LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-09 07:33:53 +01:00
Code Issues Releases Wiki Activity
c1c3285cec
quantum_package/tests/ethylen.CAS1212.gms.out
Manu 31dc7cc641 add create_excitations.irp.f
2015-03-18 11:38:55 +01:00

2163 lines
125 KiB
Plaintext
Raw Blame History

This file contains invisible Unicode characters

This file contains invisible Unicode characters that are indistinguishable to humans but may be processed differently by a computer. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

----- GAMESS execution script -----
This job is running on host lpqsv7.ups-tlse.fr
under operating system Linux at Mon Dec 15 17:17:10 CET 2014
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda1 16126920 9187160 6120560 61% /
/opt/openmpi/bin/mpirun -np 2 /share/apps/gamess//gamess.ifort.x /home/giner/ETHYLENE/CASSCF/cc-pVDZ/GD/ethylen.CAS1212
******************************************************
* GAMESS VERSION = 22 FEB 2006 (R5) *
* 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) *
***************** AMD 64 BIT 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, ROB BELL,
PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA,
HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER,
LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB.
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI
UNIVERSITY OF SOUTHERN DENMARK: 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: MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, 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 AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
KYUSHU UNIVERSITY:
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER
EXECUTION OF GAMESS BEGUN Mon Dec 15 17:17:11 2014
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL
INPUT CARD> EXETYP= RUN
INPUT CARD> COORD= UNIQUE UNITS=ANGS
INPUT CARD> RUNTYP=ENERGY
INPUT CARD> SCFTYP=MCSCF
INPUT CARD> CITYP=NONE
INPUT CARD> MULT= 1
INPUT CARD> ICHARG= 0
INPUT CARD> MAXIT=100
INPUT CARD> ISPHER = 1
INPUT CARD> QMTTOL = 1.e-12
INPUT CARD> INTTYP=RYSQUAD
INPUT CARD> GRDTYP=HONDO
INPUT CARD> ITOL=40
INPUT CARD> ICUT=40
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SYSTEM MEMORY=2757400
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUESS
INPUT CARD> GUESS=MOREAD
INPUT CARD> NORB=48
INPUT CARD> PRTMO=.T.
INPUT CARD> $END
INPUT CARD> NORDER=1
INPUT CARD> IORDER(3)=7
INPUT CARD> IORDER(7)=3
INPUT CARD> IORDER(10)=12
INPUT CARD> IORDER(12)=10
INPUT CARD>
INPUT CARD> $SCF
INPUT CARD> DIRSCF=.F.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $TRANS DIRTRF=.F. $END
INPUT CARD>
INPUT CARD> $MCSCF
INPUT CARD> FOCAS=.F. SOSCF=.F. FULLNR=.T.
INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f.
INPUT CARD> MAXIT=1000
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DRT
INPUT CARD> NMCC=2 NDOC=6 NAOS=0 NBOS=0 NVAL=6 NEXT=0 ISTSYM=1
INPUT CARD> FORS=.TRUE.
INPUT CARD> GROUP=D2H
INPUT CARD> MXNINT= 600000
INPUT CARD> NPRT=0
INPUT CARD> $END
..... DONE SETTING UP THE RUN .....
2757400 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=CCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
RUN TITLE
---------
ethylen
THE POINT GROUP OF THE MOLECULE IS DNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C1 6.0 0.0000000000 0.0000000000 -1.2651715488
C1 6.0 0.0000000000 0.0000000000 1.2651715488
H1 1.0 0.0000000000 -1.7515341057 2.3259314375
H1 1.0 0.0000000000 1.7515341057 -2.3259314375
H1 1.0 0.0000000000 -1.7515341057 -2.3259314375
H1 1.0 0.0000000000 1.7515341057 2.3259314375
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C1 C1 H1 H1
1 C1 0.0000000 1.3390000 * 2.1143192 * 1.0835973 *
2 C1 1.3390000 * 0.0000000 1.0835973 * 2.1143192 *
3 H1 2.1143192 * 1.0835973 * 0.0000000 3.0815802
4 H1 1.0835973 * 2.1143192 * 3.0815802 0.0000000
5 H1 1.0835973 * 2.1143192 * 2.4616600 * 1.8537440 *
6 H1 2.1143192 * 1.0835973 * 1.8537440 * 2.4616600 *
H1 H1
1 C1 1.0835973 * 2.1143192 *
2 C1 2.1143192 * 1.0835973 *
3 H1 2.4616600 * 1.8537440 *
4 H1 1.8537440 * 2.4616600 *
5 H1 0.0000000 3.0815802
6 H1 3.0815802 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)
C1
7 S 1 6665.0000000 0.000691583963
7 S 2 1000.0000000 0.005325796153
7 S 3 228.0000000 0.027060721042
7 S 4 64.7100000 0.101656846141
7 S 5 21.0600000 0.274574823617
7 S 6 7.4950000 0.448294318924
7 S 7 2.7970000 0.284902610715
7 S 8 0.5215000 0.015194859206
8 S 9 6665.0000000 -0.000293269653
8 S 10 1000.0000000 -0.002318035474
8 S 11 228.0000000 -0.011499786039
8 S 12 64.7100000 -0.046826727010
8 S 13 21.0600000 -0.128466168750
8 S 14 7.4950000 -0.301266272463
8 S 15 2.7970000 -0.255630702330
8 S 16 0.5215000 1.093793361012
9 S 17 0.1596000 1.000000000000
10 P 18 9.4390000 0.056979251590
10 P 19 2.0020000 0.313207211501
10 P 20 0.5456000 0.760376741738
11 P 21 0.1517000 1.000000000000
12 D 22 0.5500000 1.000000000000
H1
22 S 23 13.0100000 0.033498726390
22 S 24 1.9620000 0.234800801174
22 S 25 0.4446000 0.813682957883
23 S 26 0.1220000 1.000000000000
24 P 27 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 24
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 50
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 16
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8
NUMBER OF OCCUPIED ORBITALS (BETA ) = 8
TOTAL NUMBER OF ATOMS = 6
THE NUCLEAR REPULSION ENERGY IS 33.2988657450
$CONTRL OPTIONS
---------------
SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 100 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 40 ICUT = 40
INTTYP=RYSQUAD GRDTYP=RYSQUAD QMTTOL= 1.0E-12
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 2757400 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 2757400 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS.
PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F
----------------
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
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DIST
----------------------
MCSCF INPUT PARAMETERS
----------------------
CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F
SECULAR EQUATION METHOD CISTEP = GUGA
--- GENERAL INPUT OPTIONS:
MAXIT = 1000 MICIT = 1 ACURCY= 1.000E-05
DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10
EKT = F NPUNCH= 2 NWORD = 0
--- INPUT FOR FULLNR CONVERGER:
METHOD=DM2 FORS = F DROPC = T
LINSER= F FCORE = F NORB = 50
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 48
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 11 AU = 2 B3U = 4 B3G = 7 B1G = 2
B1U = 11 B2U = 7 B2G = 4
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
********************
1 ELECTRON INTEGRALS
********************
TIME TO DO DIPOLE INTEGRALS= 0.01
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =MOREAD NORB = 48 NORDER= 0
MIX = F PRTMO = T PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 50
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 48
EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
14 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
1=AG 2=B1U 3=AG 4=B1U 5=B2U 6=B3G 7=AG
8=B3U 9=B2G 10=B2U 11=B1U 12=AG 13=B1U 14=B3G
15=B2U 16=B3U 17=AG 18=AG 19=B1G 20=B1U 21=AU
22=B3U 23=B3G 24=B2G 25=B1U 26=AG 27=B2U 28=B3G
29=B2U 30=AG 31=B1U 32=B1G 33=B3U 34=B2G 35=AG
36=B2G 37=B3G 38=B2U 39=B1U 40=AU 41=AG 42=B1U
43=B3G 44=AG 45=B3G 46=B1U 47=B2U 48=B1U
----------------------
INITIAL GUESS ORBITALS
----------------------
1 2 3 4 5
-21.7799 -21.7807 -7.6786 -6.6961 -6.6246
AG B1U AG B1U B2U
1 C 1 S 0.708188 0.708811 -0.022036 -0.011088 0.000000
2 C 1 S 0.002557 0.003170 0.294827 0.241844 0.000000
3 C 1 S -0.004075 -0.006457 0.189138 0.148152 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.315069
6 C 1 Z -0.000254 -0.000148 0.063481 -0.161102 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.114680
9 C 1 Z 0.000426 -0.001046 0.007953 -0.076932 0.000000
10 C 1 XX -0.000298 -0.000818 -0.007164 0.001167 0.000000
11 C 1 YY 0.000069 0.000448 -0.007578 0.009423 0.000000
12 C 1 ZZ 0.000228 0.000369 0.014742 -0.010590 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000915
16 C 2 S 0.708188 -0.708811 -0.022036 0.011088 0.000000
17 C 2 S 0.002557 -0.003170 0.294827 -0.241844 0.000000
18 C 2 S -0.004075 0.006457 0.189138 -0.148152 0.000000
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.315069
21 C 2 Z 0.000254 -0.000148 -0.063481 -0.161102 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.114680
24 C 2 Z -0.000426 -0.001046 -0.007953 -0.076932 0.000000
25 C 2 XX -0.000298 0.000818 -0.007164 -0.001167 0.000000
26 C 2 YY 0.000069 -0.000448 -0.007578 -0.009423 0.000000
27 C 2 ZZ 0.000228 -0.000369 0.014742 0.010590 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.000915
31 H 3 S -0.000186 0.000395 0.132304 -0.196530 -0.208208
32 H 3 S 0.001040 -0.000707 0.017576 -0.036996 -0.062389
33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 3 Y -0.000274 0.000456 0.015467 -0.019634 -0.009305
35 H 3 Z 0.000067 -0.000283 -0.009888 0.008201 0.010121
