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Added GAMESS files
2021-07-26 17:07:27 +02:00
----- GAMESS execution script 'rungms' -----
This job is running on host compute-1-8.local
under operating system Linux at Mon Jul 26 16:39:34 CEST 2021
SLURM has assigned the following compute nodes to this run:
compute-1-8
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda5 261896396 61468 248508288 1% /state/partition1
GAMESS temporary binary files will be written to /state/partition1/1174841
GAMESS supplementary output files will be written to /state/partition1/1174841
Copying input file tetrazine.inp to your run's scratch directory...
reading your own /home/scemama/.gmsrc
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/share/apps/common/gamess/gms14/gamess.00.x tetrazine
******************************************************
* GAMESS VERSION = 5 DEC 2014 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT INTEL VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
EXECUTION OF GAMESS BEGUN Mon Jul 26 16:39:35 2021
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL
INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
INPUT CARD> MAXIT=100
INPUT CARD> ISPHER=1
INPUT CARD> MULT=1
INPUT CARD> ICHARG=0
INPUT CARD> MPLEVL=0
INPUT CARD> MAXIT=200
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SYSTEM
INPUT CARD> MEMORY=40000000
INPUT CARD> PARALL=.FALSE.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUESS
INPUT CARD> GUESS=HUCKEL
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SCF
INPUT CARD> SOSCF=.T.
INPUT CARD> DIIS=.F.
INPUT CARD> NOCONV=.F.
INPUT CARD> SHIFT=.T.
INPUT CARD> DAMP=.T.
INPUT CARD> RSTRCT=.F.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $BASIS
INPUT CARD> GBASIS=CCD
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>title
INPUT CARD>C1 0
INPUT CARD>C 6.0 0.00000000 0.00000000 1.26054332
INPUT CARD>C 6.0 0.00000000 0.00000000 -1.26054332
INPUT CARD>N 7.0 1.19421138 0.00000000 0.66133002
INPUT CARD>N 7.0 -1.19421138 0.00000000 0.66133002
INPUT CARD>N 7.0 1.19421138 0.00000000 -0.66133002
INPUT CARD>N 7.0 -1.19421138 0.00000000 -0.66133002
INPUT CARD>H 1.0 0.00000000 0.00000000 2.33817427
INPUT CARD>H 1.0 0.00000000 0.00000000 -2.33817427
INPUT CARD> $END
40000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=CCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
title
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 0.0000000000 0.0000000000 2.3820814705
C 6.0 0.0000000000 0.0000000000 -2.3820814705
N 7.0 2.2567322796 0.0000000000 1.2497325253
N 7.0 -2.2567322796 0.0000000000 1.2497325253
N 7.0 2.2567322796 0.0000000000 -1.2497325253
N 7.0 -2.2567322796 0.0000000000 -1.2497325253
H 1.0 0.0000000000 0.0000000000 4.4185086818
H 1.0 0.0000000000 0.0000000000 -4.4185086818
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 N 4 N 5 N
1 C 0.0000000 2.5210866 * 1.3361128 * 1.3361128 * 2.2626838 *
2 C 2.5210866 * 0.0000000 2.2626838 * 2.2626838 * 1.3361128 *
3 N 1.3361128 * 2.2626838 * 0.0000000 2.3884228 * 1.3226600 *
4 N 1.3361128 * 2.2626838 * 2.3884228 * 0.0000000 2.7302002 *
5 N 2.2626838 * 1.3361128 * 1.3226600 * 2.7302002 * 0.0000000
6 N 2.2626838 * 1.3361128 * 2.7302002 * 1.3226600 * 2.3884228 *
7 H 1.0776310 * 3.5987176 2.0586276 * 2.0586276 * 3.2284930
8 H 3.5987176 1.0776310 * 3.2284930 3.2284930 2.0586276 *
6 N 7 H 8 H
1 C 2.2626838 * 1.0776310 * 3.5987176
2 C 1.3361128 * 3.5987176 1.0776310 *
3 N 2.7302002 * 2.0586276 * 3.2284930
4 N 1.3226600 * 2.0586276 * 3.2284930
5 N 2.3884228 * 3.2284930 2.0586276 *
6 N 0.0000000 3.2284930 2.0586276 *
7 H 3.2284930 0.0000000 4.6763485
8 H 2.0586276 * 4.6763485 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
C
1 S 1 6665.0000000 0.000691583963
1 S 2 1000.0000000 0.005325796153
1 S 3 228.0000000 0.027060721042
1 S 4 64.7100000 0.101656846141
1 S 5 21.0600000 0.274574823617
1 S 6 7.4950000 0.448294318924
1 S 7 2.7970000 0.284902610715
1 S 8 0.5215000 0.015194859206
2 S 9 6665.0000000 -0.000293269653
2 S 10 1000.0000000 -0.002318035474
2 S 11 228.0000000 -0.011499786039
2 S 12 64.7100000 -0.046826727010
2 S 13 21.0600000 -0.128466168750
2 S 14 7.4950000 -0.301266272463
2 S 15 2.7970000 -0.255630702330
2 S 16 0.5215000 1.093793361012
3 S 17 0.1596000 1.000000000000
4 P 18 9.4390000 0.056979251590
4 P 19 2.0020000 0.313207211501
4 P 20 0.5456000 0.760376741738
5 P 21 0.1517000 1.000000000000
6 D 22 0.5500000 1.000000000000
C
7 S 23 6665.0000000 0.000691583963
7 S 24 1000.0000000 0.005325796153
7 S 25 228.0000000 0.027060721042
7 S 26 64.7100000 0.101656846141
7 S 27 21.0600000 0.274574823617
7 S 28 7.4950000 0.448294318924
7 S 29 2.7970000 0.284902610715
7 S 30 0.5215000 0.015194859206
8 S 31 6665.0000000 -0.000293269653
8 S 32 1000.0000000 -0.002318035474
8 S 33 228.0000000 -0.011499786039
8 S 34 64.7100000 -0.046826727010
8 S 35 21.0600000 -0.128466168750
8 S 36 7.4950000 -0.301266272463
8 S 37 2.7970000 -0.255630702330
8 S 38 0.5215000 1.093793361012
9 S 39 0.1596000 1.000000000000
10 P 40 9.4390000 0.056979251590
10 P 41 2.0020000 0.313207211501
10 P 42 0.5456000 0.760376741738
11 P 43 0.1517000 1.000000000000
12 D 44 0.5500000 1.000000000000
N
13 S 45 9046.0000000 0.000699617413
13 S 46 1357.0000000 0.005386054630
13 S 47 309.3000000 0.027391021189
13 S 48 87.7300000 0.103150591982
13 S 49 28.5600000 0.278570663317
13 S 50 10.2100000 0.448294849454
13 S 51 3.8380000 0.278085928395
13 S 52 0.7466000 0.015431561233
14 S 53 9046.0000000 -0.000304990096
14 S 54 1357.0000000 -0.002408026379
14 S 55 309.3000000 -0.011944448725
14 S 56 87.7300000 -0.048925992909
14 S 57 28.5600000 -0.134472724725
14 S 58 10.2100000 -0.315112577700
14 S 59 3.8380000 -0.242857832550
14 S 60 0.7466000 1.094382206854
15 S 61 0.2248000 1.000000000000
16 P 62 13.5500000 0.058905676772
16 P 63 2.9170000 0.320461106714
16 P 64 0.7973000 0.753042061792
17 P 65 0.2185000 1.000000000000
18 D 66 0.8170000 1.000000000000
N
19 S 67 9046.0000000 0.000699617413
19 S 68 1357.0000000 0.005386054630
19 S 69 309.3000000 0.027391021189
19 S 70 87.7300000 0.103150591982
19 S 71 28.5600000 0.278570663317
19 S 72 10.2100000 0.448294849454
19 S 73 3.8380000 0.278085928395
19 S 74 0.7466000 0.015431561233
20 S 75 9046.0000000 -0.000304990096
20 S 76 1357.0000000 -0.002408026379
20 S 77 309.3000000 -0.011944448725
20 S 78 87.7300000 -0.048925992909
20 S 79 28.5600000 -0.134472724725
20 S 80 10.2100000 -0.315112577700
20 S 81 3.8380000 -0.242857832550
20 S 82 0.7466000 1.094382206854
21 S 83 0.2248000 1.000000000000
22 P 84 13.5500000 0.058905676772
22 P 85 2.9170000 0.320461106714
22 P 86 0.7973000 0.753042061792
23 P 87 0.2185000 1.000000000000
24 D 88 0.8170000 1.000000000000
N
25 S 89 9046.0000000 0.000699617413
25 S 90 1357.0000000 0.005386054630
25 S 91 309.3000000 0.027391021189
25 S 92 87.7300000 0.103150591982
25 S 93 28.5600000 0.278570663317
25 S 94 10.2100000 0.448294849454
25 S 95 3.8380000 0.278085928395
25 S 96 0.7466000 0.015431561233
26 S 97 9046.0000000 -0.000304990096
26 S 98 1357.0000000 -0.002408026379
26 S 99 309.3000000 -0.011944448725
26 S 100 87.7300000 -0.048925992909
26 S 101 28.5600000 -0.134472724725
26 S 102 10.2100000 -0.315112577700
26 S 103 3.8380000 -0.242857832550
26 S 104 0.7466000 1.094382206854
27 S 105 0.2248000 1.000000000000
28 P 106 13.5500000 0.058905676772
28 P 107 2.9170000 0.320461106714
28 P 108 0.7973000 0.753042061792
29 P 109 0.2185000 1.000000000000
30 D 110 0.8170000 1.000000000000
N
31 S 111 9046.0000000 0.000699617413
31 S 112 1357.0000000 0.005386054630
31 S 113 309.3000000 0.027391021189
31 S 114 87.7300000 0.103150591982
31 S 115 28.5600000 0.278570663317
31 S 116 10.2100000 0.448294849454
31 S 117 3.8380000 0.278085928395
31 S 118 0.7466000 0.015431561233
32 S 119 9046.0000000 -0.000304990096
32 S 120 1357.0000000 -0.002408026379
32 S 121 309.3000000 -0.011944448725
32 S 122 87.7300000 -0.048925992909
32 S 123 28.5600000 -0.134472724725
32 S 124 10.2100000 -0.315112577700
32 S 125 3.8380000 -0.242857832550
32 S 126 0.7466000 1.094382206854
33 S 127 0.2248000 1.000000000000
34 P 128 13.5500000 0.058905676772
34 P 129 2.9170000 0.320461106714
34 P 130 0.7973000 0.753042061792
35 P 131 0.2185000 1.000000000000
36 D 132 0.8170000 1.000000000000
H
37 S 133 13.0100000 0.033498726390
37 S 134 1.9620000 0.234800801174
37 S 135 0.4446000 0.813682957883
38 S 136 0.1220000 1.000000000000
39 P 137 0.7270000 1.000000000000
H
40 S 138 13.0100000 0.033498726390
40 S 139 1.9620000 0.234800801174
40 S 140 0.4446000 0.813682957883
41 S 141 0.1220000 1.000000000000
42 P 142 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 42
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 100
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 42
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
TOTAL NUMBER OF ATOMS = 8
THE NUCLEAR REPULSION ENERGY IS 212.8576898970
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
DAMPING IN EFFECT
LEVEL SHIFTING IN EFFECT
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 100 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
-------------------------------------------
EQUATION OF MOTION INPUT FOR EXCITED STATES
-------------------------------------------
OPTIONS FOR STATE SELECTION:
GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0
OPTIONS FOR THE EOM-CCSD:
MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07
OPTIONS FOR PROPERTIES:
CCPRP = T CCPRPE = F
OPTIONS FOR INITIAL GUESSES:
MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0
NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 94
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 94
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 82984 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 100
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 94
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
7=A 8=A 9=A 10=A 11=A 12=A 13=A
14=A 15=A 16=A 17=A 18=A 19=A 20=A
21=A 22=A 23=A 24=A 25=A 26=A 27=A
28=A 29=A 30=A 31=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91299 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 5050 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1851
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2692
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3736
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7104
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12101
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13644
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6929
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1216
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11513
