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Ec/output/CRCC/imidazole.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-1-6.local
under operating system Linux at Mon Jul 26 15:55:27 CEST 2021
SLURM has assigned the following compute nodes to this run:
compute-1-6
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/partition1/1174823
GAMESS supplementary output files will be written to /state/partition1/1174823
Copying input file imidazole.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 imidazole
******************************************************
* 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 15:55:28 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 0.22047002 1.09013818 0.00000000
INPUT CARD>C 6.0 -0.80762172 -0.85908302 0.00000000
INPUT CARD>C 6.0 0.55119348 -1.02135132 0.00000000
INPUT CARD>N 7.0 -1.00726640 0.50226832 0.00000000
INPUT CARD>N 7.0 1.18649703 0.20152884 0.00000000
INPUT CARD>H 1.0 0.34661972 2.15771096 0.00000000
INPUT CARD>H 1.0 -1.89181141 0.97423200 0.00000000
INPUT CARD>H 1.0 -1.62120791 -1.55873998 0.00000000
INPUT CARD>H 1.0 1.10425494 -1.94208619 0.00000000
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 0.4166279263 2.0600624490 0.0000000000
C 6.0 -1.5261837525 -1.6234315085 0.0000000000
C 6.0 1.0416046434 -1.9300741320 0.0000000000
N 7.0 -1.9034574926 0.9491494971 0.0000000000
N 7.0 2.2421542719 0.3808342862 0.0000000000
H 1.0 0.6550162927 4.0774824751 0.0000000000
H 1.0 -3.5750051853 1.8410315285 0.0000000000
H 1.0 -3.0636387190 -2.9455914483 0.0000000000
H 1.0 2.0867392572 -3.6700107436 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 N 5 N
1 C 0.0000000 2.2037323 * 2.1372332 * 1.3612229 * 1.3125680 *
2 C 2.2037323 * 0.0000000 1.3684699 * 1.3759126 * 2.2586295 *
3 C 2.1372332 * 1.3684699 * 0.0000000 2.1794986 * 1.3780590 *
4 N 1.3612229 * 1.3759126 * 2.1794986 * 0.0000000 2.2142814 *
5 N 1.3125680 * 2.2586295 * 1.3780590 * 2.2142814 * 0.0000000
6 H 1.0750002 * 3.2300649 3.1856377 2.1385738 * 2.1288594 *
7 H 2.1154591 * 2.1299087 * 3.1544612 1.0025815 * 3.1738073
8 H 3.2261948 1.0730528 * 2.2378817 * 2.1505068 * 3.3138729
9 H 3.1583952 2.1973093 * 1.0740715 * 3.2300761 2.1451921 *
6 H 7 H 8 H 9 H
1 C 1.0750002 * 2.1154591 * 3.2261948 3.1583952
2 C 3.2300649 2.1299087 * 1.0730528 * 2.1973093 *
3 C 3.1856377 3.1544612 2.2378817 * 1.0740715 *
4 N 2.1385738 * 1.0025815 * 2.1505068 * 3.2300761
5 N 2.1288594 * 3.1738073 3.3138729 2.1451921 *
6 H 0.0000000 2.5320340 * 4.2052768 4.1692143
7 H 2.5320340 * 0.0000000 2.5473856 * 4.1810675
8 H 4.2052768 2.5473856 * 0.0000000 2.7522903 *
9 H 4.1692143 4.1810675 2.7522903 * 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
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
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
TOTAL NUMBER OF BASIS SET SHELLS = 42
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 95
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 = 9
THE NUCLEAR REPULSION ENERGY IS 163.5043614881
$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 95 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 90
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 90
..... 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 20.00%
********************
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 22.22%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 75675 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 95
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 90
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 25.00%
----------------------
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: 4560 INTEGRALS, T= 0.00
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 = 2363
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3800
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5537
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11902
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6297
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7023
II,JST,KST,LST = 14 1 1 1 NREC = 5 INTLOC = 374
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 9670
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 4966
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 8759
II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 6624
II,JST,KST,LST = 19 1 1 1 NREC = 19 INTLOC = 4873
II,JST,KST,LST = 20 1 1 1 NREC = 21 INTLOC = 1984
II,JST,KST,LST = 21 1 1 1 NREC = 23 INTLOC = 1140
II,JST,KST,LST = 22 1 1 1 NREC = 25 INTLOC = 2412
II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC =10437
II,JST,KST,LST = 24 1 1 1 NREC = 39 INTLOC = 6694
II,JST,KST,LST = 25 1 1 1 NREC = 59 INTLOC = 1647
II,JST,KST,LST = 26 1 1 1 NREC = 63 INTLOC = 4384
II,JST,KST,LST = 27 1 1 1 NREC = 67 INTLOC =10955
II,JST,KST,LST = 28 1 1 1 NREC = 72 INTLOC = 6193
II,JST,KST,LST = 29 1 1 1 NREC = 86 INTLOC =10795
II,JST,KST,LST = 30 1 1 1 NREC = 103 INTLOC = 1054
II,JST,KST,LST = 31 1 1 1 NREC = 142 INTLOC = 7867
II,JST,KST,LST = 32 1 1 1 NREC = 150 INTLOC = 9204
II,JST,KST,LST = 33 1 1 1 NREC = 159 INTLOC = 1401
II,JST,KST,LST = 34 1 1 1 NREC = 184 INTLOC = 3292
II,JST,KST,LST = 35 1 1 1 NREC = 194 INTLOC = 82
II,JST,KST,LST = 36 1 1 1 NREC = 204 INTLOC = 4297
II,JST,KST,LST = 37 1 1 1 NREC = 234 INTLOC = 2785
II,JST,KST,LST = 38 1 1 1 NREC = 245 INTLOC = 9031
II,JST,KST,LST = 39 1 1 1 NREC = 257 INTLOC =13553
II,JST,KST,LST = 40 1 1 1 NREC = 291 INTLOC = 6070
II,JST,KST,LST = 41 1 1 1 NREC = 304 INTLOC = 9637
II,JST,KST,LST = 42 1 1 1 NREC = 319 INTLOC = 2549
SCHWARZ INEQUALITY TEST SKIPPED 6267 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5339848
356 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.47 TOTAL CPU TIME = 1.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 93.75%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 163.5043614881
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 1296 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 99689 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -224.1005426146 -224.1005426146 0.275922782 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -224.7180664007 -0.6175237860 0.257280727 0.083920448 0.000000000 0.000000000
3 2 0 -224.7722956599 -0.0542292593 0.080200935 0.064008596 0.000000000 0.000000000
4 3 0 -224.8341643748 -0.0618687148 0.009952379 0.005143059 0.000000000 0.000000000
5 4 0 -224.8352137417 -0.0010493670 0.005600337 0.003063818 0.000000000 0.000000000
6 5 0 -224.8353471250 -0.0001333832 0.001094957 0.000940142 0.000000000 0.000000000
7 6 0 -224.8353553893 -0.0000082644 0.000425958 0.000191599 0.000000000 0.000000000
8 7 0 -224.8353564176 -0.0000010283 0.000324426 0.000125552 0.000000000 0.000000000
9 8 0 -224.8353566890 -0.0000002714 0.000080367 0.000040524 0.000000000 0.000000000
10 9 0 -224.8353567208 -0.0000000318 0.000030396 0.000010015 0.000000000 0.000000000
11 10 0 -224.8353567246 -0.0000000038 0.000008309 0.000003449 0.000000000 0.000000000
12 11 0 -224.8353567250 -0.0000000004 0.000001907 0.000000924 0.000000000 0.000000000
13 12 0 -224.8353567250 -0.0000000000 0.000000851 0.000000269 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= 0.9 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -224.8353567250 AFTER 13 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-15.6218 -15.5414 -11.2957 -11.2616 -11.2417
A A A A A
1 C 1 S 0.000120 0.000170 1.001861 0.000572 0.000211
2 C 1 S 0.000113 0.000126 0.003904 0.000101 0.000069
3 C 1 S 0.002699 0.002766 -0.001881 0.002527 0.002296
4 C 1 X -0.000153 -0.000053 -0.000715 -0.000083 -0.000029
5 C 1 Y -0.000035 0.000021 -0.000367 -0.000122 -0.000157
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.000918 0.000389 -0.000591 0.000128 -0.000666
8 C 1 Y -0.001605 -0.001841 -0.002045 -0.002859 -0.002375
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.000184 -0.000112 0.000159 0.000053 0.000120
11 C 1 YY 0.000123 -0.000127 0.000823 0.000153 0.000002
12 C 1 ZZ 0.000061 0.000240 -0.000982 -0.000206 -0.000122
13 C 1 XY -0.000208 0.000597 0.000131 0.000161 -0.000034
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000084 0.000000 -0.000469 1.001394 -0.034896
17 C 2 S 0.000065 -0.000012 0.000153 0.004246 -0.000369
18 C 2 S 0.003884 -0.002303 0.001088 -0.003932 0.001854
19 C 2 X -0.000043 -0.000184 -0.000064 -0.000500 -0.000090
20 C 2 Y 0.000146 0.000035 0.000248 0.000973 0.000063