36 H 4 S -0.000186 -0.000395 0.132304 0.196530 0.208208
37 H 4 S 0.001040 0.000707 0.017576 0.036996 0.062389
38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
39 H 4 Y 0.000274 0.000456 -0.015467 -0.019634 -0.009305
40 H 4 Z -0.000067 -0.000283 0.009888 0.008201 0.010121
41 H 5 S -0.000186 -0.000395 0.132304 0.196530 -0.208208
42 H 5 S 0.001040 0.000707 0.017576 0.036996 -0.062389
43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
44 H 5 Y -0.000274 -0.000456 0.015467 0.019634 -0.009305
45 H 5 Z -0.000067 -0.000283 0.009888 0.008201 -0.010121
46 H 6 S -0.000186 0.000395 0.132304 -0.196530 0.208208
47 H 6 S 0.001040 -0.000707 0.017576 -0.036996 0.062389
48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
49 H 6 Y 0.000274 -0.000456 -0.015467 0.019634 -0.009305
50 H 6 Z 0.000067 -0.000283 -0.009888 0.008201 -0.010121
6 7 8 9 10
-6.1780 -7.4380 -6.8236 -7.1488 -6.1674
B3G AG B3U B2G B2U
1 C 1 S 0.000000 -0.000219 0.000000 0.000000 0.000000
2 C 1 S 0.000000 0.065339 0.000000 0.000000 0.000000
3 C 1 S 0.000000 0.016692 0.000000 0.000000 0.000000
4 C 1 X 0.000000 0.000000 0.395340 0.626648 0.000000
5 C 1 Y 0.299939 0.000000 0.000000 0.000000 0.519662
6 C 1 Z 0.000000 0.417440 0.000000 0.000000 0.000000
7 C 1 X 0.000000 0.000000 0.283780 0.263361 0.000000
8 C 1 Y 0.104834 0.000000 0.000000 0.000000 0.081543
9 C 1 Z 0.000000 0.148623 0.000000 0.000000 0.000000
10 C 1 XX 0.000000 0.000983 0.000000 0.000000 0.000000
11 C 1 YY 0.000000 -0.018305 0.000000 0.000000 0.000000
12 C 1 ZZ 0.000000 0.017322 0.000000 0.000000 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.026755 -0.027734 0.000000
15 C 1 YZ -0.039934 0.000000 0.000000 0.000000 0.149439
16 C 2 S 0.000000 -0.000219 0.000000 0.000000 0.000000
17 C 2 S 0.000000 0.065339 0.000000 0.000000 0.000000
18 C 2 S 0.000000 0.016692 0.000000 0.000000 0.000000
19 C 2 X 0.000000 0.000000 0.395340 -0.626648 0.000000
20 C 2 Y -0.299939 0.000000 0.000000 0.000000 0.519662
21 C 2 Z 0.000000 -0.417440 0.000000 0.000000 0.000000
22 C 2 X 0.000000 0.000000 0.283780 -0.263361 0.000000
23 C 2 Y -0.104834 0.000000 0.000000 0.000000 0.081543
24 C 2 Z 0.000000 -0.148623 0.000000 0.000000 0.000000
25 C 2 XX 0.000000 0.000983 0.000000 0.000000 0.000000
26 C 2 YY 0.000000 -0.018305 0.000000 0.000000 0.000000
27 C 2 ZZ 0.000000 0.017322 0.000000 0.000000 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.026755 -0.027734 0.000000
30 C 2 YZ -0.039934 0.000000 0.000000 0.000000 -0.149439
31 H 3 S 0.254858 -0.150512 0.000000 0.000000 0.400559
32 H 3 S 0.135440 -0.064488 0.000000 0.000000 0.105594
33 H 3 X 0.000000 0.000000 0.013330 -0.022640 0.000000
34 H 3 Y 0.005056 -0.010207 0.000000 0.000000 0.004766
35 H 3 Z -0.010599 -0.005045 0.000000 0.000000 0.016825
36 H 4 S 0.254858 -0.150512 0.000000 0.000000 -0.400559
37 H 4 S 0.135440 -0.064488 0.000000 0.000000 -0.105594
38 H 4 X 0.000000 0.000000 0.013330 0.022640 0.000000
39 H 4 Y -0.005056 0.010207 0.000000 0.000000 0.004766
40 H 4 Z 0.010599 0.005045 0.000000 0.000000 0.016825
41 H 5 S -0.254858 -0.150512 0.000000 0.000000 0.400559
42 H 5 S -0.135440 -0.064488 0.000000 0.000000 0.105594
43 H 5 X 0.000000 0.000000 0.013330 0.022640 0.000000
44 H 5 Y -0.005056 -0.010207 0.000000 0.000000 0.004766
45 H 5 Z -0.010599 0.005045 0.000000 0.000000 -0.016825
46 H 6 S -0.254858 -0.150512 0.000000 0.000000 -0.400559
47 H 6 S -0.135440 -0.064488 0.000000 0.000000 -0.105594
48 H 6 X 0.000000 0.000000 0.013330 -0.022640 0.000000
49 H 6 Y 0.005056 0.010207 0.000000 0.000000 0.004766
50 H 6 Z 0.010599 -0.005045 0.000000 0.000000 -0.016825
11 12 13 14 15
-7.1438 -5.7639 -5.9108 -6.2637 -5.3984
B1U AG B1U B3G B2U
1 C 1 S 0.191375 0.144178 -0.113263 0.000000 0.000000
2 C 1 S 0.707318 0.494644 -0.364145 0.000000 0.000000
3 C 1 S 0.509138 0.208388 -0.007591 0.000000 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.754433 0.488589
6 C 1 Z 0.520546 -0.448125 0.603961 0.000000 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 -0.045547 -0.357977
9 C 1 Z 0.268086 0.003528 0.127062 0.000000 0.000000
10 C 1 XX 0.045958 0.075192 0.007564 0.000000 0.000000
11 C 1 YY 0.043753 -0.057417 0.065715 0.000000 0.000000
12 C 1 ZZ -0.089712 -0.017775 -0.073278 0.000000 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 -0.039541 -0.366784
16 C 2 S -0.191375 0.144178 0.113263 0.000000 0.000000
17 C 2 S -0.707318 0.494644 0.364145 0.000000 0.000000
18 C 2 S -0.509138 0.208388 0.007591 0.000000 0.000000
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 -0.754433 0.488589
21 C 2 Z 0.520546 0.448125 0.603961 0.000000 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.045547 -0.357977
24 C 2 Z 0.268086 -0.003528 0.127062 0.000000 0.000000
25 C 2 XX -0.045958 0.075192 -0.007564 0.000000 0.000000
26 C 2 YY -0.043753 -0.057417 -0.065715 0.000000 0.000000
27 C 2 ZZ 0.089712 -0.017775 0.073278 0.000000 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 -0.039541 0.366784
31 H 3 S 0.213024 -0.426629 -0.426614 -0.343032 -0.022086
32 H 3 S 0.022935 -0.128999 -0.113977 -0.182141 0.092703
33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 3 Y 0.022663 0.013462 0.016497 0.014485 -0.078757
35 H 3 Z 0.014442 0.016255 0.027571 -0.033894 -0.004948
36 H 4 S -0.213024 -0.426629 0.426614 -0.343032 0.022086
37 H 4 S -0.022935 -0.128999 0.113977 -0.182141 -0.092703
38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
39 H 4 Y 0.022663 -0.013462 0.016497 -0.014485 -0.078757
40 H 4 Z 0.014442 -0.016255 0.027571 0.033894 -0.004948
41 H 5 S -0.213024 -0.426629 0.426614 0.343032 -0.022086
42 H 5 S -0.022935 -0.128999 0.113977 0.182141 0.092703
43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
44 H 5 Y -0.022663 0.013462 -0.016497 -0.014485 -0.078757
45 H 5 Z 0.014442 -0.016255 0.027571 -0.033894 0.004948
46 H 6 S 0.213024 -0.426629 -0.426614 0.343032 0.022086
47 H 6 S 0.022935 -0.128999 -0.113977 0.182141 -0.092703
48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
49 H 6 Y -0.022663 -0.013462 -0.016497 0.014485 -0.078757
50 H 6 Z 0.014442 0.016255 0.027571 0.033894 0.004948
16 17 18 19 20
-5.5081 -5.5101 -5.1115 -5.3230 -4.9063
B3U AG AG B1G B1U
1 C 1 S 0.000000 -0.073444 -0.239142 0.000000 -0.053175
2 C 1 S 0.000000 -0.204362 -0.571130 0.000000 -0.108224
3 C 1 S 0.000000 0.183239 0.666013 0.000000 0.638553
4 C 1 X -0.457936 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 Z 0.000000 -0.192970 0.065742 0.000000 0.473202
7 C 1 X 0.460845 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 0.415720 -0.142511 0.000000 -0.312722
10 C 1 XX 0.000000 0.119639 0.362310 0.000000 0.177789
11 C 1 YY 0.000000 0.293502 -0.304164 0.000000 -0.422055
12 C 1 ZZ 0.000000 -0.413141 -0.058146 0.000000 0.244266
13 C 1 XY 0.000000 0.000000 0.000000 0.551122 0.000000
14 C 1 XZ -0.362496 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 -0.073444 -0.239142 0.000000 0.053175
17 C 2 S 0.000000 -0.204362 -0.571130 0.000000 0.108224
18 C 2 S 0.000000 0.183239 0.666013 0.000000 -0.638553
19 C 2 X -0.457936 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 Z 0.000000 0.192970 -0.065742 0.000000 0.473202
22 C 2 X 0.460845 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 -0.415720 0.142511 0.000000 -0.312722
25 C 2 XX 0.000000 0.119639 0.362310 0.000000 -0.177789
26 C 2 YY 0.000000 0.293502 -0.304164 0.000000 0.422055
27 C 2 ZZ 0.000000 -0.413141 -0.058146 0.000000 -0.244266
28 C 2 XY 0.000000 0.000000 0.000000 0.551122 0.000000
29 C 2 XZ 0.362496 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.000000 -0.009018 -0.160058 0.000000 0.216062
32 H 3 S 0.000000 -0.043691 0.058206 0.000000 -0.049129
33 H 3 X 0.065420 0.000000 0.000000 -0.127500 0.000000
34 H 3 Y 0.000000 -0.037574 -0.044436 0.000000 0.043313
35 H 3 Z 0.000000 -0.057753 0.068571 0.000000 -0.118827
36 H 4 S 0.000000 -0.009018 -0.160058 0.000000 -0.216062
37 H 4 S 0.000000 -0.043691 0.058206 0.000000 0.049129
38 H 4 X 0.065420 0.000000 0.000000 0.127500 0.000000
39 H 4 Y 0.000000 0.037574 0.044436 0.000000 0.043313
40 H 4 Z 0.000000 0.057753 -0.068571 0.000000 -0.118827
41 H 5 S 0.000000 -0.009018 -0.160058 0.000000 -0.216062
42 H 5 S 0.000000 -0.043691 0.058206 0.000000 0.049129
43 H 5 X 0.065420 0.000000 0.000000 -0.127500 0.000000
44 H 5 Y 0.000000 -0.037574 -0.044436 0.000000 -0.043313
45 H 5 Z 0.000000 0.057753 -0.068571 0.000000 -0.118827
46 H 6 S 0.000000 -0.009018 -0.160058 0.000000 0.216062
47 H 6 S 0.000000 -0.043691 0.058206 0.000000 -0.049129
48 H 6 X 0.065420 0.000000 0.000000 0.127500 0.000000
49 H 6 Y 0.000000 0.037574 0.044436 0.000000 -0.043313
50 H 6 Z 0.000000 -0.057753 0.068571 0.000000 -0.118827
21 22 23 24 25
-4.8637 -5.5216 -4.2914 -5.0125 -5.0748
AU B3U B3G B2G B1U
1 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.360153
2 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.787541
3 C 1 S 0.000000 0.000000 0.000000 0.000000 1.295262
4 C 1 X 0.000000 0.551858 0.000000 0.565126 0.000000
