 1 1 1 NREC = 531 INTLOC = 616 II,JST,KST,LST = 48 1 1 1 NREC = 553 INTLOC = 6483 SCHWARZ INEQUALITY TEST SKIPPED 27186 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9077450 606 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 2.45 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 96.89% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 208.2703084531 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 1743 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -261.9355886824 -261.9355886824 0.163592029 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -262.6020283834 -0.6664397010 0.085553437 0.065815753 0.000000000 0.000000000 3 2 0 -262.6489146496 -0.0468862663 0.046230696 0.034044504 0.000000000 0.000000000 4 3 0 -262.6690329423 -0.0201182927 0.009444920 0.004769674 0.000000000 0.000000000 5 4 0 -262.6697424850 -0.0007095427 0.003142913 0.002478743 0.000000000 0.000000000 6 5 0 -262.6698638447 -0.0001213596 0.000876637 0.000470747 0.000000000 0.000000000 7 6 0 -262.6698713260 -0.0000074813 0.000464642 0.000245808 0.000000000 0.000000000 8 7 0 -262.6698730656 -0.0000017396 0.000188475 0.000126246 0.000000000 0.000000000 9 8 0 -262.6698733752 -0.0000003096 0.000080433 0.000043388 0.000000000 0.000000000 10 9 0 -262.6698734468 -0.0000000717 0.000038896 0.000018376 0.000000000 0.000000000 11 10 0 -262.6698734548 -0.0000000080 0.000009960 0.000003943 0.000000000 0.000000000 12 11 0 -262.6698734553 -0.0000000005 0.000002892 0.000000827 0.000000000 0.000000000 13 12 0 -262.6698734554 -0.0000000000 0.000000441 0.000000181 0.000000000 0.000000000 14 13 0 -262.6698734554 -0.0000000000 0.000000126 0.000000059 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= 1.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -262.6698734554 AFTER 14 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.6110 -15.6102 -11.2869 -11.2869 -11.2751 A A A A A 1 C 1 S -0.000032 -0.000141 0.031630 0.034650 0.707564 2 C 1 S -0.000080 -0.000237 0.000135 -0.000133 0.002990 3 C 1 S -0.000654 0.004049 -0.002179 0.001545 -0.005369 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.000081 0.000046 -0.000036 -0.000131 0.000051 6 C 1 Z -0.000160 0.000043 -0.000066 -0.000076 -0.000014 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000753 -0.002110 0.003302 0.000710 -0.000327 9 C 1 Z -0.000976 0.001610 0.000252 0.000392 -0.000936 10 C 1 XX -0.000015 -0.000034 0.000392 0.000188 -0.000208 11 C 1 YY 0.000155 -0.000094 -0.000200 0.000000 0.000047 12 C 1 ZZ -0.000140 0.000129 -0.000192 -0.000188 0.000161 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000031 -0.000049 -0.000037 -0.000063 -0.000063 16 C 2 S -0.000032 0.000141 -0.031630 0.034650 0.707564 17 C 2 S -0.000080 0.000237 -0.000135 -0.000133 0.002990 18 C 2 S -0.000654 -0.004049 0.002179 0.001545 -0.005369 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.000081 0.000046 -0.000036 0.000131 -0.000051 21 C 2 Z -0.000160 -0.000043 0.000066 -0.000076 -0.000014 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y -0.000753 -0.002110 0.003302 -0.000710 0.000327 24 C 2 Z -0.000976 -0.001610 -0.000252 0.000392 -0.000936 25 C 2 XX -0.000015 0.000034 -0.000392 0.000188 -0.000208 26 C 2 YY 0.000155 0.000094 0.000200 0.000000 0.000047 27 C 2 ZZ -0.000140 -0.000129 0.000192 -0.000188 0.000161 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ -0.000031 -0.000049 -0.000037 0.000063 0.000063 31 C 3 S -0.000060 -0.000135 0.707875 0.707560 -0.035165 32 C 3 S -0.000203 -0.000145 0.003098 0.002782 -0.000438 33 C 3 S 0.003223 -0.003709 -0.003295 -0.003920 0.002363 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 3 Y 0.000136 0.000074 -0.000214 -0.000084 0.000017 36 C 3 Z -0.000044 -0.000012 0.000229 0.000188 0.000041 37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 3 Y -0.002511 0.002373 -0.000716 -0.000526 -0.001035 39 C 3 Z 0.000932 -0.000765 0.002375 0.001469 -0.000902 40 C 3 XX -0.000057 -0.000168 -0.000559 -0.000590 0.000176 41 C 3 YY 0.000268 -0.000108 0.000160 0.000274 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0.000000 -0.465551 -0.460422 -0.139195 73 N 5 XY 0.000000 0.845715 0.000000 0.000000 0.000000 74 N 5 XZ 0.000000 -0.294372 0.000000 0.000000 0.000000 75 N 5 YZ 0.303602 0.000000 -0.180183 -0.000020 -0.038746 76 N 6 S 0.249006 0.000000 -0.364211 -0.254639 -0.185650 77 N 6 S 0.476530 0.000000 -0.640496 -0.567701 -0.405760 78 N 6 S -1.705347 0.000000 4.046692 0.440449 0.240950 79 N 6 X 0.000000 0.004540 0.000000 0.000000 0.000000 80 N 6 Y 0.350616 0.000000 0.005505 -0.130517 0.074453 81 N 6 Z 0.211676 0.000000 -0.168352 0.228022 0.209211 82 N 6 X 0.000000 0.096930 0.000000 0.000000 0.000000 83 N 6 Y 0.086206 0.000000 1.548443 -0.054004 -0.770407 84 N 6 Z 0.704390 0.000000 -1.245588 0.044074 -0.400038 85 N 6 XX 0.434455 0.000000 -0.564892 -0.050528 0.013609 86 N 6 YY -0.262333 0.000000 0.099341 0.510950 -0.152803 87 N 6 ZZ -0.172122 0.000000 0.465551 -0.460422 0.139195 88 N 6 XY 0.000000 0.845715 0.000000 0.000000 0.000000 89 N 6 XZ 0.000000 0.294372 0.000000 0.000000 0.000000 90 N 6 YZ -0.303602 0.000000 -0.180183 0.000020 -0.038746 91 H 7 S -0.483492 