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X 0.001279 -0.001304 0.001469 -0.000115 0.001041
23 C 2 Y 0.002344 -0.001459 0.000798 0.001573 -0.000709
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.000213 -0.000077 -0.000104 0.000461 -0.000398
26 C 2 YY -0.000237 0.000103 0.000198 0.000442 -0.000020
27 C 2 ZZ 0.000024 -0.000026 -0.000094 -0.000903 0.000418
28 C 2 XY 0.000042 0.000043 0.000193 0.000731 -0.000344
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 3 S 0.000036 0.000125 -0.000096 0.034331 1.001446
32 C 3 S 0.000068 0.000120 0.000223 -0.000073 0.004273
33 C 3 S -0.002242 0.004129 -0.000758 -0.000022 -0.006139
34 C 3 X 0.000140 0.000020 0.000106 0.000071 0.000178
35 C 3 Y 0.000029 0.000066 0.000227 0.000057 0.000368
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X 0.000784 -0.000627 0.000146 -0.000683 0.001238
38 C 3 Y -0.001618 0.002601 0.000563 -0.001140 0.000473
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX -0.000067 0.000224 -0.000040 -0.000043 0.000235
41 C 3 YY 0.000105 -0.000301 0.000043 -0.000291 0.000572
42 C 3 ZZ -0.000038 0.000077 -0.000002 0.000335 -0.000807
43 C 3 XY -0.000092 -0.000421 0.000151 0.000454 -0.000507
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 N 4 S 1.001906 0.000128 0.000158 0.000217 0.000161
47 N 4 S 0.003460 -0.000212 0.000714 0.000768 0.000275
48 N 4 S -0.008751 0.000269 -0.003343 -0.003713 -0.001441
49 N 4 X -0.000012 -0.000122 0.000202 0.000062 0.000087
50 N 4 Y 0.000009 -0.000031 -0.000002 -0.000201 -0.000044
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 N 4 X -0.002068 -0.000386 -0.002835 -0.001738 -0.001223
53 N 4 Y 0.001378 -0.000274 0.000226 0.002077 -0.000169
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 N 4 XX 0.000290 0.000003 -0.000415 -0.000121 0.000016
56 N 4 YY -0.000093 0.000081 -0.000033 -0.000363 0.000010
57 N 4 ZZ -0.000197 -0.000084 0.000448 0.000484 -0.000025
58 N 4 XY -0.000288 -0.000076 -0.000020 0.000250 -0.000176
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S -0.000303 1.001833 -0.000060 0.000118 0.000141
62 N 5 S -0.000135 0.003054 0.000538 0.000227 0.000667
63 N 5 S 0.000131 -0.009240 -0.002223 -0.001393 -0.002550
64 N 5 X 0.000055 -0.002268 -0.000087 -0.000063 -0.000003
65 N 5 Y -0.000058 -0.000242 0.000099 0.000010 -0.000168
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 N 5 X 0.000179 0.002867 0.001394 0.000648 0.001225
68 N 5 Y -0.000317 0.000699 0.000054 -0.000700 0.000625
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
70 N 5 XX -0.000008 0.000171 -0.000225 0.000065 -0.000151
71 N 5 YY 0.000066 0.000081 -0.000022 -0.000050 -0.000190
72 N 5 ZZ -0.000058 -0.000252 0.000247 -0.000015 0.000342
73 N 5 XY 0.000050 -0.000110 -0.000070 0.000126 -0.000168
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 H 6 S -0.000056 0.000026 -0.000658 0.000177 0.000254
77 H 6 S 0.000449 0.000452 0.001836 0.000968 0.000837
78 H 6 X 0.000154 -0.000227 0.000120 -0.000049 0.000024
79 H 6 Y 0.000043 0.000055 0.000612 0.000104 0.000008
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
81 H 7 S -0.000614 -0.000142 -0.000240 -0.000143 -0.000214
82 H 7 S -0.000005 0.000025 -0.000367 -0.000400 -0.000180
83 H 7 X -0.000653 -0.000014 0.000306 0.000138 -0.000034
84 H 7 Y 0.000326 0.000050 0.000102 -0.000263 0.000059
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
86 H 8 S 0.000000 -0.000171 0.000107 -0.000895 0.000238
87 H 8 S 0.000669 -0.000606 0.000637 0.001514 0.000074
88 H 8 X 0.000056 -0.000039 -0.000093 -0.000466 0.000145
89 H 8 Y -0.000173 0.000048 -0.000002 -0.000610 0.000223
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 9 S -0.000206 -0.000056 0.000229 0.000222 -0.000754
92 H 9 S -0.000511 0.000634 0.000241 -0.000065 0.001180
93 H 9 X 0.000031 -0.000126 -0.000034 -0.000102 0.000205
94 H 9 Y -0.000004 -0.000206 0.000042 0.000261 -0.000651
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
-1.3388 -1.1631 -1.0051 -0.8252 -0.7961
A A A A A
1 C 1 S -0.013829 -0.001293 0.011493 -0.002339 -0.002868
2 C 1 S 0.195044 0.074235 -0.221426 0.203705 0.066891
3 C 1 S 0.044001 0.031545 -0.156444 0.137292 0.029523
4 C 1 X -0.033054 0.162883 0.007263 -0.018890 -0.230329
5 C 1 Y -0.096917 -0.065142 0.003917 0.015077 0.094884
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.003688 0.028875 0.009880 -0.007992 -0.038609
8 C 1 Y 0.020773 -0.011871 0.042924 -0.005176 0.031153
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX 0.013327 -0.012470 -0.017559 -0.004133 0.007293
11 C 1 YY 0.001051 0.015761 0.008289 0.010898 -0.004800
12 C 1 ZZ -0.014378 -0.003290 0.009270 -0.006765 -0.002493
13 C 1 XY 0.001311 -0.030640 0.005680 0.013797 0.021588
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S -0.011649 0.007364 -0.016751 -0.005269 0.004906
17 C 2 S 0.142774 -0.060597 0.271584 0.149495 -0.102679
18 C 2 S 0.037866 -0.023594 0.174609 0.144820 -0.077719
19 C 2 X 0.029680 0.060216 0.076971 0.054463 0.196613
20 C 2 Y 0.083180 -0.073681 -0.006227 -0.020047 -0.095093
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X -0.014576 0.019335 0.041615 0.038301 0.035301
23 C 2 Y -0.001486 -0.008090 0.003707 -0.007938 -0.022892
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX -0.003198 0.015941 0.014260 0.000925 0.014312
26 C 2 YY 0.014133 -0.020383 -0.003367 0.003753 -0.019003
27 C 2 ZZ -0.010935 0.004442 -0.010893 -0.004678 0.004691
28 C 2 XY -0.004104 0.010539 -0.004042 0.013561 0.003810
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 3 S -0.008802 -0.010636 -0.014989 0.004187 -0.011301
32 C 3 S 0.117885 0.134206 0.227402 -0.074993 0.223942
33 C 3 S 0.063825 0.054431 0.141564 -0.093312 0.187021
34 C 3 X -0.022284 0.053786 -0.098636 -0.192587 0.012043
35 C 3 Y 0.067970 0.088595 -0.005860 -0.050716 -0.091942
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X -0.011665 0.004208 -0.034761 -0.018549 -0.018437
38 C 3 Y 0.006769 0.012813 0.016953 -0.030133 -0.018484
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX 0.000984 -0.009645 0.017905 0.011048 0.005598
41 C 3 YY 0.007946 0.019311 -0.009120 -0.014108 -0.001947
42 C 3 ZZ -0.008931 -0.009666 -0.008785 0.003061 -0.003651
43 C 3 XY 0.002732 0.015872 -0.003223 -0.015739 -0.001665
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 N 4 S -0.013746 0.010392 0.001037 0.003634 -0.000473
47 N 4 S 0.288720 -0.263836 -0.058322 -0.101732 -0.000097
48 N 4 S 0.262574 -0.237110 -0.040358 -0.111252 0.008976
49 N 4 X 0.064561 0.038360 -0.042181 0.286535 0.142186
50 N 4 Y -0.022808 0.007425 -0.178283 -0.093349 0.243370
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 N 4 X 0.056806 -0.008556 -0.026308 0.101738 0.079146
53 N 4 Y -0.023300 0.019579 -0.076198 -0.026579 0.139039
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 N 4 XX 0.006347 0.002082 -0.012004 -0.001693 0.007674
56 N 4 YY 0.004792 -0.006885 0.012611 0.004344 -0.008106
57 N 4 ZZ -0.011139 0.004802 -0.000607 -0.002651 0.000432
58 N 4 XY 0.002091 0.000157 -0.010241 0.008709 0.006681
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S -0.009451 -0.013088 0.001011 0.002008 0.001058
62 N 5 S 0.177375 0.299196 -0.063041 -0.140674 -0.133103
63 N 5 S 0.164958 0.269708 -0.045639 -0.160650 -0.138976
64 N 5 X -0.086863 -0.086186 0.021847 -0.061545 0.014855
65 N 5 Y 0.000704 -0.012835 -0.124078 0.163173 -0.141577
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 N 5 X -0.035362 -0.032925 0.002666 -0.036619 -0.006026
68 N 5 Y 0.001025 -0.011443 -0.045965 0.071698 -0.067366
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
70 N 5 XX 0.007444 0.003170 -0.004074 0.008159 -0.002161
71 N 5 YY 0.001306 0.007800 0.004208 -0.008174 0.002880
72 N 5 ZZ -0.008750 -0.010970 -0.000134 0.000015 -0.000719
73 N 5 XY -0.002229 0.000293 0.017638 -0.014240 0.012981
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 H 6 S 0.033789 0.009254 -0.113041 0.125484 0.085650
77 H 6 S -0.011408 0.000829 -0.028384 0.026322 0.015600
78 H 6 X -0.001206 0.004958 0.001727 -0.004699 -0.006534
79 H 6 Y -0.008016 -0.001192 0.015356 -0.010970 -0.007617
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
81 H 7 S 0.090985 -0.140293 -0.059673 -0.284579 -0.008286
82 H 7 S 0.007296 -0.009326 -0.004886 -0.054214 -0.001057
83 H 7 X 0.014886 -0.021262 -0.009747 -0.029441 0.002119
84 H 7 Y -0.008015 0.011537 0.000973 0.016673 0.005247
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
86 H 8 S 0.024671 -0.028011 0.111241 0.069935 -0.123816