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 285
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13147
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11363
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 6902
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5189
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 5657
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC = 9462
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 825
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC = 9090
II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC = 8060
II,JST,KST,LST = 27 1 1 1 NREC = 63 INTLOC =13210
II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC = 7589
II,JST,KST,LST = 29 1 1 1 NREC = 82 INTLOC = 6547
II,JST,KST,LST = 30 1 1 1 NREC = 98 INTLOC = 6711
II,JST,KST,LST = 31 1 1 1 NREC = 136 INTLOC = 9182
II,JST,KST,LST = 32 1 1 1 NREC = 144 INTLOC = 1242
II,JST,KST,LST = 33 1 1 1 NREC = 152 INTLOC = 5225
II,JST,KST,LST = 34 1 1 1 NREC = 161 INTLOC = 1218
II,JST,KST,LST = 35 1 1 1 NREC = 186 INTLOC =12600
II,JST,KST,LST = 36 1 1 1 NREC = 215 INTLOC =12745
II,JST,KST,LST = 37 1 1 1 NREC = 282 INTLOC = 6915
II,JST,KST,LST = 38 1 1 1 NREC = 295 INTLOC = 8524
II,JST,KST,LST = 39 1 1 1 NREC = 309 INTLOC = 9944
II,JST,KST,LST = 40 1 1 1 NREC = 347 INTLOC = 363
II,JST,KST,LST = 41 1 1 1 NREC = 361 INTLOC = 9465
II,JST,KST,LST = 42 1 1 1 NREC = 378 INTLOC = 43
SCHWARZ INEQUALITY TEST SKIPPED 9892 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6270027
419 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.76 TOTAL CPU TIME = 1.8 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 97.81%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 212.8576898970
MAXIT = 200 NPUNCH= 2
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-06
SOSCF WILL OPTIMIZE 1533 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 107532 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -293.6800694852 -293.6800694852 0.159634232 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -294.5429454458 -0.8628759606 0.101419997 0.067635214 0.000000000 0.000000000
3 2 0 -294.6040871022 -0.0611416563 0.030828460 0.029784868 0.000000000 0.000000000
4 3 0 -294.6152571606 -0.0111700584 0.005866631 0.005291061 0.000000000 0.000000000
5 4 0 -294.6156869417 -0.0004297811 0.001828647 0.001869257 0.000000000 0.000000000
6 5 0 -294.6157403166 -0.0000533749 0.000438938 0.000386944 0.000000000 0.000000000
7 6 0 -294.6157429130 -0.0000025964 0.000156183 0.000075575 0.000000000 0.000000000
8 7 0 -294.6157430852 -0.0000001722 0.000043443 0.000018248 0.000000000 0.000000000
9 8 0 -294.6157430943 -0.0000000092 0.000011104 0.000003999 0.000000000 0.000000000
10 9 0 -294.6157430948 -0.0000000005 0.000002028 0.000001319 0.000000000 0.000000000
11 10 0 -294.6157430948 -0.0000000000 0.000000399 0.000000245 0.000000000 0.000000000
12 11 0 -294.6157430948 -0.0000000000 0.000000112 0.000000062 0.000000000 0.000000000
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -294.6157430948 AFTER 12 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-15.6632 -15.6632 -15.6624 -15.6624 -11.3436
A A A A A
1 C 1 S 0.000000 0.000017 0.000000 0.000249 0.708461
2 C 1 S 0.000000 -0.000102 0.000000 0.000293 0.002867
3 C 1 S 0.000000 0.003461 0.000000 0.003230 -0.000683
4 C 1 X -0.000089 0.000000 0.000050 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 Z 0.000000 0.000133 0.000000 -0.000116 -0.000473
7 C 1 X 0.001564 0.000000 0.001488 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 -0.002436 0.000000 -0.002062 -0.001527
10 C 1 XX 0.000000 -0.000400 0.000000 -0.000411 0.000561
11 C 1 YY 0.000000 -0.000025 0.000000 0.000313 -0.000673
12 C 1 ZZ 0.000000 0.000425 0.000000 0.000098 0.000112
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000443 0.000000 0.000459 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.000017 0.000000 -0.000249 -0.708461
17 C 2 S 0.000000 -0.000102 0.000000 -0.000293 -0.002867
18 C 2 S 0.000000 0.003461 0.000000 -0.003230 0.000683
19 C 2 X -0.000089 0.000000 -0.000050 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 Z 0.000000 -0.000133 0.000000 -0.000116 -0.000473
22 C 2 X 0.001564 0.000000 -0.001488 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 0.002436 0.000000 -0.002062 -0.001527
25 C 2 XX 0.000000 -0.000400 0.000000 0.000411 -0.000561
26 C 2 YY 0.000000 -0.000025 0.000000 -0.000313 0.000673
27 C 2 ZZ 0.000000 0.000425 0.000000 -0.000098 -0.000112
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ -0.000443 0.000000 0.000459 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 N 3 S 0.500785 0.500866 0.500760 0.500895 0.000090
32 N 3 S 0.001285 0.001407 0.001167 0.001401 0.000522
33 N 3 S -0.003104 -0.003899 -0.003628 -0.005758 -0.002869
34 N 3 X -0.001108 -0.000979 -0.001067 -0.000990 -0.000072
35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
36 N 3 Z -0.000603 -0.000689 -0.000596 -0.000629 0.000070
37 N 3 X 0.000925 0.001528 0.001312 0.001733 0.001623
38 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
39 N 3 Z -0.000082 0.000544 -0.000133 0.001327 0.000391
40 N 3 XX 0.000222 0.000076 0.000002 -0.000058 -0.000118
41 N 3 YY 0.000003 -0.000010 -0.000325 -0.000307 0.000334
42 N 3 ZZ -0.000225 -0.000066 0.000323 0.000365 -0.000216
43 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 N 3 XZ 0.000011 -0.000080 -0.000037 -0.000100 0.000065
45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 N 4 S -0.500785 0.500866 -0.500760 0.500895 0.000090
47 N 4 S -0.001285 0.001407 -0.001167 0.001401 0.000522
48 N 4 S 0.003104 -0.003899 0.003628 -0.005758 -0.002869
49 N 4 X -0.001108 0.000979 -0.001067 0.000990 0.000072
50 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
51 N 4 Z 0.000603 -0.000689 0.000596 -0.000629 0.000070
52 N 4 X 0.000925 -0.001528 0.001312 -0.001733 -0.001623
53 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
54 N 4 Z 0.000082 0.000544 0.000133 0.001327 0.000391
55 N 4 XX -0.000222 0.000076 -0.000002 -0.000058 -0.000118
56 N 4 YY -0.000003 -0.000010 0.000325 -0.000307 0.000334
57 N 4 ZZ 0.000225 -0.000066 -0.000323 0.000365 -0.000216
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 N 4 XZ 0.000011 0.000080 -0.000037 0.000100 -0.000065
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S 0.500785 0.500866 -0.500760 -0.500895 -0.000090
62 N 5 S 0.001285 0.001407 -0.001167 -0.001401 -0.000522
63 N 5 S -0.003104 -0.003899 0.003628 0.005758 0.002869
64 N 5 X -0.001108 -0.000979 0.001067 0.000990 0.000072
65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
66 N 5 Z 0.000603 0.000689 -0.000596 -0.000629 0.000070
67 N 5 X 0.000925 0.001528 -0.001312 -0.001733 -0.001623
68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
69 N 5 Z 0.000082 -0.000544 -0.000133 0.001327 0.000391
70 N 5 XX 0.000222 0.000076 -0.000002 0.000058 0.000118
71 N 5 YY 0.000003 -0.000010 0.000325 0.000307 -0.000334
72 N 5 ZZ -0.000225 -0.000066 -0.000323 -0.000365 0.000216
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ -0.000011 0.000080 -0.000037 -0.000100 0.000065
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 N 6 S -0.500785 0.500866 0.500760 -0.500895 -0.000090
77 N 6 S -0.001285 0.001407 0.001167 -0.001401 -0.000522
78 N 6 S 0.003104 -0.003899 -0.003628 0.005758 0.002869
79 N 6 X -0.001108 0.000979 0.001067 -0.000990 -0.000072
80 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
81 N 6 Z -0.000603 0.000689 0.000596 -0.000629 0.000070
82 N 6 X 0.000925 -0.001528 -0.001312 0.001733 0.001623
83 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
84 N 6 Z -0.000082 -0.000544 0.000133 0.001327 0.000391
85 N 6 XX -0.000222 0.000076 0.000002 0.000058 0.000118
86 N 6 YY -0.000003 -0.000010 -0.000325 0.000307 -0.000334
87 N 6 ZZ 0.000225 -0.000066 0.000323 -0.000365 0.000216
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ -0.000011 -0.000080 -0.000037 0.000100 -0.000065
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 7 S 0.000000 -0.000155 0.000000 0.000004 -0.000183
92 H 7 S 0.000000 0.000689 0.000000 0.000463 0.001135
93 H 7 X -0.000262 0.000000 -0.000213 0.000000 0.000000
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000
95 H 7 Z 0.000000 0.000172 0.000000 0.000058 0.000284
96 H 8 S 0.000000 -0.000155 0.000000 -0.000004 0.000183
97 H 8 S 0.000000 0.000689 0.000000 -0.000463 -0.001135
98 H 8 X -0.000262 0.000000 0.000213 0.000000 0.000000
99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000
100 H 8 Z 0.000000 -0.000172 0.000000 0.000058 0.000284
6 7 8 9 10
-11.3436 -1.4433 -1.3388 -1.1929 -1.0265
A A A A A
1 C 1 S 0.708306 -0.008784 0.000000 0.013076 0.000000
2 C 1 S 0.002563 0.143021 0.000000 -0.240837 0.000000
3 C 1 S -0.002131 0.017799 0.000000 -0.110347 0.000000
4 C 1 X 0.000000 0.000000 -0.112504 0.000000 -0.238597
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 Z -0.000318 -0.070199 0.000000 0.055416 0.000000
7 C 1 X 0.000000 0.000000 0.000500 0.000000 -0.017605
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 1 Z -0.001166 0.012765 0.000000 0.024852 0.000000
10 C 1 XX 0.000460 0.010681 0.000000 -0.020142 0.000000
11 C 1 YY -0.000680 -0.008847 0.000000 0.012712 0.000000
12 C 1 ZZ 0.000220 -0.001834 0.000000 0.007429 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.025435 0.000000 0.027469
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.708306 -0.008784 0.000000 -0.013076 0.000000
17 C 2 S 0.002563 0.143021 0.000000 0.240837 0.000000
18 C 2 S -0.002131 0.017799 0.000000 0.110347 0.000000
19 C 2 X 0.000000 0.000000 -0.112504 0.000000 0.238597
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 Z 0.000318 0.070199 0.000000 0.055416 0.000000
22 C 2 X 0.000000 0.000000 0.000500 0.000000 0.017605
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.001166 -0.012765 0.000000 0.024852 0.000000
25 C 2 XX 0.000460 0.010681 0.000000 0.020142 0.000000
26 C 2 YY -0.000680 -0.008847 0.000000 -0.012712 0.000000
27 C 2 ZZ 0.000220 -0.001834 0.000000 -0.007429 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.025435 0.000000 0.027469
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 N 3 S -0.000054 -0.007376 0.006613 0.003648 0.001465
32 N 3 S 0.000292 0.195880 -0.225361 -0.154477 -0.203065
33 N 3 S -0.000915 0.163617 -0.185947 -0.153631 -0.210892
34 N 3 X -0.000049 -0.060482 0.031364 0.081852 0.064884
35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
36 N 3 Z -0.000097 -0.062494 0.086843 -0.072404 -0.099421
37 N 3 X 0.000708 -0.032525 0.018289 0.036968 0.027495
38 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