5 C 1 Y 0.000000 0.000000 0.139071 0.000000 0.000000
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.781182
7 C 1 X 0.000000 -0.415789 0.000000 -0.398069 0.000000
8 C 1 Y 0.000000 0.000000 1.053452 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.388420
10 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.370838
11 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.274343
12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 -0.645180
13 C 1 XY 0.535856 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 -0.410461 0.000000 0.551373 0.000000
15 C 1 YZ 0.000000 0.000000 0.569625 0.000000 0.000000
16 C 2 S 0.000000 0.000000 0.000000 0.000000 0.360153
17 C 2 S 0.000000 0.000000 0.000000 0.000000 0.787541
18 C 2 S 0.000000 0.000000 0.000000 0.000000 -1.295262
19 C 2 X 0.000000 0.551858 0.000000 -0.565126 0.000000
20 C 2 Y 0.000000 0.000000 -0.139071 0.000000 0.000000
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.781182
22 C 2 X 0.000000 -0.415789 0.000000 0.398069 0.000000
23 C 2 Y 0.000000 0.000000 -1.053452 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.388420
25 C 2 XX 0.000000 0.000000 0.000000 0.000000 -0.370838
26 C 2 YY 0.000000 0.000000 0.000000 0.000000 -0.274343
27 C 2 ZZ 0.000000 0.000000 0.000000 0.000000 0.645180
28 C 2 XY -0.535856 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.410461 0.000000 0.551373 0.000000
30 C 2 YZ 0.000000 0.000000 0.569625 0.000000 0.000000
31 H 3 S 0.000000 0.000000 -0.355158 0.000000 0.337450
32 H 3 S 0.000000 0.000000 0.093720 0.000000 -0.145967
33 H 3 X 0.212822 0.093590 0.000000 0.217896 0.000000
34 H 3 Y 0.000000 0.000000 -0.150426 0.000000 0.178234
35 H 3 Z 0.000000 0.000000 -0.059132 0.000000 0.074589
36 H 4 S 0.000000 0.000000 -0.355158 0.000000 -0.337450
37 H 4 S 0.000000 0.000000 0.093720 0.000000 0.145967
38 H 4 X 0.212822 0.093590 0.000000 -0.217896 0.000000
39 H 4 Y 0.000000 0.000000 0.150426 0.000000 0.178234
40 H 4 Z 0.000000 0.000000 0.059132 0.000000 0.074589
41 H 5 S 0.000000 0.000000 0.355158 0.000000 -0.337450
42 H 5 S 0.000000 0.000000 -0.093720 0.000000 0.145967
43 H 5 X -0.212822 0.093590 0.000000 -0.217896 0.000000
44 H 5 Y 0.000000 0.000000 0.150426 0.000000 -0.178234
45 H 5 Z 0.000000 0.000000 -0.059132 0.000000 0.074589
46 H 6 S 0.000000 0.000000 0.355158 0.000000 0.337450
47 H 6 S 0.000000 0.000000 -0.093720 0.000000 -0.145967
48 H 6 X -0.212822 0.093590 0.000000 0.217896 0.000000
49 H 6 Y 0.000000 0.000000 -0.150426 0.000000 -0.178234
50 H 6 Z 0.000000 0.000000 0.059132 0.000000 0.074589
26 27 28 29 30
-4.2208 -4.2890 -3.7466 -3.6270 -4.3387
AG B2U B3G B2U AG
1 C 1 S -0.024804 0.000000 0.000000 0.000000 0.550580
2 C 1 S -0.098875 0.000000 0.000000 0.000000 1.122500
3 C 1 S -0.568411 0.000000 0.000000 0.000000 -0.788202
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.287837 0.374568 -0.269161 0.000000
6 C 1 Z 0.221449 0.000000 0.000000 0.000000 0.360272
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.708747 0.844223 -0.030881 0.000000
9 C 1 Z 0.412890 0.000000 0.000000 0.000000 -0.759105
10 C 1 XX 0.574992 0.000000 0.000000 0.000000 0.379567
11 C 1 YY -0.536373 0.000000 0.000000 0.000000 0.214387
12 C 1 ZZ -0.038619 0.000000 0.000000 0.000000 -0.593954
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 -0.751929 -0.530177 -0.019688 0.000000
16 C 2 S -0.024804 0.000000 0.000000 0.000000 0.550580
17 C 2 S -0.098875 0.000000 0.000000 0.000000 1.122500
18 C 2 S -0.568411 0.000000 0.000000 0.000000 -0.788202
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.287837 -0.374568 -0.269161 0.000000
21 C 2 Z -0.221449 0.000000 0.000000 0.000000 -0.360272
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.708747 -0.844223 -0.030881 0.000000
24 C 2 Z -0.412890 0.000000 0.000000 0.000000 0.759105
25 C 2 XX 0.574992 0.000000 0.000000 0.000000 0.379567
26 C 2 YY -0.536373 0.000000 0.000000 0.000000 0.214387
27 C 2 ZZ -0.038619 0.000000 0.000000 0.000000 -0.593954
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.751929 -0.530177 0.019688 0.000000
31 H 3 S 0.846721 0.883367 -0.837437 -0.282212 -0.112225
32 H 3 S -0.230984 -0.049784 0.260169 0.277598 0.223492
33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 3 Y 0.227708 0.166937 -0.042060 0.121106 -0.127111
35 H 3 Z -0.058007 -0.004247 0.407628 0.508601 -0.068642
36 H 4 S 0.846721 -0.883367 -0.837437 0.282212 -0.112225
37 H 4 S -0.230984 0.049784 0.260169 -0.277598 0.223492
38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
39 H 4 Y -0.227708 0.166937 0.042060 0.121106 0.127111
40 H 4 Z 0.058007 -0.004247 -0.407628 0.508601 0.068642
41 H 5 S 0.846721 0.883367 0.837437 -0.282212 -0.112225
42 H 5 S -0.230984 -0.049784 -0.260169 0.277598 0.223492
43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
44 H 5 Y 0.227708 0.166937 0.042060 0.121106 -0.127111
45 H 5 Z 0.058007 0.004247 0.407628 -0.508601 0.068642
46 H 6 S 0.846721 -0.883367 0.837437 0.282212 -0.112225
47 H 6 S -0.230984 0.049784 -0.260169 -0.277598 0.223492
48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
49 H 6 Y -0.227708 0.166937 -0.042060 0.121106 0.127111
50 H 6 Z -0.058007 0.004247 -0.407628 -0.508601 -0.068642
31 32 33 34 35
-3.9620 -3.6142 -3.5012 -3.9873 -3.8012
B1U B1G B3U B2G AG
1 C 1 S -0.005609 0.000000 0.000000 0.000000 -0.251705
2 C 1 S 0.074390 0.000000 0.000000 0.000000 -0.572916
3 C 1 S 1.102699 0.000000 0.000000 0.000000 0.964798
4 C 1 X 0.000000 0.000000 -0.195995 -0.224873 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 Z 0.040382 0.000000 0.000000 0.000000 0.547258
7 C 1 X 0.000000 0.000000 -0.222347 1.241249 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 1 Z -0.289096 0.000000 0.000000 0.000000 -0.567173
10 C 1 XX -0.882562 0.000000 0.000000 0.000000 0.050106
11 C 1 YY 0.665398 0.000000 0.000000 0.000000 0.377071
12 C 1 ZZ 0.217164 0.000000 0.000000 0.000000 -0.427177
13 C 1 XY 0.000000 0.532509 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.354005 0.844135 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.005609 0.000000 0.000000 0.000000 -0.251705
17 C 2 S -0.074390 0.000000 0.000000 0.000000 -0.572916
18 C 2 S -1.102699 0.000000 0.000000 0.000000 0.964798
19 C 2 X 0.000000 0.000000 -0.195995 0.224873 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 Z 0.040382 0.000000 0.000000 0.000000 -0.547258
22 C 2 X 0.000000 0.000000 -0.222347 -1.241249 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Z -0.289096 0.000000 0.000000 0.000000 0.567173
25 C 2 XX 0.882562 0.000000 0.000000 0.000000 0.050106
26 C 2 YY -0.665398 0.000000 0.000000 0.000000 0.377071
27 C 2 ZZ -0.217164 0.000000 0.000000 0.000000 -0.427177
28 C 2 XY 0.000000 0.532509 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.354005 0.844135 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.864605 0.000000 0.000000 0.000000 -0.007437
32 H 3 S -0.133316 0.000000 0.000000 0.000000 -0.357368
33 H 3 X 0.000000 0.575993 0.575262 -0.000322 0.000000
34 H 3 Y 0.201186 0.000000 0.000000 0.000000 0.478209
35 H 3 Z -0.022759 0.000000 0.000000 0.000000 0.091903
36 H 4 S -0.864605 0.000000 0.000000 0.000000 -0.007437
37 H 4 S 0.133316 0.000000 0.000000 0.000000 -0.357368
38 H 4 X 0.000000 -0.575993 0.575262 0.000322 0.000000
39 H 4 Y 0.201186 0.000000 0.000000 0.000000 -0.478209
40 H 4 Z -0.022759 0.000000 0.000000 0.000000 -0.091903
41 H 5 S -0.864605 0.000000 0.000000 0.000000 -0.007437
42 H 5 S 0.133316 0.000000 0.000000 0.000000 -0.357368
43 H 5 X 0.000000 0.575993 0.575262 0.000322 0.000000
44 H 5 Y -0.201186 0.000000 0.000000 0.000000 0.478209
45 H 5 Z -0.022759 0.000000 0.000000 0.000000 -0.091903
46 H 6 S 0.864605 0.000000 0.000000 0.000000 -0.007437
47 H 6 S -0.133316 0.000000 0.000000 0.000000 -0.357368
48 H 6 X 0.000000 -0.575993 0.575262 -0.000322 0.000000
49 H 6 Y -0.201186 0.000000 0.000000 0.000000 -0.478209
50 H 6 Z -0.022759 0.000000 0.000000 0.000000 0.091903
36 37 38 39 40
-3.3851 -3.6803 -3.9987 -3.5143 -3.4271
B2G B3G B2U B1U AU
1 C 1 S 0.000000 0.000000 0.000000 0.534011 0.000000
2 C 1 S 0.000000 0.000000 0.000000 1.178035 0.000000
3 C 1 S 0.000000 0.000000 0.000000 -0.124472 0.000000
4 C 1 X -0.148045 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 -0.505061 0.884273 0.000000 0.000000
6 C 1 Z 0.000000 0.000000 0.000000 -0.234383 0.000000
7 C 1 X 0.686190 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 1.585369 -0.743594 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.000000 0.916542 0.000000
10 C 1 XX 0.000000 0.000000 0.000000 -0.283053 0.000000
11 C 1 YY 0.000000 0.000000 0.000000 -0.197779 0.000000
12 C 1 ZZ 0.000000 0.000000 0.000000 0.480832 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.801503
14 C 1 XZ -0.562529 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 -0.912763 -0.293308 0.000000 0.000000
16 C 2 S 0.000000 0.000000 0.000000 -0.534011 0.000000
17 C 2 S 0.000000 0.000000 0.000000 -1.178035 0.000000
18 C 2 S 0.000000 0.000000 0.000000 0.124472 0.000000
