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----- GAMESS execution script 'rungms' -----
This job is running on host firzens
under operating system Linux at Mon Aug 14 12:07:44 IST 2017
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda11 254243428 112976856 128328692 47% /
GAMESS temporary binary files will be written to /scr/sagar
GAMESS supplementary output files will be written to /home/sagar/gamess/scratch
Copying input file dvb_gopt_a.inp to your run's scratch directory...
Assuming a single but multicore node.
Distributed Data Interface kickoff program.
Initiating 4 compute processes on 1 nodes to run the following command:
/home/sagar/gamess/gamess.02.x dvb_gopt_a
******************************************************
* GAMESS VERSION = 20 APR 2017 (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 LINUX 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 LEANG, 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, JUNJI SEINO,
YUYA NAKAJIMA, 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: Jimmy Kromann, CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV
PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 1 NODES.
EXECUTION OF GAMESS BEGUN Mon Aug 14 12:07:44 2017
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL COORD=PRINAXIS UNITS=ANGS
INPUT CARD> RUNTYP=OPTIMIZE SCFTYP=RHF DFTTYP=B3LYP
INPUT CARD> AIMPAC=.t. $END
INPUT CARD> $STATPT OPTTOL=1.0E-4 NSTEP=40 $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD>divinylbenzene
INPUT CARD> cnh 2
INPUT CARD>
INPUT CARD> C 6 -1.4152533224 0.2302217854 0.0000000000
INPUT CARD> C 6 1.4152533224 -0.2302217854 0.0000000000
INPUT CARD> C 6 -0.4951331558 1.3144608674 0.0000000000
INPUT CARD> C 6 0.4951331558 -1.3144608674 0.0000000000
INPUT CARD> C 6 0.8894090436 1.0909493743 0.0000000000
INPUT CARD> C 6 -0.8894090436 -1.0909493743 0.0000000000
INPUT CARD> H 1 -0.8795511985 2.3437343748 0.0000000000
INPUT CARD> H 1 0.8795511985 -2.3437343748 0.0000000000
INPUT CARD> H 1 1.5779041557 1.9450061275 0.0000000000
INPUT CARD> H 1 -1.5779041557 -1.9450061275 0.0000000000
INPUT CARD> C 6 2.8845844962 -0.5210893778 0.0000000000
INPUT CARD> C 6 -2.8845844962 0.5210893778 0.0000000000
INPUT CARD> H 1 3.1403356810 -1.5919605685 0.0000000000
INPUT CARD> H 1 -3.1403356810 1.5919605685 0.0000000000
INPUT CARD> C 6 3.8800428103 0.3822535424 0.0000000000
INPUT CARD> C 6 -3.8800428103 -0.3822535424 0.0000000000
INPUT CARD> H 1 3.6946765858 1.4624389570 0.0000000000
INPUT CARD> H 1 -3.6946765858 -1.4624389570 0.0000000000
INPUT CARD> H 1 4.9316453546 0.0711049543 0.0000000000
INPUT CARD> H 1 -4.9316453546 -0.0711049543 0.0000000000
INPUT CARD>$END
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 3 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
divinylbenzene
THE POINT GROUP OF THE MOLECULE IS CNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 109.440 IYY= 736.960 IZZ= 846.400
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 2.6723873767 -0.4474975755 0.0000000000
C 6.0 -2.6723873767 0.4474975755 0.0000000000
C 6.0 0.9240960654 -2.4882983238 0.0000000000
C 6.0 -0.9240960654 2.4882983238 0.0000000000
C 6.0 -1.6903153450 -2.0537513083 0.0000000000
C 6.0 1.6903153450 2.0537513083 0.0000000000
H 1.0 1.6414811999 -4.4367028535 0.0000000000
H 1.0 -1.6414811999 4.4367028535 0.0000000000
H 1.0 -2.9988792133 -3.6616122240 0.0000000000
H 1.0 2.9988792133 3.6616122240 0.0000000000
C 6.0 -5.4464326291 1.0100734457 0.0000000000
C 6.0 5.4464326291 -1.0100734457 0.0000000000
H 1.0 -5.9203094679 3.0359538093 0.0000000000
H 1.0 5.9203094679 -3.0359538093 0.0000000000
C 6.0 -7.3354999945 -0.6882242783 0.0000000000
C 6.0 7.3354999945 0.6882242783 0.0000000000
H 1.0 -6.9947119163 -2.7310867941 0.0000000000
H 1.0 6.9947119163 2.7310867941 0.0000000000
H 1.0 -9.3199827904 -0.0909969393 0.0000000000
H 1.0 9.3199827904 0.0909969393 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 2.8677127 * 1.4220392 * 2.4567501 * 2.4601465 *
2 C 2.8677127 * 0.0000000 2.4567501 * 1.4220392 * 1.4219724 *
3 C 1.4220392 * 2.4567501 * 0.0000000 2.8092449 * 1.4024673 *
4 C 2.4567501 * 1.4220392 * 2.8092449 * 0.0000000 2.4375094 *
5 C 2.4601465 * 1.4219724 * 1.4024673 * 2.4375094 * 0.0000000
6 C 1.4219724 * 2.4601465 * 2.4375094 * 1.4024673 * 2.8151156 *
7 H 2.1803468 * 3.4483878 1.0987180 * 3.9079598 2.1676463 *
8 H 3.4483878 2.1803468 * 3.9079598 1.0987180 * 3.4346979
9 H 3.4495619 2.1813005 * 2.1668113 * 3.4346060 1.0970134 *
10 H 2.1813005 * 3.4495619 3.4346060 2.1668113 * 3.9121171
11 C 4.3649827 1.4978445 * 3.8460026 2.5177204 * 2.5650329 *
12 C 1.4978445 * 4.3649827 2.5177204 * 3.8460026 3.8167745
13 H 4.9064997 2.1977811 * 4.6544515 2.6597185 * 3.5020960
14 H 2.1977811 * 4.9064997 2.6597185 * 4.6544515 4.0607702
15 C 5.2974782 2.5397467 * 4.4733852 3.7863509 3.0734574
16 C 2.5397467 * 5.2974782 3.7863509 4.4733852 4.9917930
17 H 5.2564002 2.8391673 * 4.1924221 4.2365376 2.8297580 *
18 H 2.8391673 * 5.2564002 4.2365376 4.1924221 5.2472500
19 H 6.3488929 3.5292791 5.5673925 4.6478418 4.1689036
20 H 3.5292791 6.3488929 4.6478418 5.5673925 5.9359114
6 C 7 H 8 H 9 H 10 H
1 C 1.4219724 * 2.1803468 * 3.4483878 3.4495619 2.1813005 *
2 C 2.4601465 * 3.4483878 2.1803468 * 2.1813005 * 3.4495619
3 C 2.4375094 * 1.0987180 * 3.9079598 2.1668113 * 3.4346060
4 C 1.4024673 * 3.9079598 1.0987180 * 3.4346060 2.1668113 *
5 C 2.8151156 * 2.1676463 * 3.4346979 1.0970134 * 3.9121171
6 C 0.0000000 3.4346979 2.1676463 * 3.9121171 1.0970134 *
7 H 3.4346979 0.0000000 5.0066760 2.4895925 * 4.3452263
8 H 2.1676463 * 5.0066760 0.0000000 4.3452263 2.4895925 *
9 H 3.9121171 2.4895925 * 4.3452263 0.0000000 5.0091238
10 H 1.0970134 * 4.3452263 2.4895925 * 5.0091238 0.0000000
11 C 3.8167745 4.7303206 2.7096482 * 2.7908853 * 4.6841588
12 C 2.5650329 * 2.7096482 * 4.7303206 4.6841588 2.7908853 *
13 H 4.0607702 5.6257609 2.3825009 * 3.8666944 4.7314298
14 H 3.5020960 2.3825009 * 5.6257609 4.7314298 3.8666944
15 C 4.9917930 5.1479260 4.0538821 2.7824518 * 5.9334073
16 C 3.0734574 4.0538821 5.1479260 5.9334073 2.7824518 *
17 H 5.2472500 4.6583518 4.7341194 2.1710819 * 6.2778013
18 H 2.8297580 * 4.7341194 4.6583518 6.2778013 2.1710819 *
19 H 5.9359114 6.2397796 4.7170877 3.8417555 6.8146121
20 H 4.1689036 4.7170877 6.2397796 6.8146121 3.8417555
11 C 12 C 13 H 14 H 15 C
1 C 4.3649827 1.4978445 * 4.9064997 2.1977811 * 5.2974782
2 C 1.4978445 * 4.3649827 2.1977811 * 4.9064997 2.5397467 *
3 C 3.8460026 2.5177204 * 4.6544515 2.6597185 * 4.4733852
4 C 2.5177204 * 3.8460026 2.6597185 * 4.6544515 3.7863509
5 C 2.5650329 * 3.8167745 3.5020960 4.0607702 3.0734574
6 C 3.8167745 2.5650329 * 4.0607702 3.5020960 4.9917930
7 H 4.7303206 2.7096482 * 5.6257609 2.3825009 * 5.1479260
8 H 2.7096482 * 4.7303206 2.3825009 * 5.6257609 4.0538821
9 H 2.7908853 * 4.6841588 3.8666944 4.7314298 2.7824518 *
10 H 4.6841588 2.7908853 * 4.7314298 3.8666944 5.9334073
11 C 0.0000000 5.8625462 1.1009876 * 6.3847195 1.3442342 *
12 C 5.8625462 0.0000000 6.3847195 1.1009876 * 6.7660519
13 H 1.1009876 * 6.3847195 0.0000000 7.0416040 2.1082429 *
14 H 6.3847195 1.1009876 * 7.0416040 0.0000000 7.1238406
15 C 1.3442342 * 6.7660519 2.1082429 * 7.1238406 0.0000000
16 C 6.7660519 1.3442342 * 7.1238406 2.1082429 * 7.7976535
17 H 2.1425765 * 6.6462633 3.1042955 6.8362394 1.0959750 *
18 H 6.6462633 2.1425765 * 6.8362394 3.1042955 7.7961057
19 H 2.1309980 * 7.8291721 2.4442948 * 8.2140051 1.0966683 *
20 H 7.8291721 2.1309980 * 8.2140051 2.4442948 * 8.8233430
16 C 17 H 18 H 19 H 20 H
1 C 2.5397467 * 5.2564002 2.8391673 * 6.3488929 3.5292791
2 C 5.2974782 2.8391673 * 5.2564002 3.5292791 6.3488929
3 C 3.7863509 4.1924221 4.2365376 5.5673925 4.6478418
4 C 4.4733852 4.2365376 4.1924221 4.6478418 5.5673925
5 C 4.9917930 2.8297580 * 5.2472500 4.1689036 5.9359114
6 C 3.0734574 5.2472500 2.8297580 * 5.9359114 4.1689036
7 H 4.0538821 4.6583518 4.7341194 6.2397796 4.7170877
8 H 5.1479260 4.7341194 4.6583518 4.7170877 6.2397796
9 H 5.9334073 2.1710819 * 6.2778013 3.8417555 6.8146121
10 H 2.7824518 * 6.2778013 2.1710819 * 6.8146121 3.8417555
11 C 6.7660519 2.1425765 * 6.6462633 2.1309980 * 7.8291721
12 C 1.3442342 * 6.6462633 2.1425765 * 7.8291721 2.1309980 *
13 H 7.1238406 3.1042955 6.8362394 2.4442948 * 8.2140051
14 H 2.1082429 * 6.8362394 3.1042955 8.2140051 2.4442948 *
15 C 7.7976535 1.0959750 * 7.7961057 1.0966683 * 8.8233430
16 C 0.0000000 7.7961057 1.0959750 * 8.8233430 1.0966683 *
17 H 7.7961057 0.0000000 7.9471662 1.8616933 * 8.7615745
18 H 1.0959750 * 7.9471662 0.0000000 8.7615745 1.8616933 *
19 H 8.8233430 1.8616933 * 8.7615745 0.0000000 9.8643159
20 H 1.0966683 * 8.7615745 1.8616933 * 9.8643159 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
3 S 1 71.6168373 0.154328967295
3 S 2 13.0450963 0.535328142282
3 S 3 3.5305122 0.444634542185
4 L 4 2.9412494 -0.099967229187 0.155916274999
4 L 5 0.6834831 0.399512826089 0.607683718598
4 L 6 0.2222899 0.700115468880 0.391957393099
C
7 S 7 71.6168373 0.154328967295
7 S 8 13.0450963 0.535328142282
7 S 9 3.5305122 0.444634542185
8 L 10 2.9412494 -0.099967229187 0.155916274999
8 L 11 0.6834831 0.399512826089 0.607683718598
8 L 12 0.2222899 0.700115468880 0.391957393099
C
11 S 13 71.6168373 0.154328967295
11 S 14 13.0450963 0.535328142282
11 S 15 3.5305122 0.444634542185
12 L 16 2.9412494 -0.099967229187 0.155916274999
12 L 17 0.6834831 0.399512826089 0.607683718598
12 L 18 0.2222899 0.700115468880 0.391957393099
H
14 S 19 3.4252509 0.154328967295
14 S 20 0.6239137 0.535328142282
14 S 21 0.1688554 0.444634542185
H
16 S 22 3.4252509 0.154328967295
16 S 23 0.6239137 0.535328142282
16 S 24 0.1688554 0.444634542185
C
19 S 25 71.6168373 0.154328967295
19 S 26 13.0450963 0.535328142282
19 S 27 3.5305122 0.444634542185
20 L 28 2.9412494 -0.099967229187 0.155916274999
20 L 29 0.6834831 0.399512826089 0.607683718598
20 L 30 0.2222899 0.700115468880 0.391957393099
H
22 S 31 3.4252509 0.154328967295
22 S 32 0.6239137 0.535328142282
22 S 33 0.1688554 0.444634542185
C
25 S 34 71.6168373 0.154328967295
25 S 35 13.0450963 0.535328142282
25 S 36 3.5305122 0.444634542185
26 L 37 2.9412494 -0.099967229187 0.155916274999
26 L 38 0.6834831 0.399512826089 0.607683718598
26 L 39 0.2222899 0.700115468880 0.391957393099
H
28 S 40 3.4252509 0.154328967295
28 S 41 0.6239137 0.535328142282
28 S 42 0.1688554 0.444634542185
H
30 S 43 3.4252509 0.154328967295
30 S 44 0.6239137 0.535328142282
30 S 45 0.1688554 0.444634542185
TOTAL NUMBER OF BASIS SET SHELLS = 30
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60
NUMBER OF ELECTRONS = 70
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35
NUMBER OF OCCUPIED ORBITALS (BETA ) = 35
TOTAL NUMBER OF ATOMS = 20
THE NUCLEAR REPULSION ENERGY IS 445.9370123699
LEBEDEV GRID-BASED DFT OPTIONS
------------------------------
DFTTYP=B3LYP
NRAD = 96 NLEB = 302
NRAD0 = 24 NLEB0 = 110
SWOFF = 5.00E-03 (PURE SCF -> DFT)
SWITCH= 3.00E-04 (COARSE -> TIGHT GRID)
THRESH= 0.00E+00 GTHRE= 1.00E+00
GRIMME'S EMPIRICAL DISPERSION CORRECTION= F
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=B3LYP TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= T 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= 1000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= T 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
DIIS IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 60 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 CNH, NAXIS= 2, ORDER= 4
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 25 AU = 5 BU = 25 BG = 5
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00%
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 40 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-04 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 5 STPT = F
STSTEP = 1.000E-02 PROJCT= T
BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -1.4141666009 0.2368055361 0.0000000000
C 6.0 -0.4890106139 1.3167508623 0.0000000000
C 6.0 0.8944764246 1.0867984679 0.0000000000
H 1.0 -0.8686345061 2.3478022117 0.0000000000
H 1.0 1.5869386529 1.9376418845 0.0000000000
C 6.0 2.8821282368 -0.5345078875 0.0000000000
H 1.0 3.1328930789 -1.6065576856 0.0000000000
C 6.0 3.8817797089 0.3641926304 0.0000000000
H 1.0 3.7014424111 1.4452289971 0.0000000000
H 1.0 4.9319228560 0.0481535100 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 1.4141666009 -0.2368055361 0.0000000000
C 6.0 -1.4141666009 0.2368055361 0.0000000000
C 6.0 0.4890106139 -1.3167508623 0.0000000000
C 6.0 -0.4890106139 1.3167508623 0.0000000000
C 6.0 -0.8944764246 -1.0867984679 0.0000000000
C 6.0 0.8944764246 1.0867984679 0.0000000000
H 1.0 0.8686345061 -2.3478022117 0.0000000000
H 1.0 -0.8686345061 2.3478022117 0.0000000000
H 1.0 -1.5869386529 -1.9376418845 0.0000000000
H 1.0 1.5869386529 1.9376418845 0.0000000000
C 6.0 -2.8821282368 0.5345078875 0.0000000000
C 6.0 2.8821282368 -0.5345078875 0.0000000000
H 1.0 -3.1328930789 1.6065576856 0.0000000000
H 1.0 3.1328930789 -1.6065576856 0.0000000000
C 6.0 -3.8817797089 -0.3641926304 0.0000000000
C 6.0 3.8817797089 0.3641926304 0.0000000000
H 1.0 -3.7014424111 -1.4452289971 0.0000000000
H 1.0 3.7014424111 1.4452289971 0.0000000000
H 1.0 -4.9319228560 -0.0481535100 0.0000000000
H 1.0 4.9319228560 0.0481535100 0.0000000000
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 18.18%
-------------
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 53820 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS).
11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG
18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU
25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU
32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG
39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG
...... END OF INITIAL ORBITAL SELECTION ......
CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 35.71%
----------------------
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 89821 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 1783 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 = 1
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 33
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1198
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1198
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 1198
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 2050
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 6309
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 6309
II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 9713
II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC = 9713
II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC =12705
II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC =12705
II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC =12705
II,JST,KST,LST = 20 1 1 1 NREC = 2 INTLOC = 1752
II,JST,KST,LST = 21 1 1 1 NREC = 3 INTLOC = 9741
II,JST,KST,LST = 22 1 1 1 NREC = 3 INTLOC = 9741
II,JST,KST,LST = 23 1 1 1 NREC = 3 INTLOC =13241
II,JST,KST,LST = 24 1 1 1 NREC = 3 INTLOC =13241
II,JST,KST,LST = 25 1 1 1 NREC = 3 INTLOC =13241
II,JST,KST,LST = 26 1 1 1 NREC = 4 INTLOC = 2764
II,JST,KST,LST = 27 1 1 1 NREC = 6 INTLOC = 6966
II,JST,KST,LST = 28 1 1 1 NREC = 6 INTLOC = 6966
II,JST,KST,LST = 29 1 1 1 NREC = 7 INTLOC = 1654
II,JST,KST,LST = 30 1 1 1 NREC = 7 INTLOC = 1654
SCHWARZ INEQUALITY TEST SKIPPED 22124 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347845
25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.07 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 54.55%
--------------------------
R-B3LYP SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 445.9370123699
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
MEMORY REQUIRED FOR RHF ITERS= 708602 WORDS.