0.000000 -0.530860 0.038267 -0.147266 92 H 7 S -0.119269 0.000000 0.180523 0.043960 -0.048477 93 H 7 X 0.000000 0.054335 0.000000 0.000000 0.000000 94 H 7 Y 0.505262 0.000000 0.542934 -0.100293 0.202970 95 H 7 Z 0.141954 0.000000 0.411708 0.517394 -0.244101 96 H 8 S -0.483492 0.000000 0.530860 0.038267 0.147266 97 H 8 S -0.119269 0.000000 -0.180523 0.043960 0.048477 98 H 8 X 0.000000 -0.054335 0.000000 0.000000 0.000000 99 H 8 Y -0.505262 0.000000 0.542934 0.100293 0.202970 100 H 8 Z 0.141954 0.000000 -0.411708 0.517394 0.244101 101 H 9 S -0.122585 0.000000 -0.460203 0.077069 -0.343017 102 H 9 S -0.124827 0.000000 -0.592527 0.090932 -0.145369 103 H 9 X 0.000000 -0.004572 0.000000 0.000000 0.000000 104 H 9 Y 0.322394 0.000000 0.220891 0.197464 -0.451061 105 H 9 Z 0.063829 0.000000 -0.135653 0.125713 -0.596823 106 H 10 S -0.122585 0.000000 0.460203 0.077069 0.343017 107 H 10 S -0.124827 0.000000 0.592527 0.090932 0.145369 108 H 10 X 0.000000 0.004572 0.000000 0.000000 0.000000 109 H 10 Y -0.322394 0.000000 0.220891 -0.197464 -0.451061 110 H 10 Z 0.063829 0.000000 0.135653 0.125713 0.596823 101 102 103 104 3.2051 3.3110 3.4593 3.9123 A A A A 1 C 1 S -0.061361 0.028937 0.029770 0.083534 2 C 1 S -0.169823 -0.017024 -0.032481 0.124703 3 C 1 S -0.710762 -2.094437 -3.872343 -0.361748 4 C 1 X 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.026359 -0.155039 -0.287522 -0.178726 6 C 1 Z 0.395546 0.206768 -0.034570 0.338136 7 C 1 X 0.000000 0.000000 0.000000 0.000000 8 C 1 Y -0.119328 0.992349 0.406600 -0.409329 9 C 1 Z -0.013444 -0.238853 -1.574433 0.210039 10 C 1 XX 0.222632 0.320663 0.322696 0.205971 11 C 1 YY 0.360385 -0.036525 0.228424 0.429914 12 C 1 ZZ -0.583017 -0.284138 -0.551121 -0.635885 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.485492 0.546164 0.518916 1.402383 16 C 2 S -0.061361 -0.028937 -0.029770 -0.083534 17 C 2 S -0.169823 0.017024 0.032481 -0.124703 18 C 2 S -0.710762 2.094437 3.872343 0.361748 19 C 2 X 0.000000 0.000000 0.000000 0.000000 20 C 2 Y -0.026359 -0.155039 -0.287522 -0.178726 21 C 2 Z 0.395546 -0.206768 0.034570 -0.338136 22 C 2 X 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.119328 0.992349 0.406600 -0.409329 24 C 2 Z -0.013444 0.238853 1.574433 -0.210039 25 C 2 XX 0.222632 -0.320663 -0.322696 -0.205971 26 C 2 YY 0.360385 0.036525 -0.228424 -0.429914 27 C 2 ZZ -0.583017 0.284138 0.551121 0.635885 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ -0.485492 0.546164 0.518916 1.402383 31 C 3 S 0.125100 0.179095 -0.060004 -0.059407 32 C 3 S 0.322107 0.450618 -0.036041 -0.140874 33 C 3 S 1.166452 1.702756 3.070873 -0.169013 34 C 3 X 0.000000 0.000000 0.000000 0.000000 35 C 3 Y 0.474463 -0.247540 0.147039 0.326118 36 C 3 Z 0.090850 0.533541 0.033356 0.013637 37 C 3 X 0.000000 0.000000 0.000000 0.000000 38 C 3 Y 0.074585 -0.538404 -1.548939 0.546383 39 C 3 Z -0.049390 0.905074 -0.913903 -0.364564 40 C 3 XX -0.316536 -0.237856 -0.338983 0.015515 41 C 3 YY 1.143406 0.087962 0.352738 1.092959 42 C 3 ZZ -0.826871 0.149894 -0.013755 -1.108474 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.264111 -0.118882 0.564592 0.205109 46 C 4 S 0.125100 -0.179095 0.060004 0.059407 47 C 4 S 0.322107 -0.450618 0.036041 0.140874 48 C 4 S 1.166452 -1.702756 -3.070873 0.169013 49 C 4 X 0.000000 0.000000 0.000000 0.000000 50 C 4 Y -0.474463 -0.247540 0.147039 0.326118 51 C 4 Z 0.090850 -0.533541 -0.033356 -0.013637 52 C 4 X 0.000000 0.000000 0.000000 0.000000 53 C 4 Y -0.074585 -0.538404 -1.548939 0.546383 54 C 4 Z -0.049390 -0.905074 0.913903 0.364564 55 C 4 XX -0.316536 0.237856 0.338983 -0.015515 56 C 4 YY 1.143406 -0.087962 -0.352738 -1.092959 57 C 4 ZZ -0.826871 -0.149894 0.013755 1.108474 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ -0.264111 -0.118882 0.564592 0.205109 61 N 5 S 0.190776 0.165548 0.392955 -0.016475 62 N 5 S 0.384944 0.325245 0.639924 0.047769 63 N 5 S -0.442239 -0.949178 -4.151041 1.299744 64 N 5 X 0.000000 0.000000 0.000000 0.000000 65 N 5 Y 0.146846 -0.117689 0.407045 0.022970 66 N 5 Z -0.165452 0.046713 -0.078744 -0.100224 67 N 5 X 0.000000 0.000000 0.000000 0.000000 68 N 5 Y 0.073216 -1.371817 2.151066 -0.006006 69 N 5 Z 0.276640 0.974401 0.458383 -0.207330 70 N 5 XX 0.137472 0.171163 0.567296 -0.253469 71 N 5 YY 0.152715 0.400146 -1.044178 0.522661 72 N 5 ZZ -0.290187 -0.571309 0.476882 -0.269192 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 75 N 5 YZ -0.196167 0.773127 0.016725 -0.698998 76 N 6 S 0.190776 -0.165548 -0.392955 0.016475 77 N 6 S 0.384944 -0.325245 -0.639924 -0.047769 78 N 6 S -0.442239 0.949178 4.151041 -1.299744 79 N 6 X 0.000000 0.000000 0.000000 0.000000 80 N 6 Y -0.146846 -0.117689 0.407045 0.022970 81 N 6 Z -0.165452 -0.046713 0.078744 0.100224 82 N 6 X 0.000000 0.000000 0.000000 0.000000 83 N 6 Y -0.073216 -1.371817 2.151066 -0.006006 84 N 6 Z 0.276640 -0.974401 -0.458383 0.207330 85 N 6 XX 0.137472 -0.171163 -0.567296 0.253469 86 N 6 YY 0.152715 -0.400146 1.044178 -0.522661 87 N 6 ZZ -0.290187 0.571309 -0.476882 0.269192 88 N 6 XY 0.000000 0.000000 0.000000 0.000000 89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 90 N 6 YZ 0.196167 