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Ec/output/CRCC/pyrrole.out

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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 16:21:30 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/partition1/1174828
GAMESS supplementary output files will be written to /state/partition1/1174828
Copying input file pyrrole.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 pyrrole
******************************************************
* 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 16:21:31 2021
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL
INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
INPUT CARD> MAXIT=100
INPUT CARD> ISPHER=1
INPUT CARD> MULT=1
INPUT CARD> ICHARG=0
INPUT CARD> MPLEVL=0
INPUT CARD> MAXIT=200
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SYSTEM
INPUT CARD> MEMORY=40000000
INPUT CARD> PARALL=.FALSE.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUESS
INPUT CARD> GUESS=HUCKEL
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SCF
INPUT CARD> SOSCF=.T.
INPUT CARD> DIIS=.F.
INPUT CARD> NOCONV=.F.
INPUT CARD> SHIFT=.T.
INPUT CARD> DAMP=.T.
INPUT CARD> RSTRCT=.F.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $BASIS
INPUT CARD> GBASIS=CCD
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>title
INPUT CARD>C1 0
INPUT CARD>C 6.0 0.00000000 1.12145687 0.33167012
INPUT CARD>C 6.0 0.00000000 -1.12145687 0.33167012
INPUT CARD>C 6.0 0.00000000 0.71210775 -0.98166028
INPUT CARD>C 6.0 0.00000000 -0.71210775 -0.98166028
INPUT CARD>N 7.0 0.00000000 0.00000000 1.11621673
INPUT CARD>H 1.0 0.00000000 0.00000000 2.11807071
INPUT CARD>H 1.0 0.00000000 2.10426476 0.76640842
INPUT CARD>H 1.0 0.00000000 -2.10426476 0.76640842
INPUT CARD>H 1.0 0.00000000 1.35853844 -1.84067536
INPUT CARD>H 1.0 0.00000000 -1.35853844 -1.84067536
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 2.1192461913 0.6267656451
C 6.0 0.0000000000 -2.1192461913 0.6267656451
C 6.0 0.0000000000 1.3456885212 -1.8550689422
C 6.0 0.0000000000 -1.3456885212 -1.8550689422
N 7.0 0.0000000000 0.0000000000 2.1093437626
H 1.0 0.0000000000 0.0000000000 4.0025732645
H 1.0 0.0000000000 3.9764838020 1.4483019085
H 1.0 0.0000000000 -3.9764838020 1.4483019085
H 1.0 0.0000000000 2.5672653954 -3.4783720628
H 1.0 0.0000000000 -2.5672653954 -3.4783720628
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 N
1 C 0.0000000 2.2429137 * 1.3756466 * 2.2553926 * 1.3686413 *
2 C 2.2429137 * 0.0000000 2.2553926 * 1.3756466 * 1.3686413 *
3 C 1.3756466 * 2.2553926 * 0.0000000 1.4242155 * 2.2154425 *
4 C 2.2553926 * 1.3756466 * 1.4242155 * 0.0000000 2.2154425 *
5 N 1.3686413 * 1.3686413 * 2.2154425 * 2.2154425 * 0.0000000
6 H 2.1092398 * 2.1092398 * 3.1804763 3.1804763 1.0018540 *
7 H 1.0746668 * 3.2548852 2.2346913 * 3.3147697 2.1331423 *
8 H 3.2548852 1.0746668 * 3.3147697 2.2346913 * 2.1331423 *
9 H 2.1852443 * 3.2968867 1.0750719 * 2.2417588 * 3.2540494
10 H 3.2968867 2.1852443 * 2.2417588 * 1.0750719 * 3.2540494
6 H 7 H 8 H 9 H 10 H
1 C 2.1092398 * 1.0746668 * 3.2548852 2.1852443 * 3.2968867
2 C 2.1092398 * 3.2548852 1.0746668 * 3.2968867 2.1852443 *
3 C 3.1804763 2.2346913 * 3.3147697 1.0750719 * 2.2417588 *
4 C 3.1804763 3.3147697 2.2346913 * 2.2417588 * 1.0750719 *
5 N 1.0018540 * 2.1331423 * 2.1331423 * 3.2540494 3.2540494
6 H 0.0000000 2.5009840 * 2.5009840 * 4.1853670 4.1853670
7 H 2.5009840 * 0.0000000 4.2085295 2.7116404 * 4.3345002
8 H 2.5009840 * 4.2085295 0.0000000 4.3345002 2.7116404 *
9 H 4.1853670 2.7116404 * 4.3345002 0.0000000 2.7170769 *
10 H 4.1853670 4.3345002 2.7116404 * 2.7170769 * 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
H
31 S 111 13.0100000 0.033498726390
31 S 112 1.9620000 0.234800801174
31 S 113 0.4446000 0.813682957883
32 S 114 0.1220000 1.000000000000
33 P 115 0.7270000 1.000000000000
H
34 S 116 13.0100000 0.033498726390
34 S 117 1.9620000 0.234800801174
34 S 118 0.4446000 0.813682957883
35 S 119 0.1220000 1.000000000000
36 P 120 0.7270000 1.000000000000
H
37 S 121 13.0100000 0.033498726390
37 S 122 1.9620000 0.234800801174
37 S 123 0.4446000 0.813682957883
38 S 124 0.1220000 1.000000000000
39 P 125 0.7270000 1.000000000000
H
40 S 126 13.0100000 0.033498726390
40 S 127 1.9620000 0.234800801174
40 S 128 0.4446000 0.813682957883
41 S 129 0.1220000 1.000000000000
42 P 130 0.7270000 1.000000000000
H
43 S 131 13.0100000 0.033498726390
43 S 132 1.9620000 0.234800801174
43 S 133 0.4446000 0.813682957883
44 S 134 0.1220000 1.000000000000
45 P 135 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 45
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 = 36
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18
NUMBER OF OCCUPIED ORBITALS (BETA ) = 18
TOTAL NUMBER OF ATOMS = 10
THE NUCLEAR REPULSION ENERGY IS 161.2755876211
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
DAMPING IN EFFECT
LEVEL SHIFTING IN EFFECT
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 100 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 95
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 95
..... 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= 0.1 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 83620 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 100
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 95
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS).
6=A 7=A 8=A 9=A 10=A 11=A 12=A
13=A 14=A 15=A 16=A 17=A 18=A 19=A
20=A 21=A 22=A 23=A 24=A 25=A 26=A
27=A 28=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33%
----------------------
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 91431 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 = 1862
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2707
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3751
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7128
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12125
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13688
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7031
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1325
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11622
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 415
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13280
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11531
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8149
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6714
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7293
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12341
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4202
II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 2
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2878
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9467
II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4706
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9245
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14256
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5511
II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6343
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =12835
II,JST,KST,LST = 34 1 1 1 NREC = 180 INTLOC =13245
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =10197
II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =14440
II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 551
II,JST,KST,LST = 38 1 1 1 NREC = 242 INTLOC = 6680
II,JST,KST,LST = 39 1 1 1 NREC = 254 INTLOC =11210
II,JST,KST,LST = 40 1 1 1 NREC = 288 INTLOC =10713
II,JST,KST,LST = 41 1 1 1 NREC = 301 INTLOC =13236
II,JST,KST,LST = 42 1 1 1 NREC = 316 INTLOC = 6300
II,JST,KST,LST = 43 1 1 1 NREC = 354 INTLOC = 2083
II,JST,KST,LST = 44 1 1 1 NREC = 369 INTLOC = 7546
II,JST,KST,LST = 45 1 1 1 NREC = 386 INTLOC = 7382