39 N 3 Z -0.000103 -0.016809 0.020273 -0.017963 -0.045761
40 N 3 XX -0.000174 0.002138 0.005762 -0.014316 -0.009251
41 N 3 YY 0.000205 -0.011407 0.010659 0.004131 0.002069
42 N 3 ZZ -0.000031 0.009269 -0.016421 0.010185 0.007182
43 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 N 3 XZ 0.000143 0.001379 -0.001889 0.009329 0.010954
45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 N 4 S -0.000054 -0.007376 -0.006613 0.003648 -0.001465
47 N 4 S 0.000292 0.195880 0.225361 -0.154477 0.203065
48 N 4 S -0.000915 0.163617 0.185947 -0.153631 0.210892
49 N 4 X 0.000049 0.060482 0.031364 -0.081852 0.064884
50 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
51 N 4 Z -0.000097 -0.062494 -0.086843 -0.072404 0.099421
52 N 4 X -0.000708 0.032525 0.018289 -0.036968 0.027495
53 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
54 N 4 Z -0.000103 -0.016809 -0.020273 -0.017963 0.045761
55 N 4 XX -0.000174 0.002138 -0.005762 -0.014316 0.009251
56 N 4 YY 0.000205 -0.011407 -0.010659 0.004131 -0.002069
57 N 4 ZZ -0.000031 0.009269 0.016421 0.010185 -0.007182
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 N 4 XZ -0.000143 -0.001379 -0.001889 -0.009329 0.010954
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S -0.000054 -0.007376 0.006613 -0.003648 -0.001465
62 N 5 S 0.000292 0.195880 -0.225361 0.154477 0.203065
63 N 5 S -0.000915 0.163617 -0.185947 0.153631 0.210892
64 N 5 X -0.000049 -0.060482 0.031364 -0.081852 -0.064884
65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
66 N 5 Z 0.000097 0.062494 -0.086843 -0.072404 -0.099421
67 N 5 X 0.000708 -0.032525 0.018289 -0.036968 -0.027495
68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
69 N 5 Z 0.000103 0.016809 -0.020273 -0.017963 -0.045761
70 N 5 XX -0.000174 0.002138 0.005762 0.014316 0.009251
71 N 5 YY 0.000205 -0.011407 0.010659 -0.004131 -0.002069
72 N 5 ZZ -0.000031 0.009269 -0.016421 -0.010185 -0.007182
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ -0.000143 -0.001379 0.001889 0.009329 0.010954
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 N 6 S -0.000054 -0.007376 -0.006613 -0.003648 0.001465
77 N 6 S 0.000292 0.195880 0.225361 0.154477 -0.203065
78 N 6 S -0.000915 0.163617 0.185947 0.153631 -0.210892
79 N 6 X 0.000049 0.060482 0.031364 0.081852 -0.064884
80 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
81 N 6 Z 0.000097 0.062494 0.086843 -0.072404 0.099421
82 N 6 X -0.000708 0.032525 0.018289 0.036968 -0.027495
83 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
84 N 6 Z 0.000103 0.016809 0.020273 -0.017963 0.045761
85 N 6 XX -0.000174 0.002138 -0.005762 0.014316 -0.009251
86 N 6 YY 0.000205 -0.011407 -0.010659 -0.004131 0.002069
87 N 6 ZZ -0.000031 0.009269 0.016421 -0.010185 0.007182
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000143 0.001379 0.001889 -0.009329 0.010954
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 7 S -0.000182 0.024157 0.000000 -0.078058 0.000000
92 H 7 S 0.001301 -0.005928 0.000000 -0.009987 0.000000
93 H 7 X 0.000000 0.000000 -0.005172 0.000000 -0.005202
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000
95 H 7 Z 0.000258 -0.006086 0.000000 0.012753 0.000000
96 H 8 S -0.000182 0.024157 0.000000 0.078058 0.000000
97 H 8 S 0.001301 -0.005928 0.000000 0.009987 0.000000
98 H 8 X 0.000000 0.000000 -0.005172 0.000000 0.005202
99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000
100 H 8 Z -0.000258 0.006086 0.000000 0.012753 0.000000
11 12 13 14 15
-0.9601 -0.7898 -0.7503 -0.6989 -0.6452
A A A A A
1 C 1 S -0.003884 0.000000 -0.004169 -0.003778 0.000000
2 C 1 S 0.237612 0.000000 0.013010 0.093057 0.000000
3 C 1 S 0.169938 0.000000 0.043487 0.087939 0.000000
4 C 1 X 0.000000 0.273146 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.204346
6 C 1 Z 0.028361 0.000000 0.249249 0.298097 0.000000
7 C 1 X 0.000000 0.043876 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.113798
9 C 1 Z -0.014102 0.000000 0.073974 0.106042 0.000000
10 C 1 XX 0.013641 0.000000 0.000526 -0.020985 0.000000
11 C 1 YY -0.008504 0.000000 0.008188 0.004398 0.000000
12 C 1 ZZ -0.005137 0.000000 -0.008713 0.016587 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 -0.016782 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.022546
16 C 2 S -0.003884 0.000000 -0.004169 0.003778 0.000000
17 C 2 S 0.237612 0.000000 0.013010 -0.093057 0.000000
18 C 2 S 0.169938 0.000000 0.043487 -0.087939 0.000000
19 C 2 X 0.000000 0.273146 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.204346
21 C 2 Z -0.028361 0.000000 -0.249249 0.298097 0.000000
22 C 2 X 0.000000 0.043876 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.113798
24 C 2 Z 0.014102 0.000000 -0.073974 0.106042 0.000000
25 C 2 XX 0.013641 0.000000 0.000526 0.020985 0.000000
26 C 2 YY -0.008504 0.000000 0.008188 -0.004398 0.000000
27 C 2 ZZ -0.005137 0.000000 -0.008713 -0.016587 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.016782 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.022546
31 N 3 S -0.000486 -0.002502 0.001556 -0.001527 0.000000
32 N 3 S -0.076731 -0.001282 0.065193 -0.100718 0.000000
33 N 3 S -0.091659 0.014822 0.096298 -0.132044 0.000000
34 N 3 X -0.115959 -0.152585 0.188278 0.035812 0.000000
35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.230889
36 N 3 Z 0.177858 0.235271 0.037809 -0.020713 0.000000
37 N 3 X -0.034204 -0.062021 0.099694 0.005544 0.000000
38 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.146818
39 N 3 Z 0.062865 0.098703 0.029474 -0.002019 0.000000
40 N 3 XX 0.017057 0.016956 -0.014711 -0.009423 0.000000
41 N 3 YY 0.002160 0.001091 0.006025 -0.002122 0.000000
42 N 3 ZZ -0.019217 -0.018047 0.008686 0.011545 0.000000
43 N 3 XY 0.000000 0.000000 0.000000 0.000000 -0.019037
44 N 3 XZ -0.005749 -0.007062 -0.014632 -0.002739 0.000000
45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 -0.014096
46 N 4 S -0.000486 0.002502 0.001556 -0.001527 0.000000
47 N 4 S -0.076731 0.001282 0.065193 -0.100718 0.000000
48 N 4 S -0.091659 -0.014822 0.096298 -0.132044 0.000000
49 N 4 X 0.115959 -0.152585 -0.188278 -0.035812 0.000000
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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 N 6 XZ 0.000000 0.000000 0.005221 -0.167380 0.027726
90 N 6 YZ 0.581334 0.582574 0.000000 0.000000 0.000000
91 H 7 S 0.000000 0.000000 0.000000 -1.130424 0.768625
92 H 7 S 0.000000 0.000000 0.000000 -0.252694 0.056862
93 H 7 X 0.000000 0.000000 0.506964 0.000000 0.000000
94 H 7 Y 0.168533 0.000000 0.000000 0.000000 0.000000
95 H 7 Z 0.000000 0.000000 0.000000 0.857869 -0.712185
96 H 8 S 0.000000 0.000000 0.000000 -1.130424 -0.768625
97 H 8 S 0.000000 0.000000 0.000000 -0.252694 -0.056862
98 H 8 X 0.000000 0.000000 0.506964 0.000000 0.000000
99 H 8 Y -0.168533 0.000000 0.000000 0.000000 0.000000
100 H 8 Z 0.000000 0.000000 0.000000 -0.857869 -0.712185
91 92 93 94
3.2019 3.2214 3.4310 3.7651
A A A A
1 C 1 S -0.168200 0.000000 0.000000 0.026634
2 C 1 S -0.376029 0.000000 0.000000 0.131496
3 C 1 S -0.252873 0.000000 0.000000 1.142214
4 C 1 X 0.000000 -0.681491 0.155496 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000
6 C 1 Z 0.417945 0.000000 0.000000 -0.342061
7 C 1 X 0.000000 -1.129705 0.466925 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000
9 C 1 Z -0.406206 0.000000 0.000000 -0.944187
10 C 1 XX -0.229393 0.000000 0.000000 1.016305
11 C 1 YY -0.019443 0.000000 0.000000 -0.190875
12 C 1 ZZ 0.248836 0.000000 0.000000 -0.825430
13 C 1 XY 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 -0.074852 -0.645843 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.168200 0.000000 0.000000 -0.026634
17 C 2 S 0.376029 0.000000 0.000000 -0.131496
18 C 2 S 0.252873 0.000000 0.000000 -1.142214
19 C 2 X 0.000000 0.681491 -0.155496 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000
21 C 2 Z 0.417945 0.000000 0.000000 -0.342061
22 C 2 X 0.000000 1.129705 -0.466925 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000
24 C 2 Z -0.406206 0.000000 0.000000 -0.944187
25 C 2 XX 0.229393 0.000000 0.000000 -1.016305
26 C 2 YY 0.019443 0.000000 0.000000 0.190875
27 C 2 ZZ -0.248836 0.000000 0.000000 0.825430
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 -0.074852 -0.645843 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000
31 N 3 S 0.067775 -0.132555 -0.168586 0.056688
32 N 3 S 0.063034 -0.257147 -0.258364 0.021818
33 N 3 S -1.577235 0.527542 1.524522 -1.814924
34 N 3 X 0.022063 0.044554 0.167920 0.116965
35 N 3 Y 0.000000 0.000000 0.000000 0.000000
36 N 3 Z 0.291513 -0.017005 -0.338199 0.005794
37 N 3 X -0.296094 -0.476710 0.196353 0.309371
38 N 3 Y 0.000000 0.000000 0.000000 0.000000
39 N 3 Z 1.414719 0.977542 -1.286687 0.331737
40 N 3 XX 0.518877 0.242501 -0.531898 0.212299
41 N 3 YY 0.166700 -0.140407 -0.317283 0.295865
42 N 3 ZZ -0.685577 -0.102094 0.849181 -0.508163
43 N 3 XY 0.000000 0.000000 0.000000 0.000000
44 N 3 XZ -0.368202 -0.650032 -0.014489 0.705388
45 N 3 YZ 0.000000 0.000000 0.000000 0.000000
46 N 4 S 0.067775 0.132555 0.168586 0.056688
47 N 4 S 0.063034 0.257147 0.258364 0.021818
48 N 4 S -1.577235 -0.527542 -1.524522 -1.814924
49 N 4 X -0.022063 0.044554 0.167920 -0.116965
50 N 4 Y 0.000000 0.000000 0.000000 0.000000
51 N 4 Z 0.291513 0.017005 0.338199 0.005794
52 N 4 X 0.296094 -0.476710 0.196353 -0.309371
53 N 4 Y 0.000000 0.000000 0.000000 0.000000
54 N 4 Z 1.414719 -0.977542 1.286687 0.331737
55 N 4 XX 0.518877 -0.242501 0.531898 0.212299
56 N 4 YY 0.166700 0.140407 0.317283 0.295865
57 N 4 ZZ -0.685577 0.102094 -0.849181 -0.508163
58 N 4 XY 0.000000 0.000000 0.000000 0.000000
59 N 4 XZ 0.368202 -0.650032 -0.014489 -0.705388
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000
61 N 5 S -0.067775 0.132555 0.168586 -0.056688
62 N 5 S -0.063034 0.257147 0.258364 -0.021818
63 N 5 S 1.577235 -0.527542 -1.524522 1.814924
64 N 5 X -0.022063 -0.044554 -0.167920 -0.116965
65 N 5 Y 0.000000 0.000000 0.000000 0.000000
66 N 5 Z 0.291513 -0.017005 -0.338199 0.005794
67 N 5 X 0.296094 0.476710 -0.196353 -0.309371
68 N 5 Y 0.000000 0.000000 0.000000 0.000000
69 N 5 Z 1.414719 0.977542 -1.286687 0.331737
70 N 5 XX -0.518877 -0.242501 0.531898 -0.212299
71 N 5 YY -0.166700 0.140407 0.317283 -0.295865
72 N 5 ZZ 0.685577 0.102094 -0.849181 0.508163
73 N 5 XY 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ -0.368202 -0.650032 -0.014489 0.705388
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000
76 N 6 S -0.067775 -0.132555 -0.168586 -0.056688
77 N 6 S -0.063034 -0.257147 -0.258364 -0.021818
78 N 6 S 1.577235 0.527542 1.524522 1.814924