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
EXCHANGE FUNCTIONAL =B88&HFX
CORRELATION FUNCTIONAL=LYP88&VWN5
DFT THRESHOLD =.690E-08
GRID CHANGE THRESHOLD =.300E-03
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S-
ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S-
ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -379.4387732971 -379.4387732971 0.191911914 0.665502982
* * * INITIATING DIIS PROCEDURE * * *
2 1 0 -379.7614509534 -0.3226776563 0.050332246 0.036502078
3 2 0 -379.7682857286 -0.0068347752 0.016935169 0.010715896
4 3 0 -379.7688447701 -0.0005590416 0.006148565 0.005596005
5 4 0 -379.7689589026 -0.0001141325 0.001361835 0.001078739
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 -382.0439700926 -2.2750111900 0.045542338 0.095737673
7 6 0 -382.0515864677 -0.0076163751 0.014678042 0.006138862
8 7 0 -382.0518251732 -0.0002387055 0.006628706 0.003081015
9 8 0 -382.0519124220 -0.0000872488 0.003369664 0.001952814
10 9 0 -382.0519243688 -0.0000119467 0.000448638 0.000326078
11 10 0 -382.0519245415 -0.0000001727 0.000181380 0.000111819
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
12 11 0 -382.0506345809 0.0012899606 0.000365823 0.000421348
13 12 0 -382.0506352642 -0.0000006833 0.000203378 0.000077341
14 13 0 -382.0506352971 -0.0000000330 0.000194902 0.000091882
15 14 0 -382.0506353255 -0.0000000284 0.000078482 0.000043099
16 15 0 -382.0506353324 -0.0000000068 0.000008342 0.000006399
17 16 0 -382.0506353326 -0.0000000002 0.000000690 0.000000475
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.1 SECONDS ( 0.4 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-B3LYP ENERGY IS -382.0506353326 AFTER 17 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -46.5262600805
TOTAL ELECTRON NUMBER = 69.9994041552
------------
EIGENVECTORS
------------
1 2 3 4 5
-10.0162 -10.0162 -10.0039 -10.0039 -10.0029
BU AG BU AG AG
1 C 1 S 0.699297 0.699293 -0.027509 0.027742 0.003166
2 C 1 S 0.031568 0.031360 0.004099 -0.004056 -0.000783
3 C 1 X -0.000908 -0.000632 0.004163 -0.004131 -0.000548
4 C 1 Y 0.000020 -0.000032 -0.000669 0.000654 -0.005256
5 C 1 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
6 C 2 S -0.699297 0.699293 0.027509 0.027742 0.003166
7 C 2 S -0.031568 0.031360 -0.004099 -0.004056 -0.000783
8 C 2 X -0.000908 0.000632 0.004163 0.004131 0.000548
9 C 2 Y 0.000020 0.000032 -0.000669 -0.000654 0.005256
10 C 2 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
11 C 3 S -0.018918 -0.019390 0.011741 -0.014708 -0.439511
12 C 3 S -0.007746 -0.006930 0.000679 -0.000684 -0.024454
13 C 3 X -0.002628 -0.002997 -0.000019 -0.000063 0.003664
14 C 3 Y -0.003534 -0.003322 0.000133 -0.000189 -0.001021
15 C 3 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
16 C 4 S 0.018918 -0.019390 -0.011741 -0.014708 -0.439511
17 C 4 S 0.007746 -0.006930 -0.000679 -0.000684 -0.024454
18 C 4 X -0.002628 0.002997 -0.000019 0.000063 -0.003664
19 C 4 Y -0.003534 0.003322 0.000133 0.000189 0.001021
20 C 4 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
21 C 5 S 0.019228 -0.019558 -0.009600 -0.011003 0.544803
22 C 5 S 0.007710 -0.006873 -0.000548 -0.000421 0.028105
23 C 5 X -0.001323 0.001753 -0.000096 0.000006 0.003239
24 C 5 Y 0.004169 -0.004069 -0.000129 -0.000211 -0.000074
25 C 5 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
26 C 6 S -0.019228 -0.019558 0.009600 -0.011003 0.544803
27 C 6 S -0.007710 -0.006873 0.000548 -0.000421 0.028105
28 C 6 X -0.001323 -0.001753 -0.000096 -0.000006 -0.003239
29 C 6 Y 0.004169 0.004069 -0.000129 0.000211 0.000074
30 C 6 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
31 H 7 S 0.000336 0.000223 -0.000102 0.000108 0.004065
32 H 8 S -0.000336 0.000223 0.000102 0.000108 0.004065
33 H 9 S -0.000334 0.000223 -0.000044 -0.000058 -0.005044
34 H 10 S 0.000334 0.000223 0.000044 -0.000058 -0.005044
35 C 11 S 0.027053 -0.027417 0.699777 0.699692 -0.000803
36 C 11 S 0.006710 -0.006779 0.030786 0.030768 -0.000042
37 C 11 X 0.003973 -0.004012 -0.001086 -0.001096 -0.000034
38 C 11 Y -0.000905 0.000913 -0.000751 -0.000749 -0.000108
39 C 11 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
40 C 12 S -0.027053 -0.027417 -0.699777 0.699692 -0.000803
41 C 12 S -0.006710 -0.006779 -0.030786 0.030768 -0.000042
42 C 12 X 0.003973 0.004012 -0.001086 0.001096 0.000034
43 C 12 Y -0.000905 -0.000913 -0.000751 0.000749 0.000108
44 C 12 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
45 H 13 S -0.000323 0.000334 -0.006419 -0.006417 -0.000004
46 H 14 S 0.000323 0.000334 0.006419 -0.006417 -0.000004
47 C 15 S -0.000179 0.000193 -0.008121 -0.008114 -0.000287
48 C 15 S -0.000471 0.000474 -0.007619 -0.007617 -0.000050
49 C 15 X -0.000281 0.000288 -0.003442 -0.003441 -0.000009
50 C 15 Y 0.000007 -0.000006 -0.003046 -0.003046 0.000034
51 C 15 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
52 C 16 S 0.000179 0.000193 0.008121 -0.008114 -0.000287
53 C 16 S 0.000471 0.000474 0.007619 -0.007617 -0.000050
54 C 16 X -0.000281 -0.000288 -0.003442 0.003441 0.000009
55 C 16 Y 0.000007 0.000006 -0.003046 0.003046 -0.000034
56 C 16 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
57 H 17 S 0.000149 -0.000141 0.000186 0.000187 0.000155
58 H 18 S -0.000149 -0.000141 -0.000186 0.000187 0.000155
59 H 19 S 0.000028 -0.000027 0.000217 0.000217 -0.000004
60 H 20 S -0.000028 -0.000027 -0.000217 0.000217 -0.000004
6 7 8 9 10
-10.0029 -10.0022 -10.0021 -9.9882 -9.9882
BU BU AG BU AG
1 C 1 S -0.028758 0.003560 0.029517 -0.000176 0.000177
2 C 1 S 0.008159 -0.001066 -0.007496 -0.000159 0.000158
3 C 1 X -0.003084 0.001265 0.003077 -0.000049 0.000048
4 C 1 Y 0.001209 0.005009 0.000037 -0.000023 0.000024
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 2 S 0.028758 -0.003560 0.029517 0.000176 0.000177
7 C 2 S -0.008159 0.001066 -0.007496 0.000159 0.000158
8 C 2 X -0.003084 0.001265 -0.003077 -0.000049 -0.000048
9 C 2 Y 0.001209 0.005009 -0.000037 -0.000023 -0.000024
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 3 S -0.426778 0.554967 0.544913 -0.000276 0.000567
12 C 3 S -0.024161 0.020487 0.019817 0.000003 -0.000061
13 C 3 X 0.003842 0.002240 0.002347 0.000081 -0.000027
14 C 3 Y -0.001148 0.000232 -0.000135 0.000006 -0.000017
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 4 S 0.426778 -0.554967 0.544913 0.000276 0.000567
17 C 4 S 0.024161 -0.020487 0.019817 -0.000003 -0.000061
18 C 4 X 0.003842 0.002240 -0.002347 0.000081 0.000027
19 C 4 Y -0.001148 0.000232 0.000135 0.000006 0.000017
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 5 S 0.553990 0.428085 0.439745 0.000786 0.000847
22 C 5 S 0.028596 0.013668 0.014227 -0.000016 -0.000036
23 C 5 X 0.003353 -0.002996 -0.003009 0.000106 0.000089
24 C 5 Y 0.000089 0.000949 0.000671 -0.000007 -0.000003
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 6 S -0.553990 -0.428085 0.439745 -0.000786 0.000847
27 C 6 S -0.028596 -0.013668 0.014227 0.000016 -0.000036
28 C 6 X 0.003353 -0.002996 0.003009 0.000106 -0.000089
29 C 6 Y 0.000089 0.000949 -0.000671 -0.000007 0.000003
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 7 S 0.003998 -0.004891 -0.004968 0.000012 -0.000017
32 H 8 S -0.003998 0.004891 -0.004968 -0.000012 -0.000017
33 H 9 S -0.005138 -0.003729 -0.004017 0.000103 0.000104
34 H 10 S 0.005138 0.003729 -0.004017 -0.000103 0.000104
35 C 11 S 0.013734 -0.003323 0.017295 0.009014 0.009018
36 C 11 S 0.000730 -0.000172 0.000752 -0.006894 -0.006893
37 C 11 X -0.000053 0.000024 -0.000187 0.003378 0.003378
38 C 11 Y -0.000055 -0.000008 -0.000024 0.003084 0.003083
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S -0.013734 0.003323 0.017295 -0.009014 0.009018
41 C 12 S -0.000730 0.000172 0.000752 0.006894 -0.006893
42 C 12 X -0.000053 0.000024 0.000187 0.003378 -0.003378
43 C 12 Y -0.000055 -0.000008 0.000024 0.003084 -0.003083
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S -0.000181 0.000053 -0.000252 0.000043 0.000043
46 H 14 S 0.000181 -0.000053 -0.000252 -0.000043 0.000043
47 C 15 S -0.000934 -0.000216 -0.001150 0.700477 0.700477
48 C 15 S -0.000278 0.000026 -0.000326 0.030866 0.030865
49 C 15 X -0.000142 0.000010 -0.000184 0.000936 0.000935
50 C 15 Y -0.000027 0.000052 -0.000053 0.000889 0.000889
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S 0.000934 0.000216 -0.001150 -0.700477 0.700477
53 C 16 S 0.000278 -0.000026 -0.000326 -0.030866 0.030865
54 C 16 X -0.000142 0.000010 0.000184 0.000936 -0.000935
55 C 16 Y -0.000027 0.000052 0.000053 0.000889 -0.000889
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.000154 0.000092 0.000098 -0.006360 -0.006361
58 H 18 S -0.000154 -0.000092 0.000098 0.006360 -0.006361
59 H 19 S -0.000008 -0.000010 -0.000011 -0.006370 -0.006370
60 H 20 S 0.000008 0.000010 -0.000011 0.006370 -0.006370
11 12 13 14 15
-0.8058 -0.7503 -0.7142 -0.6963 -0.6637
AG BU AG BU BU
1 C 1 S -0.107861 0.103546 -0.004511 -0.012612 -0.099653
2 C 1 S 0.274703 -0.273769 0.014784 0.034106 0.274065
3 C 1 X -0.040704 -0.032982 0.096150 -0.023002 -0.056212
4 C 1 Y 0.005489 0.004475 -0.010370 -0.124975 0.017821
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 2 S -0.107861 -0.103546 -0.004511 0.012612 0.099653
7 C 2 S 0.274703 0.273769 0.014784 -0.034106 -0.274065
8 C 2 X 0.040704 -0.032982 -0.096150 -0.023002 -0.056212
9 C 2 Y -0.005489 0.004475 0.010370 -0.124975 0.017821
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 3 S -0.097844 0.039070 0.046321 -0.132327 -0.040746
12 C 3 S 0.247011 -0.102242 -0.121487 0.357132 0.112618
13 C 3 X -0.014483 -0.058952 0.037039 -0.056189 0.091430
14 C 3 Y 0.053360 -0.027380 -0.016145 -0.003493 0.037884
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 4 S -0.097844 -0.039070 0.046321 0.132327 0.040746
17 C 4 S 0.247011 0.102242 -0.121487 -0.357132 -0.112618
18 C 4 X 0.014483 -0.058952 -0.037039 -0.056189 0.091430
19 C 4 Y -0.053360 -0.027380 0.016145 -0.003493 0.037884
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 5 S -0.097567 -0.042776 0.041739 -0.120084 0.073320
22 C 5 S 0.246665 0.112515 -0.108975 0.323868 -0.202339
23 C 5 X 0.031424 -0.046675 -0.047349 0.065626 0.046950
24 C 5 Y 0.045745 0.044618 -0.002042 -0.034655 -0.054055
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 6 S -0.097567 0.042776 0.041739 0.120084 -0.073320
27 C 6 S 0.246665 -0.112515 -0.108975 -0.323868 0.202339
28 C 6 X -0.031424 -0.046675 0.047349 0.065626 0.046950
29 C 6 Y -0.045745 0.044618 0.002042 -0.034655 -0.054055
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44 C 12 Z 0.000000 -0.000000 0.000000 0.000000 0.000000
45 H 13 S -0.314999 0.147300 -0.170959 -0.157539 0.048111
46 H 14 S -0.314999 0.147300 0.170959 -0.157539 -0.048111
47 C 15 S -0.031328 -0.049025 -0.071304 -0.041667 -0.009601
48 C 15 S 0.227085 0.366710 0.538027 0.325706 0.081896
49 C 15 X 0.534265 0.199581 0.540459 0.319818 0.001880
50 C 15 Y -0.170082 0.580369 0.394542 0.255024 0.219083
51 C 15 Z 0.000000 -0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.031328 -0.049025 0.071304 -0.041667 0.009601
53 C 16 S 0.227085 0.366710 -0.538027 0.325706 -0.081896
54 C 16 X -0.534265 -0.199581 0.540459 -0.319818 0.001880
55 C 16 Y 0.170082 -0.580369 0.394542 -0.255024 0.219083
56 C 16 Z 0.000000 -0.000000 0.000000 0.000000 0.000000
57 H 17 S -0.289381 0.262894 0.010070 0.032486 0.137209
58 H 18 S -0.289381 0.262894 -0.010070 0.032486 -0.137209
59 H 19 S 0.330705 -0.115750 0.093271 0.047885 -0.064757
60 H 20 S 0.330705 -0.115750 -0.093271 0.047885 0.064757
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.78 TOTAL CPU TIME= 7.9 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 8.5 SECONDS, CPU UTILIZATION IS 93.38%
---------------------------------------------------------------------
PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX
---------------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1400.6402079571
TWO ELECTRON ENERGY = 572.6525602546
NUCLEAR REPULSION ENERGY = 445.9370123699
------------------
TOTAL ENERGY = -382.0506353326
ELECTRON-ELECTRON POTENTIAL ENERGY = 572.6525602546
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.4835013626
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370123699
------------------
TOTAL POTENTIAL ENERGY = -757.8939287380
TOTAL KINETIC ENERGY = 375.8432934055
VIRIAL RATIO (V/T) = 2.0165157714
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.999028 0.998916 0.000911 0.000942 -0.000569
2 0.999028 0.998916 0.000911 0.000942 -0.000569
3 -0.000015 0.000027 0.000279 0.000439 0.394640
4 -0.000015 0.000027 0.000279 0.000439 0.394640
5 0.000014 0.000048 0.000186 0.000245 0.606507
6 0.000014 0.000048 0.000186 0.000245 0.606507
7 0.000002 0.000001 0.000000 -0.000000 -0.000222
8 0.000002 0.000001 0.000000 -0.000000 -0.000222
9 0.000002 0.000001 -0.000000 -0.000000 -0.000358
10 0.000002 0.000001 -0.000000 -0.000000 -0.000358
11 0.000968 0.001005 1.000113 0.999864 0.000002
12 0.000968 0.001005 1.000113 0.999864 0.000002
13 0.000001 0.000001 -0.000625 -0.000624 0.000000
14 0.000001 0.000001 -0.000625 -0.000624 0.000000
15 0.000000 0.000000 -0.000869 -0.000869 0.000000
16 0.000000 0.000000 -0.000869 -0.000869 0.000000
17 -0.000000 -0.000000 0.000001 0.000001 0.000000
18 -0.000000 -0.000000 0.000001 0.000001 0.000000
19 0.000000 0.000000 0.000002 0.000002 0.000000
20 0.000000 0.000000 0.000002 0.000002 0.000000
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.000668 -0.000598 0.000725 0.000001 0.000001
2 0.000668 -0.000598 0.000725 0.000001 0.000001
3 0.372233 0.628109 0.605512 0.000000 0.000001
4 0.372233 0.628109 0.605512 0.000000 0.000001
5 0.627298 0.373118 0.393834 0.000001 0.000001
6 0.627298 0.373118 0.393834 0.000001 0.000001
7 -0.000213 -0.000404 -0.000407 -0.000000 -0.000000
8 -0.000213 -0.000404 -0.000407 -0.000000 -0.000000
9 -0.000374 -0.000248 -0.000276 0.000000 0.000000
10 -0.000374 -0.000248 -0.000276 0.000000 0.000000
11 0.000389 0.000023 0.000611 -0.000870 -0.000870
12 0.000389 0.000023 0.000611 -0.000870 -0.000870
13 -0.000001 -0.000000 -0.000001 0.000000 0.000000
14 -0.000001 -0.000000 -0.000001 0.000000 0.000000
15 0.000001 0.000000 0.000002 1.002120 1.002120
16 0.000001 0.000000 0.000002 1.002120 1.002120
17 0.000000 0.000000 0.000000 -0.000627 -0.000627
18 0.000000 0.000000 0.000000 -0.000627 -0.000627
19 -0.000000 0.000000 -0.000000 -0.000627 -0.000627
20 -0.000000 0.000000 -0.000000 -0.000627 -0.000627
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.315973 0.271957 0.059984 0.096647 0.227818
2 0.315973 0.271957 0.059984 0.096647 0.227818
3 0.272678 0.065094 0.059039 0.415436 0.088738
4 0.272678 0.065094 0.059039 0.415436 0.088738
5 0.271916 0.072751 0.053521 0.358697 0.143900
6 0.271916 0.072751 0.053521 0.358697 0.143900
7 0.017545 0.005635 0.003369 0.062673 0.005939
8 0.017545 0.005635 0.003369 0.062673 0.005939
9 0.017762 0.007529 0.001467 0.052594 0.015972
10 0.017762 0.007529 0.001467 0.052594 0.015972
11 0.074747 0.326156 0.356217 0.005920 0.151284
12 0.074747 0.326156 0.356217 0.005920 0.151284
13 0.006052 0.034403 0.039802 0.000772 0.008214
14 0.006052 0.034403 0.039802 0.000772 0.008214
15 0.020403 0.183766 0.350751 0.005121 0.274987
16 0.020403 0.183766 0.350751 0.005121 0.274987
17 0.001936 0.018201 0.037258 0.001627 0.034578
18 0.001936 0.018201 0.037258 0.001627 0.034578
19 0.000989 0.014508 0.038592 0.000513 0.048570
20 0.000989 0.014508 0.038592 0.000513 0.048570
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.196369 0.225215 0.086821 0.130393 0.093374
2 0.196369 0.225215 0.086821 0.130393 0.093374
3 0.124765 0.281589 0.048567 0.170453 0.144518
4 0.124765 0.281589 0.048567 0.170453 0.144518
5 0.157724 0.226753 0.048307 0.232498 0.096960
6 0.157724 0.226753 0.048307 0.232498 0.096960
7 0.001903 0.125518 0.009541 0.040341 0.063412
8 0.001903 0.125518 0.009541 0.040341 0.063412
9 0.054304 0.030279 0.013088 0.111802 0.029796
10 0.054304 0.030279 0.013088 0.111802 0.029796
11 0.173092 0.039437 0.260495 0.084061 0.201998
12 0.173092 0.039437 0.260495 0.084061 0.201998
13 0.031020 0.005194 0.118359 0.048862 0.079259
14 0.031020 0.005194 0.118359 0.048862 0.079259
15 0.162263 0.043100 0.242094 0.110129 0.177556
16 0.162263 0.043100 0.242094 0.110129 0.177556
17 0.052516 0.002052 0.108275 0.034436 0.111585
18 0.052516 0.002052 0.108275 0.034436 0.111585
19 0.046043 0.020863 0.064454 0.037025 0.001542
20 0.046043 0.020863 0.064454 0.037025 0.001542
21 22 23 24 25
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.125199 0.115274 0.216648 0.009280 0.036251
2 0.125199 0.115274 0.216648 0.009280 0.036251
3 0.126207 0.213559 0.046120 0.030283 0.351436
4 0.126207 0.213559 0.046120 0.030283 0.351436
5 0.097437 0.183509 0.204790 0.069633 0.258784
6 0.097437 0.183509 0.204790 0.069633 0.258784
7 0.032700 0.153413 0.003886 0.000042 0.178568
8 0.032700 0.153413 0.003886 0.000042 0.178568
9 0.010769 0.158187 0.052942 0.037543 0.133042
10 0.010769 0.158187 0.052942 0.037543 0.133042
11 0.212365 0.053975 0.107417 0.220283 0.014454
12 0.212365 0.053975 0.107417 0.220283 0.014454
13 0.081535 0.002344 0.000446 0.063579 0.000689
14 0.081535 0.002344 0.000446 0.063579 0.000689
15 0.191794 0.080453 0.208574 0.363012 0.018506
16 0.191794 0.080453 0.208574 0.363012 0.018506
17 0.016951 0.005263 0.137751 0.001351 0.007654
18 0.016951 0.005263 0.137751 0.001351 0.007654
19 0.105043 0.034023 0.021426 0.204994 0.000615
20 0.105043 0.034023 0.021426 0.204994 0.000615
26 27 28 29 30
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.163524 0.031819 0.343521 0.170281 0.213618
2 0.163524 0.031819 0.343521 0.170281 0.213618
3 0.169465 0.096461 0.269216 0.015789 0.225718
4 0.169465 0.096461 0.269216 0.015789 0.225718