87 H 8 S -0.008506 0.001767 0.020304 0.016161 -0.033478
88 H 8 X 0.003813 -0.002681 0.012086 0.003852 -0.006567
89 H 8 Y 0.005107 -0.006153 0.008881 0.005732 -0.011763
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 9 S 0.016765 0.037237 0.090553 -0.080482 0.192130
92 H 9 S -0.000815 0.003115 0.016778 -0.027390 0.041924
93 H 9 X -0.000745 0.000278 -0.008889 0.000951 -0.011840
94 H 9 Y 0.003826 0.007731 0.009340 -0.009297 0.017249
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 12 13 14 15
-0.7553 -0.6045 -0.5985 -0.5936 -0.5652
A A A A A
1 C 1 S -0.006397 -0.002520 0.003881 0.000000 -0.005493
2 C 1 S 0.100498 0.011713 0.000152 0.000000 -0.041060
3 C 1 S 0.115131 0.051077 -0.007048 0.000000 -0.048498
4 C 1 X 0.136420 -0.116702 -0.197113 0.000000 -0.107379
5 C 1 Y 0.220715 0.162839 -0.197701 0.000000 0.257755
6 C 1 Z 0.000000 0.000000 0.000000 0.242996 0.000000
7 C 1 X 0.015774 -0.030097 -0.053721 0.000000 -0.045540
8 C 1 Y 0.052655 0.046802 -0.076831 0.000000 0.112692
9 C 1 Z 0.000000 0.000000 0.000000 0.123125 0.000000
10 C 1 XX 0.002272 -0.009602 0.021833 0.000000 -0.022557
11 C 1 YY -0.007343 0.006202 -0.017401 0.000000 0.021315
12 C 1 ZZ 0.005071 0.003400 -0.004432 0.000000 0.001242
13 C 1 XY -0.020253 0.023362 0.004101 0.000000 0.006523
14 C 1 XZ 0.000000 0.000000 0.000000 -0.010909 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 -0.025326 0.000000
16 C 2 S -0.007742 0.000057 -0.005673 0.000000 0.000491
17 C 2 S 0.100044 -0.015785 0.018001 0.000000 0.058289
18 C 2 S 0.109070 -0.016916 0.041981 0.000000 0.074042
19 C 2 X -0.093244 -0.276593 -0.206175 0.000000 0.061848
20 C 2 Y -0.202837 0.158654 -0.278642 0.000000 -0.024500
21 C 2 Z 0.000000 0.000000 0.000000 0.204809 0.000000
22 C 2 X -0.026942 -0.097058 -0.079681 0.000000 0.018315
23 C 2 Y -0.049420 0.049468 -0.091600 0.000000 -0.002503
24 C 2 Z 0.000000 0.000000 0.000000 0.103412 0.000000
25 C 2 XX 0.013562 -0.024606 0.008362 0.000000 0.013163
26 C 2 YY -0.017337 0.028356 -0.012166 0.000000 -0.014358
27 C 2 ZZ 0.003775 -0.003750 0.003804 0.000000 0.001194
28 C 2 XY -0.010124 0.004916 0.030777 0.000000 0.016422
29 C 2 XZ 0.000000 0.000000 0.000000 0.009059 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.021610 0.000000
31 C 3 S -0.004826 -0.000532 -0.000074 0.000000 0.005176
32 C 3 S 0.031150 -0.023557 -0.065610 0.000000 0.005659
33 C 3 S 0.044737 0.002913 -0.054785 0.000000 -0.001222
34 C 3 X -0.017673 0.318114 0.086118 0.000000 -0.080194
35 C 3 Y -0.143343 -0.043605 0.051181 0.000000 0.362740
36 C 3 Z 0.000000 0.000000 0.000000 0.160735 0.000000
37 C 3 X -0.004202 0.103393 0.018930 0.000000 -0.020722
38 C 3 Y -0.040496 -0.006715 0.017816 0.000000 0.143857
39 C 3 Z 0.000000 0.000000 0.000000 0.080655 0.000000
40 C 3 XX 0.007845 -0.007268 -0.004206 0.000000 0.008286
41 C 3 YY -0.011848 0.006006 0.006729 0.000000 -0.003884
42 C 3 ZZ 0.004002 0.001263 -0.002523 0.000000 -0.004402
43 C 3 XY 0.002136 0.009212 0.023214 0.000000 0.030056
44 C 3 XZ 0.000000 0.000000 0.000000 -0.009252 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.015842 0.000000
46 N 4 S -0.001165 0.002606 0.000175 0.000000 -0.001074
47 N 4 S -0.054948 0.032879 -0.009648 0.000000 -0.048062
48 N 4 S -0.084674 0.047992 -0.015857 0.000000 -0.071355
49 N 4 X -0.218967 0.161516 0.161288 0.000000 -0.049304
50 N 4 Y 0.102418 -0.215857 0.255663 0.000000 0.043738
51 N 4 Z 0.000000 0.000000 0.000000 0.376985 0.000000
52 N 4 X -0.099278 0.057330 0.080676 0.000000 -0.016986
53 N 4 Y 0.040164 -0.109683 0.141624 0.000000 0.033256
54 N 4 Z 0.000000 0.000000 0.000000 0.260134 0.000000
55 N 4 XX -0.002402 -0.013080 0.009156 0.000000 -0.006282
56 N 4 YY 0.001698 0.013045 -0.009091 0.000000 0.008203
57 N 4 ZZ 0.000704 0.000036 -0.000065 0.000000 -0.001921
58 N 4 XY 0.001399 0.017608 0.015673 0.000000 0.001926
59 N 4 XZ 0.000000 0.000000 0.000000 0.013072 0.000000
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61 N 5 S -0.001183 0.001731 0.000537 0.000000 -0.001347
62 N 5 S 0.019924 0.034078 0.042790 0.000000 0.016191
63 N 5 S 0.038310 0.049876 0.046118 0.000000 0.047292
64 N 5 X 0.069444 0.162742 -0.025840 0.000000 0.031925
65 N 5 Y 0.108193 -0.161553 -0.078762 0.000000 -0.298420
66 N 5 Z 0.000000 0.000000 0.000000 0.197492 0.000000
67 N 5 X 0.038656 0.095156 -0.006483 0.000000 0.004815
68 N 5 Y 0.051531 -0.076032 -0.044125 0.000000 -0.133710
69 N 5 Z 0.000000 0.000000 0.000000 0.119589 0.000000
70 N 5 XX -0.008244 -0.017311 0.006930 0.000000 -0.004196
71 N 5 YY 0.005717 0.013876 -0.007892 0.000000 0.004717
72 N 5 ZZ 0.002527 0.003435 0.000963 0.000000 -0.000521
73 N 5 XY -0.009472 0.005716 0.003474 0.000000 0.027996
74 N 5 XZ 0.000000 0.000000 0.000000 -0.019350 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 0.000796 0.000000
76 H 6 S 0.233078 0.136629 -0.194195 0.000000 0.194657
77 H 6 S 0.055625 0.049031 -0.064691 0.000000 0.071770
78 H 6 X -0.000037 -0.006788 -0.000359 0.000000 -0.003783
79 H 6 Y -0.024090 -0.008917 0.013066 0.000000 -0.010289
80 H 6 Z 0.000000 0.000000 0.000000 0.009733 0.000000
81 H 7 S 0.155180 -0.219759 -0.031625 0.000000 0.027167
82 H 7 S 0.034783 -0.082102 -0.013337 0.000000 0.007210
83 H 7 X 0.014299 -0.016154 0.003673 0.000000 0.002152
84 H 7 Y -0.007611 0.004770 0.010378 0.000000 -0.001335
85 H 7 Z 0.000000 0.000000 0.000000 0.014927 0.000000
86 H 8 S 0.212690 0.074859 0.314602 0.000000 0.020877
87 H 8 S 0.050034 0.028100 0.113617 0.000000 0.010368
88 H 8 X 0.018442 -0.002830 0.016008 0.000000 0.002510
89 H 8 Y 0.011559 0.009369 0.013013 0.000000 -0.002390
90 H 8 Z 0.000000 0.000000 0.000000 0.008258 0.000000
91 H 9 S 0.099077 0.151197 -0.048680 0.000000 -0.312997
92 H 9 S 0.020574 0.055962 -0.016626 0.000000 -0.115875
93 H 9 X -0.007415 -0.002402 0.005572 0.000000 0.012851
94 H 9 Y 0.008052 0.012161 -0.000634 0.000000 -0.016152
95 H 9 Z 0.000000 0.000000 0.000000 0.006145 0.000000
16 17 18 19 20
-0.4307 -0.3931 -0.3167 0.1724 0.1838
A A A A A
1 C 1 S -0.006773 0.000000 0.000000 0.015129 0.000000
2 C 1 S -0.094805 0.000000 0.000000 -0.017159 0.000000
3 C 1 S -0.023078 0.000000 0.000000 -0.623136 0.000000
4 C 1 X -0.123078 0.000000 0.000000 -0.041751 0.000000
5 C 1 Y 0.045859 0.000000 0.000000 -0.089243 0.000000
6 C 1 Z 0.000000 0.101353 -0.307072 0.000000 0.334680
7 C 1 X 0.011323 0.000000 0.000000 0.014236 0.000000
8 C 1 Y -0.049345 0.000000 0.000000 -0.202204 0.000000
9 C 1 Z 0.000000 0.084892 -0.268124 0.000000 0.599229
10 C 1 XX 0.036504 0.000000 0.000000 -0.000283 0.000000
11 C 1 YY -0.035628 0.000000 0.000000 -0.008929 0.000000
12 C 1 ZZ -0.000876 0.000000 0.000000 0.009212 0.000000
13 C 1 XY 0.013172 0.000000 0.000000 -0.005073 0.000000
14 C 1 XZ 0.000000 0.042515 0.000860 0.000000 0.010125
15 C 1 YZ 0.000000 -0.016604 0.010772 0.000000 0.015643
16 C 2 S 0.000129 0.000000 0.000000 0.016278 0.000000
17 C 2 S 0.060460 0.000000 0.000000 -0.009580 0.000000
18 C 2 S 0.118863 0.000000 0.000000 -0.600969 0.000000
19 C 2 X 0.158337 0.000000 0.000000 0.058760 0.000000
20 C 2 Y -0.020503 0.000000 0.000000 0.088249 0.000000
21 C 2 Z 0.000000 -0.066335 0.362976 0.000000 0.297640
22 C 2 X 0.094192 0.000000 0.000000 0.217944 0.000000
23 C 2 Y -0.041739 0.000000 0.000000 0.123893 0.000000
24 C 2 Z 0.000000 -0.056848 0.315114 0.000000 0.601040
25 C 2 XX -0.001086 0.000000 0.000000 0.000074 0.000000
26 C 2 YY -0.000193 0.000000 0.000000 -0.007882 0.000000
27 C 2 ZZ 0.001279 0.000000 0.000000 0.007808 0.000000
28 C 2 XY -0.002277 0.000000 0.000000 -0.005427 0.000000
29 C 2 XZ 0.000000 0.017489 0.023992 0.000000 -0.005340
30 C 2 YZ 0.000000 -0.022408 -0.003048 0.000000 -0.016411
31 C 3 S -0.001768 0.000000 0.000000 0.008358 0.000000
32 C 3 S -0.062512 0.000000 0.000000 -0.023318 0.000000
33 C 3 S -0.053344 0.000000 0.000000 -0.243346 0.000000
34 C 3 X -0.173563 0.000000 0.000000 -0.022165 0.000000
35 C 3 Y -0.095405 0.000000 0.000000 0.010417 0.000000
36 C 3 Z 0.000000 0.215528 0.307807 0.000000 -0.169335
37 C 3 X -0.015949 0.000000 0.000000 -0.019032 0.000000
38 C 3 Y 0.023050 0.000000 0.000000 0.072933 0.000000
39 C 3 Z 0.000000 0.172352 0.240079 0.000000 -0.371721
40 C 3 XX 0.027686 0.000000 -0.000000 -0.003124 0.000000
41 C 3 YY -0.032077 0.000000 0.000000 0.000232 0.000000
42 C 3 ZZ 0.004391 0.000000 0.000000 0.002892 0.000000
43 C 3 XY 0.011595 0.000000 0.000000 -0.008257 0.000000
44 C 3 XZ 0.000000 0.010328 -0.030126 0.000000 -0.033675