19 C 2 X 0.148045 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.505061 0.884273 0.000000 0.000000
21 C 2 Z 0.000000 0.000000 0.000000 -0.234383 0.000000
22 C 2 X -0.686190 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 -1.585369 -0.743594 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.000000 0.916542 0.000000
25 C 2 XX 0.000000 0.000000 0.000000 0.283053 0.000000
26 C 2 YY 0.000000 0.000000 0.000000 0.197779 0.000000
27 C 2 ZZ 0.000000 0.000000 0.000000 -0.480832 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.801503
29 C 2 XZ -0.562529 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 -0.912763 0.293308 0.000000 0.000000
31 H 3 S 0.000000 -0.685598 0.306226 0.171374 0.000000
32 H 3 S 0.000000 -0.262247 -0.601174 -0.468216 0.000000
33 H 3 X 0.566550 0.000000 0.000000 0.000000 -0.586708
34 H 3 Y 0.000000 0.025337 0.598412 0.558470 0.000000
35 H 3 Z 0.000000 -0.356855 -0.105262 -0.117785 0.000000
36 H 4 S 0.000000 -0.685598 -0.306226 -0.171374 0.000000
37 H 4 S 0.000000 -0.262247 0.601174 0.468216 0.000000
38 H 4 X -0.566550 0.000000 0.000000 0.000000 -0.586708
39 H 4 Y 0.000000 -0.025337 0.598412 0.558470 0.000000
40 H 4 Z 0.000000 0.356855 -0.105262 -0.117785 0.000000
41 H 5 S 0.000000 0.685598 0.306226 -0.171374 0.000000
42 H 5 S 0.000000 0.262247 -0.601174 0.468216 0.000000
43 H 5 X -0.566550 0.000000 0.000000 0.000000 0.586708
44 H 5 Y 0.000000 -0.025337 0.598412 -0.558470 0.000000
45 H 5 Z 0.000000 -0.356855 0.105262 -0.117785 0.000000
46 H 6 S 0.000000 0.685598 -0.306226 0.171374 0.000000
47 H 6 S 0.000000 0.262247 0.601174 -0.468216 0.000000
48 H 6 X 0.566550 0.000000 0.000000 0.000000 0.586708
49 H 6 Y 0.000000 0.025337 0.598412 -0.558470 0.000000
50 H 6 Z 0.000000 0.356855 0.105262 -0.117785 0.000000
41 42 43 44 45
-3.0468 -3.4028 -3.2580 -2.7096 -2.4010
AG B1U B3G AG B3G
1 C 1 S 0.360003 -0.169754 0.000000 -0.156313 0.000000
2 C 1 S 0.768040 -0.347079 0.000000 -0.251161 0.000000
3 C 1 S -0.199317 2.913584 0.000000 2.671195 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 -0.606154 0.000000 0.415898
6 C 1 Z -0.266825 0.704363 0.000000 -0.174378 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 2.914482 0.000000 2.900710
9 C 1 Z 0.372262 1.218782 0.000000 -1.123712 0.000000
10 C 1 XX -0.171416 -0.129554 0.000000 -0.278014 0.000000
11 C 1 YY 0.610600 -0.931371 0.000000 0.231443 0.000000
12 C 1 ZZ -0.439184 1.060926 0.000000 0.046571 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 1.203632 0.000000 -1.033962
16 C 2 S 0.360003 0.169754 0.000000 -0.156313 0.000000
17 C 2 S 0.768040 0.347079 0.000000 -0.251161 0.000000
18 C 2 S -0.199317 -2.913584 0.000000 2.671195 0.000000
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.606154 0.000000 -0.415898
21 C 2 Z 0.266825 0.704363 0.000000 0.174378 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 -2.914482 0.000000 -2.900710
24 C 2 Z -0.372262 1.218782 0.000000 1.123712 0.000000
25 C 2 XX -0.171416 0.129554 0.000000 -0.278014 0.000000
26 C 2 YY 0.610600 0.931371 0.000000 0.231443 0.000000
27 C 2 ZZ -0.439184 -1.060926 0.000000 0.046571 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 1.203632 0.000000 -1.033962
31 H 3 S -0.282929 -0.246480 0.279681 -0.307762 -0.818809
32 H 3 S 0.019239 0.152545 -1.512864 -1.209900 -1.866705
33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 3 Y -0.193907 0.007588 0.619820 -0.545620 -0.695323
35 H 3 Z 0.742869 0.564826 0.114907 0.045198 0.301401
36 H 4 S -0.282929 0.246480 0.279681 -0.307762 -0.818809
37 H 4 S 0.019239 -0.152545 -1.512864 -1.209900 -1.866705
38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
39 H 4 Y 0.193907 0.007588 -0.619820 0.545620 0.695323
40 H 4 Z -0.742869 0.564826 -0.114907 -0.045198 -0.301401
41 H 5 S -0.282929 0.246480 -0.279681 -0.307762 0.818809
42 H 5 S 0.019239 -0.152545 1.512864 -1.209900 1.866705
43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
44 H 5 Y -0.193907 -0.007588 -0.619820 -0.545620 0.695323
45 H 5 Z -0.742869 0.564826 0.114907 -0.045198 0.301401
46 H 6 S -0.282929 -0.246480 -0.279681 -0.307762 0.818809
47 H 6 S 0.019239 0.152545 1.512864 -1.209900 1.866705
48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
49 H 6 Y 0.193907 -0.007588 0.619820 0.545620 -0.695323
50 H 6 Z 0.742869 0.564826 -0.114907 0.045198 -0.301401
46 47 48 49 50
-2.7769 -2.5403 -2.3703 0.0000 0.0000
B1U B2U B1U <20><>{<7B>
1 C 1 S -0.405446 0.000000 -0.177061 0.000000 0.000000
2 C 1 S -0.698442 0.000000 -0.248267 0.000000 0.000000
3 C 1 S 7.524773 0.000000 3.382308 0.000000 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.380018 0.000000 0.000000 0.000000
6 C 1 Z 0.054876 0.000000 -0.222627 0.000000 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 1.527538 0.000000 0.000000 0.000000
9 C 1 Z 4.873797 0.000000 -0.768008 0.000000 0.000000
10 C 1 XX -0.494960 0.000000 -0.482151 0.000000 0.000000
11 C 1 YY 0.283711 0.000000 0.575979 0.000000 0.000000
12 C 1 ZZ 0.211249 0.000000 -0.093828 0.000000 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 -0.479398 0.000000 0.000000 0.000000
16 C 2 S 0.405446 0.000000 0.177061 0.000000 0.000000
17 C 2 S 0.698442 0.000000 0.248267 0.000000 0.000000
18 C 2 S -7.524773 0.000000 -3.382308 0.000000 0.000000
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.380018 0.000000 0.000000 0.000000
21 C 2 Z 0.054876 0.000000 -0.222627 0.000000 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 1.527538 0.000000 0.000000 0.000000
24 C 2 Z 4.873797 0.000000 -0.768008 0.000000 0.000000
25 C 2 XX 0.494960 0.000000 0.482151 0.000000 0.000000
26 C 2 YY -0.283711 0.000000 -0.575979 0.000000 0.000000
27 C 2 ZZ -0.211249 0.000000 0.093828 0.000000 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.479398 0.000000 0.000000 0.000000
31 H 3 S 0.405121 0.354408 0.481491 0.000000 0.000000
32 H 3 S -0.741734 1.577146 1.493236 0.000000 0.000000
33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 3 Y -0.173189 0.475086 0.521940 0.000000 0.000000
35 H 3 Z -0.464820 -0.409543 -0.380010 0.000000 0.000000
36 H 4 S -0.405121 -0.354408 -0.481491 0.000000 0.000000
37 H 4 S 0.741734 -1.577146 -1.493236 0.000000 0.000000
38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
39 H 4 Y -0.173189 0.475086 0.521940 0.000000 0.000000
40 H 4 Z -0.464820 -0.409543 -0.380010 0.000000 0.000000
41 H 5 S -0.405121 0.354408 -0.481491 0.000000 0.000000
42 H 5 S 0.741734 1.577146 -1.493236 0.000000 0.000000
43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
44 H 5 Y 0.173189 0.475086 -0.521940 0.000000 0.000000
45 H 5 Z -0.464820 0.409543 -0.380010 0.000000 0.000000
46 H 6 S 0.405121 -0.354408 0.481491 0.000000 0.000000
47 H 6 S -0.741734 -1.577146 1.493236 0.000000 0.000000
48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
49 H 6 Y 0.173189 0.475086 -0.521940 0.000000 0.000000
50 H 6 Z -0.464820 0.409543 -0.380010 0.000000 0.000000
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90696 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 1275 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 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 = 5
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 32
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 124
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 628
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 2394
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 618
II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC = 618
II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 618
II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 618
II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC = 618
II,JST,KST,LST = 18 1 1 1 NREC = 2 INTLOC = 618
II,JST,KST,LST = 19 1 1 1 NREC = 2 INTLOC = 618
II,JST,KST,LST = 20 1 1 1 NREC = 2 INTLOC = 618
II,JST,KST,LST = 21 1 1 1 NREC = 2 INTLOC = 618
II,JST,KST,LST = 22 1 1 1 NREC = 2 INTLOC = 618
II,JST,KST,LST = 23 1 1 1 NREC = 2 INTLOC =11465
II,JST,KST,LST = 24 1 1 1 NREC = 3 INTLOC =13036
SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 142850
10 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.28 TOTAL CPU TIME = 0.3 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-----------------
MCSCF CALCULATION
-----------------
----- NUCLEAR ENERGY ----- = 33.2988657450
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=D2H NPRT= 0
FORS= T INTACT= F
FOCI= F MXNINT= 600000
SOCI= F MXNEME= 10000
IEXCIT= 0
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 6 NEXT= 0
NMCC= 2 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 0
NVAL= 6
THE MAXIMUM ELECTRON EXCITATION WILL BE 12
SYMMETRIES FOR THE 2 CORE, 12 ACTIVE, 0 EXTERNAL MO-S ARE
CORE= AG B1U
ACTIVE= AG B1U B2U B3G AG B3U B2G B2U B1U AG
DOC DOC DOC DOC DOC DOC VAL VAL VAL VAL
ACTIVE= B1U B3G
VAL VAL
MOLECULAR CHARGE = 0
NUMBER OF ALPHA ELECTRONS = 8
NUMBER OF BETA ELECTRONS = 8
THE ELECTRONIC STATE IS 1-AG
THE DISTINCT ROW TABLE HAS 488 ROWS.