5 0.117860 0.063578 0.268048 0.055281 0.151164
6 0.117860 0.063578 0.268048 0.055281 0.151164
7 0.000104 0.062673 0.000000 0.005028 0.000871
8 0.000104 0.062673 0.000000 0.005028 0.000871
9 0.005902 0.000193 0.000000 0.006651 0.131555
10 0.005902 0.000193 0.000000 0.006651 0.131555
11 0.203238 0.148354 0.093056 0.199646 0.164174
12 0.203238 0.148354 0.093056 0.199646 0.164174
13 0.056120 0.102855 0.000000 0.159122 0.010069
14 0.056120 0.102855 0.000000 0.159122 0.010069
15 0.208912 0.257356 0.026159 0.158328 0.054621
16 0.208912 0.257356 0.026159 0.158328 0.054621
17 0.007648 0.185810 0.000000 0.124758 0.006151
18 0.007648 0.185810 0.000000 0.124758 0.006151
19 0.067226 0.050901 0.000000 0.105117 0.042058
20 0.067226 0.050901 0.000000 0.105117 0.042058
31 32 33 34 35
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.224497 0.325261 0.000636 0.000076 0.323888
2 0.224497 0.325261 0.000636 0.000076 0.323888
3 0.128066 0.046455 0.078153 0.506336 0.101212
4 0.128066 0.046455 0.078153 0.506336 0.101212
5 0.209686 0.046847 0.076018 0.493371 0.116669
6 0.209686 0.046847 0.076018 0.493371 0.116669
7 0.150252 0.000000 0.000000 0.000000 0.000000
8 0.150252 0.000000 0.000000 0.000000 0.000000
9 0.050715 0.000000 0.000000 0.000000 0.000000
10 0.050715 0.000000 0.000000 0.000000 0.000000
11 0.079748 0.382010 0.415459 0.000000 0.107398
12 0.079748 0.382010 0.415459 0.000000 0.107398
13 0.076014 0.000000 0.000000 0.000000 0.000000
14 0.076014 0.000000 0.000000 0.000000 0.000000
15 0.033939 0.199427 0.429734 0.000217 0.350833
16 0.033939 0.199427 0.429734 0.000217 0.350833
17 0.029478 0.000000 0.000000 0.000000 0.000000
18 0.029478 0.000000 0.000000 0.000000 0.000000
19 0.017605 0.000000 0.000000 0.000000 0.000000
20 0.017605 0.000000 0.000000 0.000000 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99065 1.98480
2 C 1 S 1.14616 1.04751
3 C 1 X 0.92951 0.97549
4 C 1 Y 0.94464 0.99596
5 C 1 Z 0.99338 0.99247
6 C 2 S 1.99065 1.98480
7 C 2 S 1.14616 1.04751
8 C 2 X 0.92951 0.97549
9 C 2 Y 0.94464 0.99596
10 C 2 Z 0.99338 0.99247
11 C 3 S 1.99080 1.98530
12 C 3 S 1.16016 1.04650
13 C 3 X 0.95074 1.00346
14 C 3 Y 0.97351 1.00689
15 C 3 Z 1.00137 1.00169
16 C 4 S 1.99080 1.98530
17 C 4 S 1.16016 1.04650
18 C 4 X 0.95074 1.00346
19 C 4 Y 0.97351 1.00689
20 C 4 Z 1.00137 1.00169
21 C 5 S 1.99077 1.98525
22 C 5 S 1.15797 1.04421
23 C 5 X 0.96190 1.00752
24 C 5 Y 0.96537 1.00576
25 C 5 Z 1.00095 1.00136
26 C 6 S 1.99077 1.98525
27 C 6 S 1.15797 1.04421
28 C 6 X 0.96190 1.00752
29 C 6 Y 0.96537 1.00576
30 C 6 Z 1.00095 1.00136
31 H 7 S 0.92217 0.95790
32 H 8 S 0.92217 0.95790
33 H 9 S 0.92084 0.95636
34 H 10 S 0.92084 0.95636
35 C 11 S 1.99088 1.98539
36 C 11 S 1.16299 1.04816
37 C 11 X 0.93566 0.98650
38 C 11 Y 0.98876 1.02154
39 C 11 Z 0.99792 0.99730
40 C 12 S 1.99088 1.98539
41 C 12 S 1.16299 1.04816
42 C 12 X 0.93566 0.98650
43 C 12 Y 0.98876 1.02154
44 C 12 Z 0.99792 0.99730
45 H 13 S 0.92346 0.95907
46 H 14 S 0.92346 0.95907
47 C 15 S 1.99097 1.98568
48 C 15 S 1.17796 1.04745
49 C 15 X 0.98787 1.02542
50 C 15 Y 0.99136 1.02578
51 C 15 Z 1.00637 1.00718
52 C 16 S 1.99097 1.98568
53 C 16 S 1.17796 1.04745
54 C 16 X 0.98787 1.02542
55 C 16 Y 0.99136 1.02578
56 C 16 Z 1.00637 1.00718
57 H 17 S 0.92403 0.95707
58 H 18 S 0.92403 0.95707
59 H 19 S 0.92086 0.95507
60 H 20 S 0.92086 0.95507
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.7787493
2 -0.0098864 4.7787493
3 0.4889648 -0.0270723 4.8143390
4 -0.0270723 0.4889648 -0.0108679 4.8143390
5 -0.0271786 0.4881441 0.5088190 -0.0304962 4.8108121
6 0.4881441 -0.0271786 -0.0304962 0.5088190 -0.0105272
7 -0.0251579 0.0013313 0.3879203 0.0000372 -0.0251751
8 0.0013313 -0.0251579 0.0000372 0.3879203 0.0013319
9 0.0013298 -0.0247940 -0.0250499 0.0013459 0.3879991
10 -0.0247940 0.0013298 0.0013459 -0.0250499 0.0000328
11 0.0000161 0.4118140 0.0007473 -0.0288368 -0.0241071
12 0.4118140 0.0000161 -0.0288368 0.0007473 0.0008236
13 -0.0000007 -0.0258867 -0.0000168 -0.0039338 0.0010790
14 -0.0258867 -0.0000007 -0.0039338 -0.0000168 0.0000218
15 0.0000001 -0.0237839 0.0000151 0.0006811 -0.0040280
16 -0.0237839 0.0000001 0.0006811 0.0000151 -0.0000068
17 -0.0000003 -0.0035549 -0.0000120 0.0000126 -0.0006070
18 -0.0035549 -0.0000003 0.0000126 -0.0000120 -0.0000004
19 0.0000000 0.0013152 0.0000001 -0.0000156 0.0000186
20 0.0013152 0.0000000 -0.0000156 0.0000001 0.0000001
6 7 8 9 10
6 4.8108121
7 0.0013319 0.5885279
8 -0.0251751 0.0000019 0.5885279
9 0.0000328 -0.0037656 -0.0000339 0.5869434
10 0.3879991 -0.0000339 -0.0037656 0.0000019 0.5869434
11 0.0008236 -0.0000142 -0.0038827 -0.0031001 -0.0000152
12 -0.0241071 -0.0038827 -0.0000142 -0.0000152 -0.0031001
13 0.0000218 0.0000004 0.0010188 0.0000194 -0.0000016
14 0.0010790 0.0010188 0.0000004 -0.0000016 0.0000194
15 -0.0000068 0.0000001 0.0000293 -0.0006459 0.0000001
16 -0.0040280 0.0000293 0.0000001 0.0000001 -0.0006459
17 -0.0000004 0.0000023 0.0000008 0.0005878 0.0000000
18 -0.0006070 0.0000008 0.0000023 0.0000000 0.0005878
19 0.0000001 -0.0000000 -0.0000022 -0.0000172 -0.0000000
20 0.0000186 -0.0000022 -0.0000000 -0.0000000 -0.0000172
11 12 13 14 15
11 4.7985738
12 0.0000001 4.7985738
13 0.3860964 -0.0000000 0.5959140
14 -0.0000000 0.3860964 0.0000000 0.5959140
15 0.5860391 -0.0000000 -0.0278031 0.0000000 4.8498772
16 -0.0000000 0.5860391 0.0000000 -0.0278031 -0.0000000
17 -0.0239502 0.0000000 0.0020553 -0.0000000 0.3859174
18 0.0000000 -0.0239502 -0.0000000 0.0020553 0.0000000
19 -0.0239861 -0.0000000 -0.0051003 -0.0000000 0.3882467
20 -0.0000000 -0.0239861 -0.0000000 -0.0051003 0.0000000
16 17 18 19 20
16 4.8498772
17 0.0000000 0.5872443
18 0.3859174 -0.0000000 0.5872443
19 0.0000000 -0.0236655 0.0000000 0.5840635
20 0.3882467 0.0000000 -0.0236655 -0.0000000 0.5840635
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.004349 -0.004349 5.996228 0.003772
2 C 6.004349 -0.004349 5.996228 0.003772
3 C 6.076581 -0.076581 6.043828 -0.043828
4 C 6.076581 -0.076581 6.043828 -0.043828
5 C 6.076956 -0.076956 6.044093 -0.044093
6 C 6.076956 -0.076956 6.044093 -0.044093
7 H 0.922171 0.077829 0.957898 0.042102
8 H 0.922171 0.077829 0.957898 0.042102
9 H 0.920837 0.079163 0.956362 0.043638
10 H 0.920837 0.079163 0.956362 0.043638
11 C 6.076218 -0.076218 6.038886 -0.038886
12 C 6.076218 -0.076218 6.038886 -0.038886
13 H 0.923462 0.076538 0.959068 0.040932
14 H 0.923462 0.076538 0.959068 0.040932
15 C 6.154539 -0.154539 6.091501 -0.091501
16 C 6.154539 -0.154539 6.091501 -0.091501
17 H 0.924030 0.075970 0.957067 0.042933
18 H 0.924030 0.075970 0.957067 0.042933
19 H 0.920857 0.079143 0.955068 0.044932
20 H 0.920857 0.079143 0.955068 0.044932
-------------------------------
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 2.868 0.099 1 3 1.422 1.363 1 6 1.422 1.365
1 12 1.498 1.066 2 4 1.422 1.363 2 5 1.422 1.365
2 11 1.498 1.066 3 4 2.809 0.099 3 5 1.402 1.465
3 7 1.099 0.961 4 6 1.402 1.465 4 8 1.099 0.961
5 6 2.815 0.102 5 9 1.097 0.959 6 10 1.097 0.959
11 13 1.101 0.959 11 15 1.344 1.901 12 14 1.101 0.959
12 16 1.344 1.901 15 17 1.096 0.966 15 19 1.097 0.969
16 18 1.096 0.966 16 20 1.097 0.969
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.973 3.973 -0.000
2 C 3.973 3.973 -0.000
3 C 3.969 3.969 0.000
4 C 3.969 3.969 0.000
5 C 3.970 3.970 0.000
6 C 3.970 3.970 0.000
7 H 0.994 0.994 0.000
8 H 0.994 0.994 0.000
9 H 0.994 0.994 0.000
10 H 0.994 0.994 0.000
11 C 3.968 3.968 0.000
12 C 3.968 3.968 0.000
13 H 0.994 0.994 0.000
14 H 0.994 0.994 0.000
15 C 3.965 3.965 0.000
16 C 3.965 3.965 0.000
17 H 0.994 0.994 -0.000
18 H 0.994 0.994 -0.000
19 H 0.994 0.994 0.000
20 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 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 7.9 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 8.5 SECONDS, CPU UTILIZATION IS 93.28%
BEGINNING ONE ELECTRON GRADIENT...
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 7.9 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 92.75%
----------------------
GRADIENT OF THE ENERGY
----------------------
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS.
CPU 0: STEP CPU TIME= 2.89 TOTAL CPU TIME= 10.8 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 12.1 SECONDS, CPU UTILIZATION IS 89.13%
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 23038/ 6962 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 24310
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 10.9 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 12.3 SECONDS, CPU UTILIZATION IS 88.49%
NSERCH= 0 ENERGY= -382.0506353
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0006827 -0.0003362 0.0000000
2 C 6.0 0.0006827 0.0003362 0.0000000
3 C 6.0 0.0011646 -0.0002532 0.0000000
4 C 6.0 -0.0011646 0.0002532 0.0000000
5 C 6.0 0.0002410 -0.0013457 0.0000000
6 C 6.0 -0.0002410 0.0013457 0.0000000
7 H 1.0 -0.0002355 -0.0000318 0.0000000
8 H 1.0 0.0002355 0.0000318 0.0000000
9 H 1.0 -0.0002465 0.0008529 0.0000000
10 H 1.0 0.0002465 -0.0008529 0.0000000
11 C 6.0 0.0007682 -0.0006602 0.0000000
12 C 6.0 -0.0007682 0.0006602 0.0000000
13 H 1.0 -0.0006830 0.0001915 0.0000000
14 H 1.0 0.0006830 -0.0001915 0.0000000
15 C 6.0 0.0001568 0.0001443 0.0000000
16 C 6.0 -0.0001568 -0.0001443 0.0000000
17 H 1.0 0.0003743 0.0003091 0.0000000
18 H 1.0 -0.0003743 -0.0003091 0.0000000
19 H 1.0 -0.0002691 0.0001414 0.0000000
20 H 1.0 0.0002691 -0.0001414 0.0000000
MAXIMUM GRADIENT = 0.0013457 RMS GRADIENT = 0.0004696
NSERCH: 0 E= -382.0506353326 GRAD. MAX= 0.0013457 R.M.S.= 0.0004696
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.023741
RADIUS OF STEP TAKEN= 0.02374 CURRENT TRUST RADIUS= 0.30000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -1.4162481087 0.2382847558 0.0000000000
C 6.0 -0.4866085910 1.3151350987 0.0000000000
C 6.0 0.8966812334 1.0846489376 0.0000000000
H 1.0 -0.8680922825 2.3458192508 0.0000000000
H 1.0 1.5845832629 1.9402680689 -0.0000000000
C 6.0 2.8845124964 -0.5358432309 -0.0000000000
H 1.0 3.1293251101 -1.6085441124 0.0000000000
C 6.0 3.8819751245 0.3652753413 0.0000000000
H 1.0 3.7041807225 1.4469312585 0.0000000000
H 1.0 4.9319860887 0.0496067599 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 1.4162481087 -0.2382847558 0.0000000000
C 6.0 -1.4162481087 0.2382847558 0.0000000000
C 6.0 0.4866085910 -1.3151350987 0.0000000000
C 6.0 -0.4866085910 1.3151350987 0.0000000000
C 6.0 -0.8966812334 -1.0846489376 0.0000000000
C 6.0 0.8966812334 1.0846489376 0.0000000000
H 1.0 0.8680922825 -2.3458192508 0.0000000000
H 1.0 -0.8680922825 2.3458192508 0.0000000000
H 1.0 -1.5845832629 -1.9402680689 0.0000000000
H 1.0 1.5845832629 1.9402680689 -0.0000000000
C 6.0 -2.8845124964 0.5358432309 0.0000000000
C 6.0 2.8845124964 -0.5358432309 -0.0000000000
H 1.0 -3.1293251101 1.6085441124 0.0000000000
H 1.0 3.1293251101 -1.6085441124 0.0000000000
C 6.0 -3.8819751245 -0.3652753413 0.0000000000
C 6.0 3.8819751245 0.3652753413 0.0000000000
H 1.0 -3.7041807225 -1.4469312585 0.0000000000
H 1.0 3.7041807225 1.4469312585 0.0000000000
H 1.0 -4.9319860887 -0.0496067599 0.0000000000
H 1.0 4.9319860887 0.0496067599 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 2.8723080 * 1.4226160 * 2.4564155 * 2.4629199 *
2 C 2.8723080 * 0.0000000 2.4564155 * 1.4226160 * 1.4213034 *
3 C 1.4226160 * 2.4564155 * 0.0000000 2.8045451 * 1.4023604 *
4 C 2.4564155 * 1.4226160 * 2.8045451 * 0.0000000 2.4345683 *
5 C 2.4629199 * 1.4213034 * 1.4023604 * 2.4345683 * 0.0000000
6 C 1.4213034 * 2.4629199 * 2.4345683 * 1.4023604 * 2.8146052 *
7 H 2.1776539 * 3.4490295 1.0990176 * 3.9035626 2.1690957 *
8 H 3.4490295 2.1776539 * 3.9035626 1.0990176 * 3.4305873
9 H 3.4498893 2.1850467 * 2.1634757 * 3.4355783 1.0978585 *
10 H 2.1850467 * 3.4498893 3.4355783 2.1634757 * 3.9123901
11 C 4.3698760 1.4981126 * 3.8458521 2.5213566 * 2.5646575 *
12 C 1.4981126 * 4.3698760 2.5213566 * 3.8458521 3.8208132
13 H 4.9064257 2.1936826 * 4.6500405 2.6589546 * 3.4982835
14 H 2.1936826 * 4.9064257 2.6589546 * 4.6500405 4.0599499
15 C 5.2997449 2.5385221 * 4.4706551 3.7884420 3.0707455
16 C 2.5385221 * 5.2997449 3.7884420 4.4706551 4.9937798
17 H 5.2611423 2.8415821 * 4.1928612 4.2404930 2.8307776 *
18 H 2.8415821 * 5.2611423 4.2404930 4.1928612 5.2513645
19 H 6.3510375 3.5275055 5.5644164 4.6501507 4.1659330
20 H 3.5275055 6.3510375 4.6501507 5.5644164 5.9380046
6 C 7 H 8 H 9 H 10 H
1 C 1.4213034 * 2.1776539 * 3.4490295 3.4498893 2.1850467 *
2 C 2.4629199 * 3.4490295 2.1776539 * 2.1850467 * 3.4498893
3 C 2.4345683 * 1.0990176 * 3.9035626 2.1634757 * 3.4355783
4 C 1.4023604 * 3.9035626 1.0990176 * 3.4355783 2.1634757 *
5 C 2.8146052 * 2.1690957 * 3.4305873 1.0978585 * 3.9123901
6 C 0.0000000 3.4305873 2.1690957 * 3.9123901 1.0978585 *
7 H 3.4305873 0.0000000 5.0025802 2.4859785 * 4.3455614
8 H 2.1690957 * 5.0025802 0.0000000 4.3455614 2.4859785 *
9 H 3.9123901 2.4859785 * 4.3455614 0.0000000 5.0102073
10 H 1.0978585 * 4.3455614 2.4859785 * 5.0102073 0.0000000
11 C 3.8208132 4.7313868 2.7096058 * 2.7965949 * 4.6845732
12 C 2.5646575 * 2.7096058 * 4.7313868 4.6845732 2.7965949 *
13 H 4.0599499 5.6228405 2.3783920 * 3.8704386 4.7255659
14 H 3.4982835 2.3783920 * 5.6228405 4.7255659 3.8704386
15 C 4.9937798 5.1464254 4.0538283 2.7854284 * 5.9328569
16 C 3.0707455 4.0538283 5.1464254 5.9328569 2.7854284 *
17 H 5.2513645 4.6597940 4.7358583 2.1762524 * 6.2804573
18 H 2.8307776 * 4.7358583 4.6597940 6.2804573 2.1762524 *
19 H 5.9380046 6.2380687 4.7173402 3.8444383 6.8136098
20 H 4.1659330 4.7173402 6.2380687 6.8136098 3.8444383
11 C 12 C 13 H 14 H 15 C
1 C 4.3698760 1.4981126 * 4.9064257 2.1936826 * 5.2997449
2 C 1.4981126 * 4.3698760 2.1936826 * 4.9064257 2.5385221 *
3 C 3.8458521 2.5213566 * 4.6500405 2.6589546 * 4.4706551
4 C 2.5213566 * 3.8458521 2.6589546 * 4.6500405 3.7884420
5 C 2.5646575 * 3.8208132 3.4982835 4.0599499 3.0707455
6 C 3.8208132 2.5646575 * 4.0599499 3.4982835 4.9937798
7 H 4.7313868 2.7096058 * 5.6228405 2.3783920 * 5.1464254
8 H 2.7096058 * 4.7313868 2.3783920 * 5.6228405 4.0538283
9 H 2.7965949 * 4.6845732 3.8704386 4.7255659 2.7854284 *
10 H 4.6845732 2.7965949 * 4.7255659 3.8704386 5.9328569
11 C 0.0000000 5.8677220 1.1002820 * 6.3847192 1.3442271 *
12 C 5.8677220 0.0000000 6.3847192 1.1002820 * 6.7686371
13 H 1.1002820 * 6.3847192 0.0000000 7.0370704 2.1124501 *
14 H 6.3847192 1.1002820 * 7.0370704 0.0000000 7.1206775
15 C 1.3442271 * 6.7686371 2.1124501 * 7.1206775 0.0000000
16 C 6.7686371 1.3442271 * 7.1206775 2.1124501 * 7.7982452
17 H 2.1455187 * 6.6513878 3.1090817 6.8354166 1.0961708 *
18 H 6.6513878 2.1455187 * 6.8354166 3.1090817 7.7996060
19 H 2.1295304 * 7.8316075 2.4492960 * 8.2106653 1.0964350 *
20 H 7.8316075 2.1295304 * 8.2106653 2.4492960 * 8.8237203
16 C 17 H 18 H 19 H 20 H
1 C 2.5385221 * 5.2611423 2.8415821 * 6.3510375 3.5275055
2 C 5.2997449 2.8415821 * 5.2611423 3.5275055 6.3510375
3 C 3.7884420 4.1928612 4.2404930 5.5644164 4.6501507
4 C 4.4706551 4.2404930 4.1928612 4.6501507 5.5644164
5 C 4.9937798 2.8307776 * 5.2513645 4.1659330 5.9380046
6 C 3.0707455 5.2513645 2.8307776 * 5.9380046 4.1659330
7 H 4.0538283 4.6597940 4.7358583 6.2380687 4.7173402
8 H 5.1464254 4.7358583 4.6597940 4.7173402 6.2380687
9 H 5.9328569 2.1762524 * 6.2804573 3.8444383 6.8136098
10 H 2.7854284 * 6.2804573 2.1762524 * 6.8136098 3.8444383
11 C 6.7686371 2.1455187 * 6.6513878 2.1295304 * 7.8316075
12 C 1.3442271 * 6.6513878 2.1455187 * 7.8316075 2.1295304 *
13 H 7.1206775 3.1090817 6.8354166 2.4492960 * 8.2106653
14 H 2.1124501 * 6.8354166 3.1090817 8.2106653 2.4492960 *
15 C 7.7982452 1.0961708 * 7.7996060 1.0964350 * 8.8237203
16 C 0.0000000 7.7996060 1.0961708 * 8.8237203 1.0964350 *
17 H 7.7996060 0.0000000 7.9535061 1.8601134 * 8.7648733
18 H 1.0961708 * 7.9535061 0.0000000 8.7648733 1.8601134 *
19 H 8.8237203 1.8601134 * 8.7648733 0.0000000 9.8644711
20 H 1.0964350 * 8.7648733 1.8601134 * 9.8644711 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 10.9 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 12.3 SECONDS, CPU UTILIZATION IS 88.57%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347775
24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 11.0 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 12.4 SECONDS, CPU UTILIZATION IS 88.34%
--------------------------
R-B3LYP SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -382.0519008195 -382.0519008195 0.001305473 0.000959800
2 1 0 -382.0519100359 -0.0000092164 0.000944380 0.000208763
3 2 0 -382.0519097982 0.0000002377 0.000669070 0.000376553
4 3 0 -382.0519102742 -0.0000004760 0.000084391 0.000045347
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -382.0506508722 0.0012594020 0.000381632 0.000431986
6 5 0 -382.0506515606 -0.0000006884 0.000187054 0.000085767
7 6 0 -382.0506515996 -0.0000000390 0.000159094 0.000081139
8 7 0 -382.0506516227 -0.0000000231 0.000074710 0.000040550
9 8 0 -382.0506516287 -0.0000000061 0.000010677 0.000007949
10 9 0 -382.0506516290 -0.0000000002 0.000000649 0.000000464
11 10 0 -382.0506516290 -0.0000000000 0.000000244 0.000000147
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.5 SECONDS ( 0.8 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-B3LYP ENERGY IS -382.0506516290 AFTER 11 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -46.5260056428
TOTAL ELECTRON NUMBER = 69.9994339342
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 9.09 TOTAL CPU TIME= 20.1 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 73.85%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 20.1 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 27.3 SECONDS, CPU UTILIZATION IS 73.73%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS.