45 C 3 YZ 0.000000 0.026063 -0.002483 0.000000 -0.014960
46 N 4 S 0.000295 0.000000 0.000000 0.024433 0.000000
47 N 4 S 0.049501 0.000000 0.000000 -0.083181 0.000000
48 N 4 S 0.093902 0.000000 0.000000 -0.771688 0.000000
49 N 4 X 0.114853 0.000000 0.000000 0.167070 0.000000
50 N 4 Y 0.055935 0.000000 0.000000 -0.080837 0.000000
51 N 4 Z 0.000000 -0.373426 -0.100181 0.000000 -0.303271
52 N 4 X 0.055804 0.000000 0.000000 0.544208 0.000000
53 N 4 Y 0.058473 0.000000 0.000000 -0.274766 0.000000
54 N 4 Z 0.000000 -0.337321 -0.101435 0.000000 -0.537789
55 N 4 XX -0.002712 0.000000 0.000000 -0.003747 0.000000
56 N 4 YY 0.001252 0.000000 0.000000 -0.000550 0.000000
57 N 4 ZZ 0.001460 0.000000 0.000000 0.004298 0.000000
58 N 4 XY -0.002075 0.000000 0.000000 0.002644 0.000000
59 N 4 XZ 0.000000 0.001139 -0.010833 0.000000 0.016171
60 N 4 YZ 0.000000 0.004784 -0.024030 0.000000 -0.006622
61 N 5 S 0.003267 0.000000 0.000000 0.000704 0.000000
62 N 5 S 0.169887 0.000000 0.000000 -0.006396 0.000000
63 N 5 S 0.231174 0.000000 0.000000 -0.019583 0.000000
64 N 5 X 0.491304 0.000000 0.000000 0.043084 0.000000
65 N 5 Y 0.110330 0.000000 0.000000 0.016719 0.000000
66 N 5 Z 0.000000 0.378686 -0.127976 0.000000 -0.158869
67 N 5 X 0.399222 0.000000 0.000000 0.075196 0.000000
68 N 5 Y 0.088149 0.000000 0.000000 0.040751 0.000000
69 N 5 Z 0.000000 0.293368 -0.106856 0.000000 -0.247465
70 N 5 XX -0.018895 0.000000 0.000000 0.003509 0.000000
71 N 5 YY 0.000440 0.000000 0.000000 -0.006841 0.000000
72 N 5 ZZ 0.018455 0.000000 0.000000 0.003332 0.000000
73 N 5 XY -0.003904 0.000000 0.000000 0.000311 0.000000
74 N 5 XZ 0.000000 -0.025475 0.010078 0.000000 -0.002281
75 N 5 YZ 0.000000 -0.005747 -0.021278 0.000000 0.025843
76 H 6 S -0.072126 0.000000 0.000000 -0.003575 0.000000
77 H 6 S -0.009415 0.000000 0.000000 0.602687 0.000000
78 H 6 X -0.005651 0.000000 0.000000 -0.006916 0.000000
79 H 6 Y 0.002129 0.000000 0.000000 -0.011480 0.000000
80 H 6 Z 0.000000 0.003976 -0.011115 0.000000 0.024499
81 H 7 S -0.053026 0.000000 0.000000 0.073947 0.000000
82 H 7 S -0.023327 0.000000 0.000000 1.484282 0.000000
83 H 7 X -0.000340 0.000000 0.000000 0.024159 0.000000
84 H 7 Y 0.005944 0.000000 0.000000 -0.012083 0.000000
85 H 7 Z 0.000000 -0.017607 -0.004922 0.000000 -0.020900
86 H 8 S -0.066930 0.000000 0.000000 0.003798 0.000000
87 H 8 S -0.044303 0.000000 0.000000 0.655182 0.000000
88 H 8 X -0.000671 0.000000 0.000000 0.005517 0.000000
89 H 8 Y -0.003198 0.000000 0.000000 0.012949 0.000000
90 H 8 Z 0.000000 -0.002424 0.014647 0.000000 0.021296
91 H 9 S -0.074815 0.000000 0.000000 0.025772 0.000000
92 H 9 S -0.021529 0.000000 0.000000 0.272331 0.000000
93 H 9 X -0.006748 0.000000 0.000000 -0.001308 0.000000
94 H 9 Y -0.005260 0.000000 0.000000 0.001384 0.000000
95 H 9 Z 0.000000 0.008254 0.012240 0.000000 -0.009764
21 22 23 24 25
0.2224 0.2288 0.2367 0.2456 0.3739
A A A A A
1 C 1 S -0.005444 0.032970 0.000000 0.001428 0.020354
2 C 1 S 0.042035 -0.099891 0.000000 0.026194 0.043074
3 C 1 S 0.635966 -1.099264 0.000000 0.187835 -0.218167
4 C 1 X 0.021493 0.016435 0.000000 -0.011240 -0.058445
5 C 1 Y 0.124428 -0.154547 0.000000 0.046261 0.002360
6 C 1 Z 0.000000 0.000000 0.210952 0.000000 0.000000
7 C 1 X 0.257757 -0.080826 0.000000 -0.132614 -0.738992
8 C 1 Y 0.755002 -1.034052 0.000000 0.511412 0.665767
9 C 1 Z 0.000000 0.000000 0.459298 0.000000 0.000000
10 C 1 XX -0.009914 0.011491 0.000000 -0.011815 -0.012185
11 C 1 YY 0.011700 -0.006083 0.000000 0.008408 0.012381
12 C 1 ZZ -0.001786 -0.005408 0.000000 0.003406 -0.000196
13 C 1 XY 0.007803 0.006679 0.000000 -0.012491 0.009840
14 C 1 XZ 0.000000 0.000000 -0.036853 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.021849 0.000000 0.000000
16 C 2 S 0.018502 0.019084 0.000000 0.002421 0.028700
17 C 2 S -0.096786 -0.034114 0.000000 0.088301 -0.005563
18 C 2 S -0.998710 -0.341237 0.000000 -0.266234 -1.125844
19 C 2 X 0.149170 0.053577 0.000000 -0.025001 -0.017455
20 C 2 Y 0.104500 -0.006869 0.000000 -0.017660 -0.085109
21 C 2 Z 0.000000 0.000000 -0.209622 0.000000 0.000000
22 C 2 X 1.019666 0.375168 0.000000 -0.703596 0.395419
23 C 2 Y 0.874196 0.020777 0.000000 -0.842834 -1.037004
24 C 2 Z 0.000000 0.000000 -0.527109 0.000000 0.000000
25 C 2 XX -0.003875 -0.007159 0.000000 -0.002780 -0.009829
26 C 2 YY 0.007341 0.009663 0.000000 -0.016221 0.000574
27 C 2 ZZ -0.003467 -0.002504 0.000000 0.019001 0.009255
28 C 2 XY -0.012813 0.006457 0.000000 0.010914 -0.018580
29 C 2 XZ 0.000000 0.000000 0.035992 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 -0.018215 0.000000 0.000000
31 C 3 S 0.010049 0.028446 0.000000 0.013089 0.025511
32 C 3 S 0.016393 -0.011251 0.000000 -0.129411 -0.040685
33 C 3 S -0.768128 -0.808615 0.000000 -0.652306 -0.903857
34 C 3 X -0.053651 -0.042309 0.000000 -0.085366 -0.012607
35 C 3 Y 0.072984 0.052985 0.000000 0.159008 -0.131601
36 C 3 Z 0.000000 0.000000 0.332046 0.000000 0.000000
37 C 3 X -0.115450 -0.093611 0.000000 -0.868351 -0.500301
38 C 3 Y -0.039225 0.060705 0.000000 1.559475 -0.847555
39 C 3 Z 0.000000 0.000000 0.730895 0.000000 0.000000
40 C 3 XX -0.000278 -0.006346 0.000000 0.013100 0.003921
41 C 3 YY -0.009565 0.001559 0.000000 -0.001235 -0.001548
42 C 3 ZZ 0.009843 0.004786 0.000000 -0.011865 -0.002373
43 C 3 XY -0.003598 0.006557 0.000000 0.016893 0.009801
44 C 3 XZ 0.000000 0.000000 -0.002403 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 -0.023057 0.000000 0.000000
46 N 4 S -0.004634 -0.010591 0.000000 -0.018523 -0.027347
47 N 4 S 0.030102 0.085389 0.000000 -0.071618 0.023597
48 N 4 S 0.181603 0.470970 0.000000 0.291937 0.815904
49 N 4 X -0.037739 -0.044775 0.000000 -0.023194 -0.016053
50 N 4 Y -0.007796 0.031589 0.000000 0.018611 -0.207828
51 N 4 Z 0.000000 0.000000 -0.018488 0.000000 0.000000
52 N 4 X -0.191657 -0.397301 0.000000 0.082786 0.137108
53 N 4 Y 0.076946 0.201811 0.000000 -0.209334 -1.015647
54 N 4 Z 0.000000 0.000000 -0.022273 0.000000 0.000000
55 N 4 XX 0.009418 0.007847 0.000000 -0.003010 -0.001776
56 N 4 YY -0.008186 -0.005921 0.000000 0.010818 0.015499
57 N 4 ZZ -0.001232 -0.001926 0.000000 -0.007808 -0.013723
58 N 4 XY -0.004846 -0.019600 0.000000 -0.004294 0.001992
59 N 4 XZ 0.000000 0.000000 0.015149 0.000000 0.000000
60 N 4 YZ 0.000000 0.000000 0.025553 0.000000 0.000000
61 N 5 S -0.011502 0.004558 0.000000 0.011205 -0.071225
62 N 5 S -0.034835 0.028105 0.000000 0.033620 0.057174
63 N 5 S 0.192051 -0.080874 0.000000 -0.192385 1.990114
64 N 5 X 0.033516 -0.044833 0.000000 -0.024387 -0.038833
65 N 5 Y -0.004809 -0.000999 0.000000 -0.034137 -0.123339
66 N 5 Z 0.000000 0.000000 -0.351858 0.000000 0.000000
67 N 5 X -0.018367 0.046278 0.000000 0.088194 -0.512754
68 N 5 Y -0.165589 -0.014808 0.000000 0.077212 -0.338829
69 N 5 Z 0.000000 0.000000 -0.629600 0.000000 0.000000
70 N 5 XX -0.003459 0.005135 0.000000 0.005717 0.014745
71 N 5 YY 0.004841 -0.004103 0.000000 -0.009128 0.006754
72 N 5 ZZ -0.001382 -0.001032 0.000000 0.003411 -0.021499
73 N 5 XY 0.007422 0.005470 0.000000 -0.005871 -0.002103
74 N 5 XZ 0.000000 0.000000 0.003925 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 -0.006741 0.000000 0.000000
76 H 6 S 0.014093 0.037628 0.000000 0.001512 0.110608
77 H 6 S -1.239777 1.986555 0.000000 -0.636106 -0.378549
78 H 6 X 0.002023 0.000787 0.000000 0.001738 -0.007013
79 H 6 Y 0.017665 -0.017939 0.000000 0.006964 0.005933
80 H 6 Z 0.000000 0.000000 0.018279 0.000000 0.000000
81 H 7 S -0.015532 -0.044184 0.000000 0.040389 -0.001628
82 H 7 S -0.371630 -0.888377 0.000000 0.152803 0.382177
83 H 7 X -0.013137 -0.016051 0.000000 0.000243 0.008296
84 H 7 Y -0.003538 0.015008 0.000000 0.012353 0.004565
85 H 7 Z 0.000000 0.000000 -0.002420 0.000000 0.000000
86 H 8 S 0.008761 0.023993 0.000000 -0.026110 -0.064306
87 H 8 S 2.176726 0.632089 0.000000 -1.129236 -0.048302
88 H 8 X 0.019194 0.004694 0.000000 -0.002675 0.023448
89 H 8 Y 0.014912 -0.002307 0.000000 0.000174 -0.002031
90 H 8 Z 0.000000 0.000000 -0.017388 0.000000 0.000000
91 H 9 S -0.025232 -0.004987 0.000000 0.021679 -0.013847
92 H 9 S 0.441750 0.601651 0.000000 2.483668 -0.246889
93 H 9 X -0.004842 -0.007781 0.000000 -0.012954 -0.022978
94 H 9 Y 0.011525 0.006865 0.000000 0.019900 -0.008093
95 H 9 Z 0.000000 0.000000 0.024054 0.000000 0.000000
26 27 28 29 30
0.3936 0.4477 0.4626 0.5949 0.6245
A A A A A
1 C 1 S 0.019730 0.046620 -0.105963 -0.055866 -0.082550