THE WAVEFUNCTION CONTAINS 29248 WALKS (CSF-S).
DETERMINANT CONTRIBUTION TO CSF'S (BETA IS MINUS)
-------------------------------------------------
CASE VECTOR = 1
1144
FOR MS=S-0
CSF 1: C( 1)= 1.000000 : 8 -8 7 -7
CASE VECTOR = 2
1414
FOR MS=S-0
CSF 2: C( 1)= 1.000000 : 9 -9 7 -7
CASE VECTOR = 3
1441
FOR MS=S-0
CSF 3: C( 1)= 1.000000 : 9 -9 8 -8
CASE VECTOR = 4
2233
FOR MS=S-0
CSF 4: C( 1)=-0.577350 : -10 -9 8 7
C( 2)= 0.288675 : -10 9 -8 7
C( 3)= 0.288675 : 10 -9 -8 7
C( 4)= 0.288675 : -10 9 8 -7
C( 5)= 0.288675 : 10 -9 8 -7
C( 6)=-0.577350 : 10 9 -8 -7
CASE VECTOR = 5
2323
FOR MS=S-0
CSF 5: C( 1)= 0.500000 : -10 9 -8 7
C( 2)=-0.500000 : 10 -9 -8 7
C( 3)=-0.500000 : -10 9 8 -7
C( 4)= 0.500000 : 10 -9 8 -7
CASE VECTOR = 6
4114
FOR MS=S-0
CSF 6: C( 1)= 1.000000 : 10-10 7 -7
CASE VECTOR = 7
4141
FOR MS=S-0
CSF 7: C( 1)= 1.000000 : 10-10 8 -8
CASE VECTOR = 8
4411
FOR MS=S-0
CSF 8: C( 1)= 1.000000 : 10-10 9 -9
TOTAL NUMBER OF INTEGRALS = 612
NUMBER OF INTEGRALS/GROUP = 612
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 29248 FOR UNIT 11 29248 FOR UNIT 12
30001 FOR UNIT 15 30001 FOR UNIT 16
...... END OF -DRT- GENERATION ......
STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.4 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------------------------
PARTIAL INTEGRAL TRANSFORMATION
-------------------------------
NUMBER OF CORE MOLECULAR ORBITALS = 2
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 14
TOTAL NUMBER OF MOLECULAR ORBITALS = 48
TOTAL NUMBER OF ATOMIC ORBITALS = 50
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
AO INTEGRALS WILL BE READ IN FROM DISK...
# OF WORDS AVAILABLE = 2757400
# OF WORDS NEEDED = 965102 FOR IN MEMORY TRANSFORMATION
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 32824
----- FROZEN CORE ENERGY = -78.5301194734
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 0.10 TOTAL CPU TIME = 0.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
------------------------
GUGA-CI INTEGRAL SORTING
------------------------
630505 WORDS NEEDED TO SORT 612 GUGA INTEGRALS IN MEMORY
2757400 WORDS ARE AVAILABLE
CHOOSING IN-MEMORY SORTING...
IN CORE ALGORITHM SORTED 20 NON-ZERO 1E- INTEGRALS
IN CORE ALGORITHM SORTED 533 NON-ZERO 2E- INTEGRALS
...... END OF INTEGRAL SORTING ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
------------------------- ---------------------------------------
ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
------------------------- ---------------------------------------
COMPUTING THE HAMILTONIAN FOR THE 29248 CSF-S...
8445070 IS THE TOTAL NUMBER OF GENERATED LOOPS
8445070 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
7903035 IS THE TOTAL NUMBER OF PROCESSED LOOPS
210339 DIAGONAL LOOPS ARE STORED ON WORK15 IN 22 BUFFERS OF 10000 ELEMENTS.
7692696 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 770 BUFFERS OF 10000 ELEMENTS.
...... END OF ENERGY MATRIX CALCULATION ......
STEP CPU TIME = 3.19 TOTAL CPU TIME = 3.7 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 122.67%
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 1
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 1
MAX. NUMB. OF ITERATIONS = 500
CONVERGENCE CRITERION = 1.0E-05
CHOOSING OUT OF MEMORY STORAGE OF HAMILTONIAN,
AND IN MEMORY STORAGE OF TRIAL VECTORS.
NUMBER OF WORDS AVAILABLE = 2757400
NUMBER OF WORDS USED = 2050018
ENERGY MATRIX BUFFER SIZE = 10000
ITER. NO.JUST IMPROVED ENERGY AND STATE
0 6(MAX.TOL.STATE) -78.066887196 1
1 6 0.38129525 5 -78.166826580 1
2 5 0.15688491 3 -78.176697991 1
3 4 0.06042835 3 -78.177346891 1
4 3 0.01490922 2 -78.177396627 1
5 2 0.00104749 1 -78.177401340 1
6 1 0.00033010 1 -78.177401806 1
7 1 0.00009896 1 -78.177401848 1
8 1 0.00002881 1 -78.177401852 1
9 1 0.00000946 1 -78.177401852 1
STATE # 1 ENERGY = -78.177401852
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.955895 222222000000
2 -0.165224 222220200000
...... END OF CI-MATRIX DIAGONALIZATION ......
STEP CPU TIME = 4.51 TOTAL CPU TIME = 8.2 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 102.38%
-------------------------------------
2-PARTICLE DENSITY MATRIX CALCULATION
-------------------------------------
2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S).
STATE WEIGHT ENERGY
1 1.000000 -78.1774018525
8445070 -DM2- LOOPS WERE GENERATED
8445070 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
1 RECORDS OF LENGTH600000 WRITTEN TO FILE 15
...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ......
STEP CPU TIME = 3.05 TOTAL CPU TIME = 11.2 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.18%
----------------------------------
2-PARTICLE DENSITY MATRIX LABELING
----------------------------------
646841 WORDS NEEDED TO LABEL DM2 MATRIX
1 RECORDS OF LENGTH600000 READ FROM FILE 15
1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16
...... END OF 2-PARTICLE DENSITY MATRIX LABELING ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 11.3 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.91%
--------------
-DM2- ORDERING
--------------
33160 WORDS NEEDED ( 2757400 AVAILABLE) TO ORDER DM2 IN MEMORY
CHOOSING IN MEMORY ORDERING...
1 RECORDS OF LENGTH 15000 READ FROM FILE 16
533 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15
...... END OF -DM2- ORDERING ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.3 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.91%
-------------------------------- -----------------------------
MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS
-------------------------------- -----------------------------
FORMING FOCK OPERATOR OVER ACTIVE ORBITAL DENSITY, MEMORY= 43175
STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.3 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.91%
MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS
METHOD=DM2 NEEDS 151452 WORDS
METHOD=TEI NEEDS 43413 WORDS
TOTAL AVAILABLE MEMORY IS 2757400 WORDS
CHOOSING DM2 DRIVEN METHOD...
FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS
STEP CPU TIME = 0.02 TOTAL CPU TIME = 11.3 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.09%
FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS
STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.3 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.09%
FORMING -COU- FROM (AB//KL) INTEGRALS
STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.4 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18%
FORMING -EXC- FROM (AJ//BL) INTEGRALS
..... DONE WITH 2 ELECTRON CONTRIBUTIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18%
..... DONE WITH 1 ELECTRON CONTRIBUTIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18%
NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 96
..... DONE SOLVING NEWTON-RAPHSON EQUATIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18%
..... DONE WITH NTN-RPH ORBITAL ROTATIONS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18%
MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 151452 WORDS.
ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP
1 -78.177401852 -0.177401852 0.013301 16 8 6.199E-02 1 0.0000
2 -78.182235458 -0.004833605 0.003629 15 10 1.634E-02 1 0.0000
3 -78.183098645 -0.000863187 0.001770 15 10 3.709E-03 1 0.0000
4 -78.183279442 -0.000180798 0.000817 15 10 7.842E-04 1 0.0000
5 -78.183316905 -0.000037463 0.000371 15 10 1.617E-04 1 0.0000
6 -78.183324575 -0.000007670 0.000167 15 10 3.292E-05 1 0.0000
7 -78.183326134 -0.000001559 0.000075 15 10 6.672E-06 1 0.0000
8 -78.183326450 -0.000000317 0.000034 15 10 1.360E-06 1 0.0000
9 -78.183326515 -0.000000064 0.000015 15 10 2.731E-07 1 0.0000
10 -78.183326528 -0.000000013 0.000007 15 10 5.428E-08 1 0.0000
11 -78.183326528 0.000000000 0.000007 15 10 5.419E-08 1 0.0000
--------------------
LAGRANGIAN CONVERGED
--------------------
FINAL MCSCF ENERGY IS -78.1833265277 AFTER 11 ITERATIONS
-MCCI- BASED ON OPTIMIZED ORBITALS
----------------------------------
PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW,
THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT
CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH
THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE
CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU
MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC.