SCHWARZ INEQUALITY TEST SKIPPED 11683 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6438099
430 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.75 TOTAL CPU TIME = 1.8 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 96.22%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 161.2755876211
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 1386 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 106944 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -208.2501886170 -208.2501886170 0.203681150 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -208.7572687696 -0.5070801526 0.233234536 0.080177227 0.000000000 0.000000000
3 2 0 -208.8013174760 -0.0440487064 0.065754108 0.039249717 0.000000000 0.000000000
4 3 0 -208.8279831517 -0.0266656757 0.006362995 0.003935905 0.000000000 0.000000000
5 4 0 -208.8285331615 -0.0005500098 0.004414639 0.003193482 0.000000000 0.000000000
6 5 0 -208.8286110469 -0.0000778854 0.000488164 0.000586357 0.000000000 0.000000000
7 6 0 -208.8286141416 -0.0000030947 0.000336099 0.000143251 0.000000000 0.000000000
8 7 0 -208.8286145935 -0.0000004518 0.000171062 0.000082513 0.000000000 0.000000000
9 8 0 -208.8286146839 -0.0000000904 0.000068357 0.000026641 0.000000000 0.000000000
10 9 0 -208.8286146986 -0.0000000148 0.000019793 0.000008116 0.000000000 0.000000000
11 10 0 -208.8286147000 -0.0000000013 0.000004006 0.000001851 0.000000000 0.000000000
12 11 0 -208.8286147000 -0.0000000001 0.000001860 0.000000421 0.000000000 0.000000000
13 12 0 -208.8286147000 -0.0000000000 0.000000313 0.000000115 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= 1.1 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -208.8286147000 AFTER 13 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-15.6049 -11.2515 -11.2514 -11.2085 -11.2075
A A A A A
1 C 1 S 0.000095 0.708493 0.708364 -0.010991 0.010976
2 C 1 S 0.000076 0.003052 0.002868 -0.000327 0.000260
3 C 1 S 0.003051 -0.005289 -0.000904 0.003020 -0.002439
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.000103 -0.000363 -0.000509 -0.000058 -0.000063
6 C 1 Z 0.000122 0.000568 0.000693 0.000133 0.000011
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.002152 0.000598 -0.002632 -0.001367 0.000977
9 C 1 Z 0.000065 0.002278 -0.000605 -0.001316 0.000611
10 C 1 XX 0.000054 -0.000498 -0.000747 0.000167 -0.000290
11 C 1 YY -0.000095 0.000417 0.000811 -0.000083 0.000280
12 C 1 ZZ 0.000041 0.000081 -0.000064 -0.000083 0.000010
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 0.000247 0.000278 0.000256 -0.000240 0.000318
16 C 2 S 0.000095 -0.708493 0.708364 -0.010991 -0.010976
17 C 2 S 0.000076 -0.003052 0.002868 -0.000327 -0.000260
18 C 2 S 0.003051 0.005289 -0.000904 0.003020 0.002439
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000103 -0.000363 0.000509 0.000058 -0.000063
21 C 2 Z 0.000122 -0.000568 0.000693 0.000133 -0.000011
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.002152 0.000598 0.002632 0.001367 0.000977
24 C 2 Z 0.000065 -0.002278 -0.000605 -0.001316 -0.000611
25 C 2 XX 0.000054 0.000498 -0.000747 0.000167 0.000290
26 C 2 YY -0.000095 -0.000417 0.000811 -0.000083 -0.000280
27 C 2 ZZ 0.000041 -0.000081 -0.000064 -0.000083 -0.000010
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 -0.000247 0.000278 -0.000256 0.000240 0.000318
31 C 3 S -0.000034 0.010502 0.010555 0.708425 -0.708759
32 C 3 S -0.000053 -0.000224 -0.000046 0.003090 -0.003447
33 C 3 S -0.000766 0.001833 -0.000859 -0.005691 0.008682
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.000078 0.000014 -0.000119 0.000023 -0.000013
36 C 3 Z -0.000131 -0.000041 -0.000050 -0.000031 -0.000036
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000496 0.001347 0.000558 -0.000104 -0.002106
39 C 3 Z -0.000734 0.001769 -0.000614 -0.001269 0.001437
40 C 3 XX -0.000086 0.000261 0.000229 -0.000206 0.000713
41 C 3 YY 0.000065 -0.000064 0.000048 -0.000151 -0.000277
42 C 3 ZZ 0.000021 -0.000197 -0.000277 0.000357 -0.000436
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 -0.000070 0.000373 0.000194 -0.000213 0.000717
46 C 4 S -0.000034 -0.010502 0.010555 0.708425 0.708759
47 C 4 S -0.000053 0.000224 -0.000046 0.003090 0.003447
48 C 4 S -0.000766 -0.001833 -0.000859 -0.005691 -0.008682
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000078 0.000014 0.000119 -0.000023 -0.000013
51 C 4 Z -0.000131 0.000041 -0.000050 -0.000031 0.000036
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.000496 0.001347 -0.000558 0.000104 -0.002106
54 C 4 Z -0.000734 -0.001769 -0.000614 -0.001269 -0.001437
55 C 4 XX -0.000086 -0.000261 0.000229 -0.000206 -0.000713
56 C 4 YY 0.000065 0.000064 0.000048 -0.000151 0.000277
57 C 4 ZZ 0.000021 0.000197 -0.000277 0.000357 0.000436
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 0.000070 0.000373 -0.000194 0.000213 0.000717
61 N 5 S 1.001896 0.000000 0.000259 0.000146 0.000000
62 N 5 S 0.003435 0.000000 0.001034 0.000247 0.000000
63 N 5 S -0.008656 0.000000 -0.004935 -0.001541 0.000000
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000239 0.000000 0.000000 -0.000009
66 N 5 Z 0.000039 0.000000 -0.000224 -0.000091 0.000000
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 -0.001914 0.000000 0.000000 0.000560
69 N 5 Z 0.002379 0.000000 0.003361 0.001105 0.000000
70 N 5 XX -0.000188 0.000000 0.000668 -0.000034 0.000000
71 N 5 YY -0.000195 0.000000 -0.000208 -0.000118 0.000000
72 N 5 ZZ 0.000383 0.000000 -0.000459 0.000152 0.000000
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 0.000000 0.000328 0.000000 0.000000 0.000063
76 H 6 S -0.000582 0.000000 -0.000196 -0.000245 0.000000
77 H 6 S -0.000015 0.000000 -0.000534 -0.000183 0.000000
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000282 0.000000 0.000000 -0.000097
80 H 6 Z 0.000725 0.000000 -0.000329 0.000067 0.000000
81 H 7 S -0.000040 -0.000668 -0.000476 0.000199 -0.000243
82 H 7 S 0.000528 0.000319 0.001804 0.000591 -0.000259
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y 0.000121 0.000478 0.000548 -0.000126 0.000159
85 H 7 Z -0.000117 0.000006 0.000174 -0.000010 0.000057
86 H 8 S -0.000040 0.000668 -0.000476 0.000199 0.000243
87 H 8 S 0.000528 -0.000319 0.001804 0.000591 0.000259
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y -0.000121 0.000478 -0.000548 0.000126 0.000159
90 H 8 Z -0.000117 -0.000006 0.000174 -0.000010 -0.000057
91 H 9 S -0.000156 0.000226 0.000130 -0.000450 0.000814
92 H 9 S -0.000264 0.000165 -0.000122 0.000707 -0.000241
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y 0.000018 -0.000167 -0.000118 0.000285 -0.000341
95 H 9 Z -0.000017 0.000113 0.000156 -0.000233 0.000551
96 H 10 S -0.000156 -0.000226 0.000130 -0.000450 -0.000814
97 H 10 S -0.000264 -0.000165 -0.000122 0.000707 0.000241
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y -0.000018 -0.000167 0.000118 -0.000285 -0.000341
100 H 10 Z -0.000017 -0.000113 0.000156 -0.000233 -0.000551
6 7 8 9 10
-1.2892 -1.0376 -0.9742 -0.7889 -0.7637
A A A A A
1 C 1 S -0.013215 -0.001407 -0.016818 0.004014 -0.002693
2 C 1 S 0.164636 0.076065 0.262347 -0.150869 0.062287
3 C 1 S 0.041904 0.038770 0.178446 -0.121018 0.047260
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.097630 0.000715 -0.019313 0.019626 -0.021768
6 C 1 Z 0.028633 -0.134099 -0.016583 -0.003478 0.220534
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.013397 0.012898 -0.024673 0.013917 -0.010683
9 C 1 Z 0.018122 -0.037127 -0.029246 0.012306 0.047334
10 C 1 XX -0.012071 -0.002510 -0.010590 0.005328 -0.003688
11 C 1 YY 0.009286 -0.003642 -0.002551 -0.017591 0.010723
12 C 1 ZZ 0.002785 0.006152 0.013141 0.012264 -0.007035
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 -0.015834 0.023007 -0.003696 -0.002372 -0.015597
16 C 2 S -0.013215 -0.001407 0.016818 0.004014 0.002693
17 C 2 S 0.164636 0.076065 -0.262347 -0.150869 -0.062287