0.773127 0.016725 -0.698998 91 H 7 S -1.129803 -0.141760 -0.390936 -0.814509 92 H 7 S -0.233452 -0.013952 0.245883 -0.168248 93 H 7 X 0.000000 0.000000 0.000000 0.000000 94 H 7 Y 0.804526 0.095559 0.410383 0.433750 95 H 7 Z 0.018646 -0.051021 -0.224914 0.063632 96 H 8 S -1.129803 0.141760 0.390936 0.814509 97 H 8 S -0.233452 0.013952 -0.245883 0.168248 98 H 8 X 0.000000 0.000000 0.000000 0.000000 99 H 8 Y -0.804526 0.095559 0.410383 0.433750 100 H 8 Z 0.018646 0.051021 0.224914 -0.063632 101 H 9 S 0.694608 0.615948 0.631163 1.104091 102 H 9 S 0.138804 -0.005609 -0.227877 0.184594 103 H 9 X 0.000000 0.000000 0.000000 0.000000 104 H 9 Y -0.431517 -0.228010 -0.259723 -0.303438 105 H 9 Z 0.321706 0.408249 0.383943 0.539649 106 H 10 S 0.694608 -0.615948 -0.631163 -1.104091 107 H 10 S 0.138804 0.005609 0.227877 -0.184594 108 H 10 X 0.000000 0.000000 0.000000 0.000000 109 H 10 Y 0.431517 -0.228010 -0.259723 -0.303438 110 H 10 Z 0.321706 -0.408249 -0.383943 -0.539649 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.88 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 93.58% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00438 1.86672 2 C 1 S 0.66524 0.48165 3 C 1 S 0.45333 0.27007 4 C 1 X 0.51403 0.45844 5 C 1 Y 0.75952 0.67279 6 C 1 Z 0.74203 0.64947 7 C 1 X 0.42686 0.44619 8 C 1 Y 0.19172 0.30880 9 C 1 Z 0.20532 0.33917 10 C 1 XX 0.01829 0.08518 11 C 1 YY 0.01002 0.18748 12 C 1 ZZ 0.01241 0.18530 13 C 1 XY 0.00787 0.02672 14 C 1 XZ 0.03101 0.01532 15 C 1 YZ 0.00000 0.07984 16 C 2 S 2.00438 1.86672 17 C 2 S 0.66524 0.48165 18 C 2 S 0.45333 0.27007 19 C 2 X 0.51403 0.45844 20 C 2 Y 0.75952 0.67279 21 C 2 Z 0.74203 0.64947 22 C 2 X 0.42686 0.44619 23 C 2 Y 0.19172 0.30880 24 C 2 Z 0.20532 0.33917 25 C 2 XX 0.01829 0.08518 26 C 2 YY 0.01002 0.18748 27 C 2 ZZ 0.01241 0.18530 28 C 2 XY 0.00787 0.02672 29 C 2 XZ 0.03101 0.01532 30 C 2 YZ 0.00000 0.07984 31 C 3 S 2.00394 1.86959 32 C 3 S 0.67679 0.48872 33 C 3 S 0.37805 0.27022 34 C 3 X 0.51975 0.46988 35 C 3 Y 0.73433 0.65169 36 C 3 Z 0.73814 0.65151 37 C 3 X 0.40853 0.43391 38 C 3 Y 0.17933 0.34151 39 C 3 Z 0.11041 0.27864 40 C 3 XX 0.03822 0.08422 41 C 3 YY 0.01066 0.20022 42 C 3 ZZ 0.00725 0.21303 43 C 3 XY 0.01797 0.01129 44 C 3 XZ 0.03194 0.04030 45 C 3 YZ 0.00000 0.07023 46 C 4 S 2.00394 1.86959 47 C 4 S 0.67679 0.48872 48 C 4 S 0.37805 0.27022 49 C 4 X 0.51975 0.46988 50 C 4 Y 0.73433 0.65169 51 C 4 Z 0.73814 0.65151 52 C 4 X 0.40853 0.43391 53 C 4 Y 0.17933 0.34151 54 C 4 Z 0.11041 0.27864 55 C 4 XX 0.03822 0.08422 56 C 4 YY 0.01066 0.20022 57 C 4 ZZ 0.00725 0.21303 58 C 4 XY 0.01797 0.01129 59 C 4 XZ 0.03194 0.04030 60 C 4 YZ 0.00000 0.07023 61 N 5 S 2.00339 1.89835 62 N 5 S 0.79946 0.58574 63 N 5 S 0.79189 0.40664 64 N 5 X 0.57156 0.52503 65 N 5 Y 0.73109 0.66922 66 N 5 Z 0.93140 0.87336 67 N 5 X 0.48635 0.51322 68 N 5 Y 0.28211 0.39953 69 N 5 Z 0.53816 0.56161 70 N 5 XX 0.01571 0.15299 71 N 5 YY 0.01315 0.20031 72 N 5 ZZ 0.00910 0.18067 73 N 5 XY 0.00788 0.01714 74 N 5 XZ 0.01519 0.00997 75 N 5 YZ 0.00000 0.03619 76 N 6 S 2.00339 1.89835 77 N 6 S 0.79946 0.58574 78 N 6 S 0.79189 0.40664 79 N 6 X 0.57156 0.52503 80 N 6 Y 0.73109 0.66922 81 N 6 Z 0.93140 0.87336 82 N 6 X 0.48635 0.51322 83 N 6 Y 0.28211 0.39953 84 N 6 Z 0.53816 0.56161 85 N 6 XX 0.01571 0.15299 86 N 6 YY 0.01315 0.20031 87 N 6 ZZ 0.00910 0.18067 88 N 6 XY 0.00788 0.01714 89 N 6 XZ 0.01519 0.00997 90 N 6 YZ 0.00000 0.03619 91 H 7 S 0.76186 0.60838 92 H 7 S 0.15620 0.23753 93 H 7 X 0.00508 0.01627 94 H 7 Y 0.02308 0.04349 95 H 7 Z 0.00334 0.01213 96 H 8 S 0.76186 0.60838 97 H 8 S 0.15620 0.23753 98 H 8 X 0.00508 0.01627 99 H 8 Y 0.02308 0.04349 100 H 8 Z 0.00334 0.01213 101 H 9 S 0.75740 0.59331 102 H 9 S 0.16700 0.23751 103 H 9 X 0.00536 0.01632 104 H 9 Y 0.00929 0.02227 105 H 9 Z 0.01762 0.03470 106 H 10 S 0.75740 0.59331 107 H 10 S 0.16700 0.23751 108 H 10 X 0.00536 0.01632 109 H 10 Y 0.00929 0.02227 110 H 10 Z 0.01762 0.03470 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7733864 2 0.5591002 4.7733864 3 0.4970215 -0.0626358 4.5707410 4 -0.0626358 0.4970215 -0.0244678 4.5707410 5 -0.0480009 -0.0216078 0.5614941 -0.0928368 6.4710577 6 -0.0216078 -0.0480009 -0.0928368 0.5614941 0.3404951 7 -0.0467252 0.0052644 0.4293747 -0.0007536 -0.0214827 8 0.0052644 -0.0467252 -0.0007536 0.4293747 0.0035954 9 0.4241456 -0.0379131 -0.0272128 0.0045954 0.0041347 10 -0.0379131 0.4241456 0.0045954 -0.0272128 -0.0004224 6 7 8 9 10 6 6.4710577 7 0.0035954 0.5861324 8 -0.0214827 0.0000345 0.5861324 9 -0.0004224 -0.0057965 -0.0000895 0.6031288 10 0.0041347 -0.0000895 -0.0057965 -0.0079060 0.6031288 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.042035 -0.042035 6.073155 -0.073155 2 C 6.042035 -0.042035 6.073155 -0.073155 3 C 5.855320 0.144680 6.074957 -0.074957 4 C 5.855320 0.144680 6.074957 -0.074957 5 N 7.196426 -0.196426 7.029989 -0.029989 6 N 7.196426 -0.196426 7.029989 -0.029989 7 H 0.949554 0.050446 0.917793 0.082207 8 H 0.949554 0.050446 0.917793 0.082207 9 H 0.956664 0.043336 0.904106 0.095894 10 H 0.956664 0.043336 0.904106 0.095894 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04 2 