CPU 0: STEP CPU TIME= 2.98 TOTAL CPU TIME= 23.1 ( 0.4 MIN)
TOTAL WALL CLOCK TIME= 31.6 SECONDS, CPU UTILIZATION IS 73.11%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 23.2 ( 0.4 MIN)
TOTAL WALL CLOCK TIME= 31.7 SECONDS, CPU UTILIZATION IS 73.10%
NSERCH= 1 ENERGY= -382.0506516
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0001663 -0.0006348 0.0000000
2 C 6.0 -0.0001663 0.0006348 0.0000000
3 C 6.0 -0.0006763 0.0000276 0.0000000
4 C 6.0 0.0006763 -0.0000276 0.0000000
5 C 6.0 -0.0000885 0.0003955 0.0000000
6 C 6.0 0.0000885 -0.0003955 0.0000000
7 H 1.0 0.0003306 -0.0000105 0.0000000
8 H 1.0 -0.0003306 0.0000105 0.0000000
9 H 1.0 -0.0001195 -0.0000884 0.0000000
10 H 1.0 0.0001195 0.0000884 0.0000000
11 C 6.0 -0.0010067 0.0001455 0.0000000
12 C 6.0 0.0010067 -0.0001455 0.0000000
13 H 1.0 0.0004211 -0.0000946 0.0000000
14 H 1.0 -0.0004211 0.0000946 0.0000000
15 C 6.0 0.0008918 -0.0005077 0.0000000
16 C 6.0 -0.0008918 0.0005077 0.0000000
17 H 1.0 -0.0001609 -0.0000044 0.0000000
18 H 1.0 0.0001609 0.0000044 0.0000000
19 H 1.0 0.0000181 0.0000625 0.0000000
20 H 1.0 -0.0000181 -0.0000625 0.0000000
MAXIMUM GRADIENT = 0.0010067 RMS GRADIENT = 0.0003410
NSERCH: 1 E= -382.0506516290 GRAD. MAX= 0.0010067 R.M.S.= 0.0003410
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000162964
PREDICTED ENERGY CHANGE WAS -0.0000321370 RATIO= 0.507
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.013450
RADIUS OF STEP TAKEN= 0.01345 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -1.4163562525 0.2363889809 -0.0000000000
C 6.0 -0.4878669510 1.3143330851 0.0000000000
C 6.0 0.8959018190 1.0859521811 0.0000000000
H 1.0 -0.8682117934 2.3453678383 0.0000000000
H 1.0 1.5835427974 1.9417698062 -0.0000000000
C 6.0 2.8841420159 -0.5351421707 -0.0000000000
H 1.0 3.1300656581 -1.6077976989 0.0000000000
C 6.0 3.8838685131 0.3637916496 0.0000000000
H 1.0 3.7046900145 1.4455345979 0.0000000000
H 1.0 4.9337119489 0.0486449057 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 1.4163562525 -0.2363889809 0.0000000000
C 6.0 -1.4163562525 0.2363889809 -0.0000000000
C 6.0 0.4878669510 -1.3143330851 -0.0000000000
C 6.0 -0.4878669510 1.3143330851 0.0000000000
C 6.0 -0.8959018190 -1.0859521811 0.0000000000
C 6.0 0.8959018190 1.0859521811 0.0000000000
H 1.0 0.8682117934 -2.3453678383 0.0000000000
H 1.0 -0.8682117934 2.3453678383 0.0000000000
H 1.0 -1.5835427974 -1.9417698062 0.0000000000
H 1.0 1.5835427974 1.9417698062 -0.0000000000
C 6.0 -2.8841420159 0.5351421707 0.0000000000
C 6.0 2.8841420159 -0.5351421707 -0.0000000000
H 1.0 -3.1300656581 1.6077976989 0.0000000000
H 1.0 3.1300656581 -1.6077976989 0.0000000000
C 6.0 -3.8838685131 -0.3637916496 0.0000000000
C 6.0 3.8838685131 0.3637916496 0.0000000000
H 1.0 -3.7046900145 -1.4455345979 0.0000000000
H 1.0 3.7046900145 1.4455345979 0.0000000000
H 1.0 -4.9337119489 -0.0486449057 0.0000000000
H 1.0 4.9337119489 0.0486449057 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 2.8718947 * 1.4226932 * 2.4557697 * 2.4633910 *
2 C 2.8718947 * 0.0000000 2.4557697 * 1.4226932 * 1.4210767 *
3 C 1.4226932 * 2.4557697 * 0.0000000 2.8039156 * 1.4024884 *
4 C 2.4557697 * 1.4226932 * 2.8039156 * 0.0000000 2.4347201 *
5 C 2.4633910 * 1.4210767 * 1.4024884 * 2.4347201 * 0.0000000
6 C 1.4210767 * 2.4633910 * 2.4347201 * 1.4024884 * 2.8156223 *
7 H 2.1790489 * 3.4474221 1.0989517 * 3.9028657 2.1675388 *
8 H 3.4474221 2.1790489 * 3.9028657 1.0989517 * 3.4314317
9 H 3.4507562 2.1845656 * 2.1643510 * 3.4355075 1.0978497 *
10 H 2.1845656 * 3.4507562 3.4355075 2.1643510 * 3.9134059
11 C 4.3691585 1.4978813 * 3.8459073 2.5197763 * 2.5653549 *
12 C 1.4978813 * 4.3691585 2.5197763 * 3.8459073 3.8199638
13 H 4.9062182 2.1948945 * 4.6506220 2.6584461 * 3.4996823
14 H 2.1948945 * 4.9062182 2.6584461 * 4.6506220 4.0596474
15 C 5.3017557 2.5394554 * 4.4738797 3.7879981 3.0739975
16 C 2.5394554 * 5.3017557 3.7879981 4.4738797 4.9947934
17 H 5.2618578 2.8399539 * 4.1946094 4.2384927 2.8317116 *
18 H 2.8399539 * 5.2618578 4.2384927 4.1946094 5.2510828
19 H 6.3528430 3.5288859 5.5673588 4.6500803 4.1689228
20 H 3.5288859 6.3528430 4.6500803 5.5673588 5.9389988
6 C 7 H 8 H 9 H 10 H
1 C 1.4210767 * 2.1790489 * 3.4474221 3.4507562 2.1845656 *
2 C 2.4633910 * 3.4474221 2.1790489 * 2.1845656 * 3.4507562
3 C 2.4347201 * 1.0989517 * 3.9028657 2.1643510 * 3.4355075
4 C 1.4024884 * 3.9028657 1.0989517 * 3.4355075 2.1643510 *
5 C 2.8156223 * 2.1675388 * 3.4314317 1.0978497 * 3.9134059
6 C 0.0000000 3.4314317 2.1675388 * 3.9134059 1.0978497 *
7 H 3.4314317 0.0000000 5.0018165 2.4847519 * 4.3464063
8 H 2.1675388 * 5.0018165 0.0000000 4.3464063 2.4847519 *
9 H 3.9134059 2.4847519 * 4.3464063 0.0000000 5.0112185
10 H 1.0978497 * 4.3464063 2.4847519 * 5.0112185 0.0000000
11 C 3.8199638 4.7304859 2.7094080 * 2.7976153 * 4.6838882
12 C 2.5653549 * 2.7094080 * 4.7304859 4.6838882 2.7976153 *
13 H 4.0596474 5.6226097 2.3790739 * 3.8718423 4.7254251
14 H 3.4996823 2.3790739 * 5.6226097 4.7254251 3.8718423
15 C 4.9947934 5.1486806 4.0538538 2.7895364 * 5.9336498
16 C 3.0739975 4.0538538 5.1486806 5.9336498 2.7895364 *
17 H 5.2510828 4.6605934 4.7346119 2.1784203 * 6.2800667
18 H 2.8317116 * 4.7346119 4.6605934 6.2800667 2.1784203 *
19 H 5.9389988 6.2399724 4.7180068 3.8480586 6.8144230
20 H 4.1689228 4.7180068 6.2399724 6.8144230 3.8480586
11 C 12 C 13 H 14 H 15 C
1 C 4.3691585 1.4978813 * 4.9062182 2.1948945 * 5.3017557
2 C 1.4978813 * 4.3691585 2.1948945 * 4.9062182 2.5394554 *
3 C 3.8459073 2.5197763 * 4.6506220 2.6584461 * 4.4738797
4 C 2.5197763 * 3.8459073 2.6584461 * 4.6506220 3.7879981
5 C 2.5653549 * 3.8199638 3.4996823 4.0596474 3.0739975
6 C 3.8199638 2.5653549 * 4.0596474 3.4996823 4.9947934
7 H 4.7304859 2.7094080 * 5.6226097 2.3790739 * 5.1486806
8 H 2.7094080 * 4.7304859 2.3790739 * 5.6226097 4.0538538
9 H 2.7976153 * 4.6838882 3.8718423 4.7254251 2.7895364 *
10 H 4.6838882 2.7976153 * 4.7254251 3.8718423 5.9336498
11 C 0.0000000 5.8667375 1.1004855 * 6.3845818 1.3444460 *
12 C 5.8667375 0.0000000 6.3845818 1.1004855 * 6.7701793
13 H 1.1004855 * 6.3845818 0.0000000 7.0377054 2.1107779 *
14 H 6.3845818 1.1004855 * 7.0377054 0.0000000 7.1233997
15 C 1.3444460 * 6.7701793 2.1107779 * 7.1233997 0.0000000
16 C 6.7701793 1.3444460 * 7.1233997 2.1107779 * 7.8017380
17 H 2.1439169 * 6.6514301 3.1069328 6.8366815 1.0964820 *
18 H 6.6514301 2.1439169 * 6.8366815 3.1069328 7.8012744
19 H 2.1310899 * 7.8329765 2.4488655 * 8.2131277 1.0961244 *
20 H 7.8329765 2.1310899 * 8.2131277 2.4488655 * 8.8272209
16 C 17 H 18 H 19 H 20 H
1 C 2.5394554 * 5.2618578 2.8399539 * 6.3528430 3.5288859
2 C 5.3017557 2.8399539 * 5.2618578 3.5288859 6.3528430
3 C 3.7879981 4.1946094 4.2384927 5.5673588 4.6500803
4 C 4.4738797 4.2384927 4.1946094 4.6500803 5.5673588
5 C 4.9947934 2.8317116 * 5.2510828 4.1689228 5.9389988
6 C 3.0739975 5.2510828 2.8317116 * 5.9389988 4.1689228
7 H 4.0538538 4.6605934 4.7346119 6.2399724 4.7180068
8 H 5.1486806 4.7346119 4.6605934 4.7180068 6.2399724
9 H 5.9336498 2.1784203 * 6.2800667 3.8480586 6.8144230
10 H 2.7895364 * 6.2800667 2.1784203 * 6.8144230 3.8480586
11 C 6.7701793 2.1439169 * 6.6514301 2.1310899 * 7.8329765
12 C 1.3444460 * 6.6514301 2.1439169 * 7.8329765 2.1310899 *
13 H 7.1233997 3.1069328 6.8366815 2.4488655 * 8.2131277
14 H 2.1107779 * 6.8366815 3.1069328 8.2131277 2.4488655 *
15 C 7.8017380 1.0964820 * 7.8012744 1.0961244 * 8.8272209
16 C 0.0000000 7.8012744 1.0964820 * 8.8272209 1.0961244 *
17 H 7.8012744 0.0000000 7.9534391 1.8605902 * 8.7666733
18 H 1.0964820 * 7.9534391 0.0000000 8.7666733 1.8605902 *
19 H 8.8272209 1.8605902 * 8.7666733 0.0000000 9.8679035
20 H 1.0961244 * 8.7666733 1.8605902 * 9.8679035 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 23.2 ( 0.4 MIN)
TOTAL WALL CLOCK TIME= 31.7 SECONDS, CPU UTILIZATION IS 73.13%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347693
25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 23.2 ( 0.4 MIN)
TOTAL WALL CLOCK TIME= 31.8 SECONDS, CPU UTILIZATION IS 73.13%
--------------------------
R-B3LYP SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -382.0519385973 -382.0519385973 0.000763749 0.000555572
2 1 0 -382.0519420703 -0.0000034730 0.000319740 0.000112119
3 2 0 -382.0519420888 -0.0000000185 0.000200373 0.000134487
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -382.0506619762 0.0012801126 0.000352234 0.000419510
5 4 0 -382.0506626109 -0.0000006347 0.000432644 0.000134185
6 5 0 -382.0506626222 -0.0000000113 0.000310534 0.000169944
7 6 0 -382.0506627133 -0.0000000911 0.000069766 0.000039057
8 7 0 -382.0506627188 -0.0000000055 0.000009682 0.000006435
9 8 0 -382.0506627191 -0.0000000003 0.000000690 0.000000405
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.8 SECONDS ( 0.8 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-B3LYP ENERGY IS -382.0506627191 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -46.5258866441
TOTAL ELECTRON NUMBER = 69.9994366957
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.41 TOTAL CPU TIME= 30.7 ( 0.5 MIN)
TOTAL WALL CLOCK TIME= 43.4 SECONDS, CPU UTILIZATION IS 70.62%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 30.7 ( 0.5 MIN)
TOTAL WALL CLOCK TIME= 43.5 SECONDS, CPU UTILIZATION IS 70.59%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS.