2 C 1 S 0.058883 -0.017769 -0.054646 -0.160595 -0.234137
3 C 1 S 0.069710 -1.934362 2.670858 -0.042752 -0.283861
4 C 1 X 0.153736 0.199747 0.013483 0.211724 0.093184
5 C 1 Y -0.015616 0.047616 -0.073396 0.124410 0.193455
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X 1.743642 -1.049147 -1.287662 0.988479 -0.581834
8 C 1 Y -0.045206 1.595034 -1.804795 -0.146197 0.426886
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.027023 -0.003486 0.017761 0.080994 0.100329
11 C 1 YY 0.028232 -0.002563 -0.021168 -0.094709 -0.120999
12 C 1 ZZ -0.001209 0.006049 0.003407 0.013715 0.020670
13 C 1 XY 0.006217 0.051088 0.014374 -0.008842 -0.033831
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.007554 -0.002458 -0.074578 -0.164631 0.013791
17 C 2 S -0.004959 0.140677 -0.127480 -0.129390 -0.141040
18 C 2 S 0.059380 2.365762 1.673500 3.153586 -2.751487
19 C 2 X 0.060804 0.073007 0.030551 -0.159842 -0.251865
20 C 2 Y -0.152895 0.131649 -0.097995 0.039253 0.112480
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X 0.516194 2.252435 1.954933 1.757168 -1.197210
23 C 2 Y -1.195079 -0.223745 -0.491294 1.925092 -1.852259
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.004080 0.050760 -0.016258 -0.086489 -0.008372
26 C 2 YY 0.001216 -0.016150 0.009623 0.006449 -0.038947
27 C 2 ZZ -0.005296 -0.034610 0.006635 0.080040 0.047319
28 C 2 XY 0.029351 0.053042 -0.028591 -0.073277 -0.043302
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 3 S 0.018118 0.063299 -0.016546 0.026963 -0.107774
32 C 3 S 0.012874 0.082018 -0.132366 -0.086327 0.016811
33 C 3 S -0.654513 -1.940226 -1.704362 -3.052469 2.964617
34 C 3 X 0.147006 0.128256 0.084637 0.306285 0.172338
35 C 3 Y 0.049909 0.054177 -0.095293 0.071519 0.122469
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X 0.487723 2.438916 1.879461 0.558264 -1.130879
38 C 3 Y 0.282343 0.170059 0.003442 -2.072324 2.050425
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX -0.003664 -0.017476 -0.030563 0.001993 -0.041928
41 C 3 YY 0.002390 0.011445 -0.012161 -0.075937 -0.046035
42 C 3 ZZ 0.001274 0.006030 0.042724 0.073943 0.087964
43 C 3 XY 0.002828 -0.026943 0.077207 0.045338 0.070523
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 N 4 S -0.056737 -0.009452 0.056448 0.021311 -0.018870
47 N 4 S 0.029785 0.021240 0.013494 0.025903 0.088197
48 N 4 S 1.783324 0.380160 -1.658074 -0.962206 1.134300
49 N 4 X 0.133952 0.043545 -0.144682 0.080990 -0.002440
50 N 4 Y -0.067482 0.028600 -0.174640 0.201280 -0.068588
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 N 4 X 0.646813 0.268522 -1.483699 0.011147 0.211362
53 N 4 Y -0.251364 -0.065240 -0.553957 1.243873 -0.774796
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 N 4 XX 0.035427 -0.024084 -0.025684 -0.067716 -0.076451
56 N 4 YY -0.012479 0.041299 -0.018322 0.008753 0.045169
57 N 4 ZZ -0.022948 -0.017215 0.044006 0.058964 0.031282
58 N 4 XY -0.022127 -0.041426 -0.006701 0.018422 0.034765
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S 0.038657 -0.053789 0.050735 -0.016602 0.018595
62 N 5 S -0.057441 -0.053714 -0.014465 0.014977 -0.046248
63 N 5 S -1.245402 1.329745 -1.445848 0.848383 -0.894682
64 N 5 X 0.018306 -0.047897 0.016413 -0.081947 -0.055440
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66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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0.7925 0.8182 0.8323 0.9091 0.9349
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0.9561 1.0044 1.0434 1.0781 1.0991
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1.4756 1.5612 1.6864 1.7439 1.7822
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66 67 68 69 70
1.9597 2.0578 2.0763 2.1014 2.1416
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2.1749 2.2121 2.2585 2.4085 2.4155
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66 N 5 Z 0.000000 0.051713 0.000000 0.000000 -0.012478
67 N 5 X 0.346476 0.000000 0.353914 0.152121 0.000000
68 N 5 Y 0.518358 0.000000 0.382950 -1.018215 0.000000
69 N 5 Z 0.000000 -0.306177 0.000000 0.000000 -0.090620
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76 77 78 79 80
2.4753 2.5809 2.6088 2.6571 2.7503
A A A A A
1 C 1 S -0.077160 0.008745 0.008828 0.000000 0.000000
2 C 1 S -0.188685 -0.029423 0.005606 0.000000 0.000000
3 C 1 S -1.142730 -0.364081 -0.123593 0.000000 0.000000
4 C 1 X 0.406152 0.096817 -0.128664 0.000000 0.000000
5 C 1 Y 0.591290 -0.227694 0.683847 0.000000 0.000000
6 C 1 Z 0.000000 0.000000 0.000000 0.093982 -0.059966
7 C 1 X 0.723429 1.231805 0.505798 0.000000 0.000000
8 C 1 Y 0.511141 -0.335584 0.044032 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.000000 0.165236 -0.092180
10 C 1 XX -0.226162 0.139777 -0.166849 0.000000 0.000000
11 C 1 YY 0.101969 -0.268486 0.106704 0.000000 0.000000
12 C 1 ZZ 0.124193 0.128709 0.060146 0.000000 0.000000
13 C 1 XY -0.313435 0.745404 0.787290 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.324621 0.562449
15 C 1 YZ 0.000000 0.000000 0.000000 -0.363615 0.340245
16 C 2 S -0.034154 0.190425 0.084914 0.000000 0.000000
17 C 2 S -0.030992 0.509616 0.195450 0.000000 0.000000
18 C 2 S 0.580949 1.719326 1.308765 0.000000 0.000000
19 C 2 X -0.180943 -0.038319 -0.112022 0.000000 0.000000
20 C 2 Y -0.497232 0.308378 0.188693 0.000000 0.000000
21 C 2 Z 0.000000 0.000000 0.000000 -0.080479 -0.054414
22 C 2 X -0.051953 -0.370346 0.099316 0.000000 0.000000
23 C 2 Y -0.323111 1.145863 0.750134 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.000000 -0.136357 -0.027871
25 C 2 XX 0.648214 0.131296 -0.067956 0.000000 0.000000
26 C 2 YY -0.485496 0.313580 0.068541 0.000000 0.000000
27 C 2 ZZ -0.162718 -0.444876 -0.000585 0.000000 0.000000
28 C 2 XY -0.259745 -0.375629 0.026936 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 -0.483752 -0.329806
30 C 2 YZ 0.000000 0.000000 0.000000 -0.410880 0.075592
31 C 3 S -0.107225 -0.179144 0.019951 0.000000 0.000000
32 C 3 S -0.259760 -0.449548 0.041185 0.000000 0.000000
33 C 3 S -0.336890 -1.094466 -0.808603 0.000000 0.000000
34 C 3 X 0.292651 -0.072192 0.080586 0.000000 0.000000
35 C 3 Y -0.055182 0.306479 -0.757691 0.000000 0.000000
36 C 3 Z 0.000000 0.000000 0.000000 0.127466 -0.027286
37 C 3 X 0.298974 -0.635480 0.083178 0.000000 0.000000
38 C 3 Y -0.146818 -0.404979 -0.944602 0.000000 0.000000
39 C 3 Z 0.000000 0.000000 0.000000 0.218506 -0.047700
40 C 3 XX -0.039575 -0.363379 0.179680 0.000000 0.000000
41 C 3 YY -0.136184 0.038783 -0.139937 0.000000 0.000000
42 C 3 ZZ 0.175759 0.324597 -0.039743 0.000000 0.000000
43 C 3 XY -0.190747 -0.190423 -0.381845 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 -0.310643 -0.392968
45 C 3 YZ 0.000000 0.000000 0.000000 0.664600 -0.325566
46 N 4 S -0.363845 -0.082595 0.138346 0.000000 0.000000
47 N 4 S -0.720745 -0.253530 0.288144 0.000000 0.000000
48 N 4 S 1.749760 -0.868060 -0.528760 0.000000 0.000000
49 N 4 X 0.455863 -0.248455 -0.249133 0.000000 0.000000
50 N 4 Y -0.289301 -0.115003 -0.058557 0.000000 0.000000
51 N 4 Z 0.000000 0.000000 0.000000 0.034786 0.014805
52 N 4 X 1.674775 0.603878 -0.460729 0.000000 0.000000
53 N 4 Y -0.007138 1.968855 1.384478 0.000000 0.000000
54 N 4 Z 0.000000 0.000000 0.000000 0.036588 0.118598
55 N 4 XX 0.312724 0.192710 0.034119 0.000000 0.000000
56 N 4 YY 0.142556 -0.486224 -0.065843 0.000000 0.000000
57 N 4 ZZ -0.455280 0.293514 0.031724 0.000000 0.000000
58 N 4 XY 0.068851 0.079806 0.119880 0.000000 0.000000
59 N 4 XZ 0.000000 0.000000 0.000000 0.309191 0.845555
60 N 4 YZ 0.000000 0.000000 0.000000 -0.231938 0.191836
61 N 5 S 0.029857 0.284282 -0.103453 0.000000 0.000000
62 N 5 S 0.084719 0.624385 -0.130252 0.000000 0.000000
63 N 5 S 0.162395 -0.440558 1.642629 0.000000 0.000000
64 N 5 X -0.021109 -0.312636 -0.236629 0.000000 0.000000
65 N 5 Y -0.129049 0.237510 0.194646 0.000000 0.000000
66 N 5 Z 0.000000 0.000000 0.000000 -0.024275 -0.003887
67 N 5 X -0.150756 0.371281 -0.815838 0.000000 0.000000
68 N 5 Y -0.004315 -1.213307 -0.703833 0.000000 0.000000
69 N 5 Z 0.000000 0.000000 0.000000 -0.487524 0.160683
70 N 5 XX -0.003768 -0.227257 0.505477 0.000000 0.000000
71 N 5 YY 0.077707 0.148926 0.160528 0.000000 0.000000
72 N 5 ZZ -0.073939 0.078331 -0.666005 0.000000 0.000000
73 N 5 XY -0.007489 0.002159 0.132023 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.886778 -0.241017
75 N 5 YZ 0.000000 0.000000 0.000000 0.009898 -0.679388
76 H 6 S -0.195888 0.272826 -0.449036 0.000000 0.000000