79 N 6 X 0.022063 -0.044554 -0.167920 0.116965
80 N 6 Y 0.000000 0.000000 0.000000 0.000000
81 N 6 Z 0.291513 0.017005 0.338199 0.005794
82 N 6 X -0.296094 0.476710 -0.196353 0.309371
83 N 6 Y 0.000000 0.000000 0.000000 0.000000
84 N 6 Z 1.414719 -0.977542 1.286687 0.331737
85 N 6 XX -0.518877 0.242501 -0.531898 -0.212299
86 N 6 YY -0.166700 -0.140407 -0.317283 -0.295865
87 N 6 ZZ 0.685577 -0.102094 0.849181 0.508163
88 N 6 XY 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.368202 -0.650032 -0.014489 -0.705388
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000
91 H 7 S -0.176177 0.000000 0.000000 0.601887
92 H 7 S 0.033222 0.000000 0.000000 0.237514
93 H 7 X 0.000000 0.208224 0.343929 0.000000
94 H 7 Y 0.000000 0.000000 0.000000 0.000000
95 H 7 Z 0.273870 0.000000 0.000000 -0.289250
96 H 8 S 0.176177 0.000000 0.000000 -0.601887
97 H 8 S -0.033222 0.000000 0.000000 -0.237514
98 H 8 X 0.000000 -0.208224 -0.343929 0.000000
99 H 8 Y 0.000000 0.000000 0.000000 0.000000
100 H 8 Z 0.273870 0.000000 0.000000 -0.289250
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.15 TOTAL CPU TIME = 2.9 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 94.23%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00357 1.87212
2 C 1 S 0.69386 0.49894
3 C 1 S 0.31939 0.27210
4 C 1 X 0.71086 0.63532
5 C 1 Y 0.51841 0.47188
6 C 1 Z 0.74891 0.66747
7 C 1 X 0.06432 0.27391
8 C 1 Y 0.37975 0.41107
9 C 1 Z 0.17843 0.32761
10 C 1 XX 0.03638 0.22657
11 C 1 YY 0.02501 0.08322
12 C 1 ZZ 0.01928 0.20715
13 C 1 XY 0.04106 0.04264
14 C 1 XZ 0.00895 0.08655
15 C 1 YZ 0.00000 0.01331
16 C 2 S 2.00357 1.87212
17 C 2 S 0.69386 0.49894
18 C 2 S 0.31939 0.27210
19 C 2 X 0.71086 0.63532
20 C 2 Y 0.51841 0.47188
21 C 2 Z 0.74891 0.66747
22 C 2 X 0.06432 0.27391
23 C 2 Y 0.37975 0.41107
24 C 2 Z 0.17843 0.32761
25 C 2 XX 0.03638 0.22657
26 C 2 YY 0.02501 0.08322
27 C 2 ZZ 0.01928 0.20715
28 C 2 XY 0.04106 0.04264
29 C 2 XZ 0.00895 0.08655
30 C 2 YZ 0.00000 0.01331
31 N 3 S 2.00329 1.89829
32 N 3 S 0.80720 0.59132
33 N 3 S 0.79819 0.40889
34 N 3 X 0.93105 0.86920
35 N 3 Y 0.54996 0.50326
36 N 3 Z 0.74865 0.68636
37 N 3 X 0.51506 0.54944
38 N 3 Y 0.46709 0.49282
39 N 3 Z 0.28502 0.39967
40 N 3 XX 0.02129 0.18317
41 N 3 YY 0.00882 0.15392
42 N 3 ZZ 0.00785 0.20113
43 N 3 XY 0.01511 0.00995
44 N 3 XZ 0.00953 0.03613
45 N 3 YZ 0.00000 0.01685
46 N 4 S 2.00329 1.89829
47 N 4 S 0.80720 0.59132
48 N 4 S 0.79819 0.40889
49 N 4 X 0.93105 0.86920
50 N 4 Y 0.54996 0.50326
51 N 4 Z 0.74865 0.68636
52 N 4 X 0.51506 0.54944
53 N 4 Y 0.46709 0.49282
54 N 4 Z 0.28502 0.39967
55 N 4 XX 0.02129 0.18317
56 N 4 YY 0.00882 0.15392
57 N 4 ZZ 0.00785 0.20113
58 N 4 XY 0.01511 0.00995
59 N 4 XZ 0.00953 0.03613
60 N 4 YZ 0.00000 0.01685
61 N 5 S 2.00329 1.89829
62 N 5 S 0.80720 0.59132
63 N 5 S 0.79819 0.40889
64 N 5 X 0.93105 0.86920
65 N 5 Y 0.54996 0.50326
66 N 5 Z 0.74865 0.68636
67 N 5 X 0.51506 0.54944
68 N 5 Y 0.46709 0.49282
69 N 5 Z 0.28502 0.39967
70 N 5 XX 0.02129 0.18317
71 N 5 YY 0.00882 0.15392
72 N 5 ZZ 0.00785 0.20113
73 N 5 XY 0.01511 0.00995
74 N 5 XZ 0.00953 0.03613
75 N 5 YZ 0.00000 0.01685
76 N 6 S 2.00329 1.89829
77 N 6 S 0.80720 0.59132
78 N 6 S 0.79819 0.40889
79 N 6 X 0.93105 0.86920
80 N 6 Y 0.54996 0.50326
81 N 6 Z 0.74865 0.68636
82 N 6 X 0.51506 0.54944
83 N 6 Y 0.46709 0.49282
84 N 6 Z 0.28502 0.39967
85 N 6 XX 0.02129 0.18317
86 N 6 YY 0.00882 0.15392
87 N 6 ZZ 0.00785 0.20113
88 N 6 XY 0.01511 0.00995
89 N 6 XZ 0.00953 0.03613
90 N 6 YZ 0.00000 0.01685
91 H 7 S 0.75790 0.60662
92 H 7 S 0.12568 0.23007
93 H 7 X 0.00256 0.00947
94 H 7 Y 0.00477 0.01533
95 H 7 Z 0.02474 0.04782
96 H 8 S 0.75790 0.60662
97 H 8 S 0.12568 0.23007
98 H 8 X 0.00256 0.00947
99 H 8 Y 0.00477 0.01533
100 H 8 Z 0.02474 0.04782
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.4691822
2 -0.0234854 4.4691822
3 0.5215605 -0.0825745 6.4615786
4 0.5215605 -0.0825745 -0.0487364 6.4615786
5 -0.0825745 0.5215605 0.3492633 -0.0111875 6.4615786
6 -0.0825745 0.5215605 -0.0111875 0.3492633 -0.0487364
7 0.4251086 -0.0006020 -0.0248273 -0.0248273 0.0030085
8 -0.0006020 0.4251086 0.0030085 0.0030085 -0.0248273
6 7 8
6 6.4615786
7 0.0030085 0.5347645
8 -0.0248273 0.0000212 0.5347645
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.748175 0.251825 6.089844 -0.089844
2 C 5.748175 0.251825 6.089844 -0.089844
3 N 7.168085 -0.168085 7.000420 -0.000420
4 N 7.168085 -0.168085 7.000420 -0.000420
5 N 7.168085 -0.168085 7.000420 -0.000420
6 N 7.168085 -0.168085 7.000420 -0.000420
7 H 0.915655 0.084345 0.909316 0.090684
8 H 0.915655 0.084345 0.909316 0.090684
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75
2 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75
3 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
4 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
5 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
6 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
7 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92
8 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.521 0.090 1 3 1.336 1.475 1 4 1.336 1.475
1 7 1.078 0.981 2 5 1.336 1.475 2 6 1.336 1.475
2 8 1.078 0.981 3 5 1.323 1.374 3 6 2.730 0.098
4 5 2.730 0.098 4 6 1.323 1.374
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 4.023 4.023 0.000
2 C 4.023 4.023 0.000
3 N 2.958 2.958 0.000
4 N 2.958 2.958 -0.000
5 N 2.958 2.958 0.000
6 N 2.958 2.958 -0.000
7 H 0.993 0.993 0.000
8 H 0.993 0.993 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 93.65%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CCL
TOTAL NUMBER OF MOS = 94
NUMBER OF OCCUPIED MOS = 21
NUMBER OF FROZEN CORE MOS = 6
NUMBER OF FROZEN VIRTUAL MOS = 0
MAXIMUM CC ITERATIONS = 30
MAXIMUM DIIS ITERATIONS = 5
CONVERGENCE CRITERION FOR CC = 7
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
--------------------------------------------
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
--------------------------------------------
NUMBER OF CORE MOLECULAR ORBITALS = 6
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 94
TOTAL NUMBER OF MOLECULAR ORBITALS = 94
TOTAL NUMBER OF ATOMIC ORBITALS = 100
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
AO INTEGRALS WILL BE READ IN FROM DISK...
EVALUATING THE FROZEN CORE ENERGY...
----- FROZEN CORE ENERGY = -348.3440363550
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 44550202
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 44550202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
THIS RUN USES= 22330202 WORDS,
DISTRIBUTING 2 PASSES EACH CONTAINING 44 ORBITALS OVER 1 PROCESSORS.
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
PASS # 1 TOOK 1.73 SECONDS.
PASS # 2 TOOK 2.15 SECONDS.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 992829
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 3.97 TOTAL CPU TIME = 6.9 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 96.38%
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
-----------------------
COUPLED-CLUSTER PROGRAM
-----------------------
-------------------------------------------------------
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
-------------------------------------------------------
*****************************************************************
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
OPTIONS:
CCTYP = LCCD, CCD, CCSD, CCSD(T)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002).
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
CCTYP = EOM-CCSD, CR-EOM
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
CCTYP = CR-CCL
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
224105-1 - 224105-10 (2005).
CCTYP = CR-EOML
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
K. KOWALSKI AND P. PIECUCH,
J. CHEM. PHYS. 120, 1715-1738 (2004).
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
*****************************************************************
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
CCSD
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
CONVERGENCE THRESHOLD: 1.0E-07
MAXIMUM NUMBER OF ITERATIONS: 30
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 28817258 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6254272 WORDS.
992829 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
1138 [IJ|KL] TYPE, 17928 [AJ|KL] TYPE,
43316 [AB|IJ] TYPE, 79278 [IA|BJ] TYPE,
382425 [AB|CI] TYPE, 468744 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 0.89 TOTAL CPU TIME = 7.8 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 8.1 SECONDS, CPU UTILIZATION IS 96.66%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 11326211 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.8721267309 CONV.: 2.5496E-02
ITER: 2 CCSD CORR. ENERGY: -0.8982635395 CONV.: -1.2789E-02
ITER: 3 CCSD CORR. ENERGY: -0.8980133318 CONV.: -3.7722E-03
ITER: 4 CCSD CORR. ENERGY: -0.9006026536 CONV.: 2.1932E-02
ITER: 5 CCSD CORR. ENERGY: -0.9007426788 CONV.: 2.1572E-02
ITER: 6 CCSD CORR. ENERGY: -0.9024340464 CONV.: 1.7113E-02
ITER: 7 CCSD CORR. ENERGY: -0.9081073167 CONV.: 2.3001E-03
ITER: 8 CCSD CORR. ENERGY: -0.9091200458 CONV.: 4.2159E-04
ITER: 9 CCSD CORR. ENERGY: -0.9090880531 CONV.: 1.1930E-04
ITER: 10 CCSD CORR. ENERGY: -0.9091035703 CONV.: 7.1688E-05
ITER: 11 CCSD CORR. ENERGY: -0.9090995278 CONV.: 1.7840E-05
ITER: 12 CCSD CORR. ENERGY: -0.9091015101 CONV.: -4.5364E-06
ITER: 13 CCSD CORR. ENERGY: -0.9091009280 CONV.: 2.1757E-06
ITER: 14 CCSD CORR. ENERGY: -0.9091009680 CONV.: -6.4572E-07
ITER: 15 CCSD CORR. ENERGY: -0.9091008842 CONV.: 3.1665E-07
ITER: 16 CCSD CORR. ENERGY: -0.9091009136 CONV.: -1.0511E-07
ITER: 17 CCSD CORR. ENERGY: -0.9091009217 CONV.: 4.4808E-08
ITER: 18 CCSD CORR. ENERGY: -0.9091009252 CONV.: 4.4808E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.8959229380
CCSD CORRELATION ENERGY: -0.9091009252
T1 DIAGNOSTIC = 0.01224811
NORM OF THE T1 VECTOR= 0.06708568
NORM OF THE T2 VECTOR= 0.52012465
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS 0.027516 FOR I= 19 -> A= 45
T1 AMPLITUDE IS -0.019864 FOR I= 20 -> A= 34
T1 AMPLITUDE IS 0.017489 FOR I= 21 -> A= 32
T1 AMPLITUDE IS -0.016810 FOR I= 16 -> A= 29
T1 AMPLITUDE IS -0.015043 FOR I= 20 -> A= 53
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.099768 FOR I,J= 19 19 -> A,B= 22 22
T2 AMPLITUDE IS -0.083737 FOR I,J= 20 20 -> A,B= 23 23
T2 AMPLITUDE IS -0.061527 FOR I,J= 20 19 -> A,B= 22 23
T2 AMPLITUDE IS -0.049201 FOR I,J= 20 20 -> A,B= 22 22
T2 AMPLITUDE IS 0.046916 FOR I,J= 15 19 -> A,B= 22 26
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
....... DONE WITH CC AMPLITUDE ITERATIONS .......