CPU 0: STEP CPU TIME= 3.10 TOTAL CPU TIME= 33.8 ( 0.6 MIN)
TOTAL WALL CLOCK TIME= 47.8 SECONDS, CPU UTILIZATION IS 70.64%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.08 TOTAL CPU TIME= 33.9 ( 0.6 MIN)
TOTAL WALL CLOCK TIME= 48.0 SECONDS, CPU UTILIZATION IS 70.60%
NSERCH= 2 ENERGY= -382.0506627
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000372 0.0000193 0.0000000
2 C 6.0 -0.0000372 -0.0000193 0.0000000
3 C 6.0 -0.0001083 0.0001784 0.0000000
4 C 6.0 0.0001083 -0.0001784 0.0000000
5 C 6.0 -0.0001630 0.0002030 0.0000000
6 C 6.0 0.0001630 -0.0002030 0.0000000
7 H 1.0 -0.0000010 -0.0000815 0.0000000
8 H 1.0 0.0000010 0.0000815 0.0000000
9 H 1.0 -0.0001991 -0.0000166 0.0000000
10 H 1.0 0.0001991 0.0000166 0.0000000
11 C 6.0 0.0000974 -0.0001272 0.0000000
12 C 6.0 -0.0000974 0.0001272 0.0000000
13 H 1.0 -0.0000034 -0.0000551 0.0000000
14 H 1.0 0.0000034 0.0000551 0.0000000
15 C 6.0 -0.0002139 0.0002726 0.0000000
16 C 6.0 0.0002139 -0.0002726 0.0000000
17 H 1.0 0.0001665 -0.0001382 0.0000000
18 H 1.0 -0.0001665 0.0001382 0.0000000
19 H 1.0 0.0001518 -0.0001409 0.0000000
20 H 1.0 -0.0001518 0.0001409 0.0000000
MAXIMUM GRADIENT = 0.0002726 RMS GRADIENT = 0.0001152
NSERCH: 2 E= -382.0506627191 GRAD. MAX= 0.0002726 R.M.S.= 0.0001152
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000110901
PREDICTED ENERGY CHANGE WAS -0.0000105987 RATIO= 1.046
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.010701
RADIUS OF STEP TAKEN= 0.01070 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -1.4164525871 0.2353287364 -0.0000000000
C 6.0 -0.4889251157 1.3142028361 0.0000000000
C 6.0 0.8949948392 1.0866600426 -0.0000000000
H 1.0 -0.8693711666 2.3450571097 -0.0000000000
H 1.0 1.5819925460 1.9428402781 -0.0000000000
C 6.0 2.8841418861 -0.5348881779 -0.0000000000
H 1.0 3.1301209048 -1.6076196017 -0.0000000000
C 6.0 3.8841913603 0.3637940474 0.0000000000
H 1.0 3.7061403566 1.4454578927 -0.0000000000
H 1.0 4.9336939871 0.0463782536 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 1.4164525871 -0.2353287364 0.0000000000
C 6.0 -1.4164525871 0.2353287364 -0.0000000000
C 6.0 0.4889251157 -1.3142028361 -0.0000000000
C 6.0 -0.4889251157 1.3142028361 0.0000000000
C 6.0 -0.8949948392 -1.0866600426 0.0000000000
C 6.0 0.8949948392 1.0866600426 -0.0000000000
H 1.0 0.8693711666 -2.3450571097 0.0000000000
H 1.0 -0.8693711666 2.3450571097 -0.0000000000
H 1.0 -1.5819925460 -1.9428402781 0.0000000000
H 1.0 1.5819925460 1.9428402781 -0.0000000000
C 6.0 -2.8841418861 0.5348881779 0.0000000000
C 6.0 2.8841418861 -0.5348881779 -0.0000000000
H 1.0 -3.1301209048 1.6076196017 0.0000000000
H 1.0 3.1301209048 -1.6076196017 -0.0000000000
C 6.0 -3.8841913603 -0.3637940474 0.0000000000
C 6.0 3.8841913603 0.3637940474 0.0000000000
H 1.0 -3.7061403566 -1.4454578927 0.0000000000
H 1.0 3.7061403566 1.4454578927 -0.0000000000
H 1.0 -4.9336939871 -0.0463782536 0.0000000000
H 1.0 4.9336939871 0.0463782536 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 2.8717364 * 1.4227707 * 2.4559137 * 2.4632406 *
2 C 2.8717364 * 0.0000000 2.4559137 * 1.4227707 * 1.4211166 *
3 C 1.4227707 * 2.4559137 * 0.0000000 2.8044086 * 1.4025014 *
4 C 2.4559137 * 1.4227707 * 2.8044086 * 0.0000000 2.4349610 *
5 C 2.4632406 * 1.4211166 * 1.4025014 * 2.4349610 * 0.0000000
6 C 1.4211166 * 2.4632406 * 2.4349610 * 1.4025014 * 2.8155609 *
7 H 2.1795073 * 3.4472281 1.0988174 * 3.9032233 2.1671526 *
8 H 3.4472281 2.1795073 * 3.9032233 1.0988174 * 3.4318128
9 H 3.4505462 2.1844504 * 2.1642285 * 3.4355678 1.0977297 *
10 H 2.1844504 * 3.4505462 3.4355678 2.1642285 * 3.9132261
11 C 4.3690213 1.4979478 * 3.8466503 2.5188082 * 2.5663446 *
12 C 1.4979478 * 4.3690213 2.5188082 * 3.8466503 3.8192050
13 H 4.9058933 2.1954137 * 4.6512945 2.6574440 * 3.5007044
14 H 2.1954137 * 4.9058933 2.6574440 * 4.6512945 4.0586889
15 C 5.3022004 2.5394257 * 4.4752011 3.7872822 3.0753587
16 C 2.5394257 * 5.3022004 3.7872822 4.4752011 4.9944407
17 H 5.2635892 2.8403721 * 4.1971183 4.2386556 2.8339504 *
18 H 2.8403721 * 5.2635892 4.2386556 4.1971183 5.2518631
19 H 6.3529571 3.5285048 5.5688578 4.6483493 4.1705248
20 H 3.5285048 6.3529571 4.6483493 5.5688578 5.9377933
6 C 7 H 8 H 9 H 10 H
1 C 1.4211166 * 2.1795073 * 3.4472281 3.4505462 2.1844504 *
2 C 2.4632406 * 3.4472281 2.1795073 * 2.1844504 * 3.4505462
3 C 2.4349610 * 1.0988174 * 3.9032233 2.1642285 * 3.4355678
4 C 1.4025014 * 3.9032233 1.0988174 * 3.4355678 2.1642285 *
5 C 2.8155609 * 2.1671526 * 3.4318128 1.0977297 * 3.9132261
6 C 0.0000000 3.4318128 2.1671526 * 3.9132261 1.0977297 *
7 H 3.4318128 0.0000000 5.0020392 2.4841422 * 4.3467106
8 H 2.1671526 * 5.0020392 0.0000000 4.3467106 2.4841422 *
9 H 3.9132261 2.4841422 * 4.3467106 0.0000000 5.0109196
10 H 1.0977297 * 4.3467106 2.4841422 * 5.0109196 0.0000000
11 C 3.8192050 4.7310617 2.7085075 * 2.7990590 * 4.6828075
12 C 2.5663446 * 2.7085075 * 4.7310617 4.6828075 2.7990590 *
13 H 4.0586889 5.6231299 2.3779831 * 3.8733018 4.7240222
14 H 3.5007044 2.3779831 * 5.6231299 4.7240222 3.8733018
15 C 4.9944407 5.1499282 4.0530255 2.7916852 * 5.9329359
16 C 3.0753587 4.0530255 5.1499282 5.9329359 2.7916852 *
17 H 5.2518631 4.6631089 4.7344760 2.1816033 * 6.2805186
18 H 2.8339504 * 4.7344760 4.6631089 6.2805186 2.1816033 *
19 H 5.9377933 6.2417537 4.7156848 3.8510350 6.8125738
20 H 4.1705248 4.7156848 6.2417537 6.8125738 3.8510350
11 C 12 C 13 H 14 H 15 C
1 C 4.3690213 1.4979478 * 4.9058933 2.1954137 * 5.3022004
2 C 1.4979478 * 4.3690213 2.1954137 * 4.9058933 2.5394257 *
3 C 3.8466503 2.5188082 * 4.6512945 2.6574440 * 4.4752011
4 C 2.5188082 * 3.8466503 2.6574440 * 4.6512945 3.7872822
5 C 2.5663446 * 3.8192050 3.5007044 4.0586889 3.0753587
6 C 3.8192050 2.5663446 * 4.0586889 3.5007044 4.9944407
7 H 4.7310617 2.7085075 * 5.6231299 2.3779831 * 5.1499282
8 H 2.7085075 * 4.7310617 2.3779831 * 5.6231299 4.0530255
9 H 2.7990590 * 4.6828075 3.8733018 4.7240222 2.7916852 *
10 H 4.6828075 2.7990590 * 4.7240222 3.8733018 5.9329359
11 C 0.0000000 5.8666446 1.1005718 * 6.3844887 1.3445180 *
12 C 5.8666446 0.0000000 6.3844887 1.1005718 * 6.7704954
13 H 1.1005718 * 6.3844887 0.0000000 7.0376410 2.1107094 *
14 H 6.3844887 1.1005718 * 7.0376410 0.0000000 7.1237405
15 C 1.3445180 * 6.7704954 2.1107094 * 7.1237405 0.0000000
16 C 6.7704954 1.3445180 * 7.1237405 2.1107094 * 7.8023813
17 H 2.1441670 * 6.6528909 3.1069407 6.8381843 1.0962202 *
18 H 6.6528909 2.1441670 * 6.8381843 3.1069407 7.8029820
19 H 2.1303836 * 7.8330837 2.4471585 * 8.2135611 1.0964527 *
20 H 7.8330837 2.1303836 * 8.2135611 2.4471585 * 8.8274200
16 C 17 H 18 H 19 H 20 H
1 C 2.5394257 * 5.2635892 2.8403721 * 6.3529571 3.5285048
2 C 5.3022004 2.8403721 * 5.2635892 3.5285048 6.3529571
3 C 3.7872822 4.1971183 4.2386556 5.5688578 4.6483493
4 C 4.4752011 4.2386556 4.1971183 4.6483493 5.5688578
5 C 4.9944407 2.8339504 * 5.2518631 4.1705248 5.9377933
6 C 3.0753587 5.2518631 2.8339504 * 5.9377933 4.1705248
7 H 4.0530255 4.6631089 4.7344760 6.2417537 4.7156848
8 H 5.1499282 4.7344760 4.6631089 4.7156848 6.2417537
9 H 5.9329359 2.1816033 * 6.2805186 3.8510350 6.8125738
10 H 2.7916852 * 6.2805186 2.1816033 * 6.8125738 3.8510350
11 C 6.7704954 2.1441670 * 6.6528909 2.1303836 * 7.8330837
12 C 1.3445180 * 6.6528909 2.1441670 * 7.8330837 2.1303836 *
13 H 7.1237405 3.1069407 6.8381843 2.4471585 * 8.2135611
14 H 2.1107094 * 6.8381843 3.1069407 8.2135611 2.4471585 *
15 C 7.8023813 1.0962202 * 7.8029820 1.0964527 * 8.8274200
16 C 0.0000000 7.8029820 1.0962202 * 8.8274200 1.0964527 *
17 H 7.8029820 0.0000000 7.9560857 1.8612662 * 8.7676857
18 H 1.0962202 * 7.9560857 0.0000000 8.7676857 1.8612662 *
19 H 8.8274200 1.8612662 * 8.7676857 0.0000000 9.8678239
20 H 1.0964527 * 8.7676857 1.8612662 * 9.8678239 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 33.9 ( 0.6 MIN)
TOTAL WALL CLOCK TIME= 48.0 SECONDS, CPU UTILIZATION IS 70.61%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347662
25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 33.9 ( 0.6 MIN)
TOTAL WALL CLOCK TIME= 48.1 SECONDS, CPU UTILIZATION IS 70.60%
--------------------------
R-B3LYP SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -382.0519358236 -382.0519358236 0.000584548 0.000353698
2 1 0 -382.0519375757 -0.0000017520 0.000196107 0.000077673
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
3 2 0 -382.0506641394 0.0012734363 0.000316130 0.000402030
4 3 0 -382.0506647593 -0.0000006199 0.000442746 0.000114461
5 4 0 -382.0506647395 0.0000000198 0.000304212 0.000161896
6 5 0 -382.0506648231 -0.0000000836 0.000041713 0.000026685
7 6 0 -382.0506648264 -0.0000000033 0.000007482 0.000006155
8 7 0 -382.0506648265 -0.0000000001 0.000000957 0.000000768
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.9 SECONDS ( 0.9 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-B3LYP ENERGY IS -382.0506648265 AFTER 8 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -46.5257754867
TOTAL ELECTRON NUMBER = 69.9994387428
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.45 TOTAL CPU TIME= 41.4 ( 0.7 MIN)
TOTAL WALL CLOCK TIME= 57.6 SECONDS, CPU UTILIZATION IS 71.85%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 41.4 ( 0.7 MIN)
TOTAL WALL CLOCK TIME= 57.6 SECONDS, CPU UTILIZATION IS 71.85%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS.
CPU 0: STEP CPU TIME= 3.07 TOTAL CPU TIME= 44.5 ( 0.7 MIN)
TOTAL WALL CLOCK TIME= 61.1 SECONDS, CPU UTILIZATION IS 72.75%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.11 TOTAL CPU TIME= 44.6 ( 0.7 MIN)
TOTAL WALL CLOCK TIME= 61.3 SECONDS, CPU UTILIZATION IS 72.79%
NSERCH= 3 ENERGY= -382.0506648
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000199 0.0004048 0.0000000
2 C 6.0 -0.0000199 -0.0004048 0.0000000
3 C 6.0 0.0001395 -0.0000924 0.0000000
4 C 6.0 -0.0001395 0.0000924 0.0000000
5 C 6.0 -0.0000746 0.0001050 0.0000000
6 C 6.0 0.0000746 -0.0001050 0.0000000
7 H 1.0 -0.0001092 -0.0000244 0.0000000
8 H 1.0 0.0001092 0.0000244 0.0000000
9 H 1.0 -0.0001149 0.0000609 0.0000000
10 H 1.0 0.0001149 -0.0000609 0.0000000
11 C 6.0 0.0001087 0.0002059 0.0000000
12 C 6.0 -0.0001087 -0.0002059 0.0000000
13 H 1.0 -0.0000916 0.0000182 0.0000000
14 H 1.0 0.0000916 -0.0000182 0.0000000
15 C 6.0 0.0000740 -0.0002871 0.0000000
16 C 6.0 -0.0000740 0.0002871 0.0000000
17 H 1.0 0.0001413 0.0000512 0.0000000
18 H 1.0 -0.0001413 -0.0000512 0.0000000
19 H 1.0 -0.0000403 0.0001090 0.0000000
20 H 1.0 0.0000403 -0.0001090 0.0000000
MAXIMUM GRADIENT = 0.0004048 RMS GRADIENT = 0.0001190
NSERCH: 3 E= -382.0506648265 GRAD. MAX= 0.0004048 R.M.S.= 0.0001190
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000021074
PREDICTED ENERGY CHANGE WAS -0.0000021435 RATIO= 0.983
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.013129
RADIUS OF STEP TAKEN= 0.01313 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -1.4166415066 0.2347064442 0.0000000000
C 6.0 -0.4895285738 1.3139328747 0.0000000000
C 6.0 0.8944720676 1.0871984966 -0.0000000000
H 1.0 -0.8709953820 2.3443442487 0.0000000000
H 1.0 1.5803947860 1.9441189792 -0.0000000000
C 6.0 2.8843779130 -0.5341328353 -0.0000000000
H 1.0 3.1296660995 -1.6071508917 -0.0000000000
C 6.0 3.8854936885 0.3631752671 0.0000000000
H 1.0 3.7091077711 1.4450768614 0.0000000000
H 1.0 4.9348591713 0.0449868664 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 1.4166415066 -0.2347064442 -0.0000000000
C 6.0 -1.4166415066 0.2347064442 0.0000000000
C 6.0 0.4895285738 -1.3139328747 -0.0000000000
C 6.0 -0.4895285738 1.3139328747 0.0000000000
C 6.0 -0.8944720676 -1.0871984966 0.0000000000
C 6.0 0.8944720676 1.0871984966 -0.0000000000
H 1.0 0.8709953820 -2.3443442487 -0.0000000000
H 1.0 -0.8709953820 2.3443442487 0.0000000000
H 1.0 -1.5803947860 -1.9441189792 0.0000000000
H 1.0 1.5803947860 1.9441189792 -0.0000000000
C 6.0 -2.8843779130 0.5341328353 0.0000000000
C 6.0 2.8843779130 -0.5341328353 -0.0000000000
H 1.0 -3.1296660995 1.6071508917 0.0000000000
H 1.0 3.1296660995 -1.6071508917 -0.0000000000
C 6.0 -3.8854936885 -0.3631752671 -0.0000000000
C 6.0 3.8854936885 0.3631752671 0.0000000000
H 1.0 -3.7091077711 -1.4450768614 -0.0000000000
H 1.0 3.7091077711 1.4450768614 0.0000000000
H 1.0 -4.9348591713 -0.0449868664 0.0000000000
H 1.0 4.9348591713 0.0449868664 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 2.8719055 * 1.4227678 * 2.4559658 * 2.4633288 *
2 C 2.8719055 * 0.0000000 2.4559658 * 1.4227678 * 1.4213000 *
3 C 1.4227678 * 2.4559658 * 0.0000000 2.8043237 * 1.4024501 *
4 C 2.4559658 * 1.4227678 * 2.8043237 * 0.0000000 2.4350382 *
5 C 2.4633288 * 1.4213000 * 1.4024501 * 2.4350382 * 0.0000000
6 C 1.4213000 * 2.4633288 * 2.4350382 * 1.4024501 * 2.8157279 *
7 H 2.1790597 * 3.4474317 1.0987559 * 3.9030779 2.1673234 *
8 H 3.4474317 2.1790597 * 3.9030779 1.0987559 * 3.4316231
9 H 3.4502634 2.1849703 * 2.1637276 * 3.4358246 1.0976350 *
10 H 2.1849703 * 3.4502634 3.4358246 2.1637276 * 3.9132917
11 C 4.3691969 1.4979674 * 3.8468938 2.5186090 * 2.5667958 *
12 C 1.4979674 * 4.3691969 2.5186090 * 3.8468938 3.8191084
13 H 4.9052371 2.1950073 * 4.6509462 2.6563703 * 3.5008015
14 H 2.1950073 * 4.9052371 2.6563703 * 4.6509462 4.0575902
15 C 5.3036913 2.5402153 * 4.4771375 3.7875151 3.0774047
16 C 2.5402153 * 5.3036913 3.7875151 4.4771375 4.9951633
17 H 5.2667165 2.8420193 * 4.2006840 4.2400265 2.8372964 *
18 H 2.8420193 * 5.2667165 4.2400265 4.2006840 5.2540809
19 H 6.3543335 3.5293178 5.5708353 4.6484005 4.1726410
20 H 3.5293178 6.3543335 4.6484005 5.5708353 5.9382612
6 C 7 H 8 H 9 H 10 H
1 C 1.4213000 * 2.1790597 * 3.4474317 3.4502634 2.1849703 *
2 C 2.4633288 * 3.4474317 2.1790597 * 2.1849703 * 3.4502634
3 C 2.4350382 * 1.0987559 * 3.9030779 2.1637276 * 3.4358246
4 C 1.4024501 * 3.9030779 1.0987559 * 3.4358246 2.1637276 *
5 C 2.8157279 * 2.1673234 * 3.4316231 1.0976350 * 3.9132917
6 C 0.0000000 3.4316231 2.1673234 * 3.9132917 1.0976350 *
7 H 3.4316231 0.0000000 5.0018328 2.4838466 * 4.3467418
8 H 2.1673234 * 5.0018328 0.0000000 4.3467418 2.4838466 *
9 H 3.9132917 2.4838466 * 4.3467418 0.0000000 5.0108867
10 H 1.0976350 * 4.3467418 2.4838466 * 5.0108867 0.0000000
11 C 3.8191084 4.7316444 2.7075034 * 2.8003757 * 4.6821209
12 C 2.5667958 * 2.7075034 * 4.7316444 4.6821209 2.8003757 *
13 H 4.0575902 5.6231313 2.3759309 * 3.8745012 4.7220992
14 H 3.5008015 2.3759309 * 5.6231313 4.7220992 3.8745012
15 C 4.9951633 5.1525934 4.0518961 2.7951501 * 5.9329203
16 C 3.0774047 4.0518961 5.1525934 5.9329203 2.7951501 *
17 H 5.2540809 4.6675504 4.7344054 2.1864268 * 6.2821561
18 H 2.8372964 * 4.7344054 4.6675504 6.2821561 2.1864268 *
19 H 5.9382612 6.2445970 4.7142223 3.8547547 6.8121271
20 H 4.1726410 4.7142223 6.2445970 6.8121271 3.8547547
11 C 12 C 13 H 14 H 15 C
1 C 4.3691969 1.4979674 * 4.9052371 2.1950073 * 5.3036913
2 C 1.4979674 * 4.3691969 2.1950073 * 4.9052371 2.5402153 *
3 C 3.8468938 2.5186090 * 4.6509462 2.6563703 * 4.4771375
4 C 2.5186090 * 3.8468938 2.6563703 * 4.6509462 3.7875151
5 C 2.5667958 * 3.8191084 3.5008015 4.0575902 3.0774047
6 C 3.8191084 2.5667958 * 4.0575902 3.5008015 4.9951633
7 H 4.7316444 2.7075034 * 5.6231313 2.3759309 * 5.1525934
8 H 2.7075034 * 4.7316444 2.3759309 * 5.6231313 4.0518961
9 H 2.8003757 * 4.6821209 3.8745012 4.7220992 2.7951501 *
10 H 4.6821209 2.8003757 * 4.7220992 3.8745012 5.9329203
11 C 0.0000000 5.8668335 1.1006971 * 6.3838720 1.3443938 *
12 C 5.8668335 0.0000000 6.3838720 1.1006971 * 6.7720298
13 H 1.1006971 * 6.3838720 0.0000000 7.0364036 2.1103224 *
14 H 6.3838720 1.1006971 * 7.0364036 0.0000000 7.1246012
15 C 1.3443938 * 6.7720298 2.1103224 * 7.1246012 0.0000000
16 C 6.7720298 1.3443938 * 7.1246012 2.1103224 * 7.8048594
17 H 2.1441666 * 6.6561154 3.1067422 6.8406941 1.0961857 *
18 H 6.6561154 2.1441666 * 6.8406941 3.1067422 7.8069038
19 H 2.1306931 * 7.8345218 2.4470965 * 8.2144339 1.0965454 *
20 H 7.8345218 2.1306931 * 8.2144339 2.4470965 * 8.8297917
16 C 17 H 18 H 19 H 20 H
1 C 2.5402153 * 5.2667165 2.8420193 * 6.3543335 3.5293178
2 C 5.3036913 2.8420193 * 5.2667165 3.5293178 6.3543335
3 C 3.7875151 4.2006840 4.2400265 5.5708353 4.6484005
4 C 4.4771375 4.2400265 4.2006840 4.6484005 5.5708353
5 C 4.9951633 2.8372964 * 5.2540809 4.1726410 5.9382612
6 C 3.0774047 5.2540809 2.8372964 * 5.9382612 4.1726410
7 H 4.0518961 4.6675504 4.7344054 6.2445970 4.7142223
8 H 5.1525934 4.7344054 4.6675504 4.7142223 6.2445970
9 H 5.9329203 2.1864268 * 6.2821561 3.8547547 6.8121271
10 H 2.7951501 * 6.2821561 2.1864268 * 6.8121271 3.8547547
11 C 6.7720298 2.1441666 * 6.6561154 2.1306931 * 7.8345218
12 C 1.3443938 * 6.6561154 2.1441666 * 7.8345218 2.1306931 *
13 H 7.1246012 3.1067422 6.8406941 2.4470965 * 8.2144339
14 H 2.1103224 * 6.8406941 3.1067422 8.2144339 2.4470965 *
15 C 7.8048594 1.0961857 * 7.8069038 1.0965454 * 8.8297917
16 C 0.0000000 7.8069038 1.0961857 * 8.8297917 1.0965454 *
17 H 7.8069038 0.0000000 7.9613385 1.8608381 * 8.7714568
18 H 1.0961857 * 7.9613385 0.0000000 8.7714568 1.8608381 *
19 H 8.8297917 1.8608381 * 8.7714568 0.0000000 9.8701284
20 H 1.0965454 * 8.7714568 1.8608381 * 9.8701284 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 44.6 ( 0.7 MIN)
TOTAL WALL CLOCK TIME= 61.3 SECONDS, CPU UTILIZATION IS 72.80%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347576
25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 44.7 ( 0.7 MIN)
TOTAL WALL CLOCK TIME= 61.3 SECONDS, CPU UTILIZATION IS 72.80%
--------------------------
R-B3LYP SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -382.0519308386 -382.0519308386 0.000581078 0.000446140
2 1 0 -382.0519328774 -0.0000020388 0.000205202 0.000080469
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
3 2 0 -382.0506664011 0.0012664763 0.000298381 0.000384051
4 3 0 -382.0506670336 -0.0000006326 0.000320474 0.000079998
5 4 0 -382.0506670248 0.0000000089 0.000246840 0.000121043
6 5 0 -382.0506670744 -0.0000000496 0.000048793 0.000030982
7 6 0 -382.0506670782 -0.0000000038 0.000002953 0.000001491
8 7 0 -382.0506670782 -0.0000000000 0.000001197 0.000000860
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.8 SECONDS ( 0.9 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-B3LYP ENERGY IS -382.0506670782 AFTER 8 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -46.5256850065
TOTAL ELECTRON NUMBER = 69.9994465128
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.43 TOTAL CPU TIME= 52.1 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 69.3 SECONDS, CPU UTILIZATION IS 75.11%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 52.1 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 69.4 SECONDS, CPU UTILIZATION IS 75.06%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS.