18 C 2 S 0.041904 0.038770 -0.178446 -0.121018 -0.047260
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.097630 -0.000715 -0.019313 -0.019626 -0.021768
21 C 2 Z 0.028633 -0.134099 0.016583 -0.003478 -0.220534
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.013397 -0.012898 -0.024673 -0.013917 -0.010683
24 C 2 Z 0.018122 -0.037127 0.029246 0.012306 -0.047334
25 C 2 XX -0.012071 -0.002510 0.010590 0.005328 0.003688
26 C 2 YY 0.009286 -0.003642 0.002551 -0.017591 -0.010723
27 C 2 ZZ 0.002785 0.006152 -0.013141 0.012264 0.007035
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 0.015834 -0.023007 -0.003696 0.002372 -0.015597
31 C 3 S -0.005969 -0.019524 -0.010587 -0.009088 0.011813
32 C 3 S 0.087654 0.244426 0.133968 0.131590 -0.189849
33 C 3 S 0.062493 0.150291 0.078145 0.126504 -0.177425
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.020680 -0.065234 0.073551 -0.073964 -0.120088
36 C 3 Z 0.050480 0.041198 0.076745 -0.150419 0.011798
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.002053 -0.028122 0.010050 -0.029707 -0.027131
39 C 3 Z 0.016198 0.017239 0.022515 -0.030765 -0.019831
40 C 3 XX -0.005506 -0.012515 -0.004105 -0.002780 0.002359
41 C 3 YY -0.000563 0.013875 -0.012400 0.014059 0.005943
42 C 3 ZZ 0.006069 -0.001361 0.016504 -0.011280 -0.008302
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 0.000524 0.002266 0.008546 -0.001873 -0.000951
46 C 4 S -0.005969 -0.019524 0.010587 -0.009088 -0.011813
47 C 4 S 0.087654 0.244426 -0.133968 0.131590 0.189849
48 C 4 S 0.062493 0.150291 -0.078145 0.126504 0.177425
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.020680 0.065234 0.073551 0.073964 -0.120088
51 C 4 Z 0.050480 0.041198 -0.076745 -0.150419 -0.011798
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.002053 0.028122 0.010050 0.029707 -0.027131
54 C 4 Z 0.016198 0.017239 -0.022515 -0.030765 0.019831
55 C 4 XX -0.005506 -0.012515 0.004105 -0.002780 -0.002359
56 C 4 YY -0.000563 0.013875 0.012400 0.014059 -0.005943
57 C 4 ZZ 0.006069 -0.001361 -0.016504 -0.011280 0.008302
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 -0.000524 -0.002266 0.008546 0.001873 -0.000951
61 N 5 S -0.016028 0.005847 0.000000 -0.003153 0.000000
62 N 5 S 0.345312 -0.201266 0.000000 0.079327 0.000000
63 N 5 S 0.312125 -0.170743 0.000000 0.083203 0.000000
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000000 0.207061 0.000000 0.262419
66 N 5 Z -0.060953 -0.098172 0.000000 0.305627 0.000000
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 0.000000 0.101471 0.000000 0.144035
69 N 5 Z -0.064099 -0.014378 0.000000 0.109799 0.000000
70 N 5 XX -0.012275 0.000624 0.000000 0.002951 0.000000
71 N 5 YY 0.008154 -0.002372 0.000000 -0.010443 0.000000
72 N 5 ZZ 0.004121 0.001748 0.000000 0.007492 0.000000
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 0.000000 0.000000 -0.019034 0.000000 -0.008938
76 H 6 S 0.120027 -0.161484 0.000000 0.284630 0.000000
77 H 6 S 0.009307 -0.012502 0.000000 0.059446 0.000000
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000000 0.004073 0.000000 0.005844
80 H 6 Z -0.022037 0.025333 0.000000 -0.032506 0.000000
81 H 7 S 0.032900 0.005746 0.125528 -0.079506 0.087733
82 H 7 S -0.011133 -0.003467 0.026064 -0.020827 0.026564
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y -0.008052 0.001066 -0.015256 0.007598 -0.009372
85 H 7 Z -0.001301 -0.002081 -0.006859 0.000323 0.000700
86 H 8 S 0.032900 0.005746 -0.125528 -0.079506 -0.087733
87 H 8 S -0.011133 -0.003467 -0.026064 -0.020827 -0.026564
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y 0.008052 -0.001066 -0.015256 -0.007598 -0.009372
90 H 8 Z -0.001301 -0.002081 0.006859 0.000323 -0.000700
91 H 9 S 0.012227 0.083005 0.060477 0.131838 -0.176837
92 H 9 S 0.000073 0.010808 0.009600 0.031618 -0.045765
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y -0.001268 -0.008599 -0.002534 -0.010556 0.010092
95 H 9 Z 0.002244 0.009137 0.008797 0.009430 -0.016081
96 H 10 S 0.012227 0.083005 -0.060477 0.131838 0.176837
97 H 10 S 0.000073 0.010808 -0.009600 0.031618 0.045765
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y 0.001268 0.008599 -0.002534 0.010556 0.010092
100 H 10 Z 0.002244 0.009137 -0.008797 0.009430 0.016081
11 12 13 14 15
-0.7323 -0.5872 -0.5785 -0.5628 -0.5425
A A A A A
1 C 1 S -0.007950 0.000672 0.005404 0.000000 -0.000422
2 C 1 S 0.120400 0.011935 -0.010609 0.000000 -0.078110
3 C 1 S 0.131023 -0.017421 -0.035856 0.000000 -0.131231
4 C 1 X 0.000000 0.000000 0.000000 0.222201 0.000000
5 C 1 Y 0.239457 0.027220 -0.312421 0.000000 0.066350
6 C 1 Z 0.012273 -0.205304 0.015250 0.000000 0.233698
7 C 1 X 0.000000 0.000000 0.000000 0.115877 0.000000
8 C 1 Y 0.056037 0.015198 -0.103926 0.000000 0.048041
9 C 1 Z 0.008199 -0.054822 0.002235 0.000000 0.102208
10 C 1 XX 0.003232 0.002238 -0.004126 0.000000 -0.001828
11 C 1 YY -0.014372 -0.017663 -0.009559 0.000000 0.004182
12 C 1 ZZ 0.011140 0.015424 0.013685 0.000000 -0.002354
13 C 1 XY 0.000000 0.000000 0.000000 -0.024568 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.004030 0.000000
15 C 1 YZ 0.008230 0.021004 -0.029697 0.000000 -0.016833
16 C 2 S -0.007950 0.000672 -0.005404 0.000000 0.000422
17 C 2 S 0.120400 0.011935 0.010609 0.000000 0.078110
18 C 2 S 0.131023 -0.017421 0.035856 0.000000 0.131231
19 C 2 X 0.000000 0.000000 0.000000 0.222201 0.000000
20 C 2 Y -0.239457 -0.027220 -0.312421 0.000000 0.066350
21 C 2 Z 0.012273 -0.205304 -0.015250 0.000000 -0.233698
22 C 2 X 0.000000 0.000000 0.000000 0.115877 0.000000
23 C 2 Y -0.056037 -0.015198 -0.103926 0.000000 0.048041
24 C 2 Z 0.008199 -0.054822 -0.002235 0.000000 -0.102208
25 C 2 XX 0.003232 0.002238 0.004126 0.000000 0.001828
26 C 2 YY -0.014372 -0.017663 0.009559 0.000000 -0.004182
27 C 2 ZZ 0.011140 0.015424 -0.013685 0.000000 0.002354
28 C 2 XY 0.000000 0.000000 0.000000 0.024568 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.004030 0.000000
30 C 2 YZ -0.008230 -0.021004 -0.029697 0.000000 -0.016833
31 C 3 S -0.002458 0.001624 -0.001474 0.000000 -0.004868
32 C 3 S -0.006541 0.022218 0.056252 0.000000 0.007880
33 C 3 S 0.006957 0.025704 0.072587 0.000000 0.077923
34 C 3 X 0.000000 0.000000 0.000000 0.146888 0.000000
35 C 3 Y 0.134285 -0.077057 0.010502 0.000000 0.038775
36 C 3 Z -0.021066 0.262342 0.005035 0.000000 -0.294236
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16 17 18 19 20
-0.5215 -0.3405 -0.2929 0.1790 0.1933
A A A A A
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28 C 2 XY 0.000000 0.007992 0.008361 0.000000 -0.017417
29 C 2 XZ 0.000000 0.034266 -0.011486 0.000000 -0.002331
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32 C 3 S 0.024130 0.000000 0.000000 -0.019379 0.000000
33 C 3 S 0.038308 0.000000 0.000000 -0.326269 0.000000
34 C 3 X 0.000000 -0.316732 -0.213050 0.000000 -0.154015
35 C 3 Y -0.370495 0.000000 0.000000 -0.012806 0.000000
36 C 3 Z -0.065305 0.000000 0.000000 0.034979 0.000000
37 C 3 X 0.000000 -0.249205 -0.182186 0.000000 -0.324574
38 C 3 Y -0.149092 0.000000 0.000000 -0.068989 0.000000
39 C 3 Z -0.019830 0.000000 0.000000 0.098296 0.000000
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48 C 4 S 0.038308 0.000000 0.000000 -0.326269 0.000000
49 C 4 X 0.000000 -0.316732 0.213050 0.000000 -0.154015
50 C 4 Y 0.370495 0.000000 0.000000 0.012806 0.000000
51 C 4 Z -0.065305 0.000000 0.000000 0.034979 0.000000
52 C 4 X 0.000000 -0.249205 0.182186 0.000000 -0.324574
53 C 4 Y 0.149092 0.000000 0.000000 0.068989 0.000000
54 C 4 Z -0.019830 0.000000 0.000000 0.098296 0.000000
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61 N 5 S 0.000076 0.000000 0.000000 0.022201 0.000000
62 N 5 S -0.033953 0.000000 0.000000 -0.079461 0.000000
63 N 5 S -0.055256 0.000000 0.000000 -0.695500 0.000000
64 N 5 X 0.000000 0.355995 0.000000 0.000000 -0.300459