STEP CPU TIME = 42.48 TOTAL CPU TIME = 50.3 ( 0.8 MIN)
TOTAL WALL CLOCK TIME= 50.8 SECONDS, CPU UTILIZATION IS 99.04%
SUMMARY OF RESULTS
REFERENCE ENERGY: -294.6157430948
MBPT(2) ENERGY: -295.5116660328 CORR.E= -0.8959229380
CCSD ENERGY: -295.5248440201 CORR.E= -0.9091009252
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
--------------------------
EQUATION-OF-MOTION PROGRAM
--------------------------
-------------------------------------------------------
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
-------------------------------------------------------
CARRYING OUT CR-CCL CALCULATION.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 7424392 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 13259647 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 7670767 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 7917142 WORDS.
MEMORY USAGE BY WDEX: 7424392 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY INTQUAT2: 9822442 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY BAR3: 2670705 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY DENR3: 1657607 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY DENCI3: 1651965 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY EXTIB: 3598170 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY LAMBDIIS: 15827343 NEEDED, 39999912 AVAILABLE
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
ITR CONVERG.
1 0.033305635
2 0.006727193
3 0.002168812
4 0.000719227
5 0.000262176
6 0.000140444
7 0.000043097
8 0.000011992
9 0.000003788
10 0.000001878
11 0.000000546
12 0.000000179
13 0.000000076
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
LA2= -0.0936103175 FOR I,J -> A,B = 13 13 16 16
LA2= -0.0581437165 FOR I,J -> A,B = 14 13 16 17
LA2= -0.0581437165 FOR I,J -> A,B = 13 14 17 16
LA2= -0.0795621846 FOR I,J -> A,B = 14 14 17 17
MEMORY USAGE BY DAVPR: 11026797 NEEDED, 39999912 AVAILABLE
MEMORY USAGE BY D.M. CALC.: 5282301 NEEDED, 39999912 AVAILABLE
GROUND STATE CCSD PROPERTIES
----------------------------
X-COMPONENT Y-COMPONENT Z-COMPONENT
----------- ----------- -----------
---------------------------------------------------------------------
CCSD DIPOLE MOM. 0.000000000 0.000000000 0.000000000
---------------------------------------------------------------------
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
1.9824 1.9800 1.9768 1.9706 1.9675 1.9561 1.9699 1.9616 1.9441 1.9613
1.9580 1.9515 1.9118 1.9124 1.9509 0.0922 0.0692 0.0183 0.0215 0.0470
0.0349 0.0326 0.0262 0.0360 0.0282 0.0002 0.0079 0.0069 0.0072 0.0133
0.0096 0.0064 0.0093 0.0204 0.0105 0.0130 0.0001 0.0002 0.0063 0.0061
0.0010 0.0032 0.0063 0.0027 0.0059 0.0066 0.0006 0.0075 0.0042 0.0022
0.0003 0.0057 0.0006 0.0017 0.0002 0.0031 0.0051 0.0028 0.0057 0.0002
0.0057 0.0030 0.0011 0.0007 0.0007 0.0046 0.0025 0.0017 0.0032 0.0015
0.0020 0.0013 0.0012 0.0018 0.0025 0.0014 0.0004 0.0005 0.0012 0.0029
0.0009 0.0003 0.0005 0.0001 0.0013 0.0011 0.0117 0.0008
THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS
THERE ARE 29.35 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
THERE ARE 0.65 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-)
SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES.
RIGHT EOM-CC NATURAL ORBITALS
-----------------------------
NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT,
BUT ARE NOT PRINTED OUT.
1 2 3 4 5
2.0000 2.0000 2.0000 2.0000 2.0000
A A A A A
1 C 1 S 0.000000 0.000017 0.000000 0.000249 0.708461
2 C 1 S 0.000000 -0.000102 0.000000 0.000293 0.002867
3 C 1 S 0.000000 0.003461 0.000000 0.003230 -0.000683
4 C 1 X -0.000089 0.000000 -0.000050 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 Z 0.000000 0.000133 0.000000 -0.000116 -0.000473
7 C 1 X 0.001564 0.000000 -0.001488 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 -0.002436 0.000000 -0.002062 -0.001527
10 C 1 XX 0.000000 -0.000400 0.000000 -0.000411 0.000561
11 C 1 YY 0.000000 -0.000025 0.000000 0.000313 -0.000673
12 C 1 ZZ 0.000000 0.000425 0.000000 0.000098 0.000112
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000443 0.000000 -0.000459 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.000017 0.000000 -0.000249 -0.708461
17 C 2 S 0.000000 -0.000102 0.000000 -0.000293 -0.002867
18 C 2 S 0.000000 0.003461 0.000000 -0.003230 0.000683
19 C 2 X -0.000089 0.000000 0.000050 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 Z 0.000000 -0.000133 0.000000 -0.000116 -0.000473
22 C 2 X 0.001564 0.000000 0.001488 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 0.002436 0.000000 -0.002062 -0.001527
25 C 2 XX 0.000000 -0.000400 0.000000 0.000411 -0.000561
26 C 2 YY 0.000000 -0.000025 0.000000 -0.000313 0.000673
27 C 2 ZZ 0.000000 0.000425 0.000000 -0.000098 -0.000112
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ -0.000443 0.000000 -0.000459 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 N 3 S 0.500785 0.500866 -0.500760 0.500895 0.000090
32 N 3 S 0.001285 0.001407 -0.001167 0.001401 0.000522
33 N 3 S -0.003104 -0.003899 0.003628 -0.005758 -0.002869
34 N 3 X -0.001108 -0.000979 0.001067 -0.000990 -0.000072
35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
36 N 3 Z -0.000603 -0.000689 0.000596 -0.000629 0.000070
37 N 3 X 0.000925 0.001528 -0.001312 0.001733 0.001623
38 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
39 N 3 Z -0.000082 0.000544 0.000133 0.001327 0.000391
40 N 3 XX 0.000222 0.000076 -0.000002 -0.000058 -0.000118
41 N 3 YY 0.000003 -0.000010 0.000325 -0.000307 0.000334
42 N 3 ZZ -0.000225 -0.000066 -0.000323 0.000365 -0.000216
43 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 N 3 XZ 0.000011 -0.000080 0.000037 -0.000100 0.000065
45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 N 4 S -0.500785 0.500866 0.500760 0.500895 0.000090
47 N 4 S -0.001285 0.001407 0.001167 0.001401 0.000522
48 N 4 S 0.003104 -0.003899 -0.003628 -0.005758 -0.002869
49 N 4 X -0.001108 0.000979 0.001067 0.000990 0.000072
50 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
51 N 4 Z 0.000603 -0.000689 -0.000596 -0.000629 0.000070
52 N 4 X 0.000925 -0.001528 -0.001312 -0.001733 -0.001623
53 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
54 N 4 Z 0.000082 0.000544 -0.000133 0.001327 0.000391
55 N 4 XX -0.000222 0.000076 0.000002 -0.000058 -0.000118
56 N 4 YY -0.000003 -0.000010 -0.000325 -0.000307 0.000334
57 N 4 ZZ 0.000225 -0.000066 0.000323 0.000365 -0.000216
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 N 4 XZ 0.000011 0.000080 0.000037 0.000100 -0.000065
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S 0.500785 0.500866 0.500760 -0.500895 -0.000090
62 N 5 S 0.001285 0.001407 0.001167 -0.001401 -0.000522
63 N 5 S -0.003104 -0.003899 -0.003628 0.005758 0.002869
64 N 5 X -0.001108 -0.000979 -0.001067 0.000990 0.000072
65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
66 N 5 Z 0.000603 0.000689 0.000596 -0.000629 0.000070
67 N 5 X 0.000925 0.001528 0.001312 -0.001733 -0.001623
68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
69 N 5 Z 0.000082 -0.000544 0.000133 0.001327 0.000391
70 N 5 XX 0.000222 0.000076 0.000002 0.000058 0.000118
71 N 5 YY 0.000003 -0.000010 -0.000325 0.000307 -0.000334
72 N 5 ZZ -0.000225 -0.000066 0.000323 -0.000365 0.000216
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ -0.000011 0.000080 0.000037 -0.000100 0.000065
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 N 6 S -0.500785 0.500866 -0.500760 -0.500895 -0.000090
77 N 6 S -0.001285 0.001407 -0.001167 -0.001401 -0.000522
78 N 6 S 0.003104 -0.003899 0.003628 0.005758 0.002869
79 N 6 X -0.001108 0.000979 -0.001067 -0.000990 -0.000072
80 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
81 N 6 Z -0.000603 0.000689 -0.000596 -0.000629 0.000070
82 N 6 X 0.000925 -0.001528 0.001312 0.001733 0.001623
83 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
84 N 6 Z -0.000082 -0.000544 -0.000133 0.001327 0.000391
85 N 6 XX -0.000222 0.000076 -0.000002 0.000058 0.000118
86 N 6 YY -0.000003 -0.000010 0.000325 0.000307 -0.000334
87 N 6 ZZ 0.000225 -0.000066 -0.000323 -0.000365 0.000216
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ -0.000011 -0.000080 0.000037 0.000100 -0.000065
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 7 S 0.000000 -0.000155 0.000000 0.000004 -0.000183
92 H 7 S 0.000000 0.000689 0.000000 0.000463 0.001135
93 H 7 X -0.000262 0.000000 0.000213 0.000000 0.000000
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000
95 H 7 Z 0.000000 0.000172 0.000000 0.000058 0.000284
96 H 8 S 0.000000 -0.000155 0.000000 -0.000004 0.000183
97 H 8 S 0.000000 0.000689 0.000000 -0.000463 -0.001135
98 H 8 X -0.000262 0.000000 -0.000213 0.000000 0.000000
99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000
100 H 8 Z 0.000000 -0.000172 0.000000 0.000058 0.000284
6 7 8 9 10
2.0000 1.9824 1.9800 1.9768 1.9706
A A A A A
1 C 1 S 0.708306 -0.009757 -0.000000 0.013887 -0.000000
2 C 1 S 0.002563 0.156830 0.000000 -0.226656 -0.000000
3 C 1 S -0.002131 0.047519 0.000000 -0.109612 -0.000000
4 C 1 X 0.000000 0.000000 0.100764 0.000000 -0.175721
5 C 1 Y 0.000000 -0.000000 -0.000000 -0.000000 0.000000