CPU 0: STEP CPU TIME= 3.06 TOTAL CPU TIME= 55.2 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 72.8 SECONDS, CPU UTILIZATION IS 75.81%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.11 TOTAL CPU TIME= 55.3 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 72.9 SECONDS, CPU UTILIZATION IS 75.84%
NSERCH= 4 ENERGY= -382.0506671
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000220 0.0001384 0.0000000
2 C 6.0 -0.0000220 -0.0001384 0.0000000
3 C 6.0 0.0000287 -0.0001702 0.0000000
4 C 6.0 -0.0000287 0.0001702 0.0000000
5 C 6.0 -0.0000645 -0.0000244 0.0000000
6 C 6.0 0.0000645 0.0000244 0.0000000
7 H 1.0 -0.0000592 0.0000455 0.0000000
8 H 1.0 0.0000592 -0.0000455 0.0000000
9 H 1.0 0.0000254 0.0000689 0.0000000
10 H 1.0 -0.0000254 -0.0000689 0.0000000
11 C 6.0 0.0000790 -0.0001680 0.0000000
12 C 6.0 -0.0000790 0.0001680 0.0000000
13 H 1.0 -0.0001054 0.0000937 0.0000000
14 H 1.0 0.0001054 -0.0000937 0.0000000
15 C 6.0 0.0001882 -0.0000319 0.0000000
16 C 6.0 -0.0001882 0.0000319 0.0000000
17 H 1.0 0.0000615 0.0000966 0.0000000
18 H 1.0 -0.0000615 -0.0000966 0.0000000
19 H 1.0 -0.0001394 0.0000373 0.0000000
20 H 1.0 0.0001394 -0.0000373 0.0000000
MAXIMUM GRADIENT = 0.0001882 RMS GRADIENT = 0.0000796
NSERCH: 4 E= -382.0506670782 GRAD. MAX= 0.0001882 R.M.S.= 0.0000796
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000022517
PREDICTED ENERGY CHANGE WAS -0.0000017826 RATIO= 1.263
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.010207
RADIUS OF STEP TAKEN= 0.01021 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -1.4169665278 0.2340941755 0.0000000000
C 6.0 -0.4900136209 1.3133773072 0.0000000000
C 6.0 0.8941244657 1.0876587611 -0.0000000000
H 1.0 -0.8720599395 2.3436774505 0.0000000000
H 1.0 1.5794810853 1.9451169895 -0.0000000000
C 6.0 2.8847520157 -0.5336700701 -0.0000000000
H 1.0 3.1289230361 -1.6068082077 -0.0000000000
C 6.0 3.8865584465 0.3629765708 0.0000000000
H 1.0 3.7114893576 1.4451920241 0.0000000000
H 1.0 4.9354210252 0.0437128571 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 1.4169665278 -0.2340941755 -0.0000000000
C 6.0 -1.4169665278 0.2340941755 0.0000000000
C 6.0 0.4900136209 -1.3133773072 -0.0000000000
C 6.0 -0.4900136209 1.3133773072 0.0000000000
C 6.0 -0.8941244657 -1.0876587611 0.0000000000
C 6.0 0.8941244657 1.0876587611 -0.0000000000
H 1.0 0.8720599395 -2.3436774505 -0.0000000000
H 1.0 -0.8720599395 2.3436774505 0.0000000000
H 1.0 -1.5794810853 -1.9451169895 0.0000000000
H 1.0 1.5794810853 1.9451169895 -0.0000000000
C 6.0 -2.8847520157 0.5336700701 0.0000000000
C 6.0 2.8847520157 -0.5336700701 -0.0000000000
H 1.0 -3.1289230361 1.6068082077 0.0000000000
H 1.0 3.1289230361 -1.6068082077 -0.0000000000
C 6.0 -3.8865584465 -0.3629765708 -0.0000000000
C 6.0 3.8865584465 0.3629765708 0.0000000000
H 1.0 -3.7114893576 -1.4451920241 -0.0000000000
H 1.0 3.7114893576 1.4451920241 0.0000000000
H 1.0 -4.9354210252 -0.0437128571 0.0000000000
H 1.0 4.9354210252 0.0437128571 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 2.8723469 * 1.4227065 * 2.4558586 * 2.4636790 *
2 C 2.8723469 * 0.0000000 2.4558586 * 1.4227065 * 1.4214059 *
3 C 1.4227065 * 2.4558586 * 0.0000000 2.8036214 * 1.4024219 *
4 C 2.4558586 * 1.4227065 * 2.8036214 * 0.0000000 2.4348059 *
5 C 2.4636790 * 1.4214059 * 1.4024219 * 2.4348059 * 0.0000000
6 C 1.4214059 * 2.4636790 * 2.4348059 * 1.4024219 * 2.8159973 *
7 H 2.1788219 * 3.4473974 1.0988529 * 3.9024728 2.1672541 *
8 H 3.4473974 2.1788219 * 3.9024728 1.0988529 * 3.4314072
9 H 3.4505503 2.1852625 * 2.1637706 * 3.4358004 1.0977014 *
10 H 2.1852625 * 3.4505503 3.4358004 2.1637706 * 3.9136240
11 C 4.3696961 1.4980454 * 3.8471583 2.5184748 * 2.5673537 *
12 C 1.4980454 * 4.3696961 2.5184748 * 3.8471583 3.8192684
13 H 4.9044912 2.1943425 * 4.6501813 2.6551732 * 3.5006395
14 H 2.1943425 * 4.9044912 2.6551732 * 4.6501813 4.0564057
15 C 5.3050907 2.5407435 * 4.4785762 3.7877010 3.0789325
16 C 2.5407435 * 5.3050907 3.7877010 4.4785762 4.9959255
17 H 5.2695178 2.8433848 * 4.2035702 4.2411803 2.8399604 *
18 H 2.8433848 * 5.2695178 4.2411803 4.2035702 5.2561404
19 H 6.3552398 3.5294049 5.5720184 4.6479394 4.1739551
20 H 3.5294049 6.3552398 4.6479394 5.5720184 5.9383165
6 C 7 H 8 H 9 H 10 H
1 C 1.4214059 * 2.1788219 * 3.4473974 3.4505503 2.1852625 *
2 C 2.4636790 * 3.4473974 2.1788219 * 2.1852625 * 3.4505503
3 C 2.4348059 * 1.0988529 * 3.9024728 2.1637706 * 3.4358004
4 C 1.4024219 * 3.9024728 1.0988529 * 3.4358004 2.1637706 *
5 C 2.8159973 * 2.1672541 * 3.4314072 1.0977014 * 3.9136240
6 C 0.0000000 3.4314072 2.1672541 * 3.9136240 1.0977014 *
7 H 3.4314072 0.0000000 5.0013248 2.4837278 * 4.3467462
8 H 2.1672541 * 5.0013248 0.0000000 4.3467462 2.4837278 *
9 H 3.9136240 2.4837278 * 4.3467462 0.0000000 5.0112835
10 H 1.0977014 * 4.3467462 2.4837278 * 5.0112835 0.0000000
11 C 3.8192684 4.7320994 2.7068535 * 2.8014492 * 4.6820465
12 C 2.5673537 * 2.7068535 * 4.7320994 4.6820465 2.8014492 *
13 H 4.0564057 5.6226508 2.3741119 * 3.8751701 4.7205426
14 H 3.5006395 2.3741119 * 5.6226508 4.7205426 3.8751701
15 C 4.9959255 5.1543792 4.0513180 2.7974585 * 5.9333704
16 C 3.0789325 4.0513180 5.1543792 5.9333704 2.7974585 *
17 H 5.2561404 4.6707815 4.7347536 2.1898366 * 6.2839926
18 H 2.8399604 * 4.7347536 4.6707815 6.2839926 2.1898366 *
19 H 5.9383165 6.2463327 4.7128055 3.8571584 6.8117100
20 H 4.1739551 4.7128055 6.2463327 6.8117100 3.8571584
11 C 12 C 13 H 14 H 15 C
1 C 4.3696961 1.4980454 * 4.9044912 2.1943425 * 5.3050907
2 C 1.4980454 * 4.3696961 2.1943425 * 4.9044912 2.5407435 *
3 C 3.8471583 2.5184748 * 4.6501813 2.6551732 * 4.4785762
4 C 2.5184748 * 3.8471583 2.6551732 * 4.6501813 3.7877010
5 C 2.5673537 * 3.8192684 3.5006395 4.0564057 3.0789325
6 C 3.8192684 2.5673537 * 4.0564057 3.5006395 4.9959255
7 H 4.7320994 2.7068535 * 5.6226508 2.3741119 * 5.1543792
8 H 2.7068535 * 4.7320994 2.3741119 * 5.6226508 4.0513180
9 H 2.8014492 * 4.6820465 3.8751701 4.7205426 2.7974585 *
10 H 4.6820465 2.8014492 * 4.7205426 3.8751701 5.9333704
11 C 0.0000000 5.8674008 1.1005657 * 6.3832543 1.3444669 *
12 C 5.8674008 0.0000000 6.3832543 1.1005657 * 6.7734616
13 H 1.1005657 * 6.3832543 0.0000000 7.0347685 2.1104652 *
14 H 6.3832543 1.1005657 * 7.0347685 0.0000000 7.1248928
15 C 1.3444669 * 6.7734616 2.1104652 * 7.1248928 0.0000000
16 C 6.7734616 1.3444669 * 7.1248928 2.1104652 * 7.8069427
17 H 2.1446188 * 6.6589243 3.1071030 6.8423214 1.0962844 *
18 H 6.6589243 2.1446188 * 6.8423214 3.1071030 7.8102371
19 H 2.1304024 * 7.8355066 2.4469685 * 8.2144332 1.0963768 *
20 H 7.8355066 2.1304024 * 8.2144332 2.4469685 * 8.8313486
16 C 17 H 18 H 19 H 20 H
1 C 2.5407435 * 5.2695178 2.8433848 * 6.3552398 3.5294049
2 C 5.3050907 2.8433848 * 5.2695178 3.5294049 6.3552398
3 C 3.7877010 4.2035702 4.2411803 5.5720184 4.6479394
4 C 4.4785762 4.2411803 4.2035702 4.6479394 5.5720184
5 C 4.9959255 2.8399604 * 5.2561404 4.1739551 5.9383165
6 C 3.0789325 5.2561404 2.8399604 * 5.9383165 4.1739551
7 H 4.0513180 4.6707815 4.7347536 6.2463327 4.7128055
8 H 5.1543792 4.7347536 4.6707815 4.7128055 6.2463327
9 H 5.9333704 2.1898366 * 6.2839926 3.8571584 6.8117100
10 H 2.7974585 * 6.2839926 2.1898366 * 6.8117100 3.8571584
11 C 6.7734616 2.1446188 * 6.6589243 2.1304024 * 7.8355066
12 C 1.3444669 * 6.6589243 2.1446188 * 7.8355066 2.1304024 *
13 H 7.1248928 3.1071030 6.8423214 2.4469685 * 8.2144332
14 H 2.1104652 * 6.8423214 3.1071030 8.2144332 2.4469685 *
15 C 7.8069427 1.0962844 * 7.8102371 1.0963768 * 8.8313486
16 C 0.0000000 7.8102371 1.0962844 * 8.8313486 1.0963768 *
17 H 7.8102371 0.0000000 7.9658605 1.8606861 * 8.7741608
18 H 1.0962844 * 7.9658605 0.0000000 8.7741608 1.8606861 *
19 H 8.8313486 1.8606861 * 8.7741608 0.0000000 9.8712292
20 H 1.0963768 * 8.7741608 1.8606861 * 9.8712292 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 55.3 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 72.9 SECONDS, CPU UTILIZATION IS 75.84%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347502
26 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 55.3 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 72.9 SECONDS, CPU UTILIZATION IS 75.85%
--------------------------
R-B3LYP SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -382.0519269652 -382.0519269652 0.000455072 0.000358588
2 1 0 -382.0519284667 -0.0000015015 0.000207282 0.000081719
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
3 2 0 -382.0506670391 0.0012614276 0.000320807 0.000386880
4 3 0 -382.0506676546 -0.0000006155 0.000475659 0.000124514
5 4 0 -382.0506676261 0.0000000285 0.000320357 0.000173465
6 5 0 -382.0506677275 -0.0000001014 0.000038679 0.000024928
7 6 0 -382.0506677305 -0.0000000030 0.000004632 0.000002850
8 7 0 -382.0506677305 -0.0000000000 0.000000984 0.000000707
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.7 SECONDS ( 0.8 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-B3LYP ENERGY IS -382.0506677305 AFTER 8 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -46.5255500842
TOTAL ELECTRON NUMBER = 69.9994549324
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.29 TOTAL CPU TIME= 62.6 ( 1.0 MIN)
TOTAL WALL CLOCK TIME= 81.8 SECONDS, CPU UTILIZATION IS 76.52%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 62.7 ( 1.0 MIN)
TOTAL WALL CLOCK TIME= 81.9 SECONDS, CPU UTILIZATION IS 76.47%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS.