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66 N 5 Z -0.012251 0.000000 0.000000 -0.166306 0.000000
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69 N 5 Z -0.002863 0.000000 0.000000 -0.542505 0.000000
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21 22 23 24 25
0.2305 0.2308 0.2471 0.2495 0.2565
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5 C 1 Y -0.031166 0.147284 0.000000 -0.065772 -0.007315
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10 C 1 XX -0.000321 0.000054 0.000000 -0.004594 -0.019317
11 C 1 YY 0.008352 0.008825 0.000000 0.005030 0.000917
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20 C 2 Y 0.031166 0.147284 0.000000 0.065772 -0.007315
21 C 2 Z -0.048585 -0.069278 0.000000 -0.050571 -0.004162
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23 C 2 Y 0.141799 1.092973 0.000000 0.863125 -0.819828
24 C 2 Z -0.246708 -0.408201 0.000000 -0.386969 0.137995
25 C 2 XX -0.000321 -0.000054 0.000000 -0.004594 0.019317
26 C 2 YY 0.008352 -0.008825 0.000000 0.005030 -0.000917
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31 C 3 S 0.024505 -0.016238 0.000000 -0.009459 0.000977
32 C 3 S -0.023299 -0.026212 0.000000 0.050559 0.134482
33 C 3 S -0.956069 0.798119 0.000000 0.483787 -0.107208
34 C 3 X 0.000000 0.000000 0.319925 0.000000 0.000000
35 C 3 Y -0.090137 0.024210 0.000000 0.057719 0.049424
36 C 3 Z 0.110239 -0.060070 0.000000 -0.058721 -0.092830
37 C 3 X 0.000000 0.000000 0.819520 0.000000 0.000000
38 C 3 Y -0.377084 -0.256028 0.000000 0.507450 1.066757
39 C 3 Z 0.405645 -0.074088 0.000000 -0.543729 -1.463334
40 C 3 XX 0.003125 -0.008642 0.000000 -0.002622 0.014562
41 C 3 YY 0.001417 0.008858 0.000000 0.006627 -0.014852
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46 C 4 S 0.024505 0.016238 0.000000 -0.009459 -0.000977
47 C 4 S -0.023299 0.026212 0.000000 0.050559 -0.134482
48 C 4 S -0.956069 -0.798119 0.000000 0.483787 0.107208
49 C 4 X 0.000000 0.000000 -0.319925 0.000000 0.000000
50 C 4 Y 0.090137 0.024210 0.000000 -0.057719 0.049424
51 C 4 Z 0.110239 0.060070 0.000000 -0.058721 0.092830
52 C 4 X 0.000000 0.000000 -0.819520 0.000000 0.000000
53 C 4 Y 0.377084 -0.256028 0.000000 -0.507450 1.066757
54 C 4 Z 0.405645 0.074088 0.000000 -0.543729 1.463334
55 C 4 XX 0.003125 0.008642 0.000000 -0.002622 -0.014562
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60 C 4 YZ -0.005863 -0.007401 0.000000 0.008297 -0.011595
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 -0.027877 0.000000 0.000000 0.004734
66 N 5 Z 0.107894 0.000000 0.000000 -0.002726 0.000000
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68 N 5 Y 0.000000 -0.030039 0.000000 0.000000 -0.286979
69 N 5 Z 0.484205 0.000000 0.000000 0.327514 0.000000
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82 H 7 S 0.634872 -1.820300 0.000000 1.488846 0.607268
83 H 7 X 0.000000 0.000000 -0.015417 0.000000 0.000000
84 H 7 Y -0.002398 0.021207 0.000000 -0.010657 0.004890
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86 H 8 S 0.021849 -0.008441 0.000000 0.021364 -0.026117
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93 H 9 X 0.000000 0.000000 0.021639 0.000000 0.000000
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95 H 9 Z 0.015893 -0.007204 0.000000 -0.009024 -0.013432
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26 27 28 29 30
0.3990 0.4002 0.4573 0.4771 0.5731
A A A A A
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.082459 -0.111733 -0.034410 -0.128061 -0.114765
6 C 1 Z -0.154869 0.004549 -0.119972 0.073070 -0.128664
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.682211 -0.332642 -1.861528 -0.655248 0.053330
9 C 1 Z -1.436756 0.743022 -0.977098 -2.823592 -0.018885
10 C 1 XX -0.004791 -0.004019 -0.022197 -0.017205 -0.079700
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12 C 1 ZZ -0.009405 -0.008533 0.021691 0.012988 -0.021526
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18 C 2 S 0.380351 -0.636542 2.876346 -2.594518 0.057139
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y -0.682211 -0.332642 1.861528 -0.655248 -0.053330
24 C 2 Z -1.436756 -0.743022 -0.977098 2.823592 -0.018885
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26 C 2 YY 0.014197 -0.012552 0.000506 -0.004217 0.101226
27 C 2 ZZ -0.009405 0.008533 0.021691 -0.012988 -0.021526
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30 C 2 YZ -0.007037 0.020394 0.034334 0.051026 -0.109489
31 C 3 S 0.026048 -0.045455 0.018665 0.065174 0.076502
32 C 3 S -0.011326 0.021062 -0.065482 0.049479 0.128715
33 C 3 S -1.211911 2.078733 -1.948747 -2.860748 -0.270320
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.050919 -0.158842 0.113287 -0.115137 0.077155
36 C 3 Z -0.122988 0.023797 -0.024960 -0.128695 0.126571
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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0.8784 0.8893 0.9786 0.9804 1.0048
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1.0636 1.0773 1.0898 1.1315 1.1463
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1.2421 1.2509 1.2791 1.2993 1.3350
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1.3575 1.3741 1.4672 1.5540 1.5701
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61 62 63 64 65
1.7000 1.7639 1.7688 1.7692 1.7983
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1.8628 1.9002 1.9724 1.9937 2.0117
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33 C 3 S 0.065203 0.000000 0.432069 0.000000 -1.328408
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36 C 3 Z -0.134667 0.000000 -0.180642 0.000000 0.158923
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39 C 3 Z 0.872312 0.000000 0.908585 0.000000 1.494350
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51 C 4 Z -0.134667 0.000000 0.180642 0.000000 -0.158923
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71 72 73 74 75
2.0257 2.0576 2.0806 2.1041 2.1122
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33 C 3 S 2.562402 0.000000 0.457415 -1.220733 0.000000
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76 77 78 79 80
2.1564 2.1976 2.2269 2.3026 2.3296
A A A A A
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2 C 1 S 0.000000 0.748113 -0.080676 -0.615618 -0.315510
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5 C 1 Y 0.000000 0.052884 0.232174 -0.035781 -0.327051
6 C 1 Z 0.000000 0.176520 0.397222 -0.281626 -0.299276
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8 C 1 Y 0.000000 0.737463 -0.090785 -0.804311 -1.745876
9 C 1 Z 0.000000 1.497851 0.734970 -0.654490 -1.109306
10 C 1 XX 0.000000 0.607642 0.460188 -0.317035 -0.414328
11 C 1 YY 0.000000 -0.344731 -0.142973 -0.167151 0.132857
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21 C 2 Z 0.000000 -0.176520 0.397222 -0.281626 0.299276
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23 C 2 Y 0.000000 0.737463 0.090785 0.804311 -1.745876
24 C 2 Z 0.000000 -1.497851 0.734970 -0.654490 1.109306
25 C 2 XX 0.000000 -0.607642 0.460188 -0.317035 0.414328
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31 C 3 S 0.000000 0.262360 -0.178722 0.141067 0.339778
32 C 3 S 0.000000 0.478479 -0.293188 0.245928 0.585696
33 C 3 S 0.000000 -1.504204 1.583259 -1.566087 -5.943133
34 C 3 X -0.027944 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.000000 0.456296 0.019728 -0.316958 0.407616
36 C 3 Z 0.000000 0.258621 0.341122 -0.323884 -0.518924
37 C 3 X -0.003357 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000000 2.519030 0.213496 0.210156 1.826964
39 C 3 Z 0.000000 0.611789 0.863820 -1.005209 -2.409861
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41 C 3 YY 0.000000 -0.600756 -0.176060 -0.353010 -0.321857
42 C 3 ZZ 0.000000 0.242781 0.688900 0.056055 -0.292469
43 C 3 XY -0.176241 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ 0.000000 0.220657 0.119086 0.032077 0.093095