77 H 6 S -0.289588 0.152629 -0.130832 0.000000 0.000000
78 H 6 X 0.090136 -0.650274 -0.390109 0.000000 0.000000
79 H 6 Y 0.430471 -0.187577 0.640117 0.000000 0.000000
80 H 6 Z 0.000000 0.000000 0.000000 0.124035 -0.208925
81 H 7 S 0.459547 0.038736 -0.453641 0.000000 0.000000
82 H 7 S 0.611011 -0.011862 -0.319149 0.000000 0.000000
83 H 7 X 0.583943 0.022491 -0.359484 0.000000 0.000000
84 H 7 Y -0.450027 -0.215898 0.051257 0.000000 0.000000
85 H 7 Z 0.000000 0.000000 0.000000 0.187320 0.307796
86 H 8 S -0.280422 -0.134348 -0.076320 0.000000 0.000000
87 H 8 S -0.334414 -0.108087 0.075317 0.000000 0.000000
88 H 8 X -0.158183 -0.077595 -0.049066 0.000000 0.000000
89 H 8 Y -0.533000 -0.254098 -0.091777 0.000000 0.000000
90 H 8 Z 0.000000 0.000000 0.000000 -0.340461 -0.102450
91 H 9 S -0.053075 0.349861 -0.550079 0.000000 0.000000
92 H 9 S -0.096963 0.355971 -0.378156 0.000000 0.000000
93 H 9 X -0.154220 -0.184602 0.229705 0.000000 0.000000
94 H 9 Y -0.102026 0.558223 -0.603426 0.000000 0.000000
95 H 9 Z 0.000000 0.000000 0.000000 0.369135 -0.019909
81 82 83 84 85
2.7754 2.7824 2.8613 2.9268 3.0350
A A A A A
1 C 1 S -0.029136 0.000000 -0.186976 -0.204536 -0.170537
2 C 1 S -0.064594 0.000000 -0.388708 -0.589410 -0.433073
3 C 1 S -0.125251 0.000000 -1.035577 -2.350567 -0.817439
4 C 1 X -0.542272 0.000000 -0.214535 0.137305 -0.265712
5 C 1 Y 0.067878 0.000000 -0.064008 -0.507226 -0.469865
6 C 1 Z 0.000000 0.129948 0.000000 0.000000 0.000000
7 C 1 X -0.774070 0.000000 0.014608 0.408685 -0.365353
8 C 1 Y -0.057953 0.000000 0.433735 0.339629 -0.114049
9 C 1 Z 0.000000 0.120354 0.000000 0.000000 0.000000
10 C 1 XX -0.041131 0.000000 0.291190 -0.166243 0.599654
11 C 1 YY -0.008616 0.000000 -0.368415 -0.570977 -0.905174
12 C 1 ZZ 0.049747 0.000000 0.077225 0.737221 0.305520
13 C 1 XY 0.127968 0.000000 0.122881 -0.004968 -0.080921
14 C 1 XZ 0.000000 0.323102 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 -0.570504 0.000000 0.000000 0.000000
16 C 2 S -0.177369 0.000000 -0.314772 -0.057904 0.089025
17 C 2 S -0.279532 0.000000 -0.714156 -0.168827 0.245087
18 C 2 S 2.832328 0.000000 0.078950 -0.902061 0.243097
19 C 2 X -0.685885 0.000000 0.456004 0.000334 -0.147293
20 C 2 Y -0.270613 0.000000 0.431621 -0.521089 0.013081
21 C 2 Z 0.000000 0.072471 0.000000 0.000000 0.000000
22 C 2 X 1.114211 0.000000 0.557038 -0.187721 -0.288390
23 C 2 Y -0.044501 0.000000 0.351053 -0.482861 0.147163
24 C 2 Z 0.000000 0.026053 0.000000 0.000000 0.000000
25 C 2 XX -0.474659 0.000000 -0.340287 -0.070551 0.068318
26 C 2 YY 0.899914 0.000000 0.070723 -0.047797 0.119146
27 C 2 ZZ -0.425255 0.000000 0.269564 0.118348 -0.187463
28 C 2 XY 0.127014 0.000000 -0.750996 0.332287 0.056710
29 C 2 XZ 0.000000 0.045860 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.504877 0.000000 0.000000 0.000000
31 C 3 S 0.268869 0.000000 -0.135904 -0.061039 0.099596
32 C 3 S 0.504575 0.000000 -0.359935 -0.158349 0.337586
33 C 3 S -2.240774 0.000000 -1.638597 -0.010103 1.565298
34 C 3 X -0.379311 0.000000 -0.362109 -0.227227 0.532264
35 C 3 Y 0.136043 0.000000 0.158253 -0.450704 -0.413940
36 C 3 Z 0.000000 -0.030766 0.000000 0.000000 0.000000
37 C 3 X 1.259001 0.000000 0.190510 -0.362344 0.209244
38 C 3 Y -0.155533 0.000000 -0.441782 -0.039338 -0.031516
39 C 3 Z 0.000000 0.014002 0.000000 0.000000 0.000000
40 C 3 XX 0.465311 0.000000 0.275229 -0.128383 -0.141251
41 C 3 YY -0.747355 0.000000 -0.536475 0.071676 0.659996
42 C 3 ZZ 0.282044 0.000000 0.261246 0.056707 -0.518745
43 C 3 XY -0.582738 0.000000 -0.015127 -0.190613 -0.457229
44 C 3 XZ 0.000000 -0.113479 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 -0.232530 0.000000 0.000000 0.000000
46 N 4 S 0.050931 0.000000 -0.213093 -0.348400 0.048719
47 N 4 S 0.047291 0.000000 -0.505114 -0.619361 0.015220
48 N 4 S -1.300583 0.000000 -0.305888 2.893686 -1.480071
49 N 4 X -0.031511 0.000000 0.344759 -0.053716 0.323336
50 N 4 Y 0.351899 0.000000 -0.148862 0.034481 -0.270331
51 N 4 Z 0.000000 -0.004046 0.000000 0.000000 0.000000
52 N 4 X -0.840566 0.000000 0.713801 0.734218 0.286074
53 N 4 Y -0.077628 0.000000 -0.237708 -0.225802 -0.107490
54 N 4 Z 0.000000 -0.071514 0.000000 0.000000 0.000000
55 N 4 XX -0.194484 0.000000 -0.397792 0.091088 -0.181079
56 N 4 YY -0.014688 0.000000 0.141346 0.571371 -0.330988
57 N 4 ZZ 0.209172 0.000000 0.256446 -0.662459 0.512067
58 N 4 XY -0.190614 0.000000 0.077994 0.244746 0.319133
59 N 4 XZ 0.000000 -0.497641 0.000000 0.000000 0.000000
60 N 4 YZ 0.000000 0.713999 0.000000 0.000000 0.000000
61 N 5 S 0.040073 0.000000 -0.302744 -0.113518 -0.023648
62 N 5 S 0.155582 0.000000 -0.569081 -0.177542 -0.059998
63 N 5 S 1.027620 0.000000 2.169794 1.404757 -0.067864
64 N 5 X -0.212021 0.000000 -0.038889 -0.167555 0.027197
65 N 5 Y -0.368283 0.000000 -0.065288 0.079308 -0.070826
66 N 5 Z 0.000000 -0.029705 0.000000 0.000000 0.000000
67 N 5 X -0.511978 0.000000 -0.966706 -0.343332 -0.121559
68 N 5 Y 0.753809 0.000000 -0.285690 -0.335860 0.606280
69 N 5 Z 0.000000 -0.196021 0.000000 0.000000 0.000000
70 N 5 XX 0.077047 0.000000 0.484550 -0.186367 0.298962
71 N 5 YY 0.193954 0.000000 -0.006391 0.544295 -0.314237
72 N 5 ZZ -0.271001 0.000000 -0.478158 -0.357929 0.015274
73 N 5 XY -0.252872 0.000000 0.197251 0.140564 -0.387060
74 N 5 XZ 0.000000 0.436973 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 -0.587156 0.000000 0.000000 0.000000
76 H 6 S 0.049508 0.000000 0.355026 0.983731 0.995382
77 H 6 S 0.098932 0.000000 -0.009461 0.355612 0.235514
78 H 6 X 0.127134 0.000000 -0.130514 -0.221466 -0.099424
79 H 6 Y -0.044832 0.000000 -0.322703 -0.946146 -0.772411
80 H 6 Z 0.000000 0.248836 0.000000 0.000000 0.000000
81 H 7 S -0.103868 0.000000 0.854399 -0.243994 0.889624
82 H 7 S -0.142988 0.000000 0.343014 0.061351 0.210173
83 H 7 X -0.082118 0.000000 0.592932 -0.167677 0.676145
84 H 7 Y -0.040466 0.000000 -0.489505 0.043253 -0.198846
85 H 7 Z 0.000000 -0.392312 0.000000 0.000000 0.000000
86 H 8 S -0.594206 0.000000 1.072988 -0.201589 -0.264100
87 H 8 S -0.110084 0.000000 0.400383 -0.110720 -0.131014
88 H 8 X -0.845661 0.000000 0.668864 -0.236027 -0.158167
89 H 8 Y -0.049079 0.000000 0.693170 0.040440 -0.184367
90 H 8 Z 0.000000 0.193885 0.000000 0.000000 0.000000
91 H 9 S 0.155543 0.000000 0.520876 -0.129268 -1.097341
92 H 9 S -0.028560 0.000000 0.108277 0.036369 -0.358105
93 H 9 X -0.598921 0.000000 -0.469762 0.204662 0.497907
94 H 9 Y -0.118261 0.000000 0.367881 -0.056357 -0.741838
95 H 9 Z 0.000000 -0.073965 0.000000 0.000000 0.000000
86 87 88 89 90
3.0568 3.1333 3.2077 3.5290 3.7995
A A A A A
1 C 1 S -0.007130 -0.351908 -0.075559 -0.134474 -0.039578
2 C 1 S -0.008953 -0.825405 -0.182743 -0.323335 -0.148330
3 C 1 S -0.432945 -1.173499 -0.800130 -0.700293 -1.058915
4 C 1 X -0.565779 -0.092811 -0.505725 0.165460 -0.067924
5 C 1 Y -0.135497 0.670719 0.235206 -0.232105 -0.218574
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.256437 -0.307612 -0.396993 0.066651 0.289212
8 C 1 Y 0.023948 0.365646 0.262450 0.017625 -0.114037
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX 0.069515 -0.452933 0.075789 0.703295 0.560129
11 C 1 YY -0.167778 0.259001 -0.178588 -0.911418 -0.871493
12 C 1 ZZ 0.098263 0.193932 0.102798 0.208123 0.311364
13 C 1 XY -0.143355 -0.167432 0.996938 -0.284641 -0.293422
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.175859 0.173900 -0.022288 0.010182 -0.076454
17 C 2 S 0.469624 0.362353 -0.124742 0.109751 -0.259733
18 C 2 S 2.976893 -0.107305 -1.023579 0.755250 -1.902429
19 C 2 X 0.101584 0.297575 0.224037 -0.385324 0.169051
20 C 2 Y -0.190698 0.330184 -0.396339 -0.127359 0.186399
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X 0.877509 -0.018653 -0.297681 0.158201 -0.093039
23 C 2 Y 1.037821 0.040830 -0.775013 -0.597278 -0.050281
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.991982 -0.362366 0.429776 0.282873 -0.346754
26 C 2 YY -0.508532 0.259090 -0.588044 0.057592 -0.124559
27 C 2 ZZ -0.483450 0.103276 0.158268 -0.340465 0.471313
28 C 2 XY 0.193366 -0.038851 0.117043 1.056121 -1.272574
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 3 S -0.315552 0.098030 -0.009772 -0.110483 0.008238
32 C 3 S -0.763034 0.172445 0.053884 -0.272660 0.107464
33 C 3 S -2.924559 -0.385989 1.333948 -1.003538 1.361715
34 C 3 X 0.220095 -0.187764 0.334806 -0.183521 0.114866
35 C 3 Y -0.150334 0.361510 0.470022 0.337064 -0.114768