6 C 1 Z -0.000318 -0.039788 -0.000000 -0.017392 0.000000
7 C 1 X 0.000000 0.000000 0.035164 0.000000 -0.040705
8 C 1 Y 0.000000 -0.000000 0.000000 0.000000 0.000000
9 C 1 Z -0.001166 0.007088 -0.000000 0.008779 0.000000
10 C 1 XX 0.000460 0.015094 0.000000 -0.017247 0.000000
11 C 1 YY -0.000680 -0.008314 -0.000000 0.010766 0.000000
12 C 1 ZZ 0.000220 -0.006780 -0.000000 0.006482 -0.000000
13 C 1 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000
14 C 1 XZ 0.000000 -0.000000 -0.014407 -0.000000 0.018844
15 C 1 YZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
16 C 2 S 0.708306 -0.009757 0.000000 -0.013887 0.000000
17 C 2 S 0.002563 0.156830 -0.000000 0.226656 -0.000000
18 C 2 S -0.002131 0.047519 -0.000000 0.109612 -0.000000
19 C 2 X 0.000000 -0.000000 0.100764 0.000000 0.175721
20 C 2 Y 0.000000 -0.000000 0.000000 0.000000 -0.000000
21 C 2 Z 0.000318 0.039788 -0.000000 -0.017392 -0.000000
22 C 2 X 0.000000 -0.000000 0.035164 0.000000 0.040705
23 C 2 Y 0.000000 0.000000 -0.000000 -0.000000 0.000000
24 C 2 Z 0.001166 -0.007088 -0.000000 0.008779 -0.000000
25 C 2 XX 0.000460 0.015094 -0.000000 0.017247 0.000000
26 C 2 YY -0.000680 -0.008314 0.000000 -0.010766 0.000000
27 C 2 ZZ 0.000220 -0.006780 0.000000 -0.006482 -0.000000
28 C 2 XY 0.000000 0.000000 -0.000000 -0.000000 0.000000
29 C 2 XZ 0.000000 -0.000000 0.014407 0.000000 0.018844
30 C 2 YZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
31 N 3 S -0.000054 -0.006191 -0.004522 0.001851 -0.001377
32 N 3 S 0.000292 0.204641 0.231691 -0.159434 -0.225588
33 N 3 S -0.000915 0.174787 0.189472 -0.149458 -0.233164
34 N 3 X -0.000049 -0.029786 0.046990 0.038357 -0.004264
35 N 3 Y 0.000000 -0.000000 0.000000 0.000000 0.000000
36 N 3 Z -0.000097 -0.014482 -0.014986 -0.078431 -0.103002
37 N 3 X 0.000708 -0.004234 0.044503 0.003863 -0.039118
38 N 3 Y 0.000000 0.000000 -0.000000 -0.000000 0.000000
39 N 3 Z -0.000103 0.009858 0.013428 -0.034954 -0.042024
40 N 3 XX -0.000174 0.000843 -0.007371 -0.008803 -0.003959
41 N 3 YY 0.000205 -0.007708 -0.004909 0.001681 -0.002094
42 N 3 ZZ -0.000031 0.006865 0.012280 0.007122 0.006052
43 N 3 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
44 N 3 XZ 0.000143 -0.002407 -0.005159 0.008312 0.007346
45 N 3 YZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
46 N 4 S -0.000054 -0.006191 0.004522 0.001851 0.001377
47 N 4 S 0.000292 0.204641 -0.231691 -0.159434 0.225588
48 N 4 S -0.000915 0.174787 -0.189472 -0.149458 0.233164
49 N 4 X 0.000049 0.029786 0.046990 -0.038357 -0.004264
50 N 4 Y 0.000000 -0.000000 0.000000 0.000000 0.000000
51 N 4 Z -0.000097 -0.014482 0.014986 -0.078431 0.103002
52 N 4 X -0.000708 0.004234 0.044503 -0.003863 -0.039118
53 N 4 Y 0.000000 -0.000000 -0.000000 -0.000000 0.000000
54 N 4 Z -0.000103 0.009858 -0.013428 -0.034954 0.042024
55 N 4 XX -0.000174 0.000843 0.007371 -0.008803 0.003959
56 N 4 YY 0.000205 -0.007708 0.004909 0.001681 0.002094
57 N 4 ZZ -0.000031 0.006865 -0.012280 0.007122 -0.006052
58 N 4 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
59 N 4 XZ -0.000143 0.002407 -0.005159 -0.008312 0.007346
60 N 4 YZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
61 N 5 S -0.000054 -0.006191 -0.004522 -0.001851 0.001377
62 N 5 S 0.000292 0.204641 0.231691 0.159434 0.225588
63 N 5 S -0.000915 0.174787 0.189472 0.149458 0.233164
64 N 5 X -0.000049 -0.029786 0.046990 -0.038357 0.004264
65 N 5 Y 0.000000 0.000000 -0.000000 -0.000000 0.000000
66 N 5 Z 0.000097 0.014482 0.014986 -0.078431 -0.103002
67 N 5 X 0.000708 -0.004234 0.044503 -0.003863 0.039118
68 N 5 Y 0.000000 -0.000000 0.000000 0.000000 -0.000000
69 N 5 Z 0.000103 -0.009858 -0.013428 -0.034954 -0.042024
70 N 5 XX -0.000174 0.000843 -0.007371 0.008803 0.003959
71 N 5 YY 0.000205 -0.007708 -0.004909 -0.001681 0.002094
72 N 5 ZZ -0.000031 0.006865 0.012280 -0.007122 -0.006052
73 N 5 XY 0.000000 0.000000 -0.000000 -0.000000 0.000000
74 N 5 XZ -0.000143 0.002407 0.005159 0.008312 0.007346
75 N 5 YZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
76 N 6 S -0.000054 -0.006191 0.004522 -0.001851 -0.001377
77 N 6 S 0.000292 0.204641 -0.231691 0.159434 -0.225588
78 N 6 S -0.000915 0.174787 -0.189472 0.149458 -0.233164
79 N 6 X 0.000049 0.029786 0.046990 0.038357 0.004264
80 N 6 Y 0.000000 -0.000000 -0.000000 -0.000000 0.000000
81 N 6 Z 0.000097 0.014482 -0.014986 -0.078431 0.103002
82 N 6 X -0.000708 0.004234 0.044503 0.003863 0.039118
83 N 6 Y 0.000000 -0.000000 0.000000 0.000000 -0.000000
84 N 6 Z 0.000103 -0.009858 0.013428 -0.034954 0.042024
85 N 6 XX -0.000174 0.000843 0.007371 0.008803 -0.003959
86 N 6 YY 0.000205 -0.007708 0.004909 -0.001681 -0.002094
87 N 6 ZZ -0.000031 0.006865 -0.012280 -0.007122 0.006052
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
89 N 6 XZ 0.000143 -0.002407 0.005159 -0.008312 0.007346
90 N 6 YZ 0.000000 -0.000000 0.000000 0.000000 0.000000
91 H 7 S -0.000182 0.043876 0.000000 -0.123648 -0.000000
92 H 7 S 0.001301 -0.002436 0.000000 -0.029947 -0.000000
93 H 7 X 0.000000 -0.000000 0.002936 0.000000 -0.002365
94 H 7 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000
95 H 7 Z 0.000258 -0.008604 -0.000000 0.014856 0.000000
96 H 8 S -0.000182 0.043876 -0.000000 0.123648 0.000000
97 H 8 S 0.001301 -0.002436 -0.000000 0.029947 0.000000
98 H 8 X 0.000000 -0.000000 0.002936 0.000000 0.002365
99 H 8 Y 0.000000 -0.000000 0.000000 0.000000 -0.000000
100 H 8 Z -0.000258 0.008604 -0.000000 0.014856 0.000000
11 12 13 14 15
1.9699 1.9675 1.9616 1.9613 1.9580
A A A A A
1 C 1 S -0.000121 -0.002611 -0.003354 0.000000 0.010312
2 C 1 S 0.175882 0.150784 0.010649 -0.000000 0.210380
3 C 1 S 0.082600 0.132463 0.031864 -0.000000 0.140506
4 C 1 X -0.000000 0.000000 -0.000000 -0.207514 0.000000
5 C 1 Y 0.000000 0.000000 -0.000000 -0.000000 0.000000
6 C 1 Z -0.094910 0.238116 0.329225 -0.000000 -0.082604
7 C 1 X -0.000000 0.000000 0.000000 0.035667 0.000000
8 C 1 Y -0.000000 -0.000000 -0.000000 -0.000000 0.000000
9 C 1 Z -0.022984 0.060534 0.102346 -0.000000 -0.000932
10 C 1 XX -0.010814 0.002953 -0.018259 0.000000 -0.017944
11 C 1 YY -0.008729 0.003234 0.005746 -0.000000 0.002458
12 C 1 ZZ 0.019543 -0.006187 0.012514 -0.000000 0.015485
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
14 C 1 XZ 0.000000 -0.000000 0.000000 0.033341 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.000000
16 C 2 S -0.000121 -0.002611 0.003354 -0.000000 -0.010312
17 C 2 S 0.175882 0.150784 -0.010649 0.000000 -0.210380
18 C 2 S 0.082600 0.132463 -0.031864 0.000000 -0.140506
19 C 2 X 0.000000 -0.000000 -0.000000 -0.207514 0.000000
20 C 2 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000
21 C 2 Z 0.094910 -0.238116 0.329225 -0.000000 -0.082604
22 C 2 X 0.000000 -0.000000 0.000000 0.035667 0.000000
23 C 2 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000
24 C 2 Z 0.022984 -0.060534 0.102346 -0.000000 -0.000932
25 C 2 XX -0.010814 0.002953 0.018259 -0.000000 0.017944
26 C 2 YY -0.008729 0.003234 -0.005746 0.000000 -0.002458
27 C 2 ZZ 0.019543 -0.006187 -0.012514 0.000000 -0.015485
28 C 2 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
29 C 2 XZ 0.000000 -0.000000 -0.000000 -0.033341 -0.000000
30 C 2 YZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
31 N 3 S -0.001874 0.001119 -0.001668 0.003022 -0.005067
32 N 3 S -0.098330 -0.048051 -0.102236 -0.021103 -0.143973
33 N 3 S -0.149265 -0.031188 -0.117661 -0.000316 -0.200733
34 N 3 X -0.227747 0.056862 0.100533 0.292628 -0.225810
35 N 3 Y -0.000000 -0.000000 -0.000000 -0.000000 0.000000
36 N 3 Z -0.009096 0.115067 -0.013881 0.047982 -0.071797
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0.0018 0.0017 0.0017 0.0015 0.0014
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3 C 1 S -1.008525 -0.000000 -3.554143 -0.000000 3.458019
4 C 1 X -0.000000 0.255546 -0.000000 0.193668 0.000000
5 C 1 Y -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
6 C 1 Z 0.852641 0.000000 0.219094 0.000000 -0.142526
7 C 1 X -0.000000 3.279233 0.000000 0.531866 0.000000
8 C 1 Y 0.000000 -0.000000 0.000000 0.000000 -0.000000
9 C 1 Z -0.769517 -0.000000 -0.869575 0.000000 -2.301035
10 C 1 XX -0.509585 -0.000000 -0.520433 -0.000000 0.467675
11 C 1 YY -0.106643 0.000000 0.451986 0.000000 -0.525460
12 C 1 ZZ 0.616228 -0.000000 0.068447 -0.000000 0.057784
13 C 1 XY 0.000000 0.000000 -0.000000 0.000000 0.000000
14 C 1 XZ -0.000000 0.042690 -0.000000 0.039406 0.000000
15 C 1 YZ -0.000000 -0.000000 -0.000000 0.000000 -0.000000
16 C 2 S -0.175886 -0.000000 -0.116830 0.000000 -0.001940
17 C 2 S -0.380129 -0.000000 -0.182355 -0.000000 0.071006
18 C 2 S 1.008525 0.000000 3.554143 -0.000000 3.458019
19 C 2 X -0.000000 0.255546 0.000000 -0.193668 -0.000000
20 C 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
21 C 2 Z 0.852641 -0.000000 0.219094 -0.000000 0.142526
22 C 2 X -0.000000 3.279233 -0.000000 -0.531866 -0.000000
23 C 2 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
24 C 2 Z -0.769517 -0.000000 -0.869575 -0.000000 2.301035
25 C 2 XX 0.509585 0.000000 0.520433 -0.000000 0.467675
26 C 2 YY 0.106643 -0.000000 -0.451986 0.000000 -0.525460