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04 3 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86 4 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86 5 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20 6 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 ------------------------------- 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 1.377 1.525 1 3 1.395 1.361 1 6 2.762 0.091 1 9 1.079 0.981 2 4 1.395 1.361 2 5 2.762 0.091 2 10 1.079 0.981 3 4 2.638 0.084 3 5 1.332 1.567 3 7 1.080 0.987 4 6 1.332 1.567 4 8 1.080 0.987 5 6 1.336 1.305 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.947 3.947 -0.000 2 C 3.947 3.947 -0.000 3 C 3.995 3.995 -0.000 4 C 3.995 3.995 0.000 5 N 2.987 2.987 -0.000 6 N 2.987 2.987 0.000 7 H 0.989 0.989 -0.000 8 H 0.989 0.989 0.000 9 H 0.985 0.985 -0.000 10 H 0.985 0.985 -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 -4.289193 4.289193 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 92.02% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CCL TOTAL NUMBER OF MOS = 104 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 = 104 TOTAL NUMBER OF MOLECULAR ORBITALS = 104 TOTAL NUMBER OF ATOMIC ORBITALS = 110 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 = -321.5059071956 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 40000000 # OF WORDS NEEDED = 65932622 PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) THIS RUN USES= 33026672 WORDS, DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS. CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 2.82 SECONDS. PASS # 2 TOOK 3.58 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3052895 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 6.54 TOTAL CPU TIME = 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.4 SECONDS, CPU UTILIZATION IS 95.71% 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 39483303 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS. 3052895 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 2174 [IJ|KL] TYPE, 40885 [AJ|KL] TYPE, 111834 [AB|IJ] TYPE, 205412 [IA|BJ] TYPE, 1128414 [AB|CI] TYPE, 1564176 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 1.72 TOTAL CPU TIME = 12.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 96.19% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.8327984750 CONV.: 1.8587E-02 ITER: 2 CCSD CORR. ENERGY: -0.8546528180 CONV.: -1.0405E-02 ITER: 3 CCSD CORR. ENERGY: -0.8555017001 CONV.: -3.1327E-03 ITER: 4 CCSD CORR. ENERGY: -0.8578220094 CONV.: 1.7087E-02 ITER: 5 CCSD CORR. ENERGY: -0.8579258751 CONV.: 1.6827E-02 ITER: 6 CCSD CORR. ENERGY: -0.8593833500 CONV.: 1.3316E-02 ITER: 7 CCSD CORR. ENERGY: -0.8640540421 CONV.: 1.8426E-03 ITER: 8 CCSD CORR. ENERGY: -0.8648463885 CONV.: -3.5178E-04 ITER: 9 CCSD CORR. ENERGY: -0.8648641495 CONV.: -1.0782E-04 ITER: 10 CCSD CORR. ENERGY: -0.8648774420 CONV.: -5.8230E-05 ITER: 11 CCSD CORR. ENERGY: -0.8648732918 CONV.: -2.6437E-05 ITER: 12 CCSD CORR. ENERGY: -0.8648752188 CONV.: -1.1797E-05 ITER: 13 CCSD CORR. ENERGY: -0.8648742949 CONV.: -7.4383E-06 ITER: 14 CCSD CORR. ENERGY: -0.8648743306 CONV.: -2.6238E-06 ITER: 15 CCSD CORR. ENERGY: -0.8648744073 CONV.: -1.1029E-06 ITER: 16 CCSD CORR. ENERGY: -0.8648744643 CONV.: -1.7349E-07 ITER: 17 CCSD CORR. ENERGY: -0.8648744940 CONV.: -1.1908E-07 ITER: 18 CCSD CORR. ENERGY: -0.8648744905 CONV.: -4.0235E-08 ITER: 19 CCSD CORR. ENERGY: -0.8648744943 CONV.: -4.0235E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.8387405420 CCSD CORRELATION ENERGY: -0.8648744943 T1 DIAGNOSTIC = 0.01129173 NORM OF THE T1 VECTOR= 0.06184733 NORM OF THE T2 VECTOR= 0.51924980 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS 0.021373 FOR I= 21 -> A= 38 T1 AMPLITUDE IS 0.016116 FOR I= 20 -> A= 53 T1 AMPLITUDE IS -0.014211 FOR I= 20 -> A= 36 T1 AMPLITUDE IS -0.013366 FOR I= 19 -> A= 37 T1 AMPLITUDE IS -0.013322 FOR I= 19 -> A= 29 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.091779 FOR I,J= 20 20 -> A,B= 22 22 T2 AMPLITUDE IS -0.083743 FOR I,J= 21 21 -> A,B= 23 23 T2 AMPLITUDE IS 0.053923 FOR I,J= 20 21 -> A,B= 23 22 T2 AMPLITUDE IS -0.042836 FOR I,J= 21 21 -> A,B= 22 22 T2 AMPLITUDE IS 0.040387 FOR I,J= 17 21 -> A,B= 23 28 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 = 70.89 TOTAL CPU TIME = 83.5 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 84.3 SECONDS, CPU UTILIZATION IS 99.09% SUMMARY OF RESULTS REFERENCE ENERGY: -262.6698734554 MBPT(2) ENERGY: -263.5086139974 CORR.E= -0.8387405420 CCSD ENERGY: -263.5347479496 CORR.E= -0.8648744943 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 10699862 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 19276667 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 10979987 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 11260112 WORDS. MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY BAR3: 3447405 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY DENR3: 2196367 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY DENCI3: 2189155 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY EXTIB: 4651320 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY LAMBDIIS: 21561973 NEEDED, 39999902 AVAILABLE SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS ITR CONVERG. 