CPU 0: STEP CPU TIME= 3.06 TOTAL CPU TIME= 65.7 ( 1.1 MIN)
TOTAL WALL CLOCK TIME= 86.7 SECONDS, CPU UTILIZATION IS 75.76%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.13 TOTAL CPU TIME= 65.8 ( 1.1 MIN)
TOTAL WALL CLOCK TIME= 86.9 SECONDS, CPU UTILIZATION IS 75.77%
NSERCH= 5 ENERGY= -382.0506677
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000420 -0.0000414 0.0000000
2 C 6.0 -0.0000420 0.0000414 0.0000000
3 C 6.0 -0.0000426 0.0000743 0.0000000
4 C 6.0 0.0000426 -0.0000743 0.0000000
5 C 6.0 0.0000330 -0.0001071 0.0000000
6 C 6.0 -0.0000330 0.0001071 0.0000000
7 H 1.0 -0.0000181 -0.0000114 0.0000000
8 H 1.0 0.0000181 0.0000114 0.0000000
9 H 1.0 0.0000102 0.0000254 0.0000000
10 H 1.0 -0.0000102 -0.0000254 0.0000000
11 C 6.0 -0.0000327 -0.0000160 0.0000000
12 C 6.0 0.0000327 0.0000160 0.0000000
13 H 1.0 0.0000078 0.0000075 0.0000000
14 H 1.0 -0.0000078 -0.0000075 0.0000000
15 C 6.0 -0.0000077 -0.0000068 0.0000000
16 C 6.0 0.0000077 0.0000068 0.0000000
17 H 1.0 0.0000107 0.0000108 0.0000000
18 H 1.0 -0.0000107 -0.0000108 0.0000000
19 H 1.0 0.0000015 0.0000035 0.0000000
20 H 1.0 -0.0000015 -0.0000035 0.0000000
MAXIMUM GRADIENT = 0.0001071 RMS GRADIENT = 0.0000296
NSERCH: 5 E= -382.0506677305 GRAD. MAX= 0.0001071 R.M.S.= 0.0000296
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000006523
PREDICTED ENERGY CHANGE WAS -0.0000007160 RATIO= 0.911
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.000917
RADIUS OF STEP TAKEN= 0.00092 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -1.4168673288 0.2341505881 0.0000000000
C 6.0 -0.4900322136 1.3135419790 0.0000000000
C 6.0 0.8940976886 1.0875715773 -0.0000000000
H 1.0 -0.8722230618 2.3437685965 0.0000000000
H 1.0 1.5794302948 1.9451120758 -0.0000000000
C 6.0 2.8846551287 -0.5337120167 -0.0000000000
H 1.0 3.1289437133 -1.6068040753 -0.0000000000
C 6.0 3.8864709090 0.3629441311 0.0000000000
H 1.0 3.7115440388 1.4452033200 0.0000000000
H 1.0 4.9353327682 0.0437267380 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 1.4168673288 -0.2341505881 -0.0000000000
C 6.0 -1.4168673288 0.2341505881 0.0000000000
C 6.0 0.4900322136 -1.3135419790 -0.0000000000
C 6.0 -0.4900322136 1.3135419790 0.0000000000
C 6.0 -0.8940976886 -1.0875715773 0.0000000000
C 6.0 0.8940976886 1.0875715773 -0.0000000000
H 1.0 0.8722230618 -2.3437685965 -0.0000000000
H 1.0 -0.8722230618 2.3437685965 0.0000000000
H 1.0 -1.5794302948 -1.9451120758 0.0000000000
H 1.0 1.5794302948 1.9451120758 -0.0000000000
C 6.0 -2.8846551287 0.5337120167 0.0000000000
C 6.0 2.8846551287 -0.5337120167 -0.0000000000
H 1.0 -3.1289437133 1.6068040753 0.0000000000
H 1.0 3.1289437133 -1.6068040753 -0.0000000000
C 6.0 -3.8864709090 -0.3629441311 -0.0000000000
C 6.0 3.8864709090 0.3629441311 0.0000000000
H 1.0 -3.7115440388 -1.4452033200 -0.0000000000
H 1.0 3.7115440388 1.4452033200 0.0000000000
H 1.0 -4.9353327682 -0.0437267380 0.0000000000
H 1.0 4.9353327682 0.0437267380 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 2.8721696 * 1.4227119 * 2.4559353 * 2.4635111 *
2 C 2.8721696 * 0.0000000 2.4559353 * 1.4227119 * 1.4213506 *
3 C 1.4227119 * 2.4559353 * 0.0000000 2.8039430 * 1.4024544 *
4 C 2.4559353 * 1.4227119 * 2.8039430 * 0.0000000 2.4348748 *
5 C 2.4635111 * 1.4213506 * 1.4024544 * 2.4348748 * 0.0000000
6 C 1.4213506 * 2.4635111 * 2.4348748 * 1.4024544 * 2.8158286 *
7 H 2.1787899 * 3.4475502 1.0988343 * 3.9027759 2.1674686 *
8 H 3.4475502 2.1787899 * 3.9027759 1.0988343 * 3.4314099
9 H 3.4503896 2.1853175 * 2.1636903 * 3.4359299 1.0977506 *
10 H 2.1853175 * 3.4503896 3.4359299 2.1636903 * 3.9135037
11 C 4.3695204 1.4980448 * 3.8471888 2.5184030 * 2.5672708 *
12 C 1.4980448 * 4.3695204 2.5184030 * 3.8471888 3.8191273
13 H 4.9044380 2.1943981 * 4.6503127 2.6551566 * 3.5005995
14 H 2.1943981 * 4.9044380 2.6551566 * 4.6503127 4.0564103
15 C 5.3049019 2.5407605 * 4.4785506 3.7876644 3.0788606
16 C 2.5407605 * 5.3049019 3.7876644 4.4785506 4.9957814
17 H 5.2694641 2.8435490 * 4.2036386 4.2413222 2.8400536 *
18 H 2.8435490 * 5.2694641 4.2413222 4.2036386 5.2561283
19 H 6.3550537 3.5294213 5.5719849 4.6478893 4.1738703
20 H 3.5294213 6.3550537 4.6478893 5.5719849 5.9381896
6 C 7 H 8 H 9 H 10 H
1 C 1.4213506 * 2.1787899 * 3.4475502 3.4503896 2.1853175 *
2 C 2.4635111 * 3.4475502 2.1787899 * 2.1853175 * 3.4503896
3 C 2.4348748 * 1.0988343 * 3.9027759 2.1636903 * 3.4359299
4 C 1.4024544 * 3.9027759 1.0988343 * 3.4359299 2.1636903 *
5 C 2.8158286 * 2.1674686 * 3.4314099 1.0977506 * 3.9135037
6 C 0.0000000 3.4314099 2.1674686 * 3.9135037 1.0977506 *
7 H 3.4314099 0.0000000 5.0016095 2.4838541 * 4.3467965
8 H 2.1674686 * 5.0016095 0.0000000 4.3467965 2.4838541 *
9 H 3.9135037 2.4838541 * 4.3467965 0.0000000 5.0112118
10 H 1.0977506 * 4.3467965 2.4838541 * 5.0112118 0.0000000
11 C 3.8191273 4.7322329 2.7066931 * 2.8014605 * 4.6818916
12 C 2.5672708 * 2.7066931 * 4.7322329 4.6818916 2.8014605 *
13 H 4.0564103 5.6228427 2.3740061 * 3.8751903 4.7205125
14 H 3.5005995 2.3740061 * 5.6228427 4.7205125 3.8751903
15 C 4.9957814 5.1544965 4.0511707 2.7974438 * 5.9332284
16 C 3.0788606 4.0511707 5.1544965 5.9332284 2.7974438 *
17 H 5.2561283 4.6710106 4.7347705 2.1899356 * 6.2839994
18 H 2.8400536 * 4.7347705 4.6710106 6.2839994 2.1899356 *
19 H 5.9381896 6.2464308 4.7126420 3.8571165 6.8115797
20 H 4.1738703 4.7126420 6.2464308 6.8115797 3.8571165
11 C 12 C 13 H 14 H 15 C
1 C 4.3695204 1.4980448 * 4.9044380 2.1943981 * 5.3049019
2 C 1.4980448 * 4.3695204 2.1943981 * 4.9044380 2.5407605 *
3 C 3.8471888 2.5184030 * 4.6503127 2.6551566 * 4.4785506
4 C 2.5184030 * 3.8471888 2.6551566 * 4.6503127 3.7876644
5 C 2.5672708 * 3.8191273 3.5005995 4.0564103 3.0788606
6 C 3.8191273 2.5672708 * 4.0564103 3.5005995 4.9957814
7 H 4.7322329 2.7066931 * 5.6228427 2.3740061 * 5.1544965
8 H 2.7066931 * 4.7322329 2.3740061 * 5.6228427 4.0511707
9 H 2.8014605 * 4.6818916 3.8751903 4.7205125 2.7974438 *
10 H 4.6818916 2.8014605 * 4.7205125 3.8751903 5.9332284
11 C 0.0000000 5.8672255 1.1005469 * 6.3831951 1.3444802 *
12 C 5.8672255 0.0000000 6.3831951 1.1005469 * 6.7732791
13 H 1.1005469 * 6.3831951 0.0000000 7.0348015 2.1103923 *
14 H 6.3831951 1.1005469 * 7.0348015 0.0000000 7.1248319
15 C 1.3444802 * 6.7732791 2.1103923 * 7.1248319 0.0000000
16 C 6.7732791 1.3444802 * 7.1248319 2.1103923 * 7.8067623
17 H 2.1447264 * 6.6588783 3.1071164 6.8423963 1.0963049 *
18 H 6.6588783 2.1447264 * 6.8423963 3.1071164 7.8102003
19 H 2.1304258 * 7.8353236 2.4468946 * 8.2143634 1.0963626 *
20 H 7.8353236 2.1304258 * 8.2143634 2.4468946 * 8.8311721
16 C 17 H 18 H 19 H 20 H
1 C 2.5407605 * 5.2694641 2.8435490 * 6.3550537 3.5294213
2 C 5.3049019 2.8435490 * 5.2694641 3.5294213 6.3550537
3 C 3.7876644 4.2036386 4.2413222 5.5719849 4.6478893
4 C 4.4785506 4.2413222 4.2036386 4.6478893 5.5719849
5 C 4.9957814 2.8400536 * 5.2561283 4.1738703 5.9381896
6 C 3.0788606 5.2561283 2.8400536 * 5.9381896 4.1738703
7 H 4.0511707 4.6710106 4.7347705 6.2464308 4.7126420
8 H 5.1544965 4.7347705 4.6710106 4.7126420 6.2464308
9 H 5.9332284 2.1899356 * 6.2839994 3.8571165 6.8115797
10 H 2.7974438 * 6.2839994 2.1899356 * 6.8115797 3.8571165
11 C 6.7732791 2.1447264 * 6.6588783 2.1304258 * 7.8353236
12 C 1.3444802 * 6.6588783 2.1447264 * 7.8353236 2.1304258 *
13 H 7.1248319 3.1071164 6.8423963 2.4468946 * 8.2143634
14 H 2.1103923 * 6.8423963 3.1071164 8.2143634 2.4468946 *
15 C 7.8067623 1.0963049 * 7.8102003 1.0963626 * 8.8311721
16 C 0.0000000 7.8102003 1.0963049 * 8.8311721 1.0963626 *
17 H 7.8102003 0.0000000 7.9659706 1.8605901 * 8.7741319
18 H 1.0963049 * 7.9659706 0.0000000 8.7741319 1.8605901 *
19 H 8.8311721 1.8605901 * 8.7741319 0.0000000 9.8710529
20 H 1.0963626 * 8.7741319 1.8605901 * 9.8710529 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 65.8 ( 1.1 MIN)
TOTAL WALL CLOCK TIME= 86.9 SECONDS, CPU UTILIZATION IS 75.76%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347509
25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 65.9 ( 1.1 MIN)
TOTAL WALL CLOCK TIME= 87.0 SECONDS, CPU UTILIZATION IS 75.74%
--------------------------
R-B3LYP SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -382.0519288101 -382.0519288101 0.000376772 0.000425505
2 1 0 -382.0519295028 -0.0000006927 0.000205072 0.000080726
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
3 2 0 -382.0506670652 0.0012624376 0.000310121 0.000395151
4 3 0 -382.0506676920 -0.0000006268 0.000448041 0.000113378
5 4 0 -382.0506676746 0.0000000174 0.000310038 0.000160196
6 5 0 -382.0506677617 -0.0000000871 0.000044057 0.000028342
7 6 0 -382.0506677654 -0.0000000037 0.000003635 0.000001943
8 7 0 -382.0506677654 -0.0000000000 0.000001250 0.000000893
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.0 SECONDS ( 0.9 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-B3LYP ENERGY IS -382.0506677654 AFTER 8 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -46.5255448988
TOTAL ELECTRON NUMBER = 69.9994546853
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.55 TOTAL CPU TIME= 73.5 ( 1.2 MIN)
TOTAL WALL CLOCK TIME= 98.6 SECONDS, CPU UTILIZATION IS 74.47%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 73.5 ( 1.2 MIN)
TOTAL WALL CLOCK TIME= 98.7 SECONDS, CPU UTILIZATION IS 74.46%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS.
CPU 0: STEP CPU TIME= 3.05 TOTAL CPU TIME= 76.5 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 102.3 SECONDS, CPU UTILIZATION IS 74.83%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 76.6 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 102.4 SECONDS, CPU UTILIZATION IS 74.83%
NSERCH= 6 ENERGY= -382.0506678
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0000063 0.0000152 0.0000000
2 C 6.0 0.0000063 -0.0000152 0.0000000
3 C 6.0 -0.0000099 -0.0000391 0.0000000
4 C 6.0 0.0000099 0.0000391 0.0000000
5 C 6.0 0.0000083 0.0000340 0.0000000
6 C 6.0 -0.0000083 -0.0000340 0.0000000
7 H 1.0 0.0000024 0.0000052 0.0000000
8 H 1.0 -0.0000024 -0.0000052 0.0000000
9 H 1.0 0.0000083 -0.0000193 0.0000000
10 H 1.0 -0.0000083 0.0000193 0.0000000
11 C 6.0 0.0000017 0.0000270 0.0000000
12 C 6.0 -0.0000017 -0.0000270 0.0000000
13 H 1.0 -0.0000025 -0.0000092 0.0000000
14 H 1.0 0.0000025 0.0000092 0.0000000
15 C 6.0 -0.0000147 0.0000143 0.0000000
16 C 6.0 0.0000147 -0.0000143 0.0000000
17 H 1.0 -0.0000060 -0.0000074 0.0000000
18 H 1.0 0.0000060 0.0000074 0.0000000
19 H 1.0 0.0000107 -0.0000131 0.0000000
20 H 1.0 -0.0000107 0.0000131 0.0000000
MAXIMUM GRADIENT = 0.0000391 RMS GRADIENT = 0.0000132
NSERCH: 6 E= -382.0506677654 GRAD. MAX= 0.0000391 R.M.S.= 0.0000132
***** EQUILIBRIUM GEOMETRY LOCATED *****
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -1.4168673288 0.2341505881 0.0000000000
C 6.0 -0.4900322136 1.3135419790 0.0000000000
C 6.0 0.8940976886 1.0875715773 -0.0000000000
H 1.0 -0.8722230618 2.3437685965 0.0000000000
H 1.0 1.5794302948 1.9451120758 -0.0000000000
C 6.0 2.8846551287 -0.5337120167 -0.0000000000
H 1.0 3.1289437133 -1.6068040753 -0.0000000000
C 6.0 3.8864709090 0.3629441311 0.0000000000
H 1.0 3.7115440388 1.4452033200 0.0000000000
H 1.0 4.9353327682 0.0437267380 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 1.4168673288 -0.2341505881 -0.0000000000
C 6.0 -1.4168673288 0.2341505881 0.0000000000
C 6.0 0.4900322136 -1.3135419790 -0.0000000000
C 6.0 -0.4900322136 1.3135419790 0.0000000000
C 6.0 -0.8940976886 -1.0875715773 0.0000000000
C 6.0 0.8940976886 1.0875715773 -0.0000000000
H 1.0 0.8722230618 -2.3437685965 -0.0000000000
H 1.0 -0.8722230618 2.3437685965 0.0000000000
H 1.0 -1.5794302948 -1.9451120758 0.0000000000
H 1.0 1.5794302948 1.9451120758 -0.0000000000
C 6.0 -2.8846551287 0.5337120167 0.0000000000
C 6.0 2.8846551287 -0.5337120167 -0.0000000000
H 1.0 -3.1289437133 1.6068040753 0.0000000000
H 1.0 3.1289437133 -1.6068040753 -0.0000000000
C 6.0 -3.8864709090 -0.3629441311 -0.0000000000
C 6.0 3.8864709090 0.3629441311 0.0000000000
H 1.0 -3.7115440388 -1.4452033200 -0.0000000000
H 1.0 3.7115440388 1.4452033200 0.0000000000
H 1.0 -4.9353327682 -0.0437267380 0.0000000000
H 1.0 4.9353327682 0.0437267380 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 2.8721696 * 1.4227119 * 2.4559353 * 2.4635111 *
2 C 2.8721696 * 0.0000000 2.4559353 * 1.4227119 * 1.4213506 *
3 C 1.4227119 * 2.4559353 * 0.0000000 2.8039430 * 1.4024544 *
4 C 2.4559353 * 1.4227119 * 2.8039430 * 0.0000000 2.4348748 *
5 C 2.4635111 * 1.4213506 * 1.4024544 * 2.4348748 * 0.0000000
6 C 1.4213506 * 2.4635111 * 2.4348748 * 1.4024544 * 2.8158286 *
7 H 2.1787899 * 3.4475502 1.0988343 * 3.9027759 2.1674686 *
8 H 3.4475502 2.1787899 * 3.9027759 1.0988343 * 3.4314099
9 H 3.4503896 2.1853175 * 2.1636903 * 3.4359299 1.0977506 *
10 H 2.1853175 * 3.4503896 3.4359299 2.1636903 * 3.9135037
11 C 4.3695204 1.4980448 * 3.8471888 2.5184030 * 2.5672708 *
12 C 1.4980448 * 4.3695204 2.5184030 * 3.8471888 3.8191273
13 H 4.9044380 2.1943981 * 4.6503127 2.6551566 * 3.5005995
14 H 2.1943981 * 4.9044380 2.6551566 * 4.6503127 4.0564103
15 C 5.3049019 2.5407605 * 4.4785506 3.7876644 3.0788606
16 C 2.5407605 * 5.3049019 3.7876644 4.4785506 4.9957814
17 H 5.2694641 2.8435490 * 4.2036386 4.2413222 2.8400536 *
18 H 2.8435490 * 5.2694641 4.2413222 4.2036386 5.2561283
19 H 6.3550537 3.5294213 5.5719849 4.6478893 4.1738703
20 H 3.5294213 6.3550537 4.6478893 5.5719849 5.9381896
6 C 7 H 8 H 9 H 10 H
1 C 1.4213506 * 2.1787899 * 3.4475502 3.4503896 2.1853175 *
2 C 2.4635111 * 3.4475502 2.1787899 * 2.1853175 * 3.4503896
3 C 2.4348748 * 1.0988343 * 3.9027759 2.1636903 * 3.4359299
4 C 1.4024544 * 3.9027759 1.0988343 * 3.4359299 2.1636903 *
5 C 2.8158286 * 2.1674686 * 3.4314099 1.0977506 * 3.9135037
6 C 0.0000000 3.4314099 2.1674686 * 3.9135037 1.0977506 *
7 H 3.4314099 0.0000000 5.0016095 2.4838541 * 4.3467965
8 H 2.1674686 * 5.0016095 0.0000000 4.3467965 2.4838541 *
9 H 3.9135037 2.4838541 * 4.3467965 0.0000000 5.0112118
10 H 1.0977506 * 4.3467965 2.4838541 * 5.0112118 0.0000000
11 C 3.8191273 4.7322329 2.7066931 * 2.8014605 * 4.6818916
12 C 2.5672708 * 2.7066931 * 4.7322329 4.6818916 2.8014605 *
13 H 4.0564103 5.6228427 2.3740061 * 3.8751903 4.7205125
14 H 3.5005995 2.3740061 * 5.6228427 4.7205125 3.8751903
15 C 4.9957814 5.1544965 4.0511707 2.7974438 * 5.9332284
16 C 3.0788606 4.0511707 5.1544965 5.9332284 2.7974438 *
17 H 5.2561283 4.6710106 4.7347705 2.1899356 * 6.2839994
18 H 2.8400536 * 4.7347705 4.6710106 6.2839994 2.1899356 *
19 H 5.9381896 6.2464308 4.7126420 3.8571165 6.8115797
20 H 4.1738703 4.7126420 6.2464308 6.8115797 3.8571165
11 C 12 C 13 H 14 H 15 C
1 C 4.3695204 1.4980448 * 4.9044380 2.1943981 * 5.3049019
2 C 1.4980448 * 4.3695204 2.1943981 * 4.9044380 2.5407605 *
3 C 3.8471888 2.5184030 * 4.6503127 2.6551566 * 4.4785506
4 C 2.5184030 * 3.8471888 2.6551566 * 4.6503127 3.7876644
5 C 2.5672708 * 3.8191273 3.5005995 4.0564103 3.0788606
6 C 3.8191273 2.5672708 * 4.0564103 3.5005995 4.9957814
7 H 4.7322329 2.7066931 * 5.6228427 2.3740061 * 5.1544965
8 H 2.7066931 * 4.7322329 2.3740061 * 5.6228427 4.0511707
9 H 2.8014605 * 4.6818916 3.8751903 4.7205125 2.7974438 *
10 H 4.6818916 2.8014605 * 4.7205125 3.8751903 5.9332284
11 C 0.0000000 5.8672255 1.1005469 * 6.3831951 1.3444802 *
12 C 5.8672255 0.0000000 6.3831951 1.1005469 * 6.7732791
13 H 1.1005469 * 6.3831951 0.0000000 7.0348015 2.1103923 *
14 H 6.3831951 1.1005469 * 7.0348015 0.0000000 7.1248319
15 C 1.3444802 * 6.7732791 2.1103923 * 7.1248319 0.0000000
16 C 6.7732791 1.3444802 * 7.1248319 2.1103923 * 7.8067623
17 H 2.1447264 * 6.6588783 3.1071164 6.8423963 1.0963049 *
18 H 6.6588783 2.1447264 * 6.8423963 3.1071164 7.8102003
19 H 2.1304258 * 7.8353236 2.4468946 * 8.2143634 1.0963626 *
20 H 7.8353236 2.1304258 * 8.2143634 2.4468946 * 8.8311721
16 C 17 H 18 H 19 H 20 H
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2 C 5.3049019 2.8435490 * 5.2694641 3.5294213 6.3550537
3 C 3.7876644 4.2036386 4.2413222 5.5719849 4.6478893
4 C 4.4785506 4.2413222 4.2036386 4.6478893 5.5719849
5 C 4.9957814 2.8400536 * 5.2561283 4.1738703 5.9381896
6 C 3.0788606 5.2561283 2.8400536 * 5.9381896 4.1738703
7 H 4.0511707 4.6710106 4.7347705 6.2464308 4.7126420
8 H 5.1544965 4.7347705 4.6710106 4.7126420 6.2464308
9 H 5.9332284 2.1899356 * 6.2839994 3.8571165 6.8115797
10 H 2.7974438 * 6.2839994 2.1899356 * 6.8115797 3.8571165
11 C 6.7732791 2.1447264 * 6.6588783 2.1304258 * 7.8353236
12 C 1.3444802 * 6.6588783 2.1447264 * 7.8353236 2.1304258 *
13 H 7.1248319 3.1071164 6.8423963 2.4468946 * 8.2143634
14 H 2.1103923 * 6.8423963 3.1071164 8.2143634 2.4468946 *
15 C 7.8067623 1.0963049 * 7.8102003 1.0963626 * 8.8311721
16 C 0.0000000 7.8102003 1.0963049 * 8.8311721 1.0963626 *
17 H 7.8102003 0.0000000 7.9659706 1.8605901 * 8.7741319
18 H 1.0963049 * 7.9659706 0.0000000 8.7741319 1.8605901 *
19 H 8.8311721 1.8605901 * 8.7741319 0.0000000 9.8710529
20 H 1.0963626 * 8.7741319 1.8605901 * 9.8710529 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 445.7805443109