46 C 4 S 0.000000 -0.262360 -0.178722 0.141067 -0.339778
47 C 4 S 0.000000 -0.478479 -0.293188 0.245928 -0.585696
48 C 4 S 0.000000 1.504204 1.583259 -1.566087 5.943133
49 C 4 X -0.027944 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000000 0.456296 -0.019728 0.316958 0.407616
51 C 4 Z 0.000000 -0.258621 0.341122 -0.323884 0.518924
52 C 4 X -0.003357 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.000000 2.519030 -0.213496 -0.210156 1.826964
54 C 4 Z 0.000000 -0.611789 0.863820 -1.005209 2.409861
55 C 4 XX 0.000000 -0.357975 -0.512841 0.296955 -0.614326
56 C 4 YY 0.000000 0.600756 -0.176060 -0.353010 0.321857
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58 C 4 XY 0.176241 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.511951 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 0.220657 -0.119086 -0.032077 0.093095
61 N 5 S 0.000000 0.000000 0.375251 0.252378 0.000000
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68 N 5 Y 0.000000 -0.568255 0.000000 0.000000 -0.955910
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92 H 9 S 0.000000 -0.393457 0.257368 -0.304268 -0.875361
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94 H 9 Y 0.000000 -0.071984 0.012995 0.330480 0.281664
95 H 9 Z 0.000000 -0.210297 0.288955 0.215022 -0.360502
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100 H 10 Z 0.000000 0.210297 0.288955 0.215022 0.360502
81 82 83 84 85
2.4895 2.5081 2.5100 2.6496 2.7130
A A A A A
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2 C 1 S -0.042618 0.000000 -0.095454 0.000000 0.114028
3 C 1 S -0.109062 0.000000 -2.711389 0.000000 4.663348
4 C 1 X 0.000000 -0.071267 0.000000 -0.078926 0.000000
5 C 1 Y 0.611174 0.000000 0.221989 0.000000 0.270632
6 C 1 Z -0.120801 0.000000 -0.236761 0.000000 -0.197220
7 C 1 X 0.000000 -0.040841 0.000000 -0.064584 0.000000
8 C 1 Y 0.574993 0.000000 1.407712 0.000000 -1.787913
9 C 1 Z -0.344887 0.000000 -0.959734 0.000000 -1.042960
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11 C 1 YY -0.353178 0.000000 0.305472 0.000000 0.290437
12 C 1 ZZ 0.410129 0.000000 -0.756767 0.000000 0.218983
13 C 1 XY 0.000000 0.386361 0.000000 0.435577 0.000000
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20 C 2 Y -0.611174 0.000000 0.221989 0.000000 0.270632
21 C 2 Z -0.120801 0.000000 0.236761 0.000000 0.197220
22 C 2 X 0.000000 0.040841 0.000000 0.064584 0.000000
23 C 2 Y -0.574993 0.000000 1.407712 0.000000 -1.787913
24 C 2 Z -0.344887 0.000000 0.959734 0.000000 1.042960
25 C 2 XX -0.056951 0.000000 -0.451295 0.000000 0.509420
26 C 2 YY -0.353178 0.000000 -0.305472 0.000000 -0.290437
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31 C 3 S 0.015870 0.000000 0.276657 0.000000 0.249020
32 C 3 S 0.009190 0.000000 0.630507 0.000000 0.330023
33 C 3 S -0.355656 0.000000 1.148086 0.000000 -7.078274
34 C 3 X 0.000000 0.137287 0.000000 0.015021 0.000000
35 C 3 Y -0.126220 0.000000 -0.007720 0.000000 0.048556
36 C 3 Z -0.213560 0.000000 0.281653 0.000000 0.235578
37 C 3 X 0.000000 0.088814 0.000000 0.013683 0.000000
38 C 3 Y -0.034078 0.000000 -1.024354 0.000000 2.074815
39 C 3 Z -0.266474 0.000000 0.157619 0.000000 -2.513583
40 C 3 XX 0.149912 0.000000 -0.115011 0.000000 0.738818
41 C 3 YY -0.087264 0.000000 0.368216 0.000000 -0.457712
42 C 3 ZZ -0.062648 0.000000 -0.253205 0.000000 -0.281105
43 C 3 XY 0.000000 -0.377915 0.000000 -0.476168 0.000000
44 C 3 XZ 0.000000 0.807119 0.000000 0.007999 0.000000
45 C 3 YZ -0.062851 0.000000 0.105969 0.000000 -0.456347
46 C 4 S 0.015870 0.000000 -0.276657 0.000000 -0.249020
47 C 4 S 0.009190 0.000000 -0.630507 0.000000 -0.330023
48 C 4 S -0.355656 0.000000 -1.148086 0.000000 7.078274
49 C 4 X 0.000000 -0.137287 0.000000 -0.015021 0.000000
50 C 4 Y 0.126220 0.000000 -0.007720 0.000000 0.048556
51 C 4 Z -0.213560 0.000000 -0.281653 0.000000 -0.235578
52 C 4 X 0.000000 -0.088814 0.000000 -0.013683 0.000000
53 C 4 Y 0.034078 0.000000 -1.024354 0.000000 2.074815
54 C 4 Z -0.266474 0.000000 -0.157619 0.000000 2.513583
55 C 4 XX 0.149912 0.000000 0.115011 0.000000 -0.738818
56 C 4 YY -0.087264 0.000000 -0.368216 0.000000 0.457712
57 C 4 ZZ -0.062648 0.000000 0.253205 0.000000 0.281105
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59 C 4 XZ 0.000000 -0.807119 0.000000 -0.007999 0.000000
60 C 4 YZ 0.062851 0.000000 0.105969 0.000000 -0.456347
61 N 5 S -0.416901 0.000000 0.000000 0.000000 0.000000
62 N 5 S -0.837472 0.000000 0.000000 0.000000 0.000000
63 N 5 S 1.863969 0.000000 0.000000 0.000000 0.000000
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000000 -0.196919 0.000000 -0.353490
66 N 5 Z -0.542391 0.000000 0.000000 0.000000 0.000000
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 0.000000 3.131986 0.000000 -1.072099
69 N 5 Z -1.589594 0.000000 0.000000 0.000000 0.000000
70 N 5 XX -0.464128 0.000000 0.000000 0.000000 0.000000
71 N 5 YY 0.213975 0.000000 0.000000 0.000000 0.000000
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78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000000 -0.395384 0.000000 0.295470
80 H 6 Z -0.782306 0.000000 0.000000 0.000000 0.000000
81 H 7 S -0.254301 0.000000 0.096633 0.000000 -0.315447
82 H 7 S -0.320448 0.000000 -0.021810 0.000000 0.225396
83 H 7 X 0.000000 -0.350531 0.000000 -0.089627 0.000000
84 H 7 Y 0.496907 0.000000 -0.308664 0.000000 0.347514
85 H 7 Z 0.041824 0.000000 0.417279 0.000000 0.451422
86 H 8 S -0.254301 0.000000 -0.096633 0.000000 0.315447
87 H 8 S -0.320448 0.000000 0.021810 0.000000 -0.225396
88 H 8 X 0.000000 0.350531 0.000000 0.089627 0.000000
89 H 8 Y -0.496907 0.000000 -0.308664 0.000000 0.347514
90 H 8 Z 0.041824 0.000000 -0.417279 0.000000 -0.451422
91 H 9 S -0.014113 0.000000 0.055762 0.000000 0.213074
92 H 9 S -0.103999 0.000000 0.085596 0.000000 -0.479717
93 H 9 X 0.000000 0.524705 0.000000 0.183956 0.000000
94 H 9 Y 0.089682 0.000000 -0.040843 0.000000 -0.362940
95 H 9 Z 0.013066 0.000000 -0.231632 0.000000 0.325705
96 H 10 S -0.014113 0.000000 -0.055762 0.000000 -0.213074
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98 H 10 X 0.000000 -0.524705 0.000000 -0.183956 0.000000
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86 87 88 89 90
2.7347 2.7569 2.8064 2.9539 2.9822
A A A A A
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2 C 1 S 0.259159 0.000000 0.129842 -0.741970 -0.484572
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4 C 1 X 0.000000 0.096611 0.000000 0.000000 0.000000
5 C 1 Y 0.437404 0.000000 0.035976 0.439158 -0.585644
6 C 1 Z 0.276359 0.000000 -0.426583 0.453334 -0.194062
7 C 1 X 0.000000 0.081097 0.000000 0.000000 0.000000
8 C 1 Y -0.268788 0.000000 0.461090 0.426559 -0.469056
9 C 1 Z -0.284320 0.000000 0.364402 -0.658664 -0.275915
10 C 1 XX -0.127487 0.000000 0.337568 -0.072211 0.349471
11 C 1 YY 0.514811 0.000000 -0.403054 0.324266 -0.529786
12 C 1 ZZ -0.387324 0.000000 0.065486 -0.252055 0.180316
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16 C 2 S 0.108091 0.000000 0.100691 0.362659 0.195861
17 C 2 S 0.259159 0.000000 0.129842 0.741970 0.484572
18 C 2 S 1.251905 0.000000 -1.808426 -0.169775 0.209904
19 C 2 X 0.000000 0.096611 0.000000 0.000000 0.000000
20 C 2 Y -0.437404 0.000000 -0.035976 0.439158 -0.585644
21 C 2 Z 0.276359 0.000000 -0.426583 -0.453334 0.194062
22 C 2 X 0.000000 0.081097 0.000000 0.000000 0.000000
23 C 2 Y 0.268788 0.000000 -0.461090 0.426559 -0.469056
24 C 2 Z -0.284320 0.000000 0.364402 0.658664 0.275915
25 C 2 XX -0.127487 0.000000 0.337568 0.072211 -0.349471
26 C 2 YY 0.514811 0.000000 -0.403054 -0.324266 0.529786
27 C 2 ZZ -0.387324 0.000000 0.065486 0.252055 -0.180316
28 C 2 XY 0.000000 0.556282 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 -0.103100 0.000000 0.000000 0.000000
30 C 2 YZ -0.024973 0.000000 -0.661763 -0.240826 -0.581958