STATE # 1 ENERGY = -78.183326528
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.956354 222222000000
2 -0.161720 222220200000
99 0.059427 221122010001
1865 0.059130 122221101000
7976 0.050329 212221100100
DENSITY MATRIX OVER ACTIVE MO-S
1 2 3 4 5
1 1.9850278
2 0.0000000 1.9799680
3 0.0000000 0.0000000 1.9786578
4 0.0000000 0.0000000 0.0000000 1.9767440
5 0.0008844 0.0000000 0.0000000 0.0000000 1.9756075
6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
8 0.0000000 0.0000000 -0.0043281 0.0000000 0.0000000
9 0.0000000 -0.0030251 0.0000000 0.0000000 0.0000000
10 -0.0033715 0.0000000 0.0000000 0.0000000 0.0032124
11 0.0000000 0.0052563 0.0000000 0.0000000 0.0000000
12 0.0000000 0.0000000 0.0000000 -0.0037001 0.0000000
6 7 8 9 10
6 1.9268860
7 0.0000000 0.0741185
8 0.0000000 0.0000000 0.0208268
9 0.0000000 0.0000000 0.0000000 0.0216897
10 0.0000000 0.0000000 0.0000000 0.0000000 0.0219848
11 0.0000000 0.0000000 0.0000000 -0.0021409 0.0000000
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
11 12
11 0.0196311
12 0.0000000 0.0188580
FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK...
2 FILLED, 12 ACTIVE, AND 34 VIRTUAL ORBITALS WILL BE CANONICALIZED
----------------------
MCSCF NATURAL ORBITALS
----------------------
1 2 3 4 5
-11.2050 -11.2037 1.9851 1.9800 1.9787
1 C 1 S 0.708420 0.709005 -0.016392 0.005819 0.000000
2 C 1 S 0.001130 0.001795 0.301596 -0.240725 0.000000
3 C 1 S -0.005416 -0.007691 0.186258 -0.147995 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.316345
6 C 1 Z 0.001638 0.001143 0.107344 0.161832 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.107306
9 C 1 Z 0.001150 -0.000546 0.021832 0.068381 0.000000
10 C 1 XX -0.000231 -0.000852 -0.006405 -0.000489 0.000000
11 C 1 YY 0.000041 0.000358 -0.009982 -0.010466 0.000000
12 C 1 ZZ 0.000190 0.000494 0.016387 0.010955 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.001449
16 C 2 S 0.708420 -0.709005 -0.016392 -0.005819 0.000000
17 C 2 S 0.001130 -0.001795 0.301596 0.240725 0.000000
18 C 2 S -0.005416 0.007691 0.186258 0.147995 0.000000
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.316345
21 C 2 Z -0.001638 0.001143 -0.107344 0.161832 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.107306
24 C 2 Z -0.001150 -0.000546 -0.021832 0.068381 0.000000
25 C 2 XX -0.000231 0.000852 -0.006405 0.000489 0.000000
26 C 2 YY 0.000041 -0.000358 -0.009982 0.010466 0.000000
27 C 2 ZZ 0.000190 -0.000494 0.016387 -0.010955 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.001449
31 H 3 S -0.002042 0.001891 0.118166 0.199396 0.211352
32 H 3 S 0.000565 -0.000429 0.011788 0.041240 0.066718
33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 3 Y -0.000469 0.000638 0.013833 0.018499 0.008507
35 H 3 Z 0.000131 -0.000362 -0.009937 -0.007631 -0.009115
36 H 4 S -0.002042 -0.001891 0.118166 -0.199396 -0.211352
37 H 4 S 0.000565 0.000429 0.011788 -0.041240 -0.066718
38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
39 H 4 Y 0.000469 0.000638 -0.013833 0.018499 0.008507
40 H 4 Z -0.000131 -0.000362 0.009937 -0.007631 -0.009115
41 H 5 S -0.002042 -0.001891 0.118166 -0.199396 0.211352
42 H 5 S 0.000565 0.000429 0.011788 -0.041240 0.066718
43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
44 H 5 Y -0.000469 -0.000638 0.013833 -0.018499 0.008507
45 H 5 Z -0.000131 -0.000362 0.009937 -0.007631 0.009115
46 H 6 S -0.002042 0.001891 0.118166 0.199396 -0.211352
47 H 6 S 0.000565 -0.000429 0.011788 0.041240 -0.066718
48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
49 H 6 Y 0.000469 -0.000638 -0.013833 -0.018499 0.008507
50 H 6 Z 0.000131 -0.000362 -0.009937 -0.007631 0.009115
6 7 8 9 10
1.9768 1.9755 1.9269 0.0741 0.0230
1 C 1 S 0.000000 -0.003158 0.000000 0.000000 -0.230981
2 C 1 S 0.000000 0.034704 0.000000 0.000000 -0.814045
3 C 1 S 0.000000 0.006369 0.000000 0.000000 -0.405610
4 C 1 X 0.000000 0.000000 -0.403286 0.653297 0.000000
5 C 1 Y 0.298865 0.000000 0.000000 0.000000 0.000000
6 C 1 Z 0.000000 0.410429 0.000000 0.000000 -0.156004
7 C 1 X 0.000000 0.000000 -0.276995 0.251393 0.000000
8 C 1 Y 0.101716 0.000000 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 0.139177 0.000000 0.000000 -0.152464
10 C 1 XX 0.000000 0.002920 0.000000 0.000000 -0.005810
11 C 1 YY 0.000000 -0.019265 0.000000 0.000000 -0.004210
12 C 1 ZZ 0.000000 0.016345 0.000000 0.000000 0.010020
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 -0.027432 -0.001287 0.000000
15 C 1 YZ -0.040160 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 -0.003158 0.000000 0.000000 0.230981
17 C 2 S 0.000000 0.034704 0.000000 0.000000 0.814045
18 C 2 S 0.000000 0.006369 0.000000 0.000000 0.405610
19 C 2 X 0.000000 0.000000 -0.403286 -0.653297 0.000000
20 C 2 Y -0.298865 0.000000 0.000000 0.000000 0.000000
21 C 2 Z 0.000000 -0.410429 0.000000 0.000000 -0.156004
22 C 2 X 0.000000 0.000000 -0.276995 -0.251393 0.000000
23 C 2 Y -0.101716 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 -0.139177 0.000000 0.000000 -0.152464
25 C 2 XX 0.000000 0.002920 0.000000 0.000000 0.005810
26 C 2 YY 0.000000 -0.019265 0.000000 0.000000 0.004210
27 C 2 ZZ 0.000000 0.016345 0.000000 0.000000 -0.010020
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.027432 -0.001287 0.000000
30 C 2 YZ -0.040160 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.255535 -0.165938 0.000000 0.000000 -0.377220
32 H 3 S 0.138282 -0.068920 0.000000 0.000000 -0.104030
33 H 3 X 0.000000 0.000000 -0.012699 -0.006662 0.000000
34 H 3 Y 0.004025 -0.010537 0.000000 0.000000 0.006524
35 H 3 Z -0.009837 -0.004108 0.000000 0.000000 -0.003594
36 H 4 S 0.255535 -0.165938 0.000000 0.000000 0.377220
37 H 4 S 0.138282 -0.068920 0.000000 0.000000 0.104030
38 H 4 X 0.000000 0.000000 -0.012699 0.006662 0.000000
39 H 4 Y -0.004025 0.010537 0.000000 0.000000 0.006524
40 H 4 Z 0.009837 0.004108 0.000000 0.000000 -0.003594
41 H 5 S -0.255535 -0.165938 0.000000 0.000000 0.377220
42 H 5 S -0.138282 -0.068920 0.000000 0.000000 0.104030
43 H 5 X 0.000000 0.000000 -0.012699 0.006662 0.000000
44 H 5 Y -0.004025 -0.010537 0.000000 0.000000 -0.006524
45 H 5 Z -0.009837 0.004108 0.000000 0.000000 -0.003594
46 H 6 S -0.255535 -0.165938 0.000000 0.000000 -0.377220
47 H 6 S -0.138282 -0.068920 0.000000 0.000000 -0.104030
48 H 6 X 0.000000 0.000000 -0.012699 -0.006662 0.000000
49 H 6 Y 0.004025 0.010537 0.000000 0.000000 -0.006524
50 H 6 Z 0.009837 -0.004108 0.000000 0.000000 -0.003594
11 12 13 14
0.0220 0.0208 0.0189 0.0183
1 C 1 S 0.178954 0.000000 0.000000 -0.039971
2 C 1 S 0.576252 0.000000 0.000000 -0.138794
3 C 1 S 0.134070 0.000000 0.000000 -0.198314
4 C 1 X 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 -0.658908 0.764951 0.000000
6 C 1 Z -0.458409 0.000000 0.000000 -0.938687
7 C 1 X 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 -0.040296 0.033936 0.000000
9 C 1 Z 0.006568 0.000000 0.000000 -0.156960
10 C 1 XX 0.001268 0.000000 0.000000 -0.037549
11 C 1 YY 0.027722 0.000000 0.000000 0.043757
12 C 1 ZZ -0.028991 0.000000 0.000000 -0.006208
13 C 1 XY 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.036347 -0.091721 0.000000
16 C 2 S 0.178954 0.000000 0.000000 0.039971
17 C 2 S 0.576252 0.000000 0.000000 0.138794
18 C 2 S 0.134070 0.000000 0.000000 0.198314
19 C 2 X 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 -0.658908 -0.764951 0.000000
21 C 2 Z 0.458409 0.000000 0.000000 -0.938687
22 C 2 X 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 -0.040296 -0.033936 0.000000
24 C 2 Z -0.006568 0.000000 0.000000 -0.156960
25 C 2 XX 0.001268 0.000000 0.000000 0.037549
26 C 2 YY 0.027722 0.000000 0.000000 -0.043757
27 C 2 ZZ -0.028991 0.000000 0.000000 0.006208
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 -0.036347 -0.091721 0.000000
31 H 3 S -0.420278 -0.436625 -0.401809 0.252494
32 H 3 S -0.137165 -0.143712 -0.174512 0.083987
33 H 3 X 0.000000 0.000000 0.000000 0.000000
34 H 3 Y 0.013203 0.020064 0.016489 -0.013990
35 H 3 Z -0.008590 -0.010272 -0.013103 0.003328