1 0.031566936 2 0.006283690 3 0.002380285 4 0.000711533 5 0.000306909 6 0.000150660 7 0.000061010 8 0.000021660 9 0.000011428 10 0.000006421 11 0.000002545 12 0.000000776 13 0.000000308 14 0.000000160 15 0.000000062 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.0863428078 FOR I,J -> A,B = 14 14 16 16 LA2= 0.0511218552 FOR I,J -> A,B = 15 14 16 17 LA2= 0.0511218552 FOR I,J -> A,B = 14 15 17 16 LA2= -0.0793396472 FOR I,J -> A,B = 15 15 17 17 MEMORY USAGE BY DAVPR: 15356827 NEEDED, 39999902 AVAILABLE MEMORY USAGE BY D.M. CALC.: 6890406 NEEDED, 39999902 AVAILABLE GROUND STATE CCSD PROPERTIES ---------------------------- X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- --------------------------------------------------------------------- CCSD DIPOLE MOM. -0.000000000 0.000000000 -1.538180902 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9817 1.9762 1.9773 1.9689 1.9683 1.9664 1.9576 1.9611 1.9598 1.9603 1.9452 1.9520 1.9521 1.9145 1.9147 0.0818 0.0679 0.0234 0.0203 0.0194 0.0164 0.0393 0.0292 0.0297 0.0254 0.0355 0.0231 0.0087 0.0103 0.0077 0.0001 0.0076 0.0077 0.0075 0.0010 0.0106 0.0002 0.0036 0.0002 0.0133 0.0180 0.0001 0.0006 0.0065 0.0083 0.0031 0.0051 0.0061 0.0031 0.0080 0.0055 0.0050 0.0044 0.0033 0.0030 0.0065 0.0002 0.0058 0.0023 0.0024 0.0017 0.0054 0.0004 0.0012 0.0011 0.0003 0.0009 0.0021 0.0011 0.0008 0.0006 0.0008 0.0017 0.0001 0.0020 0.0017 0.0005 0.0028 0.0014 0.0006 0.0021 0.0005 0.0002 0.0035 0.0012 0.0007 0.0009 0.0014 0.0002 0.0001 0.0011 0.0005 0.0004 0.0004 0.0034 0.0011 0.0003 0.0113 THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 29.36 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 0.64 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 -0.000032 -0.000141 0.031630 0.034650 0.707564 2 C 1 S -0.000080 -0.000237 0.000135 -0.000133 0.002990 3 C 1 S -0.000654 0.004049 -0.002179 0.001545 -0.005369 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.000081 0.000046 -0.000036 -0.000131 0.000051 6 C 1 Z -0.000160 0.000043 -0.000066 -0.000076 -0.000014 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000753 -0.002110 0.003302 0.000710 -0.000327 9 C 1 Z -0.000976 0.001610 0.000252 0.000392 -0.000936 10 C 1 XX -0.000015 -0.000034 0.000392 0.000188 -0.000208 11 C 1 YY 0.000155 -0.000094 -0.000200 0.000000 0.000047 12 C 1 ZZ -0.000140 0.000129 -0.000192 -0.000188 0.000161 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000031 -0.000049 -0.000037 -0.000063 -0.000063 16 C 2 S -0.000032 0.000141 -0.031630 0.034650 0.707564 17 C 2 S -0.000080 0.000237 -0.000135 -0.000133 0.002990 18 C 2 S -0.000654 -0.004049 0.002179 0.001545 -0.005369 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.000081 0.000046 -0.000036 0.000131 -0.000051 21 C 2 Z -0.000160 -0.000043 0.000066 -0.000076 -0.000014 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y -0.000753 -0.002110 0.003302 -0.000710 0.000327 24 C 2 Z -0.000976 -0.001610 -0.000252 0.000392 -0.000936 25 C 2 XX -0.000015 0.000034 -0.000392 0.000188 -0.000208 26 C 2 YY 0.000155 0.000094 0.000200 0.000000 0.000047 27 C 2 ZZ -0.000140 -0.000129 0.000192 -0.000188 0.000161 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ -0.000031 -0.000049 -0.000037 0.000063 0.000063 31 C 3 S -0.000060 -0.000135 0.707875 0.707560 -0.035165 32 C 3 S -0.000203 -0.000145 0.003098 0.002782 -0.000438 33 C 3 S 0.003223 -0.003709 -0.003295 -0.003920 0.002363 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 3 Y 0.000136 0.000074 -0.000214 -0.000084 0.000017 36 C 3 Z -0.000044 -0.000012 0.000229 0.000188 0.000041 37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 3 Y -0.002511 0.002373 -0.000716 -0.000526 -0.001035 39 C 3 Z 0.000932 -0.000765 0.002375 0.001469 -0.000902 40 C 3 XX -0.000057 -0.000168 -0.000559 -0.000590 0.000176 41 C 3 YY 0.000268 -0.000108 0.000160 0.000274 -0.000050 42 C 3 ZZ -0.000210 0.000276 0.000399 0.000316 -0.000126 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000360 -0.000322 -0.000006 -0.000020 -0.000041 46 C 4 S -0.000060 0.000135 -0.707875 0.707560 -0.035165 47 C 4 S -0.000203 0.000145 -0.003098 0.002782 -0.000438 48 C 4 S 0.003223 0.003709 0.003295 -0.003920 0.002363 49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 4 Y -0.000136 0.000074 -0.000214 0.000084 -0.000017 51 C 4 Z -0.000044 0.000012 -0.000229 0.000188 0.000041 52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 4 Y 0.002511 0.002373 -0.000716 0.000526 0.001035 54 C 4 Z 0.000932 0.000765 -0.002375 0.001469 -0.000902 55 C 4 XX -0.000057 0.000168 0.000559 -0.000590 0.000176 56 C 4 YY 0.000268 0.000108 -0.000160 0.000274 -0.000050 57 C 4 ZZ -0.000210 -0.000276 -0.000399 0.000316 -0.000126 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ -0.000360 -0.000322 -0.000006 0.000020 0.000041 61 N 5 S 0.708299 -0.708326 0.000033 -0.000066 0.000011 62 N 5 S 0.001942 -0.001898 0.000449 0.000278 -0.000008 63 N 5 S -0.005309 0.007402 -0.001790 -0.001209 -0.000164 64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 5 Y -0.000861 0.000759 0.000112 -0.000004 -0.000011 66 N 5 Z -0.001461 0.001432 -0.000105 -0.000043 0.000010 67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 5 Y 0.000261 -0.000993 -0.001241 -0.000534 0.000133 69 N 5 Z 0.001842 -0.002397 0.001531 0.000538 0.000109 70 N 5 XX -0.000000 0.000392 0.000260 0.000176 -0.000054 71 N 5 YY -0.000200 -0.000437 -0.000135 -0.000048 0.000016 72 N 5 ZZ 0.000201 0.000045 -0.000124 -0.000129 0.000038 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 N 5 YZ -0.000045 0.000128 0.000087 0.000166 -0.000008 76 N 6 S 0.708299 0.708326 -0.000033 -0.000066 0.000011 77 N 6 S 0.001942 0.001898 -0.000449 0.000278 -0.000008 78 N 6 S -0.005309 -0.007402 0.001790 -0.001209 -0.000164 79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 6 Y 0.000861 0.000759 0.000112 0.000004 0.000011 81 N 6 Z -0.001461 -0.001432 0.000105 -0.000043 0.000010 82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 83 N 6 Y -0.000261 -0.000993 -0.001241 0.000534 -0.000133 84 N 6 Z 0.001842 0.002397 -0.001531 0.000538 0.000109 85 N 6 XX -0.000000 -0.000392 -0.000260 0.000176 -0.000054 86 N 6 YY -0.000200 0.000437 0.000135 -0.000048 0.000016 87 N 6 ZZ 0.000201 -0.000045 0.000124 -0.000129 0.000038 88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000 89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 90 N 6 YZ 0.000045 0.000128 0.000087 -0.000166 0.000008 91 H 7 S -0.000053 0.000010 -0.000222 -0.000251 0.000076 92 H 7 S 0.000740 -0.000491 0.000840 0.001077 0.000371 93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 94 H 7 Y 0.000135 -0.000093 0.000358 0.000350 -0.000091 95 H 7 Z -0.000161 0.000116 -0.000129 -0.000111 -0.000003 96 H 8 S -0.000053 -0.000010 0.000222 -0.000251 0.000076 97 H 8 S 0.000740 0.000491 -0.000840 0.001077 0.000371 98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 99 H 8 Y -0.000135 -0.000093 0.000358 -0.000350 0.000091 100 H 8 Z -0.000161 -0.000116 0.000129 -0.000111 -0.000003 101 H 9 S -0.000111 0.000051 0.000011 -0.000063 -0.000271 102 H 9 S -0.000395 0.000642 -0.000336 0.000091 0.000783 103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 104 H 9 Y -0.000049 0.000097 -0.000135 -0.000063 0.000154 105 H 9 Z 0.000017 -0.000024 0.000082 0.000077 -0.000243 106 H 10 S -0.000111 -0.000051 -0.000011 -0.000063 -0.000271 107 H 10 S -0.000395 -0.000642 0.000336 0.000091 0.000783 108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000 109 H 10 Y 0.000049 0.000097 -0.000135 0.000063 -0.000154 110 H 10 Z 0.000017 0.000024 -0.000082 0.000077 -0.000243 6 7 8 9 10 2.0000 1.9817 1.9773 1.9762 1.9689 A A A A A 1 C 1 S 0.708225 -0.006447 -0.016704 0.006241 0.009370 2 C 1 S 0.003539 0.107111 0.247286 -0.090873 -0.194392 3 C 1 S -0.009606 0.073810 0.117900 -0.044966 -0.153806 4 C 1 X 0.000000 -0.000000 -0.000000 0.000000 0.000000 5 C 1 Y -0.000036 -0.013727 -0.050138 -0.061147 -0.124238 6 C 1 Z 0.000004 0.043198 0.008133 -0.040895 0.009933 7 C 1 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000 8 C 1 Y 0.002034 0.001440 -0.027310 -0.029679 -0.011143 9 C 1 Z -0.001914 0.016896 -0.001556 -0.023707 -0.012479 10 C 1 XX -0.000720 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0.000000 -0.000000 68 N 5 Y -0.839797 0.082976 -2.142791 -2.997485 69 N 5 Z 0.452262 0.386265 0.366495 -1.978081 70 N 5 XX -0.074376 0.079613 -0.060875 -0.285501 71 N 5 YY 0.041363 0.022968 0.117510 0.264327 72 N 5 ZZ 0.033012 -0.102580 -0.056635 0.021174 73 N 5 XY -0.000000 -0.000000 -0.000000 0.000000 74 N 5 XZ 0.000000 -0.000000 0.000000 0.000000 75 N 5 YZ 0.105872 0.032325 0.018740 0.046686 76 N 6 S -0.102086 0.043530 -0.067432 0.561609 77 N 6 S -0.194264 0.073752 -0.143089 0.979875 78 N 6 S 1.363519 -0.299377 -0.242421 -7.132609 79 N 6 X 0.000000 0.000000 0.000000 0.000000 80 N 6 Y 0.035269 0.071656 0.111615 0.001330 81 N 6 Z -0.022493 0.004326 0.048424 0.046258 82 N 6 X -0.000000 -0.000000 -0.000000 0.000000 83 N 6 Y -0.839797 -0.082976 -2.142791 -2.997485 84 N 6 Z -0.452262 0.386265 -0.366495 1.978081 85 N 6 XX 0.074376 0.079613 0.060875 0.285501 86 N 6 YY -0.041363 0.022968 -0.117510 -0.264327 87 N 6 ZZ -0.033012 -0.102580 0.056635 -0.021174 88 N 6 XY -0.000000 0.000000 -0.000000 0.000000 89 N 6 XZ -0.000000 -0.000000 -0.000000 -0.000000 90 N 6 YZ 0.105872 -0.032325 0.018740 0.046686 91 H 7 S 0.425643 -0.655343 -0.335520 0.164701 92 H 7 S 0.916120 -1.352963 -1.839353 -1.347468 93 H 7 X 0.000000 -0.000000 0.000000 0.000000 94 H 7 Y -0.060485 0.758940 0.571508 -0.487089 95 H 7 Z -0.072939 0.226040 -0.211156 -0.237462 96 H 8 S -0.425643 -0.655343 0.335520 -0.164701 97 H 8 S -0.916120 -1.352963 1.839353 1.347468 98 H 8 X -0.000000 -0.000000 -0.000000 -0.000000 99 H 8 Y -0.060485 -0.758940 0.571508 -0.487089 100 H 8 Z 0.072939 0.226040 0.211156 0.237462 101 H 9 S -0.574323 0.170159 0.537478 -0.219869 102 H 9 S -2.521658 -0.389819 1.384688 1.882045 103 H 9 X 0.000000 0.000000 0.000000 -0.000000 104 H 9 Y -0.091165 0.253013 -0.568687 0.199469 105 H 9 Z -0.795379 0.041596 0.137721 -0.519821 106 H 10 S 0.574323 0.170159 -0.537478 0.219869 107 H 10 S 2.521658 -0.389819 -1.384688 -1.882045 108 H 10 X -0.000000 0.000000 -0.000000 0.000000 109 H 10 