31 C 3 S 0.356495 0.000000 -0.247591 -0.174550 -0.049973
32 C 3 S 0.786047 0.000000 -0.465266 -0.327209 -0.185278
33 C 3 S -0.301442 0.000000 1.560957 1.326951 -1.541060
34 C 3 X 0.000000 -0.037119 0.000000 0.000000 0.000000
35 C 3 Y 0.294704 0.000000 0.432843 0.561952 -0.233935
36 C 3 Z -0.320793 0.000000 -0.444184 0.124977 0.475817
37 C 3 X 0.000000 -0.035361 0.000000 0.000000 0.000000
38 C 3 Y 0.165090 0.000000 0.198398 -1.224625 0.240906
39 C 3 Z -0.554104 0.000000 0.359507 -0.167409 -0.143506
40 C 3 XX -0.119328 0.000000 -0.267737 -0.175409 0.342814
41 C 3 YY -0.208954 0.000000 0.613418 -0.881777 -0.352179
42 C 3 ZZ 0.328283 0.000000 -0.345680 1.057186 0.009365
43 C 3 XY 0.000000 0.058576 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 -0.213825 0.000000 0.000000 0.000000
45 C 3 YZ -0.271135 0.000000 -0.194618 0.380897 0.499518
46 C 4 S 0.356495 0.000000 -0.247591 0.174550 0.049973
47 C 4 S 0.786047 0.000000 -0.465266 0.327209 0.185278
48 C 4 S -0.301442 0.000000 1.560957 -1.326951 1.541060
49 C 4 X 0.000000 -0.037119 0.000000 0.000000 0.000000
50 C 4 Y -0.294704 0.000000 -0.432843 0.561952 -0.233935
51 C 4 Z -0.320793 0.000000 -0.444184 -0.124977 -0.475817
52 C 4 X 0.000000 -0.035361 0.000000 0.000000 0.000000
53 C 4 Y -0.165090 0.000000 -0.198398 -1.224625 0.240906
54 C 4 Z -0.554104 0.000000 0.359507 0.167409 0.143506
55 C 4 XX -0.119328 0.000000 -0.267737 0.175409 -0.342814
56 C 4 YY -0.208954 0.000000 0.613418 0.881777 0.352179
57 C 4 ZZ 0.328283 0.000000 -0.345680 -1.057186 -0.009365
58 C 4 XY 0.000000 -0.058576 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 -0.213825 0.000000 0.000000 0.000000
60 C 4 YZ 0.271135 0.000000 0.194618 0.380897 0.499518
61 N 5 S 0.120250 0.000000 0.083377 0.000000 0.000000
62 N 5 S 0.269711 0.000000 0.304525 0.000000 0.000000
63 N 5 S -0.283104 0.000000 1.954621 0.000000 0.000000
64 N 5 X 0.000000 -0.021684 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000000 0.000000 -0.241698 -0.165423
66 N 5 Z 0.358807 0.000000 -0.121469 0.000000 0.000000
67 N 5 X 0.000000 -0.125626 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 0.000000 0.000000 0.922617 -0.074559
69 N 5 Z 1.079840 0.000000 -0.460216 0.000000 0.000000
70 N 5 XX -0.134238 0.000000 -0.502538 0.000000 0.000000
71 N 5 YY 0.059066 0.000000 0.395731 0.000000 0.000000
72 N 5 ZZ 0.075172 0.000000 0.106807 0.000000 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 1.091263 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 -0.275534 -0.185256
76 H 6 S -0.686842 0.000000 -0.330230 0.000000 0.000000
77 H 6 S -0.355641 0.000000 -0.062801 0.000000 0.000000
78 H 6 X 0.000000 -0.544449 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000000 0.000000 0.009086 0.175625
80 H 6 Z 0.556225 0.000000 0.349289 0.000000 0.000000
81 H 7 S -0.600342 0.000000 0.116501 -0.195287 1.019913
82 H 7 S -0.081895 0.000000 0.042256 -0.093506 0.390304
83 H 7 X 0.000000 0.289838 0.000000 0.000000 0.000000
84 H 7 Y 0.508691 0.000000 -0.041075 0.056991 -0.808932
85 H 7 Z 0.477361 0.000000 -0.353350 0.308706 -0.312757
86 H 8 S -0.600342 0.000000 0.116501 0.195287 -1.019913
87 H 8 S -0.081895 0.000000 0.042256 0.093506 -0.390304
88 H 8 X 0.000000 0.289838 0.000000 0.000000 0.000000
89 H 8 Y -0.508691 0.000000 0.041075 0.056991 -0.808932
90 H 8 Z 0.477361 0.000000 -0.353350 -0.308706 0.312757
91 H 9 S -0.672997 0.000000 -0.456222 -0.111080 0.750780
92 H 9 S -0.360716 0.000000 -0.199874 0.064200 0.174033
93 H 9 X 0.000000 -0.106575 0.000000 0.000000 0.000000
94 H 9 Y 0.578364 0.000000 -0.062443 0.622720 -0.269454
95 H 9 Z -0.511177 0.000000 -0.594445 0.282939 0.651477
96 H 10 S -0.672997 0.000000 -0.456222 0.111080 -0.750780
97 H 10 S -0.360716 0.000000 -0.199874 -0.064200 -0.174033
98 H 10 X 0.000000 -0.106575 0.000000 0.000000 0.000000
99 H 10 Y -0.578364 0.000000 0.062443 0.622720 -0.269454
100 H 10 Z -0.511177 0.000000 -0.594445 -0.282939 -0.651477
91 92 93 94 95
3.0012 3.0716 3.1733 3.7139 3.7934
A A A A A
1 C 1 S -0.227340 -0.068532 0.104018 0.016012 -0.055344
2 C 1 S -0.586061 -0.195923 0.240236 0.133121 -0.191060
3 C 1 S -1.826284 -0.860183 -0.739790 1.639766 -1.345129
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.131512 0.354908 -0.454665 0.158041 -0.258301
6 C 1 Z -0.250785 -0.103733 0.344901 0.261305 -0.035748
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.462136 0.674568 0.088349 -0.160413 -0.020597
9 C 1 Z -0.005382 -0.248578 0.386366 -0.498292 -0.144293
10 C 1 XX 0.467554 0.149718 0.091996 -0.376431 0.378891
11 C 1 YY -0.201619 0.296227 0.382270 0.869778 -0.864816
12 C 1 ZZ -0.265935 -0.445945 -0.474266 -0.493347 0.485925
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 -0.635895 0.226738 -0.788355 0.806004 -0.751507
16 C 2 S -0.227340 -0.068532 -0.104018 -0.016012 -0.055344
17 C 2 S -0.586061 -0.195923 -0.240236 -0.133121 -0.191060
18 C 2 S -1.826284 -0.860183 0.739790 -1.639766 -1.345129
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.131512 -0.354908 -0.454665 0.158041 0.258301
21 C 2 Z -0.250785 -0.103733 -0.344901 -0.261305 -0.035748
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.462136 -0.674568 0.088349 -0.160413 0.020597
24 C 2 Z -0.005382 -0.248578 -0.386366 0.498292 -0.144293
25 C 2 XX 0.467554 0.149718 -0.091996 0.376431 0.378891
26 C 2 YY -0.201619 0.296227 -0.382270 -0.869778 -0.864816
27 C 2 ZZ -0.265935 -0.445945 0.474266 0.493347 0.485925
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 0.635895 -0.226738 -0.788355 0.806004 0.751507
31 C 3 S 0.212309 0.013602 0.127064 -0.024917 0.023270
32 C 3 S 0.482424 -0.022589 0.279561 -0.183285 0.098083
33 C 3 S 0.752705 -0.477685 0.768635 -2.825761 0.555908
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.183360 -0.148406 0.248509 -0.238676 -0.040679
36 C 3 Z 0.036134 0.591336 0.278582 0.291804 -0.112969
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.037539 -0.297485 0.002215 0.159282 -0.048582
39 C 3 Z 0.164412 0.284119 0.304591 -0.479009 0.195896
40 C 3 XX -0.199946 0.261548 -0.089694 0.570390 -0.200933
41 C 3 YY -0.210351 0.008419 -0.281178 0.104681 -0.208503
42 C 3 ZZ 0.410297 -0.269967 0.370871 -0.675071 0.409436
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 -0.241061 0.516417 -0.108149 1.650104 -0.408746
46 C 4 S 0.212309 0.013602 -0.127064 0.024917 0.023270
47 C 4 S 0.482424 -0.022589 -0.279561 0.183285 0.098083
48 C 4 S 0.752705 -0.477685 -0.768635 2.825761 0.555908
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.183360 0.148406 0.248509 -0.238676 0.040679
51 C 4 Z 0.036134 0.591336 -0.278582 -0.291804 -0.112969
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.037539 0.297485 0.002215 0.159282 0.048582
54 C 4 Z 0.164412 0.284119 -0.304591 0.479009 0.195896
55 C 4 XX -0.199946 0.261548 0.089694 -0.570390 -0.200933
56 C 4 YY -0.210351 0.008419 0.281178 -0.104681 -0.208503
57 C 4 ZZ 0.410297 -0.269967 -0.370871 0.675071 0.409436
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 0.241061 -0.516417 -0.108149 1.650104 0.408746
61 N 5 S -0.529080 -0.368899 0.000000 0.000000 -0.072848
62 N 5 S -1.082910 -0.624264 0.000000 0.000000 -0.054649
63 N 5 S 2.011987 3.507539 0.000000 0.000000 1.893045
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000000 -0.436682 0.086217 0.000000
66 N 5 Z -0.186742 0.546727 0.000000 0.000000 0.402838
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 0.000000 -0.283899 0.323840 0.000000
69 N 5 Z -1.280379 -0.303944 0.000000 0.000000 0.538941
70 N 5 XX -0.263663 -0.887008 0.000000 0.000000 -0.486716
71 N 5 YY 0.660099 0.449560 0.000000 0.000000 -0.989089
72 N 5 ZZ -0.396436 0.437448 0.000000 0.000000 1.475805
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 0.000000 0.000000 1.308935 0.314964 0.000000
76 H 6 S 0.634567 -1.001004 0.000000 0.000000 -1.552589
77 H 6 S 0.334038 -0.145556 0.000000 0.000000 -0.209171