36 H 4 S -0.420278 0.436625 -0.401809 -0.252494
37 H 4 S -0.137165 0.143712 -0.174512 -0.083987
38 H 4 X 0.000000 0.000000 0.000000 0.000000
39 H 4 Y -0.013203 0.020064 -0.016489 -0.013990
40 H 4 Z 0.008590 -0.010272 0.013103 0.003328
41 H 5 S -0.420278 -0.436625 0.401809 -0.252494
42 H 5 S -0.137165 -0.143712 0.174512 -0.083987
43 H 5 X 0.000000 0.000000 0.000000 0.000000
44 H 5 Y 0.013203 0.020064 -0.016489 0.013990
45 H 5 Z 0.008590 0.010272 -0.013103 0.003328
46 H 6 S -0.420278 0.436625 0.401809 0.252494
47 H 6 S -0.137165 0.143712 0.174512 0.083987
48 H 6 X 0.000000 0.000000 0.000000 0.000000
49 H 6 Y -0.013203 0.020064 0.016489 0.013990
50 H 6 Z -0.008590 0.010272 0.013103 0.003328
------------------------
MCSCF OPTIMIZED ORBITALS
------------------------
1 2 3 4 5
-11.2050 -11.2037 -1.0161 -0.7769 -0.6279
AG B1U AG B1U B2U
1 C 1 S 0.708420 0.709005 -0.016260 -0.005753 0.000000
2 C 1 S 0.001130 0.001795 0.302884 0.240956 0.000000
3 C 1 S -0.005416 -0.007691 0.186496 0.148191 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.313963
6 C 1 Z 0.001638 0.001143 0.115419 -0.161214 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.107159
9 C 1 Z 0.001150 -0.000546 0.024750 -0.068255 0.000000
10 C 1 XX -0.000231 -0.000852 -0.006341 0.000513 0.000000
11 C 1 YY 0.000041 0.000358 -0.010353 0.010439 0.000000
12 C 1 ZZ 0.000190 0.000494 0.016694 -0.010953 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.001318
16 C 2 S 0.708420 -0.709005 -0.016260 0.005753 0.000000
17 C 2 S 0.001130 -0.001795 0.302884 -0.240956 0.000000
18 C 2 S -0.005416 0.007691 0.186496 -0.148191 0.000000
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.313963
21 C 2 Z -0.001638 0.001143 -0.115419 -0.161214 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.107159
24 C 2 Z -0.001150 -0.000546 -0.024750 -0.068255 0.000000
25 C 2 XX -0.000231 0.000852 -0.006341 -0.000513 0.000000
26 C 2 YY 0.000041 -0.000358 -0.010353 -0.010439 0.000000
27 C 2 ZZ 0.000190 -0.000494 0.016694 0.010953 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.001318
31 H 3 S -0.002042 0.001891 0.114206 -0.199488 -0.212927
32 H 3 S 0.000565 -0.000429 0.010192 -0.041275 -0.067237
33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 3 Y -0.000469 0.000638 0.013624 -0.018491 -0.008434
35 H 3 Z 0.000131 -0.000362 -0.010030 0.007630 0.009078
36 H 4 S -0.002042 -0.001891 0.114206 0.199488 0.212927
37 H 4 S 0.000565 0.000429 0.010192 0.041275 0.067237
38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
39 H 4 Y 0.000469 0.000638 -0.013624 -0.018491 -0.008434
40 H 4 Z -0.000131 -0.000362 0.010030 0.007630 0.009078
41 H 5 S -0.002042 -0.001891 0.114206 0.199488 -0.212927
42 H 5 S 0.000565 0.000429 0.010192 0.041275 -0.067237
43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
44 H 5 Y -0.000469 -0.000638 0.013624 0.018491 -0.008434
45 H 5 Z -0.000131 -0.000362 0.010030 0.007630 -0.009078
46 H 6 S -0.002042 0.001891 0.114206 -0.199488 0.212927
47 H 6 S 0.000565 -0.000429 0.010192 -0.041275 0.067237
48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
49 H 6 Y 0.000469 -0.000638 -0.013624 0.018491 -0.008434
50 H 6 Z 0.000131 -0.000362 -0.010030 0.007630 -0.009078
6 7 8 9 10
-0.5662 -0.4936 -0.3574 0.2830 0.6290
AG B3G B3U B2G B2U
1 C 1 S -0.002527 0.000000 0.000000 0.000000 0.000000
2 C 1 S 0.029301 0.000000 0.000000 0.000000 0.000000
3 C 1 S 0.002680 0.000000 0.000000 0.000000 0.000000
4 C 1 X 0.000000 0.000000 0.403286 0.653297 0.000000
5 C 1 Y 0.000000 0.297574 0.000000 0.000000 0.660047
6 C 1 Z 0.407355 0.000000 0.000000 0.000000 0.000000
7 C 1 X 0.000000 0.000000 0.276995 0.251393 0.000000
8 C 1 Y 0.000000 0.101659 0.000000 0.000000 0.040684
9 C 1 Z 0.138699 0.000000 0.000000 0.000000 0.000000
10 C 1 XX 0.003055 0.000000 0.000000 0.000000 0.000000
11 C 1 YY -0.019007 0.000000 0.000000 0.000000 0.000000
12 C 1 ZZ 0.015952 0.000000 0.000000 0.000000 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.027432 -0.001287 0.000000
15 C 1 YZ 0.000000 -0.040005 0.000000 0.000000 -0.036352
16 C 2 S -0.002527 0.000000 0.000000 0.000000 0.000000
17 C 2 S 0.029301 0.000000 0.000000 0.000000 0.000000
18 C 2 S 0.002680 0.000000 0.000000 0.000000 0.000000
19 C 2 X 0.000000 0.000000 0.403286 -0.653297 0.000000
20 C 2 Y 0.000000 -0.297574 0.000000 0.000000 0.660047
21 C 2 Z -0.407355 0.000000 0.000000 0.000000 0.000000
22 C 2 X 0.000000 0.000000 0.276995 -0.251393 0.000000
23 C 2 Y 0.000000 -0.101659 0.000000 0.000000 0.040684
24 C 2 Z -0.138699 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.003055 0.000000 0.000000 0.000000 0.000000
26 C 2 YY -0.019007 0.000000 0.000000 0.000000 0.000000
27 C 2 ZZ 0.015952 0.000000 0.000000 0.000000 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.027432 -0.001287 0.000000
30 C 2 YZ 0.000000 -0.040005 0.000000 0.000000 0.036352
31 H 3 S -0.169051 0.256212 0.000000 0.000000 0.435858
32 H 3 S -0.069371 0.138576 0.000000 0.000000 0.143470
33 H 3 X 0.000000 0.000000 0.012699 -0.006662 0.000000
34 H 3 Y -0.010803 0.003997 0.000000 0.000000 -0.020094
35 H 3 Z -0.003913 -0.009815 0.000000 0.000000 0.010305
36 H 4 S -0.169051 0.256212 0.000000 0.000000 -0.435858
37 H 4 S -0.069371 0.138576 0.000000 0.000000 -0.143470
38 H 4 X 0.000000 0.000000 0.012699 0.006662 0.000000
39 H 4 Y 0.010803 -0.003997 0.000000 0.000000 -0.020094
40 H 4 Z 0.003913 0.009815 0.000000 0.000000 0.010305
41 H 5 S -0.169051 -0.256212 0.000000 0.000000 0.435858
42 H 5 S -0.069371 -0.138576 0.000000 0.000000 0.143470
43 H 5 X 0.000000 0.000000 0.012699 0.006662 0.000000
44 H 5 Y -0.010803 -0.003997 0.000000 0.000000 -0.020094
45 H 5 Z 0.003913 -0.009815 0.000000 0.000000 -0.010305
46 H 6 S -0.169051 -0.256212 0.000000 0.000000 -0.435858
47 H 6 S -0.069371 -0.138576 0.000000 0.000000 -0.143470
48 H 6 X 0.000000 0.000000 0.012699 -0.006662 0.000000
49 H 6 Y 0.010803 0.003997 0.000000 0.000000 -0.020094
50 H 6 Z -0.003913 0.009815 0.000000 0.000000 -0.010305
11 12 13 14 15
0.6428 0.6499 0.8169 0.9780 0.4450
B1U AG B3G B1U AG
1 C 1 S 0.201552 0.178976 0.000000 0.119698 -0.048867
2 C 1 S 0.711083 0.575876 0.000000 0.419741 -0.051584
3 C 1 S 0.308262 0.133863 0.000000 0.329794 1.418760
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.765454 0.000000 0.000000
6 C 1 Z -0.188919 -0.459188 0.000000 0.932728 0.220013
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.034107 0.000000 0.000000
9 C 1 Z 0.086482 0.006319 0.000000 0.201047 -0.827682
10 C 1 XX -0.007959 0.001270 0.000000 0.037153 -0.103040
11 C 1 YY 0.019534 0.027764 0.000000 -0.039387 0.091123
12 C 1 ZZ -0.011575 -0.029034 0.000000 0.002234 0.011917
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 -0.091788 0.000000 0.000000
16 C 2 S -0.201552 0.178976 0.000000 -0.119698 -0.048867
17 C 2 S -0.711083 0.575876 0.000000 -0.419741 -0.051584
18 C 2 S -0.308262 0.133863 0.000000 -0.329794 1.418760
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 -0.765454 0.000000 0.000000
21 C 2 Z -0.188919 0.459188 0.000000 0.932728 -0.220013
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 -0.034107 0.000000 0.000000
24 C 2 Z 0.086482 -0.006319 0.000000 0.201047 0.827682
25 C 2 XX 0.007959 0.001270 0.000000 -0.037153 -0.103040
26 C 2 YY -0.019534 0.027764 0.000000 0.039387 0.091123
27 C 2 ZZ 0.011575 -0.029034 0.000000 -0.002234 0.011917
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 -0.091788 0.000000 0.000000
31 H 3 S 0.442439 -0.420133 -0.401377 -0.101285 0.241091
32 H 3 S 0.127135 -0.137066 -0.174278 -0.041353 -0.993856
33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 3 Y -0.011084 0.013205 0.016496 0.010757 -0.080479
35 H 3 Z 0.004545 -0.008573 -0.013120 -0.001833 0.044915
36 H 4 S -0.442439 -0.420133 -0.401377 0.101285 0.241091
37 H 4 S -0.127135 -0.137066 -0.174278 0.041353 -0.993856
38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
39 H 4 Y -0.011084 -0.013205 -0.016496 0.010757 0.080479
40 H 4 Z 0.004545 0.008573 0.013120 -0.001833 -0.044915