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X 0.431658 0.263573 0.128971 0.296922 -0.395023
38 C 3 Y -1.196258 -0.054495 0.915582 0.551720 0.235969
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX -0.583140 -0.387015 -0.241467 0.439844 -0.009831
41 C 3 YY 0.155722 0.179258 0.353664 -0.726707 0.364089
42 C 3 ZZ 0.427419 0.207757 -0.112197 0.286863 -0.354259
43 C 3 XY 0.376884 0.384499 0.553795 1.233609 -0.881195
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 N 4 S 0.447902 -0.040182 -0.207732 -0.130867 -0.086196
47 N 4 S 0.901273 -0.047988 -0.392993 -0.224652 -0.075623
48 N 4 S -2.061504 0.668351 1.313914 1.143491 2.072544
49 N 4 X 0.048042 0.054757 -0.302369 -0.240265 -0.333448
50 N 4 Y -0.188819 0.261090 -0.243008 0.006168 0.182070
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 N 4 X -0.618313 0.273836 0.147476 -0.107695 -0.338547
53 N 4 Y 0.731139 0.196520 -0.518063 -0.371679 0.295039
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 N 4 XX -0.279589 0.682101 -0.581068 0.479556 0.898800
56 N 4 YY -0.032915 -0.495059 0.816631 -0.234661 -0.397294
57 N 4 ZZ 0.312504 -0.187043 -0.235563 -0.244895 -0.501506
58 N 4 XY -0.527070 0.486322 -0.392591 -0.041290 -1.176342
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S -0.511688 -0.308896 0.190541 -0.086833 0.000376
62 N 5 S -0.999378 -0.597197 0.384092 -0.186492 0.011646
63 N 5 S 2.813644 1.592817 -0.561286 -0.030695 -0.089573
64 N 5 X 0.085358 0.073998 -0.206681 -0.059795 -0.015828
65 N 5 Y 0.052215 0.114236 0.392210 -0.001627 -0.152963
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 N 5 X -0.845262 -0.650147 -0.030266 -0.406531 -0.068478
68 N 5 Y -0.504908 0.858941 1.198636 0.139734 -0.081009
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
70 N 5 XX 0.053503 0.120886 0.330292 0.842787 0.150772
71 N 5 YY 0.461495 0.243323 -0.416470 -0.821666 -0.091001
72 N 5 ZZ -0.514999 -0.364209 0.086178 -0.021121 -0.059771
73 N 5 XY -0.014900 -0.839481 -0.933319 0.293698 -0.040200
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 H 6 S 0.255002 -0.123479 0.011014 0.801522 0.838951
77 H 6 S 0.123212 -0.034641 0.000888 0.108488 0.208101
78 H 6 X 0.205379 0.217854 -0.392853 -0.117651 -0.016889
79 H 6 Y -0.240730 0.092458 0.061357 -0.505090 -0.492585
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
81 H 7 S -0.154615 -0.158445 -0.116522 -0.439264 -1.523432
82 H 7 S -0.171966 -0.072917 -0.004408 -0.009106 -0.187431
83 H 7 X -0.208487 -0.023490 -0.231149 -0.143416 -0.850579
84 H 7 Y -0.136622 0.287922 -0.213570 0.366632 0.416529
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
86 H 8 S -0.573175 0.210798 -0.076543 -1.008438 1.210169
87 H 8 S 0.129312 0.118843 -0.151879 -0.219563 0.217382
88 H 8 X -0.130577 0.070048 0.134294 -0.486728 0.567338
89 H 8 Y -0.694104 0.257192 -0.103582 -0.392510 0.425453
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 9 S 0.394578 0.331342 0.200607 1.221025 -0.762864
92 H 9 S -0.120774 0.088169 0.161383 0.257088 0.009933
93 H 9 X 0.080840 0.026986 0.061480 -0.450273 0.159077
94 H 9 Y 0.512309 0.426638 0.183973 0.578395 -0.466257
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.03 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 88.77%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00368 1.87052
2 C 1 S 0.67479 0.48739
3 C 1 S 0.33665 0.27018
4 C 1 X 0.66305 0.59219
5 C 1 Y 0.74601 0.65681
6 C 1 Z 0.55855 0.51736
7 C 1 X 0.09649 0.25308
8 C 1 Y 0.12254 0.31774
9 C 1 Z 0.39741 0.43414
10 C 1 XX 0.00661 0.20700
11 C 1 YY 0.05734 0.21984
12 C 1 ZZ 0.03886 0.08140
13 C 1 XY 0.03166 0.07684
14 C 1 XZ 0.01223 0.07255
15 C 1 YZ 0.00000 0.01902
16 C 2 S 2.00396 1.86974
17 C 2 S 0.65658 0.47952
18 C 2 S 0.40779 0.27617
19 C 2 X 0.76378 0.67479
20 C 2 Y 0.63632 0.56846
21 C 2 Z 0.60386 0.55530
22 C 2 X 0.18715 0.32644
23 C 2 Y 0.11794 0.27226
24 C 2 Z 0.47828 0.49370
25 C 2 XX 0.00581 0.20125
26 C 2 YY 0.03584 0.18816
27 C 2 ZZ 0.02955 0.08571
28 C 2 XY 0.01421 0.07543
29 C 2 XZ 0.01705 0.02888
30 C 2 YZ 0.00000 0.04247
31 C 3 S 2.00402 1.86984
32 C 3 S 0.65838 0.48145
33 C 3 S 0.42666 0.27511
34 C 3 X 0.72335 0.64376
35 C 3 Y 0.69937 0.61907
36 C 3 Z 0.57570 0.52556
37 C 3 X 0.13024 0.30214
38 C 3 Y 0.17052 0.31006
39 C 3 Z 0.45602 0.47906
40 C 3 XX 0.00544 0.19526
41 C 3 YY 0.03532 0.19963
42 C 3 ZZ 0.03462 0.08457
43 C 3 XY 0.01713 0.08252
44 C 3 XZ 0.01300 0.03785
45 C 3 YZ 0.00000 0.02425
46 N 4 S 2.00376 1.88825
47 N 4 S 0.72563 0.51931
48 N 4 S 0.67184 0.32286
49 N 4 X 0.77372 0.68455
50 N 4 Y 0.77433 0.69465
51 N 4 Z 0.88555 0.82722
52 N 4 X 0.30625 0.41896
53 N 4 Y 0.35772 0.41315
54 N 4 Z 0.69537 0.63811
55 N 4 XX 0.00277 0.18029
56 N 4 YY 0.01245 0.17063
57 N 4 ZZ 0.01362 0.11394
58 N 4 XY 0.00392 0.03513
59 N 4 XZ 0.00902 0.00750
60 N 4 YZ 0.00000 0.01914
61 N 5 S 2.00363 1.89458
62 N 5 S 0.77328 0.56319
63 N 5 S 0.78536 0.40434
64 N 5 X 0.92510 0.87357
65 N 5 Y 0.71960 0.64869
66 N 5 Z 0.64136 0.58930
67 N 5 X 0.60621 0.60187
68 N 5 Y 0.30928 0.40316
69 N 5 Z 0.53906 0.55643
70 N 5 XX 0.00541 0.16959
71 N 5 YY 0.00751 0.18478
72 N 5 ZZ 0.01982 0.14692
73 N 5 XY 0.00871 0.03779
74 N 5 XZ 0.00753 0.00906
75 N 5 YZ 0.00000 0.01738
76 H 6 S 0.75906 0.60203
77 H 6 S 0.15879 0.24558
78 H 6 X 0.00346 0.01120
79 H 6 Y 0.02341 0.04451
80 H 6 Z 0.00610 0.01903
81 H 7 S 0.72302 0.55914
82 H 7 S 0.09465 0.18208
83 H 7 X 0.03113 0.05264
84 H 7 Y 0.01296 0.03078
85 H 7 Z 0.01421 0.04435
86 H 8 S 0.75376 0.58670
87 H 8 S 0.16997 0.24740
88 H 8 X 0.01433 0.02906
89 H 8 Y 0.01233 0.02575
90 H 8 Z 0.00739 0.02245
91 H 9 S 0.76167 0.59625
92 H 9 S 0.17895 0.24840
93 H 9 X 0.00898 0.02024
94 H 9 Y 0.01759 0.03371
95 H 9 Z 0.00668 0.01989
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.5637683
2 -0.1295318 4.7913316
3 -0.1659506 0.6264028 4.6346753
4 0.4604715 0.4079883 -0.0809772 6.1857435
5 0.6087449 -0.0932167 0.5175522 -0.0816289 6.4280603
6 0.4250768 0.0035562 0.0031309 -0.0290207 -0.0170414
7 -0.0254522 -0.0270774 0.0068390 0.3954154 0.0044003
8 0.0038985 0.4198639 -0.0235292 -0.0249205 0.0035809
9 0.0048318 -0.0412020 0.4316174 0.0028867 -0.0185761
6 7 8 9
6 0.5679321
7 -0.0024487 0.5272638
8 -0.0001455 -0.0028260 0.5829006
9 -0.0002169 -0.0001514 -0.0010494 0.5957347
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.745857 0.254143 6.076065 -0.076065
2 C 5.958115 0.041885 6.138270 -0.138270
3 C 5.949761 0.050239 6.130133 -0.130133
4 N 7.235958 -0.235958 6.933690 0.066310
5 N 7.351875 -0.351875 7.100656 -0.100656
6 H 0.950823 0.049177 0.922346 0.077654
7 H 0.875963 0.124037 0.868984 0.131016
8 H 0.957773 0.042227 0.911362 0.088638
9 H 0.973875 0.026125 0.918494 0.081506
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.02 2.58 0.15 0.00 0.00 0.00 0.00 5.75
2 C 3.07 2.79 0.10 0.00 0.00 0.00 0.00 5.96
3 C 3.09 2.76 0.11 0.00 0.00 0.00 0.00 5.95
4 N 3.40 3.79 0.04 0.00 0.00 0.00 0.00 7.24
5 N 3.56 3.74 0.05 0.00 0.00 0.00 0.00 7.35
6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
7 H 0.82 0.06 0.00 0.00 0.00 0.00 0.00 0.88
8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
-------------------------------
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 2.204 0.062 1 4 1.361 1.230 1 5 1.313 1.678
1 6 1.075 0.988 2 3 1.368 1.653 2 4 1.376 1.152
2 8 1.073 0.987 3 5 1.378 1.335 3 9 1.074 0.998
4 7 1.003 0.969
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.956 3.956 0.000
2 C 3.860 3.860 0.000
3 C 4.013 4.013 0.000
4 N 3.430 3.430 -0.000
5 N 3.086 3.086 0.000
6 H 0.998 0.998 0.000
7 H 1.002 1.002 0.000
8 H 0.995 0.995 0.000
9 H 1.002 1.002 -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)
-3.742935 0.779573 0.000000 3.823257
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 87.59%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CC(Q)
TOTAL NUMBER OF MOS = 90
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 = 90
TOTAL NUMBER OF MOLECULAR ORBITALS = 90
TOTAL NUMBER OF ATOMIC ORBITALS = 95
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 = -265.1721525118
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 36927317
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3473715
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 3.22 TOTAL CPU TIME = 5.8 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 93.66%
-----------------------
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 27277104 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS.