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000000 -0.466409 -0.231247 0.000000
80 H 6 Z -0.540158 0.763843 0.000000 0.000000 0.964404
81 H 7 S 0.792153 -0.240104 0.267181 -0.980105 1.024731
82 H 7 S 0.134722 -0.088360 0.030162 -0.055550 0.234458
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y -0.769180 0.032480 -0.327138 0.560523 -0.522520
85 H 7 Z 0.031998 0.226958 0.217780 0.244948 -0.289911
86 H 8 S 0.792153 -0.240104 -0.267181 0.980105 1.024731
87 H 8 S 0.134722 -0.088360 -0.030162 0.055550 0.234458
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y 0.769180 -0.032480 -0.327138 0.560523 0.522520
90 H 8 Z 0.031998 0.226958 -0.217780 -0.244948 -0.289911
91 H 9 S -0.457524 0.772315 -0.209062 1.528179 -0.412380
92 H 9 S -0.089038 0.288666 0.035289 0.120103 0.010570
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y 0.330959 -0.406138 0.167461 -0.529007 0.264915
95 H 9 Z -0.245186 0.435329 -0.057972 0.759824 -0.132966
96 H 10 S -0.457524 0.772315 0.209062 -1.528179 -0.412380
97 H 10 S -0.089038 0.288666 -0.035289 -0.120103 0.010570
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y -0.330959 0.406138 0.167461 -0.529007 -0.264915
100 H 10 Z -0.245186 0.435329 0.057972 -0.759824 -0.132966
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.26 TOTAL CPU TIME = 3.0 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.83%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00393 1.86960
2 C 1 S 0.65859 0.47765
3 C 1 S 0.39317 0.27202
4 C 1 X 0.59041 0.54337
5 C 1 Y 0.67803 0.59937
6 C 1 Z 0.72567 0.64492
7 C 1 X 0.46333 0.48618
8 C 1 Y 0.11233 0.30751
9 C 1 Z 0.17153 0.28951
10 C 1 XX 0.02032 0.08428
11 C 1 YY 0.01214 0.19148
12 C 1 ZZ 0.01116 0.18402
13 C 1 XY 0.02210 0.02385
14 C 1 XZ 0.04209 0.05122
15 C 1 YZ 0.00000 0.08878
16 C 2 S 2.00393 1.86960
17 C 2 S 0.65859 0.47765
18 C 2 S 0.39317 0.27202
19 C 2 X 0.59041 0.54337
20 C 2 Y 0.67803 0.59937
21 C 2 Z 0.72567 0.64492
22 C 2 X 0.46333 0.48618
23 C 2 Y 0.11233 0.30751
24 C 2 Z 0.17153 0.28951
25 C 2 XX 0.02032 0.08428
26 C 2 YY 0.01214 0.19148
27 C 2 ZZ 0.01116 0.18402
28 C 2 XY 0.02210 0.02385
29 C 2 XZ 0.04209 0.05122
30 C 2 YZ 0.00000 0.08878
31 C 3 S 2.00437 1.86873
32 C 3 S 0.64835 0.47313
33 C 3 S 0.47404 0.27455
34 C 3 X 0.58220 0.52794
35 C 3 Y 0.71745 0.63563
36 C 3 Z 0.72463 0.64014
37 C 3 X 0.48883 0.50156
38 C 3 Y 0.19706 0.32090
39 C 3 Z 0.17389 0.33044
40 C 3 XX 0.01854 0.08509
41 C 3 YY 0.01002 0.17991
42 C 3 ZZ 0.01255 0.19175
43 C 3 XY 0.01123 0.02928
44 C 3 XZ 0.02512 0.02213
45 C 3 YZ 0.00000 0.07052
46 C 4 S 2.00437 1.86873
47 C 4 S 0.64835 0.47313
48 C 4 S 0.47404 0.27455
49 C 4 X 0.58220 0.52794
50 C 4 Y 0.71745 0.63563
51 C 4 Z 0.72463 0.64014
52 C 4 X 0.48883 0.50156
53 C 4 Y 0.19706 0.32090
54 C 4 Z 0.17389 0.33044
55 C 4 XX 0.01854 0.08509
56 C 4 YY 0.01002 0.17991
57 C 4 ZZ 0.01255 0.19175
58 C 4 XY 0.01123 0.02928
59 C 4 XZ 0.02512 0.02213
60 C 4 YZ 0.00000 0.07052
61 N 5 S 2.00374 1.88753
62 N 5 S 0.72498 0.51564
63 N 5 S 0.66479 0.31875
64 N 5 X 0.88857 0.83082
65 N 5 Y 0.77540 0.69104
66 N 5 Z 0.76790 0.67974
67 N 5 X 0.69065 0.63830
68 N 5 Y 0.37204 0.40666
69 N 5 Z 0.28653 0.42311
70 N 5 XX 0.01135 0.11184
71 N 5 YY 0.00580 0.16985
72 N 5 ZZ 0.01131 0.18275
73 N 5 XY 0.00258 0.02428
74 N 5 XZ 0.01289 0.00421
75 N 5 YZ 0.00000 0.02867
76 H 6 S 0.72873 0.56662
77 H 6 S 0.09727 0.18321
78 H 6 X 0.01475 0.04541
79 H 6 Y 0.00614 0.02249
80 H 6 Z 0.03764 0.06053
81 H 7 S 0.75726 0.59440
82 H 7 S 0.17587 0.24979
83 H 7 X 0.00723 0.02199
84 H 7 Y 0.02002 0.03787
85 H 7 Z 0.00623 0.01674
86 H 8 S 0.75726 0.59440
87 H 8 S 0.17587 0.24979
88 H 8 X 0.00723 0.02199
89 H 8 Y 0.02002 0.03787
90 H 8 Z 0.00623 0.01674
91 H 9 S 0.75883 0.59024
92 H 9 S 0.19669 0.25246
93 H 9 X 0.00704 0.02097
94 H 9 Y 0.01057 0.02391
95 H 9 Z 0.01568 0.03043
96 H 10 S 0.75883 0.59024
97 H 10 S 0.19669 0.25246
98 H 10 X 0.00704 0.02097
99 H 10 Y 0.01057 0.02391
100 H 10 Z 0.01568 0.03043
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.7438173
2 -0.1490897 4.7438173
3 0.5981569 -0.0972797 4.7452976
4 -0.0972797 0.5981569 0.5456268 4.7452976
5 0.4401986 0.4401986 -0.0809183 -0.0809183 6.1471926
6 -0.0299791 -0.0299791 0.0065608 0.0065608 0.3997630
7 0.4254557 0.0039361 -0.0290022 0.0036135 -0.0265032
8 0.0039361 0.4254557 0.0036135 -0.0290022 -0.0265032
9 -0.0386422 0.0082137 0.4329436 -0.0367076 0.0030011
10 0.0082137 -0.0386422 -0.0367076 0.4329436 0.0030011
6 7 8 9 10
6 0.5402537
7 -0.0041544 0.5961101
8 -0.0041544 -0.0001669 0.5961101
9 -0.0001681 -0.0025861 -0.0001007 0.6274954
10 -0.0001681 -0.0001007 -0.0025861 -0.0046529 0.6274954
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.904787 0.095213 6.113767 -0.113767
2 C 5.904787 0.095213 6.113767 -0.113767
3 C 6.088291 -0.088291 6.151705 -0.151705
4 C 6.088291 -0.088291 6.151705 -0.151705
5 N 7.218512 -0.218512 6.913210 0.086790
6 H 0.884535 0.115465 0.878258 0.121742
7 H 0.966602 0.033398 0.920788 0.079212
8 H 0.966602 0.033398 0.920788 0.079212
9 H 0.988796 0.011204 0.918005 0.081995
10 H 0.988796 0.011204 0.918005 0.081995
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90
2 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90
3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
5 N 3.39 3.78 0.04 0.00 0.00 0.00 0.00 7.22
6 H 0.83 0.06 0.00 0.00 0.00 0.00 0.00 0.88
7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
-------------------------------
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 2.243 0.074 1 3 1.376 1.601 1 5 1.369 1.194
1 7 1.075 0.988 2 4 1.376 1.601 2 5 1.369 1.194
2 8 1.075 0.988 3 4 1.424 1.346 3 9 1.075 0.994
4 10 1.075 0.994 5 6 1.002 0.973
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.854 3.854 0.000
2 C 3.854 3.854 0.000
3 C 3.975 3.975 0.000
4 C 3.975 3.975 -0.000
5 N 3.453 3.453 0.000
6 H 1.003 1.003 0.000
7 H 0.993 0.993 -0.000
8 H 0.993 0.993 0.000
9 H 0.994 0.994 0.000
10 H 0.994 0.994 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 1.979453 1.979453
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.0 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 92.15%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CC(Q)
TOTAL NUMBER OF MOS = 95
NUMBER OF OCCUPIED MOS = 18
NUMBER OF FROZEN CORE MOS = 5
NUMBER OF FROZEN VIRTUAL MOS = 0
MAXIMUM CC ITERATIONS = 30
MAXIMUM DIIS ITERATIONS = 5
CONVERGENCE CRITERION FOR CC = 7
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
--------------------------------------------
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
--------------------------------------------
NUMBER OF CORE MOLECULAR ORBITALS = 5
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 95
TOTAL NUMBER OF MOLECULAR ORBITALS = 95
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 = -251.7078847894
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 45560202
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 45560202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
THIS RUN USES= 22835202 WORDS,
DISTRIBUTING 2 PASSES EACH CONTAINING 45 ORBITALS OVER 1 PROCESSORS.
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
PASS # 1 TOOK 1.83 SECONDS.
PASS # 2 TOOK 2.29 SECONDS.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2188444
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 4.21 TOTAL CPU TIME = 7.3 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 95.53%
-----------------------
COUPLED-CLUSTER PROGRAM
-----------------------
-------------------------------------------------------
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
-------------------------------------------------------
*****************************************************************
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
OPTIONS:
CCTYP = LCCD, CCD, CCSD, CCSD(T)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002).