27 C 2 ZZ -0.616228 0.000000 -0.068447 -0.000000 0.057784
28 C 2 XY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
29 C 2 XZ -0.000000 -0.042690 -0.000000 0.039406 0.000000
30 C 2 YZ -0.000000 -0.000000 -0.000000 0.000000 -0.000000
31 N 3 S -0.139597 0.333225 0.183477 0.451148 0.421688
32 N 3 S -0.232105 0.636830 0.324383 0.802959 0.787106
33 N 3 S 1.398884 -2.992311 -2.199523 -4.119522 -2.960431
34 N 3 X -0.015083 -0.001251 0.018405 -0.022205 0.008290
35 N 3 Y 0.000000 -0.000000 0.000000 0.000000 0.000000
36 N 3 Z -0.017154 0.142786 0.029342 0.115227 -0.124462
37 N 3 X -0.229952 0.644825 -1.002291 0.388728 1.388472
38 N 3 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
39 N 3 Z -0.408883 -1.132628 3.023868 2.024657 -0.159323
40 N 3 XX -0.145665 0.003266 0.311710 0.204743 -0.240353
41 N 3 YY -0.198362 0.004914 0.121494 0.356651 0.171883
42 N 3 ZZ 0.344027 -0.008179 -0.433204 -0.561393 0.068470
43 N 3 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
44 N 3 XZ -0.249075 0.156704 -0.221010 -0.004968 0.129126
45 N 3 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
46 N 4 S -0.139597 -0.333225 0.183477 -0.451148 0.421688
47 N 4 S -0.232105 -0.636830 0.324383 -0.802959 0.787106
48 N 4 S 1.398884 2.992311 -2.199523 4.119522 -2.960431
49 N 4 X 0.015083 -0.001251 -0.018405 -0.022205 -0.008290
50 N 4 Y 0.000000 -0.000000 0.000000 0.000000 -0.000000
51 N 4 Z -0.017154 -0.142786 0.029342 -0.115227 -0.124462
52 N 4 X 0.229952 0.644825 1.002291 0.388728 -1.388472
53 N 4 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000000
54 N 4 Z -0.408883 1.132628 3.023868 -2.024657 -0.159323
55 N 4 XX -0.145665 -0.003266 0.311710 -0.204743 -0.240353
56 N 4 YY -0.198362 -0.004914 0.121494 -0.356651 0.171883
57 N 4 ZZ 0.344027 0.008179 -0.433204 0.561393 0.068470
58 N 4 XY -0.000000 -0.000000 -0.000000 0.000000 -0.000000
59 N 4 XZ 0.249075 0.156704 0.221010 -0.004968 -0.129126
60 N 4 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
61 N 5 S 0.139597 0.333225 -0.183477 -0.451148 0.421688
62 N 5 S 0.232105 0.636830 -0.324383 -0.802959 0.787106
63 N 5 S -1.398884 -2.992311 2.199523 4.119522 -2.960431
64 N 5 X 0.015083 -0.001251 -0.018405 0.022205 0.008290
65 N 5 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
66 N 5 Z -0.017154 -0.142786 0.029342 0.115227 0.124462
67 N 5 X 0.229952 0.644825 1.002291 -0.388728 1.388472
68 N 5 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
69 N 5 Z -0.408883 1.132628 3.023868 2.024657 0.159323
70 N 5 XX 0.145665 0.003266 -0.311710 -0.204743 -0.240353
71 N 5 YY 0.198362 0.004914 -0.121494 -0.356651 0.171883
72 N 5 ZZ -0.344027 -0.008179 0.433204 0.561393 0.068470
73 N 5 XY -0.000000 -0.000000 -0.000000 0.000000 -0.000000
74 N 5 XZ -0.249075 -0.156704 -0.221010 -0.004968 -0.129126
75 N 5 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
76 N 6 S 0.139597 -0.333225 -0.183477 0.451148 0.421688
77 N 6 S 0.232105 -0.636830 -0.324383 0.802959 0.787106
78 N 6 S -1.398884 2.992311 2.199523 -4.119522 -2.960431
79 N 6 X -0.015083 -0.001251 0.018405 0.022205 -0.008290
80 N 6 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
81 N 6 Z -0.017154 0.142786 0.029342 -0.115227 0.124462
82 N 6 X -0.229952 0.644825 -1.002291 -0.388728 -1.388472
83 N 6 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
84 N 6 Z -0.408883 -1.132628 3.023868 -2.024657 0.159323
85 N 6 XX 0.145665 -0.003266 -0.311710 0.204743 -0.240353
86 N 6 YY 0.198362 -0.004914 -0.121494 0.356651 0.171883
87 N 6 ZZ -0.344027 0.008179 0.433204 -0.561393 0.068470
88 N 6 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
89 N 6 XZ 0.249075 -0.156704 0.221010 -0.004968 0.129126
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 7 S -0.473681 0.000000 0.372955 0.000000 -0.064540
92 H 7 S 0.769460 0.000000 0.812558 -0.000000 0.915201
93 H 7 X 0.000000 -0.603535 0.000000 -0.420407 -0.000000
94 H 7 Y -0.000000 0.000000 -0.000000 -0.000000 0.000000
95 H 7 Z 0.834001 -0.000000 0.093440 0.000000 -0.054635
96 H 8 S 0.473681 -0.000000 -0.372955 0.000000 -0.064540
97 H 8 S -0.769460 -0.000000 -0.812558 -0.000000 0.915201
98 H 8 X -0.000000 -0.603535 -0.000000 0.420407 0.000000
99 H 8 Y 0.000000 -0.000000 0.000000 0.000000 -0.000000
100 H 8 Z 0.834001 -0.000000 0.093440 0.000000 0.054635
91 92 93 94
0.0002 0.0002 0.0001 0.0001
A A A A
1 C 1 S -0.000000 0.079260 -0.081450 0.067424
2 C 1 S -0.000000 0.109061 -0.066656 0.013812
3 C 1 S -0.000000 -2.378014 3.499794 -6.013066
4 C 1 X -0.273013 0.000000 -0.000000 -0.000000
5 C 1 Y -0.000000 0.000000 -0.000000 -0.000000
6 C 1 Z 0.000000 0.173762 0.267051 -0.108639
7 C 1 X -4.371932 0.000000 0.000000 -0.000000
8 C 1 Y 0.000000 -0.000000 -0.000000 0.000000
9 C 1 Z 0.000000 4.740649 0.975104 2.755407
10 C 1 XX -0.000000 -0.500049 -0.090695 -0.156252
11 C 1 YY 0.000000 0.269330 -0.450002 0.608687
12 C 1 ZZ 0.000000 0.230719 0.540697 -0.452435
13 C 1 XY 0.000000 -0.000000 0.000000 0.000000
14 C 1 XZ 0.029983 -0.000000 0.000000 0.000000
15 C 1 YZ -0.000000 0.000000 -0.000000 -0.000000
16 C 2 S -0.000000 -0.079260 -0.081450 -0.067424
17 C 2 S -0.000000 -0.109061 -0.066656 -0.013812
18 C 2 S -0.000000 2.378014 3.499794 6.013066
19 C 2 X 0.273013 -0.000000 -0.000000 0.000000
20 C 2 Y -0.000000 -0.000000 -0.000000 0.000000
21 C 2 Z -0.000000 0.173762 -0.267051 -0.108639
22 C 2 X 4.371932 -0.000000 -0.000000 0.000000
23 C 2 Y -0.000000 0.000000 0.000000 -0.000000
24 C 2 Z 0.000000 4.740649 -0.975104 2.755407
25 C 2 XX 0.000000 0.500049 -0.090695 0.156252
26 C 2 YY 0.000000 -0.269330 -0.450002 -0.608687
27 C 2 ZZ -0.000000 -0.230719 0.540697 0.452435
28 C 2 XY -0.000000 0.000000 -0.000000 -0.000000
29 C 2 XZ 0.029983 -0.000000 -0.000000 -0.000000
30 C 2 YZ -0.000000 0.000000 -0.000000 -0.000000
31 N 3 S -0.081003 -0.304581 0.110698 -0.528350
32 N 3 S -0.188023 -0.540931 0.204258 -0.931821
33 N 3 S -0.127062 3.994846 -0.840116 5.877972
34 N 3 X 0.038710 -0.073934 -0.005820 -0.027464
35 N 3 Y 0.000000 -0.000000 0.000000 0.000000
36 N 3 Z -0.122912 -0.003670 -0.006560 -0.068719
37 N 3 X -1.141434 -1.257913 0.384380 -1.796217
38 N 3 Y -0.000000 0.000000 -0.000000 -0.000000
39 N 3 Z 3.692943 -0.814953 -0.301717 -1.473056
40 N 3 XX 0.175402 0.063818 -0.092430 0.046111
41 N 3 YY 0.179355 -0.107320 0.087468 -0.283240
42 N 3 ZZ -0.354757 0.043502 0.004962 0.237129
43 N 3 XY 0.000000 -0.000000 0.000000 0.000000
44 N 3 XZ -0.151634 -0.100593 0.057757 -0.012039
45 N 3 YZ 0.000000 -0.000000 0.000000 0.000000
46 N 4 S 0.081003 -0.304581 0.110698 -0.528350
47 N 4 S 0.188023 -0.540931 0.204258 -0.931821
48 N 4 S 0.127062 3.994846 -0.840116 5.877972
49 N 4 X 0.038710 0.073934 0.005820 0.027464
50 N 4 Y -0.000000 0.000000 -0.000000 0.000000
51 N 4 Z 0.122912 -0.003670 -0.006560 -0.068719
52 N 4 X -1.141434 1.257913 -0.384380 1.796217
53 N 4 Y -0.000000 -0.000000 0.000000 -0.000000
54 N 4 Z -3.692943 -0.814953 -0.301717 -1.473056
55 N 4 XX -0.175402 0.063818 -0.092430 0.046111
56 N 4 YY -0.179355 -0.107320 0.087468 -0.283240
57 N 4 ZZ 0.354757 0.043502 0.004962 0.237129
58 N 4 XY -0.000000 -0.000000 -0.000000 0.000000
59 N 4 XZ -0.151634 0.100593 -0.057757 0.012039
60 N 4 YZ 0.000000 -0.000000 -0.000000 0.000000
61 N 5 S 0.081003 0.304581 0.110698 0.528350
62 N 5 S 0.188023 0.540931 0.204258 0.931821
63 N 5 S 0.127062 -3.994846 -0.840116 -5.877972
64 N 5 X -0.038710 0.073934 -0.005820 0.027464
65 N 5 Y 0.000000 0.000000 0.000000 -0.000000
66 N 5 Z -0.122912 -0.003670 0.006560 -0.068719
67 N 5 X 1.141434 1.257913 0.384380 1.796217
68 N 5 Y 0.000000 -0.000000 -0.000000 0.000000
69 N 5 Z 3.692943 -0.814953 0.301717 -1.473056
70 N 5 XX -0.175402 -0.063818 -0.092430 -0.046111
71 N 5 YY -0.179355 0.107320 0.087468 0.283240
72 N 5 ZZ 0.354757 -0.043502 0.004962 -0.237129
73 N 5 XY -0.000000 0.000000 -0.000000 -0.000000
74 N 5 XZ -0.151634 -0.100593 -0.057757 -0.012039
75 N 5 YZ 0.000000 -0.000000 0.000000 0.000000
76 N 6 S -0.081003 0.304581 0.110698 0.528350
77 N 6 S -0.188023 0.540931 0.204258 0.931821
78 N 6 S -0.127062 -3.994846 -0.840116 -5.877972
79 N 6 X -0.038710 -0.073934 0.005820 -0.027464
80 N 6 Y -0.000000 0.000000 0.000000 -0.000000
81 N 6 Z 0.122912 -0.003670 0.006560 -0.068719
82 N 6 X 1.141434 -1.257913 -0.384380 -1.796217
83 N 6 Y 0.000000 -0.000000 -0.000000 0.000000
84 N 6 Z -3.692943 -0.814953 0.301717 -1.473056
85 N 6 XX 0.175402 -0.063818 -0.092430 -0.046111
86 N 6 YY 0.179355 0.107320 0.087468 0.283240
87 N 6 ZZ -0.354757 -0.043502 0.004962 -0.237129
88 N 6 XY 0.000000 0.000000 -0.000000 -0.000000
89 N 6 XZ -0.151634 0.100593 0.057757 0.012039
90 N 6 YZ 0.000000 -0.000000 0.000000 0.000000
91 H 7 S -0.000000 -0.565828 -0.698965 0.281305
92 H 7 S -0.000000 -2.752291 -2.021961 0.409990
93 H 7 X 0.403452 -0.000000 -0.000000 0.000000
94 H 7 Y 0.000000 0.000000 0.000000 -0.000000
95 H 7 Z 0.000000 0.490153 0.934672 -0.749965
96 H 8 S 0.000000 0.565828 -0.698965 -0.281305
97 H 8 S 0.000000 2.752291 -2.021961 -0.409990
98 H 8 X -0.403452 0.000000 0.000000 -0.000000
99 H 8 Y -0.000000 -0.000000 -0.000000 0.000000
100 H 8 Z 0.000000 0.490153 -0.934672 -0.749965
... END OF RIGHT EOM NATURAL ORBITALS ...
..... DONE WITH EOM-CCSD .....