ELECTRONIC ENERGY = -827.8312120764
TOTAL ENERGY = -382.0506677654
------------------
MOLECULAR ORBITALS
------------------
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54 C 16 X -0.148358 0.167985 -0.138628 0.235790 -0.080434
55 C 16 Y 0.143406 -0.303198 0.103126 -0.304398 -0.232220
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S -0.115643 -0.323915 0.015414 0.394977 0.510661
58 H 18 S -0.115643 0.323915 -0.015414 0.394977 0.510661
59 H 19 S 0.356270 0.287308 -0.344098 -0.246788 0.327385
60 H 20 S 0.356270 -0.287308 0.344098 -0.246788 0.327385
---------------------------------------------------------------------
PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX
---------------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1400.3296051816
TWO ELECTRON ENERGY = 572.4983931052
NUCLEAR REPULSION ENERGY = 445.7805443109
------------------
TOTAL ENERGY = -382.0506677654
ELECTRON-ELECTRON POTENTIAL ENERGY = 572.4983931052
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.1698060833
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.7805443109
------------------
TOTAL POTENTIAL ENERGY = -757.8908686672
TOTAL KINETIC ENERGY = 375.8402009017
VIRIAL RATIO (V/T) = 2.0165242219
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.998999 0.998893 0.000980 0.001009 0.000543
2 0.998999 0.998893 0.000980 0.001009 0.000543
3 -0.000039 0.000002 0.000149 0.000263 0.210454
4 -0.000039 0.000002 0.000149 0.000263 0.210454
5 0.000012 0.000040 0.000118 0.000215 0.789398
6 0.000012 0.000040 0.000118 0.000215 0.789398
7 0.000002 0.000001 0.000000 0.000000 -0.000116
8 0.000002 0.000001 0.000000 0.000000 -0.000116
9 0.000002 0.000001 -0.000000 -0.000000 -0.000476
10 0.000002 0.000001 -0.000000 -0.000000 -0.000476
11 0.001024 0.001061 1.000241 1.000001 0.000196
12 0.001024 0.001061 1.000241 1.000001 0.000196
13 0.000001 0.000001 -0.000626 -0.000625 -0.000000
14 0.000001 0.000001 -0.000626 -0.000625 -0.000000
15 0.000000 0.000000 -0.000866 -0.000866 0.000001
16 0.000000 0.000000 -0.000866 -0.000866 0.000001
17 -0.000000 -0.000000 0.000001 0.000001 0.000000
18 -0.000000 -0.000000 0.000001 0.000001 0.000000
19 0.000000 0.000000 0.000002 0.000002 -0.000000
20 0.000000 0.000000 0.000002 0.000002 -0.000000
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 -0.000491 -0.000511 0.000604 0.000001 0.000001
2 -0.000491 -0.000511 0.000604 0.000001 0.000001
3 0.250357 0.790040 0.749995 0.000000 0.000001
4 0.250357 0.790040 0.749995 0.000000 0.000001
5 0.750700 0.211087 0.249677 0.000001 0.000001
6 0.750700 0.211087 0.249677 0.000001 0.000001
7 -0.000134 -0.000501 -0.000495 -0.000000 -0.000000
8 -0.000134 -0.000501 -0.000495 -0.000000 -0.000000
9 -0.000451 -0.000144 -0.000181 0.000000 0.000000
10 -0.000451 -0.000144 -0.000181 0.000000 0.000000
11 0.000018 0.000030 0.000401 -0.000867 -0.000867
12 0.000018 0.000030 0.000401 -0.000867 -0.000867
13 0.000000 -0.000000 -0.000001 0.000000 0.000000
14 0.000000 -0.000000 -0.000001 0.000000 0.000000
15 0.000000 -0.000000 0.000002 1.002118 1.002117
16 0.000000 -0.000000 0.000002 1.002118 1.002117
17 0.000000 0.000000 0.000000 -0.000626 -0.000626
18 0.000000 0.000000 0.000000 -0.000626 -0.000626
19 0.000000 0.000000 -0.000000 -0.000627 -0.000627
20 0.000000 0.000000 -0.000000 -0.000627 -0.000627
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.315870 0.272176 0.059994 0.095988 0.228100
2 0.315870 0.272176 0.059994 0.095988 0.228100
3 0.272852 0.065144 0.058759 0.414318 0.089713
4 0.272852 0.065144 0.058759 0.414318 0.089713
5 0.272172 0.072703 0.053512 0.360674 0.142139
6 0.272172 0.072703 0.053512 0.360674 0.142139
7 0.017596 0.005663 0.003323 0.062636 0.006166
8 0.017596 0.005663 0.003323 0.062636 0.006166
9 0.017679 0.007375 0.001538 0.052960 0.015552
10 0.017679 0.007375 0.001538 0.052960 0.015552
11 0.074577 0.326241 0.356496 0.005783 0.151320
12 0.074577 0.326241 0.356496 0.005783 0.151320
13 0.006088 0.034577 0.039878 0.000817 0.008072
14 0.006088 0.034577 0.039878 0.000817 0.008072
15 0.020275 0.183515 0.350692 0.004804 0.275540
16 0.020275 0.183515 0.350692 0.004804 0.275540
17 0.001905 0.018072 0.037140 0.001542 0.034726
18 0.001905 0.018072 0.037140 0.001542 0.034726
19 0.000986 0.014533 0.038669 0.000478 0.048672
20 0.000986 0.014533 0.038669 0.000478 0.048672
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.195916 0.225746 0.087624 0.130283 0.093811
2 0.195916 0.225746 0.087624 0.130283 0.093811
3 0.124170 0.282586 0.048727 0.169678 0.144313
4 0.124170 0.282586 0.048727 0.169678 0.144313
5 0.156413 0.227157 0.048121 0.233343 0.097365
6 0.156413 0.227157 0.048121 0.233343 0.097365
7 0.001802 0.126353 0.009494 0.039281 0.063341
8 0.001802 0.126353 0.009494 0.039281 0.063341
9 0.053330 0.029970 0.012510 0.112697 0.030088
10 0.053330 0.029970 0.012510 0.112697 0.030088
11 0.173827 0.038864 0.260495 0.084214 0.201910
12 0.173827 0.038864 0.260495 0.084214 0.201910
13 0.031187 0.005386 0.118453 0.048981 0.078599
14 0.031187 0.005386 0.118453 0.048981 0.078599
15 0.164040 0.041715 0.242067 0.110026 0.177599
16 0.164040 0.041715 0.242067 0.110026 0.177599
17 0.052595 0.001944 0.107758 0.034700 0.111402
18 0.052595 0.001944 0.107758 0.034700 0.111402
19 0.046719 0.020281 0.064751 0.036797 0.001572
20 0.046719 0.020281 0.064751 0.036797 0.001572
21 22 23 24 25
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.125822 0.114439 0.215024 0.009174 0.036160
2 0.125822 0.114439 0.215024 0.009174 0.036160
3 0.125967 0.210487 0.044829 0.030088 0.353494
4 0.125967 0.210487 0.044829 0.030088 0.353494
5 0.097776 0.185761 0.203528 0.069174 0.257273
6 0.097776 0.185761 0.203528 0.069174 0.257273
7 0.033058 0.150699 0.004125 0.000054 0.180634
8 0.033058 0.150699 0.004125 0.000054 0.180634
9 0.011472 0.159230 0.053703 0.037357 0.131675
10 0.011472 0.159230 0.053703 0.037357 0.131675
11 0.212727 0.055598 0.108038 0.221466 0.013351
12 0.212727 0.055598 0.108038 0.221466 0.013351
13 0.081997 0.001993 0.000408 0.064153 0.000509
14 0.081997 0.001993 0.000408 0.064153 0.000509
15 0.190388 0.082090 0.210229 0.362901 0.018371
16 0.190388 0.082090 0.210229 0.362901 0.018371
17 0.016634 0.005635 0.138534 0.001249 0.007766
18 0.016634 0.005635 0.138534 0.001249 0.007766
19 0.104158 0.034067 0.021582 0.204383 0.000766
20 0.104158 0.034067 0.021582 0.204383 0.000766
26 27 28 29 30
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.164537 0.031017 0.343396 0.170785 0.212609
2 0.164537 0.031017 0.343396 0.170785 0.212609
3 0.170924 0.097012 0.269157 0.016526 0.223814
4 0.170924 0.097012 0.269157 0.016526 0.223814
5 0.119480 0.064043 0.268248 0.053903 0.150736
6 0.119480 0.064043 0.268248 0.053903 0.150736
7 0.000073 0.062162 0.000000 0.005273 0.000546
8 0.000073 0.062162 0.000000 0.005273 0.000546
9 0.005939 0.000106 0.000000 0.006258 0.128570
10 0.005939 0.000106 0.000000 0.006258 0.128570
11 0.201203 0.147802 0.093053 0.200033 0.166780
12 0.201203 0.147802 0.093053 0.200033 0.166780
13 0.056292 0.102562 0.000000 0.158794 0.011473
14 0.056292 0.102562 0.000000 0.158794 0.011473
15 0.207294 0.258134 0.026146 0.158287 0.054833
16 0.207294 0.258134 0.026146 0.158287 0.054833
17 0.007550 0.186030 0.000000 0.124393 0.007076
18 0.007550 0.186030 0.000000 0.124393 0.007076
19 0.066705 0.051131 0.000000 0.105749 0.043562
20 0.066705 0.051131 0.000000 0.105749 0.043562
31 32 33 34 35
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.226084 0.325179 0.000631 0.000045 0.324035
2 0.226084 0.325179 0.000631 0.000045 0.324035
3 0.130435 0.045874 0.078060 0.504756 0.103492
4 0.130435 0.045874 0.078060 0.504756 0.103492
5 0.209413 0.047349 0.076108 0.495063 0.114320
6 0.209413 0.047349 0.076108 0.495063 0.114320
7 0.151498 0.000000 0.000000 0.000000 0.000000
8 0.151498 0.000000 0.000000 0.000000 0.000000
9 0.054195 0.000000 0.000000 0.000000 0.000000
10 0.054195 0.000000 0.000000 0.000000 0.000000
11 0.076152 0.382116 0.415530 0.000011 0.107352
12 0.076152 0.382116 0.415530 0.000011 0.107352
13 0.074332 0.000000 0.000000 0.000000 0.000000
14 0.074332 0.000000 0.000000 0.000000 0.000000
15 0.032951 0.199482 0.429672 0.000124 0.350801
16 0.032951 0.199482 0.429672 0.000124 0.350801
17 0.028438 0.000000 0.000000 0.000000 0.000000
18 0.028438 0.000000 0.000000 0.000000 0.000000
19 0.016503 0.000000 0.000000 0.000000 0.000000
20 0.016503 0.000000 0.000000 0.000000 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99065 1.98480
2 C 1 S 1.14630 1.04762
3 C 1 X 0.92962 0.97554
4 C 1 Y 0.94461 0.99599
5 C 1 Z 0.99329 0.99238
6 C 2 S 1.99065 1.98480
7 C 2 S 1.14630 1.04762
8 C 2 X 0.92962 0.97554
9 C 2 Y 0.94461 0.99599
10 C 2 Z 0.99329 0.99238
11 C 3 S 1.99080 1.98530
12 C 3 S 1.16033 1.04679
13 C 3 X 0.95068 1.00334
14 C 3 Y 0.97324 1.00667
15 C 3 Z 1.00134 1.00167
16 C 4 S 1.99080 1.98530
17 C 4 S 1.16033 1.04679
18 C 4 X 0.95068 1.00334
19 C 4 Y 0.97324 1.00667
20 C 4 Z 1.00134 1.00167
21 C 5 S 1.99077 1.98525
22 C 5 S 1.15795 1.04418
23 C 5 X 0.96170 1.00756
24 C 5 Y 0.96552 1.00567
25 C 5 Z 1.00109 1.00148
26 C 6 S 1.99077 1.98525
27 C 6 S 1.15795 1.04418
28 C 6 X 0.96170 1.00756
29 C 6 Y 0.96552 1.00567
30 C 6 Z 1.00109 1.00148
31 H 7 S 0.92253 0.95821
32 H 8 S 0.92253 0.95821
33 H 9 S 0.92095 0.95645
34 H 10 S 0.92095 0.95645
35 C 11 S 1.99088 1.98539
36 C 11 S 1.16295 1.04813
37 C 11 X 0.93549 0.98638
38 C 11 Y 0.98880 1.02147
39 C 11 Z 0.99806 0.99744
40 C 12 S 1.99088 1.98539
41 C 12 S 1.16295 1.04813
42 C 12 X 0.93549 0.98638
43 C 12 Y 0.98880 1.02147
44 C 12 Z 0.99806 0.99744
45 H 13 S 0.92330 0.95896
46 H 14 S 0.92330 0.95896
47 C 15 S 1.99097 1.98568
48 C 15 S 1.17801 1.04747
49 C 15 X 0.98786 1.02549
50 C 15 Y 0.99142 1.02568
51 C 15 Z 1.00622 1.00704
52 C 16 S 1.99097 1.98568
53 C 16 S 1.17801 1.04747
54 C 16 X 0.98786 1.02549
55 C 16 Y 0.99142 1.02568
56 C 16 Z 1.00622 1.00704
57 H 17 S 0.92384 0.95693
58 H 18 S 0.92384 0.95693
59 H 19 S 0.92081 0.95507
60 H 20 S 0.92081 0.95507
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.7788449
2 -0.0097448 4.7788449
3 0.4887079 -0.0271321 4.8151224
4 -0.0271321 0.4887079 -0.0110737 4.8151224
5 -0.0269364 0.4882402 0.5088621 -0.0307157 4.8105783
6 0.4882402 -0.0269364 -0.0307157 0.5088621 -0.0104789
7 -0.0253114 0.0013329 0.3878738 0.0000395 -0.0251963
8 0.0013329 -0.0253114 0.0000395 0.3878738 0.0013416
9 0.0013284 -0.0245434 -0.0252753 0.0013455 0.3878201
10 -0.0245434 0.0013284 0.0013455 -0.0252753 0.0000322
11 0.0000154 0.4117258 0.0007467 -0.0287841 -0.0239914
12 0.4117258 0.0000154 -0.0287841 0.0007467 0.0008166
13 -0.0000007 -0.0261066 -0.0000170 -0.0039821 0.0010845
14 -0.0261066 -0.0000007 -0.0039821 -0.0000170 0.0000221
15 0.0000001 -0.0237412 0.0000143 0.0006790 -0.0039202
16 -0.0237412 0.0000001 0.0006790 0.0000143 -0.0000068
17 -0.0000002 -0.0035223 -0.0000120 0.0000124 -0.0005443
18 -0.0035223 -0.0000002 0.0000124 -0.0000120 -0.0000004
19 0.0000000 0.0013167 0.0000001 -0.0000156 0.0000173
20 0.0013167 0.0000000 -0.0000156 0.0000001 0.0000001
6 7 8 9 10
6 4.8105783
7 0.0013416 0.5891701
8 -0.0251963 0.0000019 0.5891701
9 0.0000322 -0.0038233 -0.0000340 0.5871636
10 0.3878201 -0.0000340 -0.0038233 0.0000019 0.5871636
11 0.0008166 -0.0000142 -0.0039147 -0.0030198 -0.0000151
12 -0.0239914 -0.0039147 -0.0000142 -0.0000151 -0.0030198
13 0.0000221 0.0000004 0.0010379 0.0000184 -0.0000017
14 0.0010845 0.0010379 0.0000004 -0.0000017 0.0000184
15 -0.0000068 0.0000001 0.0000296 -0.0005882 0.0000001
16 -0.0039202 0.0000296 0.0000001 0.0000001 -0.0005882
17 -0.0000004 0.0000022 0.0000008 0.0005622 0.0000000
18 -0.0005443 0.0000008 0.0000022 0.0000000 0.0005622
19 0.0000001 -0.0000000 -0.0000023 -0.0000168 -0.0000000
20 0.0000173 -0.0000023 -0.0000000 -0.0000000 -0.0000168
11 12 13 14 15
11 4.7981985
12 0.0000001 4.7981985
13 0.3862080 -0.0000000 0.5956976
14 -0.0000000 0.3862080 0.0000000 0.5956976
15 0.5860368 -0.0000000 -0.0276243 0.0000000 4.8495100
16 -0.0000000 0.5860368 0.0000000 -0.0276243 -0.0000000
17 -0.0238049 0.0000000 0.0020414 -0.0000000 0.3858702
18 0.0000000 -0.0238049 -0.0000000 0.0020414 0.0000000
19 -0.0240250 -0.0000000 -0.0050774 -0.0000000 0.3882216
20 -0.0000000 -0.0240250 -0.0000000 -0.0050774 0.0000000
16 17 18 19 20
16 4.8495100
17 0.0000000 0.5869631
18 0.3858702 -0.0000000 0.5869631
19 0.0000000 -0.0237276 0.0000000 0.5841239
20 0.3882216 0.0000000 -0.0237276 -0.0000000 0.5841239
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.004473 -0.004473 5.996320 0.003680
2 C 6.004473 -0.004473 5.996320 0.003680
3 C 6.076396 -0.076396 6.043767 -0.043767
4 C 6.076396 -0.076396 6.043767 -0.043767
5 C 6.077025 -0.077025 6.044138 -0.044138
6 C 6.077025 -0.077025 6.044138 -0.044138
7 H 0.922535 0.077465 0.958207 0.041793
8 H 0.922535 0.077465 0.958207 0.041793
9 H 0.920955 0.079045 0.956452 0.043548
10 H 0.920955 0.079045 0.956452 0.043548
11 C 6.076179 -0.076179 6.038795 -0.038795
12 C 6.076179 -0.076179 6.038795 -0.038795
13 H 0.923300 0.076700 0.958963 0.041037
14 H 0.923300 0.076700 0.958963 0.041037
15 C 6.154481 -0.154481 6.091359 -0.091359
16 C 6.154481 -0.154481 6.091359 -0.091359
17 H 0.923841 0.076159 0.956930 0.043070
18 H 0.923841 0.076159 0.956930 0.043070
19 H 0.920815 0.079185 0.955068 0.044932
20 H 0.920815 0.079185 0.955068 0.044932
-------------------------------
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 2.872 0.099 1 3 1.423 1.363 1 6 1.421 1.366
1 12 1.498 1.066 2 4 1.423 1.363 2 5 1.421 1.366
2 11 1.498 1.066 3 4 2.804 0.099 3 5 1.402 1.465
3 7 1.099 0.961 4 6 1.402 1.465 4 8 1.099 0.961
5 6 2.816 0.102 5 9 1.098 0.960 6 10 1.098 0.960
11 13 1.101 0.959 11 15 1.344 1.901 12 14 1.101 0.959
12 16 1.344 1.901 15 17 1.096 0.967 15 19 1.096 0.969
16 18 1.096 0.967 16 20 1.096 0.969
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.973 3.973 -0.000
2 C 3.973 3.973 -0.000
3 C 3.969 3.969 0.000
4 C 3.969 3.969 0.000
5 C 3.970 3.970 0.000
6 C 3.970 3.970 0.000
7 H 0.994 0.994 0.000
8 H 0.994 0.994 0.000
9 H 0.994 0.994 0.000
10 H 0.994 0.994 0.000
11 C 3.968 3.968 0.000
12 C 3.968 3.968 0.000
13 H 0.994 0.994 0.000
14 H 0.994 0.994 0.000
15 C 3.965 3.965 0.000
16 C 3.965 3.965 0.000
17 H 0.994 0.994 0.000
18 H 0.994 0.994 0.000
19 H 0.994 0.994 0.000
20 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 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 76.7 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 102.4 SECONDS, CPU UTILIZATION IS 74.83%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -382.0506677654
-6.289160722E-06 1.517529711E-05 0.000000000E+00 6.289160722E-06-1.517529711E-05
0.000000000E+00-9.881009544E-06-3.906510057E-05 0.000000000E+00 9.881009544E-06
3.906510057E-05 0.000000000E+00 8.276046063E-06 3.400652031E-05 0.000000000E+00
-8.276046063E-06-3.400652031E-05 0.000000000E+00 2.397281495E-06 5.235244802E-06
0.000000000E+00-2.397281495E-06-5.235244802E-06 0.000000000E+00 8.298173003E-06
-1.928585334E-05 0.000000000E+00-8.298173003E-06 1.928585334E-05 0.000000000E+00
1.723924037E-06 2.703315561E-05 0.000000000E+00-1.723924037E-06-2.703315561E-05
0.000000000E+00-2.519875909E-06-9.234202137E-06 0.000000000E+00 2.519875909E-06
9.234202137E-06 0.000000000E+00-1.473867384E-05 1.432539194E-05 0.000000000E+00
1.473867384E-05-1.432539194E-05 0.000000000E+00-6.012011716E-06-7.397230314E-06
0.000000000E+00 6.012011716E-06 7.397230314E-06 0.000000000E+00 1.069636251E-05
-1.306107838E-05 0.000000000E+00-1.069636251E-05 1.306107838E-05 0.000000000E+00
-1.806033367E-14 3.597957099E-14 7.123545585E-44
......END OF GEOMETRY SEARCH......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 76.7 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 102.5 SECONDS, CPU UTILIZATION IS 74.81%
AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7
708917 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 14 12:09:26 2017
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 76.148 + 0.544 = 76.692
1: 76.968 + 0.400 = 77.368
2: 75.136 + 0.408 = 75.544
3: 73.908 + 0.372 = 74.280
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node firzens were:
-rw-r--r-- 1 sagar sagar 1464 Aug 14 12:07 /scr/sagar/dvb_gopt_a.F05
-rw-rw-r-- 1 sagar sagar 1080096 Aug 14 12:09 /scr/sagar/dvb_gopt_a.F08
-rw-rw-r-- 1 sagar sagar 1260112 Aug 14 12:09 /scr/sagar/dvb_gopt_a.F08.001
-rw-rw-r-- 1 sagar sagar 1440128 Aug 14 12:09 /scr/sagar/dvb_gopt_a.F08.002
-rw-rw-r-- 1 sagar sagar 720064 Aug 14 12:09 /scr/sagar/dvb_gopt_a.F08.003
-rw-rw-r-- 1 sagar sagar 1701440 Aug 14 12:09 /scr/sagar/dvb_gopt_a.F10
-rw-rw-r-- 1 sagar sagar 5200544 Aug 14 12:09 /scr/sagar/dvb_gopt_a.F22
-rw-rw-r-- 1 sagar sagar 5200544 Aug 14 12:09 /scr/sagar/dvb_gopt_a.F22.001
-rw-rw-r-- 1 sagar sagar 5200544 Aug 14 12:09 /scr/sagar/dvb_gopt_a.F22.002
-rw-rw-r-- 1 sagar sagar 5200544 Aug 14 12:09 /scr/sagar/dvb_gopt_a.F22.003
Mon Aug 14 12:09:29 IST 2017
0.084u 0.016s 1:45.65 0.0% 0+0k 0+16io 0pf+0w
|