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
CCTYP = EOM-CCSD, CR-EOM
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
CCTYP = CR-CCL
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
224105-1 - 224105-10 (2005).
CCTYP = CR-EOML
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
K. KOWALSKI AND P. PIECUCH,
J. CHEM. PHYS. 120, 1715-1738 (2004).
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
*****************************************************************
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
CCSD
CCSD[T]
CCSD(T)
R-CCSD[T]
R-CCSD(T)
CR-CCSD[T]
CR-CCSD(T)
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
CONVERGENCE THRESHOLD: 1.0E-07
MAXIMUM NUMBER OF ITERATIONS: 30
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 35639574 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6421462 WORDS.
2188444 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
1222 [IJ|KL] TYPE, 24606 [AJ|KL] TYPE,
73045 [AB|IJ] TYPE, 132449 [IA|BJ] TYPE,
785369 [AB|CI] TYPE, 1171753 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 1.20 TOTAL CPU TIME = 8.5 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 8.8 SECONDS, CPU UTILIZATION IS 96.14%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 10606297 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.7029339971 CONV.: 1.0110E-02
ITER: 2 CCSD CORR. ENERGY: -0.7176173272 CONV.: -7.4329E-03
ITER: 3 CCSD CORR. ENERGY: -0.7195384520 CONV.: -1.9080E-03
ITER: 4 CCSD CORR. ENERGY: -0.7208874274 CONV.: -1.8032E-02
ITER: 5 CCSD CORR. ENERGY: -0.7209271575 CONV.: -1.7879E-02
ITER: 6 CCSD CORR. ENERGY: -0.7216944915 CONV.: -1.5051E-02
ITER: 7 CCSD CORR. ENERGY: -0.7241969860 CONV.: -5.5392E-03
ITER: 8 CCSD CORR. ENERGY: -0.7254775316 CONV.: 1.1333E-03
ITER: 9 CCSD CORR. ENERGY: -0.7256923779 CONV.: 1.3949E-04
ITER: 10 CCSD CORR. ENERGY: -0.7257118574 CONV.: 6.3622E-05
ITER: 11 CCSD CORR. ENERGY: -0.7257112340 CONV.: 1.4569E-05
ITER: 12 CCSD CORR. ENERGY: -0.7257132358 CONV.: -9.8644E-06
ITER: 13 CCSD CORR. ENERGY: -0.7257126469 CONV.: 1.8223E-06
ITER: 14 CCSD CORR. ENERGY: -0.7257127903 CONV.: 8.5978E-07
ITER: 15 CCSD CORR. ENERGY: -0.7257128023 CONV.: 4.0925E-07
ITER: 16 CCSD CORR. ENERGY: -0.7257128224 CONV.: 2.1014E-07
ITER: 17 CCSD CORR. ENERGY: -0.7257128301 CONV.: 9.0080E-08
ITER: 18 CCSD CORR. ENERGY: -0.7257128282 CONV.: 9.0080E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.6957219338
CCSD CORRELATION ENERGY: -0.7257128282
T1 DIAGNOSTIC = 0.01090265
NORM OF THE T1 VECTOR= 0.05559280
NORM OF THE T2 VECTOR= 0.47354495
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS -0.022870 FOR I= 18 -> A= 35
T1 AMPLITUDE IS 0.021078 FOR I= 17 -> A= 20
T1 AMPLITUDE IS 0.016864 FOR I= 14 -> A= 20
T1 AMPLITUDE IS -0.013161 FOR I= 17 -> A= 38
T1 AMPLITUDE IS 0.011881 FOR I= 18 -> A= 23
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.081399 FOR I,J= 18 18 -> A,B= 20 20
T2 AMPLITUDE IS -0.053856 FOR I,J= 17 17 -> A,B= 23 23
T2 AMPLITUDE IS -0.049800 FOR I,J= 18 18 -> A,B= 23 23
T2 AMPLITUDE IS -0.046925 FOR I,J= 17 17 -> A,B= 20 20
T2 AMPLITUDE IS 0.043218 FOR I,J= 17 18 -> A,B= 20 23
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
....... DONE WITH CC AMPLITUDE ITERATIONS .......
STEP CPU TIME = 36.86 TOTAL CPU TIME = 45.3 ( 0.8 MIN)
TOTAL WALL CLOCK TIME= 45.9 SECONDS, CPU UTILIZATION IS 98.67%
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 9023168 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 7394464 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 13329393 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7563633 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7732802 WORDS.
MEMORY USAGE BY WDEX: 7394464 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY INTQUAT2: 9398466 NEEDED, 39999910 AVAILABLE
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9022167 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7562632 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7731801 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9022167 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2461536 WORDS.
MEMORY USAGE BY RANK1: 3462536 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY T2HPT2: 9018009 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY T2PPT2: 8016008 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY T2HHT3: 5098566 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY T2WWT3: 10398466 NEEDED, 39999910 AVAILABLE
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.13026013 WORDS
SUMMARY OF RESULTS
REFERENCE ENERGY: -208.8286147000
MBPT(2) ENERGY: -209.5243366338 CORR.E= -0.6957219338
CCSD ENERGY: -209.5543275282 CORR.E= -0.7257128282
CCSD[T] ENERGY: -209.5842802107 CORR.E= -0.7556655107
CCSD(T) ENERGY: -209.5835546200 CORR.E= -0.7549399199
R-CCSD[T] ENERGY: -209.5776642284 CORR.E= -0.7490495283
R-CCSD(T) ENERGY: -209.5770820626 CORR.E= -0.7484673625
CR-CCSD[T] ENERGY: -209.5753343077 CORR.E= -0.7467196077
CR-CCSD(T) ENERGY: -209.5747964783 CORR.E= -0.7461817782
R-CCSD[T] DENOMINATOR 1.2835011941
R-CCSD(T) DENOMINATOR 1.2844513237
CCSD(TQ),B ENERGY: -209.5840448744 CORR.E= -0.7554301744
R1-CCSD(TQ),A ENERGY: -209.5768727045 CORR.E= -0.7482580045
R1-CCSD(TQ),B ENERGY: -209.5768771835 CORR.E= -0.7482624835
R2-CCSD(TQ),A ENERGY: -209.5772338327 CORR.E= -0.7486191326
R2-CCSD(TQ),B ENERGY: -209.5771293561 CORR.E= -0.7485146561
CR-CCSD(TQ),A ENERGY: -209.5772279583 CORR.E= -0.7486132582
CR-CCSD(TQ),B ENERGY: -209.5771493668 CORR.E= -0.7485346667
CCSD(TQ),A DENOMINATOR 1.3156981723
CCSD(TQ),B DENOMINATOR 1.3178625477
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -209.5771493668
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
STEP CPU TIME = 748.89 TOTAL CPU TIME = 794.2 ( 13.2 MIN)
TOTAL WALL CLOCK TIME= 806.6 SECONDS, CPU UTILIZATION IS 98.47%
35639664 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:34:57 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 756.324 + 37.891 = 794.215
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-8.local were:
-rw-rw-r-- 1 scemama scemama 155799 Jul 26 16:21 /state/partition1/1174828/pyrrole.dat
-rw-rw-r-- 1 scemama scemama 1040 Jul 26 16:21 /state/partition1/1174828/pyrrole.F05
-rw-rw-r-- 1 scemama scemama 77406880 Jul 26 16:21 /state/partition1/1174828/pyrrole.F08
-rw-rw-r-- 1 scemama scemama 26315104 Jul 26 16:21 /state/partition1/1174828/pyrrole.F09
-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:34 /state/partition1/1174828/pyrrole.F10
-rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:29 /state/partition1/1174828/pyrrole.F41
-rw-rw-r-- 1 scemama scemama 47432 Jul 26 16:29 /state/partition1/1174828/pyrrole.F42
-rw-rw-r-- 1 scemama scemama 2709410704 Jul 26 16:34 /state/partition1/1174828/pyrrole.F43
-rw-rw-r-- 1 scemama scemama 149419200 Jul 26 16:29 /state/partition1/1174828/pyrrole.F61
-rw-rw-r-- 1 scemama scemama 4533760 Jul 26 16:22 /state/partition1/1174828/pyrrole.F70
-rw-rw-r-- 1 scemama scemama 80240160 Jul 26 16:22 /state/partition1/1174828/pyrrole.F71
-rw-rw-r-- 1 scemama scemama 810802608 Jul 26 16:21 /state/partition1/1174828/pyrrole.F72
-rw-rw-r-- 1 scemama scemama 32032 Jul 26 16:22 /state/partition1/1174828/pyrrole.F73
-rw-rw-r-- 1 scemama scemama 56112056 Jul 26 16:22 /state/partition1/1174828/pyrrole.F74
-rw-rw-r-- 1 scemama scemama 3228601376 Jul 26 16:23 /state/partition1/1174828/pyrrole.F75
-rw-rw-r-- 1 scemama scemama 5413408 Jul 26 16:23 /state/partition1/1174828/pyrrole.F76
-rw-rw-r-- 1 scemama scemama 189917728 Jul 26 16:23 /state/partition1/1174828/pyrrole.F77
-rw-rw-r-- 1 scemama scemama 64128064 Jul 26 16:29 /state/partition1/1174828/pyrrole.F79
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:22 /state/partition1/1174828/pyrrole.F85
-rw-rw-r-- 1 scemama scemama 281224328 Jul 26 16:29 /state/partition1/1174828/pyrrole.F86
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