Y -0.091165 -0.253013 -0.568687 0.199469 110 H 10 Z 0.795379 0.041596 -0.137721 0.519821 ... END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 49.66 TOTAL CPU TIME = 133.2 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 134.5 SECONDS, CPU UTILIZATION IS 99.00% 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= 21108062 MEMORY REQUIRED FOR XINTRIPL= 20829182 MEMORY REQUIRED FOR XINTRIH= 13091507 MEMORY REQUIRED FOR DEN12CR= 3102540 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 36302092 MTRIP= 1 LAMBDA CORRECTION FOR ROOT NO. 0 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE GROUND STATE CCSD TOTAL ENERGY= -263.5347479496 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 -0.033622, TOTAL E= -263.5683698364 GROUND STATE CR-CC(2,3),B CORRECTION -0.031677, TOTAL E= -263.5664251509 GROUND STATE CR-CC(2,3),C CORRECTION -0.038462, TOTAL E= -263.5732099192 GROUND STATE CR-CC(2,3),D CORRECTION -0.038425, TOTAL E= -263.5731733265 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 -0.023083, TOTAL E= -263.5578309350 GROUND STATE CR-CCSD(T)IB CORRECTION -0.021691, TOTAL E= -263.5564385974 GROUND STATE CR-CCSD(T)IC CORRECTION -0.026544, TOTAL E= -263.5612915230 GROUND STATE CR-CCSD(T)ID CORRECTION -0.026517, TOTAL E= -263.5612654462 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.024186, TOTAL E= -263.5589341148 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.022791, TOTAL E= -263.5575393735 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.027653, TOTAL E= -263.5624006685 GROUND STATE CR-CCSD(T)IID CORRECTION -0.027627, TOTAL E= -263.5623745465 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: -263.5347479496 CORR.E= -0.8648744943 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -263.5683698364 CORR.E= -0.8984963810 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -263.5731733265 CORR.E= -0.9032998712 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 149.7 .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 149.68 TOTAL CPU TIME = 282.9 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 284.3 SECONDS, CPU UTILIZATION IS 99.49% -------------------------------------- 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 2.00438 1.86684 2 C 1 S 0.67549 0.48634 3 C 1 S 0.42900 0.26761 4 C 1 X 0.54557 0.48545 5 C 1 Y 0.75560 0.66712 6 C 1 Z 0.74052 0.64497 7 C 1 X 0.39408 0.41757 8 C 1 Y 0.19616 0.30793 9 C 1 Z 0.19104 0.33600 10 C 1 XX 0.02080 0.09038 11 C 1 YY 0.01277 0.18612 12 C 1 ZZ 0.01571 0.18428 13 C 1 XY 0.01153 0.03054 14 C 1 XZ 0.03352 0.01935 15 C 1 YZ 0.00000 0.08373 16 C 2 S 2.00438 1.86684 17 C 2 S 0.67549 0.48634 18 C 2 S 0.42900 0.26761 19 C 2 X 0.54557 0.48545 20 C 2 Y 0.75560 0.66712 21 C 2 Z 0.74052 0.64497 22 C 2 X 0.39408 0.41757 23 C 2 Y 0.19616 0.30793 24 C 2 Z 0.19104 0.33600 25 C 2 XX 0.02080 0.09038 26 C 2 YY 0.01277 0.18612 27 C 2 ZZ 0.01571 0.18428 28 C 2 XY 0.01153 0.03054 29 C 2 XZ 0.03352 0.01935 30 C 2 YZ 0.00000 0.08373 31 C 3 S 2.00393 1.86974 32 C 3 S 0.68760 0.49489 33 C 3 S 0.37449 0.26894 34 C 3 X 0.55154 0.49692 35 C 3 Y 0.73657 0.64988 36 C 3 Z 0.73630 0.64802 37 C 3 X 0.38221 0.40820 38 C 3 Y 0.17170 0.33765 39 C 3 Z 0.14238 0.28210 40 C 3 XX 0.04106 0.08998 41 C 3 YY 0.01414 0.20022 42 C 3 ZZ 0.01062 0.21096 43 C 3 XY 0.02077 0.01464 44 C 3 XZ 0.03244 0.04317 45 C 3 YZ 0.00000 0.07268 46 C 4 S 2.00393 1.86974 47 C 4 S 0.68760 0.49489 48 C 4 S 0.37449 0.26894 49 C 4 X 0.55154 0.49692 50 C 4 Y 0.73657 0.64988 51 C 4 Z 0.73630 0.64802 52 C 4 X 0.38221 0.40820 53 C 4 Y 0.17170 0.33765 54 C 4 Z 0.14238 0.28210 55 C 4 XX 0.04106 0.08998 56 C 4 YY 0.01414 0.20022 57 C 4 ZZ 0.01062 0.21096 58 C 4 XY 0.02077 0.01464 59 C 4 XZ 0.03244 0.04317 60 C 4 YZ 0.00000 0.07268 61 N 5 S 2.00339 1.89862 62 N 5 S 0.81094 0.59149 63 N 5 S 0.75084 0.40296 64 N 5 X 0.60842 0.55777 65 N 5 Y 0.73297 0.66843 66 N 5 Z 0.91148 0.85328 67 N 5 X 0.44262 0.47595 68 N 5 Y 0.26787 0.39232 69 N 5 Z 0.53161 0.55688 70 N 5 XX 0.01868 0.15749 71 N 5 YY 0.01580 0.19836 72 N 5 ZZ 0.01244 0.17959 73 N 5 XY 0.01152 0.02036 74 N 5 XZ 0.01915 0.01407 75 N 5 YZ 0.00000 0.04116 76 N 6 S 2.00339 1.89862 77 N 6 S 0.81094 0.59149 78 N 6 S 0.75084 0.40296 79 N 6 X 0.60842 0.55777 80 N 6 Y 0.73297 0.66843 81 N 6 Z 0.91148 0.85328 82 N 6 X 0.44262 0.47595 83 N 6 Y 0.26787 0.39232 84 N 6 Z 0.53161 0.55688 85 N 6 XX 0.01868 0.15749 86 N 6 YY 0.01580 0.19836 87 N 6 ZZ 0.01244 0.17959 88 N 6 XY 0.01152 0.02036 89 N 6 XZ 0.01915 0.01407 90 N 6 YZ 0.00000 0.04116 91 H 7 S 0.75433 0.60070 92 H 7 S 0.17418 0.24152 93 H 7 X 0.00689 0.01849 94 H 7 Y 0.02099 0.04548 95 H 7 Z 0.00500 0.01485 96 H 8 S 0.75433 0.60070 97 H 8 S 0.17418 0.24152 98 H 8 X 0.00689 0.01849 99 H 8 Y 0.02099 0.04548 100 H 8 Z 0.00500 0.01485 101 H 9 S 0.75007 0.58582 102 H 9 S 0.18522 0.24147 103 H 9 X 0.00712 0.01853 104 H 9 Y 0.00995 0.02497 105 H 9 Z 0.01664 0.03719 106 H 10 S 0.75007 0.58582 107 H 10 S 0.18522 0.24147 108 H 10 X 0.00712 0.01853 109 H 10 Y 0.00995 0.02497 110 H 10 Z 0.01664 0.03719 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.9841040 2 0.4573083 4.9841040 3 0.4048101 -0.0466375 4.7750144 4 -0.0466375 0.4048101 -0.0327546 4.7750144 5 -0.0412933 -0.0303210 0.5246855 -0.0872552 6.4947964 6 -0.0303210 -0.0412933 -0.0872552 0.5246855 0.2892429 7 -0.0485195 0.0064032 0.3900668 -0.0007711 -0.0212989 8 0.0064032 -0.0485195 -0.0007711 0.3900668 0.0045434 9 0.3862640 -0.0459537 -0.0268518 0.0054281 0.0051123 10 -0.0459537 0.3862640 0.0054281 -0.0268518 -0.0004986 6 7 8 9 10 6 6.4947964 7 0.0045434 0.6380210 8 -0.0212989 0.0000444 0.6380210 9 -0.0004986 -0.0070020 -0.0001083 0.6626650 10 0.0051123 -0.0001083 -0.0070020 -0.0100470 0.6626650 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.026165 -0.026165 6.074246 -0.074246 2 C 6.026165 -0.026165 6.074246 -0.074246 3 C 5.905735 0.094265 6.087985 -0.087985 4 C 5.905735 0.094265 6.087985 -0.087985 5 N 7.137714 -0.137714 7.008728 -0.008728 6 N 7.137714 -0.137714 7.008728 -0.008728 7 H 0.961379 0.038621 0.921047 0.078953 8 H 0.961379 0.038621 0.921047 0.078953 9 H 0.969008 0.030992 0.907994 0.092006 10 H 0.969008 0.030992 0.907994 0.092006 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.11 2.82 0.09 0.00 0.00 0.00 0.00 6.03 2 C 3.11 2.82 0.09 0.00 0.00 0.00 0.00 6.03 3 C 3.07 2.72 0.12 0.00 0.00 0.00 0.00 5.91 4 C 3.07 2.72 0.12 0.00 0.00 0.00 0.00 5.91 5 N 3.57 3.49 0.08 0.00 0.00 0.00 0.00 7.14 6 N 3.57 3.49 0.08 0.00 0.00 0.00 0.00 7.14 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 10 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.377 1.415 1 3 1.395 1.278 1 6 2.762 0.073 1 9 1.079 0.923 2 4 1.395 1.278 2 5 2.762 0.073 2 10 1.079 0.923 3 4 2.638 0.065 3 5 1.332 1.494 3 7 1.080 0.930 4 6 1.332 1.494 4 8 1.080 0.930 5 6 1.336 1.201 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.047 3.691 0.355 2 C 4.047 3.691 0.355 3 C 4.133 3.776 0.357 4 C 4.133 3.776 0.357 5 N 3.223 2.804 0.419 6 N 3.223 2.804 0.419 7 H 1.003 0.938 0.064 8 H 1.003 0.938 0.064 9 H 0.996 0.931 0.064 10 H 0.996 0.931 0.064 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 0.000000 -3.909696 3.909696 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 282.9 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 284.3 SECONDS, CPU UTILIZATION IS 99.49% 39483401 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:41:26 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 269.293 + 13.603 = 282.896 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-5.local were: -rw-rw-r-- 1 scemama scemama 655040 Jul 26 16:41 /state/partition1/1174837/pyridazine.dat -rw-rw-r-- 1 scemama scemama 1038 Jul 26 16:36 /state/partition1/1174837/pyridazine.F05 -rw-rw-r-- 1 scemama scemama 109089696 Jul 26 16:36 /state/partition1/1174837/pyridazine.F08 -rw-rw-r-- 1 scemama scemama 36762080 Jul 26 16:36 /state/partition1/1174837/pyridazine.F09 -rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:41 /state/partition1/1174837/pyridazine.F10 -rw-rw-r-- 1 scemama scemama 6865408 Jul 26 16:38 /state/partition1/1174837/pyridazine.F70 -rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:38 /state/partition1/1174837/pyridazine.F71 -rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:36 /state/partition1/1174837/pyridazine.F72 -rw-rw-r-- 1 scemama scemama 69720 Jul 26 16:38 /state/partition1/1174837/pyridazine.F73 -rw-rw-r-- 1 scemama scemama 173602800 Jul 26 16:38 /state/partition1/1174837/pyridazine.F74 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174837/pyridazine.F75 -rw-rw-r-- 1 scemama scemama 11205000 Jul 26 16:39 /state/partition1/1174837/pyridazine.F76 -rw-rw-r-- 1 scemama scemama 343072200 Jul 26 16:39 /state/partition1/1174837/pyridazine.F77 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F80 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F81 -rw-rw-r-- 1 scemama scemama 12400200 Jul 26 16:38 /state/partition1/1174837/pyridazine.F82 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F83 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F84 -rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:38 /state/partition1/1174837/pyridazine.F85 -rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:38 /state/partition1/1174837/pyridazine.F86 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F87 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F88 -rw-rw-r-- 1 scemama scemama 12410160 Jul 26 16:38 /state/partition1/1174837/pyridazine.F89 -rw-rw-r-- 1 scemama scemama 881792 Jul 26 16:38 /state/partition1/1174837/pyridazine.F90 -rw-rw-r-- 1 scemama scemama 3306720 Jul 26 16:38 /state/partition1/1174837/pyridazine.F91 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F92 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F93 -rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F94 -rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:38 /state/partition1/1174837/pyridazine.F95 -rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:38 /state/partition1/1174837/pyridazine.F96 -rw-rw-r-- 1 scemama scemama 24820320 Jul 26 16:38 /state/partition1/1174837/pyridazine.F97 -rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:38 /state/partition1/1174837/pyridazine.F98 -rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:38 /state/partition1/1174837/pyridazine.F99