STEP CPU TIME = 28.00 TOTAL CPU TIME = 78.3 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 79.1 SECONDS, CPU UTILIZATION IS 98.99%
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
------------------ -------------------
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
------------------ -------------------
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
BEGINNING TRIPLES CORRECTION FOR STATE 0
MEMORY REQUIRED FOR XINTQUA= 14706142
MEMORY REQUIRED FOR XINTRIPL= 14460862
MEMORY REQUIRED FOR XINTRIH= 9363637
MEMORY REQUIRED FOR DEN12CR= 2400240 MTRIP= 1
MEMORY REQUIRED FOR XT3WT2NNN= 25617552 MTRIP= 1
LAMBDA CORRECTION FOR ROOT NO. 0
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
GROUND STATE CCSD TOTAL ENERGY= -295.5248440201
MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS
[SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005);
P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT.
418, 463 (2005)]
GROUND STATE CR-CC(2,3),A CORRECTION -0.036730, TOTAL E= -295.5615743352
GROUND STATE CR-CC(2,3),B CORRECTION -0.034456, TOTAL E= -295.5592999090
GROUND STATE CR-CC(2,3),C CORRECTION -0.042253, TOTAL E= -295.5670969035
GROUND STATE CR-CC(2,3),D CORRECTION -0.042203, TOTAL E= -295.5670472404
CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY.
CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L)
ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS
[SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)]
GROUND STATE CR-CCSD(T)IA CORRECTION -0.025047, TOTAL E= -295.5498910051
GROUND STATE CR-CCSD(T)IB CORRECTION -0.023417, TOTAL E= -295.5482613111
GROUND STATE CR-CCSD(T)IC CORRECTION -0.029002, TOTAL E= -295.5538456981
GROUND STATE CR-CCSD(T)ID CORRECTION -0.028966, TOTAL E= -295.5538102275
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.026444, TOTAL E= -295.5512884622
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.024811, TOTAL E= -295.5496554569
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.030407, TOTAL E= -295.5552511804
GROUND STATE CR-CCSD(T)IID CORRECTION -0.030372, TOTAL E= -295.5552156373
SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS
THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D
CCSD ENERGY: -295.5248440201 CORR.E= -0.9091009252
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -295.5615743352 CORR.E= -0.9458312403
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -295.5670472404 CORR.E= -0.9513041455
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 88.3
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
STEP CPU TIME = 88.28 TOTAL CPU TIME = 166.6 ( 2.8 MIN)
TOTAL WALL CLOCK TIME= 167.4 SECONDS, CPU UTILIZATION IS 99.47%
--------------------------------------
CCSD PROPERTIES...FOR THE GROUND STATE
USING THE EXPECTATION VALUE DENSITY
--------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00357 1.87230
2 C 1 S 0.70572 0.50645
3 C 1 S 0.32880 0.27229
4 C 1 X 0.71526 0.63700
5 C 1 Y 0.54734 0.49636
6 C 1 Z 0.75129 0.66595
7 C 1 X 0.10890 0.28195
8 C 1 Y 0.35665 0.38669
9 C 1 Z 0.17433 0.32542
10 C 1 XX 0.04003 0.22471
11 C 1 YY 0.02836 0.08983
12 C 1 ZZ 0.02192 0.20746
13 C 1 XY 0.04039 0.04526
14 C 1 XZ 0.01213 0.08793
15 C 1 YZ 0.00000 0.01635
16 C 2 S 2.00357 1.87230
17 C 2 S 0.70572 0.50645
18 C 2 S 0.32880 0.27229
19 C 2 X 0.71526 0.63700
20 C 2 Y 0.54734 0.49636
21 C 2 Z 0.75129 0.66595
22 C 2 X 0.10890 0.28195
23 C 2 Y 0.35665 0.38669
24 C 2 Z 0.17433 0.32542
25 C 2 XX 0.04003 0.22471
26 C 2 YY 0.02836 0.08983
27 C 2 ZZ 0.02192 0.20746
28 C 2 XY 0.04039 0.04526
29 C 2 XZ 0.01213 0.08793
30 C 2 YZ 0.00000 0.01635
31 N 3 S 2.00329 1.89856
32 N 3 S 0.81726 0.59660
33 N 3 S 0.76140 0.40536
34 N 3 X 0.91163 0.85004
35 N 3 Y 0.58966 0.53886
36 N 3 Z 0.74825 0.68379
37 N 3 X 0.50799 0.54571
38 N 3 Y 0.42631 0.45841
39 N 3 Z 0.27360 0.39292
40 N 3 XX 0.02319 0.18191
41 N 3 YY 0.01221 0.15860
42 N 3 ZZ 0.01152 0.19930
43 N 3 XY 0.01927 0.01407
44 N 3 XZ 0.01272 0.04120
45 N 3 YZ 0.00000 0.02007
46 N 4 S 2.00329 1.89856
47 N 4 S 0.81726 0.59660
48 N 4 S 0.76140 0.40536
49 N 4 X 0.91163 0.85004
50 N 4 Y 0.58966 0.53886
51 N 4 Z 0.74825 0.68379
52 N 4 X 0.50799 0.54571
53 N 4 Y 0.42631 0.45841
54 N 4 Z 0.27360 0.39292
55 N 4 XX 0.02319 0.18191
56 N 4 YY 0.01221 0.15860
57 N 4 ZZ 0.01152 0.19930
58 N 4 XY 0.01927 0.01407
59 N 4 XZ 0.01272 0.04120
60 N 4 YZ 0.00000 0.02007
61 N 5 S 2.00329 1.89856
62 N 5 S 0.81726 0.59660
63 N 5 S 0.76140 0.40536
64 N 5 X 0.91163 0.85004
65 N 5 Y 0.58966 0.53886
66 N 5 Z 0.74825 0.68379
67 N 5 X 0.50799 0.54571
68 N 5 Y 0.42631 0.45841
69 N 5 Z 0.27360 0.39292
70 N 5 XX 0.02319 0.18191
71 N 5 YY 0.01221 0.15860
72 N 5 ZZ 0.01152 0.19930
73 N 5 XY 0.01927 0.01407
74 N 5 XZ 0.01272 0.04120
75 N 5 YZ 0.00000 0.02007
76 N 6 S 2.00329 1.89856
77 N 6 S 0.81726 0.59660
78 N 6 S 0.76140 0.40536
79 N 6 X 0.91163 0.85004
80 N 6 Y 0.58966 0.53886
81 N 6 Z 0.74825 0.68379
82 N 6 X 0.50799 0.54571
83 N 6 Y 0.42631 0.45841
84 N 6 Z 0.27360 0.39292
85 N 6 XX 0.02319 0.18191
86 N 6 YY 0.01221 0.15860
87 N 6 ZZ 0.01152 0.19930
88 N 6 XY 0.01927 0.01407
89 N 6 XZ 0.01272 0.04120
90 N 6 YZ 0.00000 0.02007
91 H 7 S 0.75144 0.59989
92 H 7 S 0.14440 0.23457
93 H 7 X 0.00419 0.01223
94 H 7 Y 0.00651 0.01747
95 H 7 Z 0.02221 0.04911
96 H 8 S 0.75144 0.59989
97 H 8 S 0.14440 0.23457
98 H 8 X 0.00419 0.01223
99 H 8 Y 0.00651 0.01747
100 H 8 Z 0.02221 0.04911
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.6628623
2 -0.0245659 4.6628623
3 0.4865841 -0.0808038 6.5010708
4 0.4865841 -0.0808038 -0.0497679 6.5010708
5 -0.0808038 0.4865841 0.2967491 -0.0151874 6.5010708
6 -0.0808038 0.4865841 -0.0151874 0.2967491 -0.0497679
7 0.3856363 -0.0008062 -0.0242396 -0.0242396 0.0038742
8 -0.0008062 0.3856363 0.0038742 0.0038742 -0.0242396
6 7 8
6 6.5010708
7 0.0038742 0.5846347
8 -0.0242396 0.0000197 0.5846347
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.834687 0.165313 6.115922 -0.115922
2 C 5.834687 0.165313 6.115922 -0.115922
3 N 7.118280 -0.118280 6.985403 0.014597
4 N 7.118280 -0.118280 6.985403 0.014597
5 N 7.118280 -0.118280 6.985403 0.014597
6 N 7.118280 -0.118280 6.985403 0.014597
7 H 0.928754 0.071246 0.913273 0.086727
8 H 0.928754 0.071246 0.913273 0.086727
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.04 2.65 0.14 0.00 0.00 0.00 0.00 5.83
2 C 3.04 2.65 0.14 0.00 0.00 0.00 0.00 5.83
3 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12
4 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12
5 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12
6 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12
7 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93
8 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.521 0.071 1 3 1.336 1.412 1 4 1.336 1.412
1 7 1.078 0.926 2 5 1.336 1.412 2 6 1.336 1.412
2 8 1.078 0.926 3 5 1.323 1.256 3 6 2.730 0.079
4 5 2.730 0.079 4 6 1.323 1.256
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 4.192 3.831 0.361
2 C 4.192 3.831 0.361
3 N 3.183 2.764 0.420
4 N 3.183 2.764 0.420
5 N 3.183 2.764 0.420
6 N 3.183 2.764 0.420
7 H 1.007 0.946 0.062
8 H 1.007 0.946 0.062
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 166.6 ( 2.8 MIN)
TOTAL WALL CLOCK TIME= 167.5 SECONDS, CPU UTILIZATION IS 99.47%
28817346 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:42:22 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 158.329 + 8.263 = 166.592
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-8.local were:
-rw-rw-r-- 1 scemama scemama 534306 Jul 26 16:42 /state/partition1/1174841/tetrazine.dat
-rw-rw-r-- 1 scemama scemama 912 Jul 26 16:39 /state/partition1/1174841/tetrazine.F05
-rw-rw-r-- 1 scemama scemama 75426704 Jul 26 16:39 /state/partition1/1174841/tetrazine.F08
-rw-rw-r-- 1 scemama scemama 12092408 Jul 26 16:39 /state/partition1/1174841/tetrazine.F09
-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:42 /state/partition1/1174841/tetrazine.F10
-rw-rw-r-- 1 scemama scemama 2849792 Jul 26 16:40 /state/partition1/1174841/tetrazine.F70
-rw-rw-r-- 1 scemama scemama 96009600 Jul 26 16:40 /state/partition1/1174841/tetrazine.F71
-rw-rw-r-- 1 scemama scemama 697118464 Jul 26 16:39 /state/partition1/1174841/tetrazine.F72
-rw-rw-r-- 1 scemama scemama 61320 Jul 26 16:40 /state/partition1/1174841/tetrazine.F73
-rw-rw-r-- 1 scemama scemama 134290800 Jul 26 16:40 /state/partition1/1174841/tetrazine.F74
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174841/tetrazine.F75
-rw-rw-r-- 1 scemama scemama 9855000 Jul 26 16:41 /state/partition1/1174841/tetrazine.F76
-rw-rw-r-- 1 scemama scemama 233410200 Jul 26 16:41 /state/partition1/1174841/tetrazine.F77
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F80
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F81
-rw-rw-r-- 1 scemama scemama 9592200 Jul 26 16:40 /state/partition1/1174841/tetrazine.F82
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F83
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F84
-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:40 /state/partition1/1174841/tetrazine.F85
-rw-rw-r-- 1 scemama scemama 227185928 Jul 26 16:40 /state/partition1/1174841/tetrazine.F86
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F87
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F88
-rw-rw-r-- 1 scemama scemama 9600960 Jul 26 16:40 /state/partition1/1174841/tetrazine.F89
-rw-rw-r-- 1 scemama scemama 682112 Jul 26 16:40 /state/partition1/1174841/tetrazine.F90
-rw-rw-r-- 1 scemama scemama 2557920 Jul 26 16:40 /state/partition1/1174841/tetrazine.F91
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F92
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F93
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F94
-rw-rw-r-- 1 scemama scemama 43800 Jul 26 16:40 /state/partition1/1174841/tetrazine.F95
-rw-rw-r-- 1 scemama scemama 47961000 Jul 26 16:40 /state/partition1/1174841/tetrazine.F96
-rw-rw-r-- 1 scemama scemama 19201920 Jul 26 16:40 /state/partition1/1174841/tetrazine.F97
-rw-rw-r-- 1 scemama scemama 43800 Jul 26 16:40 /state/partition1/1174841/tetrazine.F98
-rw-rw-r-- 1 scemama scemama 47961000 Jul 26 16:40 /state/partition1/1174841/tetrazine.F99
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