3473715 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
2356 [IJ|KL] TYPE, 45843 [AJ|KL] TYPE,
127107 [AB|IJ] TYPE, 230517 [IA|BJ] TYPE,
1280934 [AB|CI] TYPE, 1786958 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 0.97 TOTAL CPU TIME = 6.7 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 94.39%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.7198541651 CONV.: 1.0353E-02
ITER: 2 CCSD CORR. ENERGY: -0.7356051232 CONV.: -7.0705E-03
ITER: 3 CCSD CORR. ENERGY: -0.7370704740 CONV.: -1.8645E-03
ITER: 4 CCSD CORR. ENERGY: -0.7384948127 CONV.: -1.7490E-02
ITER: 5 CCSD CORR. ENERGY: -0.7385340711 CONV.: -1.7366E-02
ITER: 6 CCSD CORR. ENERGY: -0.7392449602 CONV.: -1.5200E-02
ITER: 7 CCSD CORR. ENERGY: -0.7420218436 CONV.: -6.5066E-03
ITER: 8 CCSD CORR. ENERGY: -0.7439425423 CONV.: -7.8623E-04
ITER: 9 CCSD CORR. ENERGY: -0.7441742602 CONV.: 1.4551E-04
ITER: 10 CCSD CORR. ENERGY: -0.7441983339 CONV.: -5.7068E-05
ITER: 11 CCSD CORR. ENERGY: -0.7441964684 CONV.: 2.5846E-05
ITER: 12 CCSD CORR. ENERGY: -0.7441997494 CONV.: -1.0046E-05
ITER: 13 CCSD CORR. ENERGY: -0.7441987585 CONV.: -4.9462E-06
ITER: 14 CCSD CORR. ENERGY: -0.7441987103 CONV.: -1.4222E-06
ITER: 15 CCSD CORR. ENERGY: -0.7441988147 CONV.: -7.6107E-07
ITER: 16 CCSD CORR. ENERGY: -0.7441988315 CONV.: -2.8237E-07
ITER: 17 CCSD CORR. ENERGY: -0.7441988554 CONV.: -9.9282E-08
ITER: 18 CCSD CORR. ENERGY: -0.7441988555 CONV.: -9.9282E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.7204299201
CCSD CORRELATION ENERGY: -0.7441988555
T1 DIAGNOSTIC = 0.01235675
NORM OF THE T1 VECTOR= 0.06300730
NORM OF THE T2 VECTOR= 0.46922215
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS -0.022301 FOR I= 18 -> A= 34
T1 AMPLITUDE IS -0.019236 FOR I= 18 -> A= 20
T1 AMPLITUDE IS 0.018968 FOR I= 14 -> A= 20
T1 AMPLITUDE IS 0.015835 FOR I= 17 -> A= 20
T1 AMPLITUDE IS 0.014117 FOR I= 16 -> A= 19
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.076488 FOR I,J= 18 18 -> A,B= 20 20
T2 AMPLITUDE IS -0.054129 FOR I,J= 18 18 -> A,B= 23 23
T2 AMPLITUDE IS -0.053419 FOR I,J= 17 17 -> A,B= 23 23
T2 AMPLITUDE IS -0.046136 FOR I,J= 17 17 -> A,B= 20 20
T2 AMPLITUDE IS -0.035388 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 = 29.95 TOTAL CPU TIME = 36.7 ( 0.6 MIN)
TOTAL WALL CLOCK TIME= 37.3 SECONDS, CPU UTILIZATION IS 98.39%
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 7510968 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 6102504 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 10954728 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6260688 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6418872 WORDS.
MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6259752 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6417936 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2126376 WORDS.
MEMORY USAGE BY RANK1: 3001536 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY T2HPT2: 7884864 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY T2PPT2: 7008768 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY T2HHT3: 4469041 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY T2WWT3: 8854696 NEEDED, 39999915 AVAILABLE
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.11389248 WORDS
SUMMARY OF RESULTS
REFERENCE ENERGY: -224.8353567250
MBPT(2) ENERGY: -225.5557866451 CORR.E= -0.7204299201
CCSD ENERGY: -225.5795555805 CORR.E= -0.7441988555
CCSD[T] ENERGY: -225.6108278651 CORR.E= -0.7754711401
CCSD(T) ENERGY: -225.6098793518 CORR.E= -0.7745226269
R-CCSD[T] ENERGY: -225.6039712374 CORR.E= -0.7686145124
R-CCSD(T) ENERGY: -225.6032078455 CORR.E= -0.7678511205
CR-CCSD[T] ENERGY: -225.6014738193 CORR.E= -0.7661170944
CR-CCSD(T) ENERGY: -225.6007786664 CORR.E= -0.7654219414
R-CCSD[T] DENOMINATOR 1.2808291299
R-CCSD(T) DENOMINATOR 1.2820662795
CCSD(TQ),B ENERGY: -225.6104275857 CORR.E= -0.7750708607
R1-CCSD(TQ),A ENERGY: -225.6030313956 CORR.E= -0.7676746706
R1-CCSD(TQ),B ENERGY: -225.6030424564 CORR.E= -0.7676857314
R2-CCSD(TQ),A ENERGY: -225.6035079574 CORR.E= -0.7681512324
R2-CCSD(TQ),B ENERGY: -225.6033739243 CORR.E= -0.7680171993
CR-CCSD(TQ),A ENERGY: -225.6035072311 CORR.E= -0.7681505061
CR-CCSD(TQ),B ENERGY: -225.6034011970 CORR.E= -0.7680444720
CCSD(TQ),A DENOMINATOR 1.3126580337
CCSD(TQ),B DENOMINATOR 1.3144364231
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -225.6034011970
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
STEP CPU TIME = 539.23 TOTAL CPU TIME = 575.9 ( 9.6 MIN)
TOTAL WALL CLOCK TIME= 578.1 SECONDS, CPU UTILIZATION IS 99.63%
36927317 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:05:06 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 544.962 + 30.951 = 575.914
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-6.local were:
-rw-rw-r-- 1 scemama scemama 140266 Jul 26 15:55 /state/partition1/1174823/imidazole.dat
-rw-rw-r-- 1 scemama scemama 1004 Jul 26 15:55 /state/partition1/1174823/imidazole.F05
-rw-rw-r-- 1 scemama scemama 64085696 Jul 26 15:55 /state/partition1/1174823/imidazole.F08
-rw-rw-r-- 1 scemama scemama 41792960 Jul 26 15:55 /state/partition1/1174823/imidazole.F09
-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:05 /state/partition1/1174823/imidazole.F10
-rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:01 /state/partition1/1174823/imidazole.F41
-rw-rw-r-- 1 scemama scemama 41472 Jul 26 16:01 /state/partition1/1174823/imidazole.F42
-rw-rw-r-- 1 scemama scemama 2368963584 Jul 26 16:04 /state/partition1/1174823/imidazole.F43
-rw-rw-r-- 1 scemama scemama 227388000 Jul 26 16:01 /state/partition1/1174823/imidazole.F61
-rw-rw-r-- 1 scemama scemama 7642624 Jul 26 15:56 /state/partition1/1174823/imidazole.F70
-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 15:56 /state/partition1/1174823/imidazole.F71
-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 15:55 /state/partition1/1174823/imidazole.F72
-rw-rw-r-- 1 scemama scemama 29952 Jul 26 15:56 /state/partition1/1174823/imidazole.F73
-rw-rw-r-- 1 scemama scemama 49061376 Jul 26 15:56 /state/partition1/1174823/imidazole.F74
-rw-rw-r-- 1 scemama scemama 2639609856 Jul 26 15:56 /state/partition1/1174823/imidazole.F75
-rw-rw-r-- 1 scemama scemama 5061888 Jul 26 15:56 /state/partition1/1174823/imidazole.F76
-rw-rw-r-- 1 scemama scemama 155271168 Jul 26 15:56 /state/partition1/1174823/imidazole.F77
-rw-rw-r-- 1 scemama scemama 56070144 Jul 26 16:01 /state/partition1/1174823/imidazole.F79
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 15:56 /state/partition1/1174823/imidazole.F85
-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:01 /state/partition1/1174823/imidazole.F86
Reference in New Issue Copy Permalink