41 H 5 S -0.442439 -0.420133 0.401377 0.101285 0.241091
42 H 5 S -0.127135 -0.137066 0.174278 0.041353 -0.993856
43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
44 H 5 Y 0.011084 0.013205 -0.016496 -0.010757 -0.080479
45 H 5 Z 0.004545 0.008573 -0.013120 -0.001833 -0.044915
46 H 6 S 0.442439 -0.420133 0.401377 -0.101285 0.241091
47 H 6 S 0.127135 -0.137066 0.174278 -0.041353 -0.993856
48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
49 H 6 Y 0.011084 -0.013205 0.016496 -0.010757 0.080479
50 H 6 Z 0.004545 -0.008573 0.013120 -0.001833 0.044915
16 17 18 19 20
0.4780 0.4877 0.5006 0.5893 0.5968
B2U B1U B3G AG B1U
1 C 1 S 0.000000 -0.146857 0.000000 -0.062986 -0.016252
2 C 1 S 0.000000 -0.264997 0.000000 -0.147932 0.009319
3 C 1 S 0.000000 2.381493 0.000000 -0.264031 3.004424
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.054445 0.000000 -0.221042 0.000000 0.000000
6 C 1 Z 0.000000 -0.021333 0.000000 -0.323136 -0.254043
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.761853 0.000000 2.286413 0.000000 0.000000
9 C 1 Z 0.000000 0.517159 0.000000 0.876051 3.876837
10 C 1 XX 0.000000 -0.141734 0.000000 -0.051384 -0.060608
11 C 1 YY 0.000000 0.092014 0.000000 0.097289 -0.101297
12 C 1 ZZ 0.000000 0.049720 0.000000 -0.045906 0.161905
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ -0.150302 0.000000 -0.086871 0.000000 0.000000
16 C 2 S 0.000000 0.146857 0.000000 -0.062986 0.016252
17 C 2 S 0.000000 0.264997 0.000000 -0.147932 -0.009319
18 C 2 S 0.000000 -2.381493 0.000000 -0.264031 -3.004424
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.054445 0.000000 0.221042 0.000000 0.000000
21 C 2 Z 0.000000 -0.021333 0.000000 0.323136 -0.254043
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.761853 0.000000 -2.286413 0.000000 0.000000
24 C 2 Z 0.000000 0.517159 0.000000 -0.876051 3.876837
25 C 2 XX 0.000000 0.141734 0.000000 -0.051384 0.060608
26 C 2 YY 0.000000 -0.092014 0.000000 0.097289 0.101297
27 C 2 ZZ 0.000000 -0.049720 0.000000 -0.045906 -0.161905
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.150302 0.000000 -0.086871 0.000000 0.000000
31 H 3 S -0.345400 -0.347179 0.153369 0.368674 -0.015512
32 H 3 S 1.341992 0.973156 -2.023534 -0.137301 -1.298031
33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 3 Y 0.069409 0.092281 -0.078105 -0.035600 -0.047444
35 H 3 Z -0.069957 -0.045580 0.075664 -0.018642 0.005861
36 H 4 S 0.345400 0.347179 0.153369 0.368674 0.015512
37 H 4 S -1.341992 -0.973156 -2.023534 -0.137301 1.298031
38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
39 H 4 Y 0.069409 0.092281 0.078105 0.035600 -0.047444
40 H 4 Z -0.069957 -0.045580 -0.075664 0.018642 0.005861
41 H 5 S -0.345400 0.347179 -0.153369 0.368674 0.015512
42 H 5 S 1.341992 -0.973156 2.023534 -0.137301 1.298031
43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
44 H 5 Y 0.069409 -0.092281 0.078105 -0.035600 0.047444
45 H 5 Z 0.069957 -0.045580 0.075664 0.018642 0.005861
46 H 6 S 0.345400 -0.347179 -0.153369 0.368674 -0.015512
47 H 6 S -1.341992 0.973156 2.023534 -0.137301 -1.298031
48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
49 H 6 Y 0.069409 -0.092281 -0.078105 0.035600 0.047444
50 H 6 Z 0.069957 -0.045580 -0.075664 -0.018642 0.005861
21 22 23 24 25
0.6916 0.6952 0.7097 0.8922 1.1361
B3U B2G B2U AG B1G
1 C 1 S 0.000000 0.000000 0.000000 -0.514486 0.000000
2 C 1 S 0.000000 0.000000 0.000000 -1.099926 0.000000
3 C 1 S 0.000000 0.000000 0.000000 2.265299 0.000000
4 C 1 X 0.663533 -0.552684 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 -0.402315 0.000000 0.000000
6 C 1 Z 0.000000 0.000000 0.000000 -0.031037 0.000000
7 C 1 X -0.623522 1.328342 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 1.405711 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.000000 -0.439314 0.000000
10 C 1 XX 0.000000 0.000000 0.000000 0.125893 0.000000
11 C 1 YY 0.000000 0.000000 0.000000 -0.012842 0.000000
12 C 1 ZZ 0.000000 0.000000 0.000000 -0.113052 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.479720
14 C 1 XZ 0.112175 0.059209 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 -0.035174 0.000000 0.000000
16 C 2 S 0.000000 0.000000 0.000000 -0.514486 0.000000
17 C 2 S 0.000000 0.000000 0.000000 -1.099926 0.000000
18 C 2 S 0.000000 0.000000 0.000000 2.265299 0.000000
19 C 2 X 0.663533 0.552684 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 -0.402315 0.000000 0.000000
21 C 2 Z 0.000000 0.000000 0.000000 0.031037 0.000000
22 C 2 X -0.623522 -1.328342 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 1.405711 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.000000 0.439314 0.000000
25 C 2 XX 0.000000 0.000000 0.000000 0.125893 0.000000
26 C 2 YY 0.000000 0.000000 0.000000 -0.012842 0.000000
27 C 2 ZZ 0.000000 0.000000 0.000000 -0.113052 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.479720
29 C 2 XZ -0.112175 0.059209 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.035174 0.000000 0.000000
31 H 3 S 0.000000 0.000000 0.322957 -0.197185 0.000000
32 H 3 S 0.000000 0.000000 0.903774 -0.724928 0.000000
33 H 3 X 0.021337 0.017728 0.000000 0.000000 -0.198978
34 H 3 Y 0.000000 0.000000 0.091228 -0.060691 0.000000
35 H 3 Z 0.000000 0.000000 0.002326 0.029420 0.000000
36 H 4 S 0.000000 0.000000 -0.322957 -0.197185 0.000000
37 H 4 S 0.000000 0.000000 -0.903774 -0.724928 0.000000
38 H 4 X 0.021337 -0.017728 0.000000 0.000000 0.198978
39 H 4 Y 0.000000 0.000000 0.091228 0.060691 0.000000
40 H 4 Z 0.000000 0.000000 0.002326 -0.029420 0.000000
41 H 5 S 0.000000 0.000000 0.322957 -0.197185 0.000000
42 H 5 S 0.000000 0.000000 0.903774 -0.724928 0.000000
43 H 5 X 0.021337 -0.017728 0.000000 0.000000 -0.198978
44 H 5 Y 0.000000 0.000000 0.091228 -0.060691 0.000000
45 H 5 Z 0.000000 0.000000 -0.002326 -0.029420 0.000000
46 H 6 S 0.000000 0.000000 -0.322957 -0.197185 0.000000
47 H 6 S 0.000000 0.000000 -0.903774 -0.724928 0.000000
48 H 6 X 0.021337 0.017728 0.000000 0.000000 0.198978
49 H 6 Y 0.000000 0.000000 0.091228 0.060691 0.000000
50 H 6 Z 0.000000 0.000000 -0.002326 0.029420 0.000000
26 27 28 29 30
1.1588 1.2460 1.2682 1.2962 1.5889
B1U B3G B3U AU AG
1 C 1 S -0.620260 0.000000 0.000000 0.000000 -0.151789
2 C 1 S -1.229031 0.000000 0.000000 0.000000 -0.293581
3 C 1 S 5.983586 0.000000 0.000000 0.000000 1.092971
4 C 1 X 0.000000 0.000000 -0.197917 0.000000 0.000000
5 C 1 Y 0.000000 -0.259005 0.000000 0.000000 0.000000
6 C 1 Z 0.069101 0.000000 0.000000 0.000000 0.056894
7 C 1 X 0.000000 0.000000 0.139707 0.000000 0.000000
8 C 1 Y 0.000000 3.230000 0.000000 0.000000 0.000000
9 C 1 Z 1.890088 0.000000 0.000000 0.000000 -0.677119
10 C 1 XX 0.046198 0.000000 0.000000 0.000000 -0.540262
11 C 1 YY -0.155764 0.000000 0.000000 0.000000 0.579196
12 C 1 ZZ 0.109566 0.000000 0.000000 0.000000 -0.038934
13 C 1 XY 0.000000 0.000000 0.000000 0.390725 0.000000
14 C 1 XZ 0.000000 0.000000 0.485793 0.000000 0.000000
15 C 1 YZ 0.000000 0.226771 0.000000 0.000000 0.000000
16 C 2 S 0.620260 0.000000 0.000000 0.000000 -0.151789
17 C 2 S 1.229031 0.000000 0.000000 0.000000 -0.293581
18 C 2 S -5.983586 0.000000 0.000000 0.000000 1.092971
19 C 2 X 0.000000 0.000000 -0.197917 0.000000 0.000000
20 C 2 Y 0.000000 0.259005 0.000000 0.000000 0.000000
21 C 2 Z 0.069101 0.000000 0.000000 0.000000 -0.056894
22 C 2 X 0.000000 0.000000 0.139707 0.000000 0.000000
23 C 2 Y 0.000000 -3.230000 0.000000 0.000000 0.000000
24 C 2 Z 1.890088 0.000000 0.000000 0.000000 0.677119
25 C 2 XX -0.046198 0.000000 0.000000 0.000000 -0.540262
26 C 2 YY 0.155764 0.000000 0.000000 0.000000 0.579196
27 C 2 ZZ -0.109566 0.000000 0.000000 0.000000 -0.038934
28 C 2 XY 0.000000 0.000000 0.000000 -0.390725 0.000000
29 C 2 XZ 0.000000 0.000000 -0.485793 0.000000 0.000000
30 C 2 YZ 0.000000 0.226771 0.000000 0.000000 0.000000
31 H 3 S 0.389926 -0.651375 0.000000 0.000000 -0.496123
32 H 3 S 0.306381 -1.032474 0.000000 0.000000 -0.208644
33 H 3 X 0.000000 0.000000 -0.192481 0.310126 0.000000
34 H 3 Y 0.072466 -0.044798 0.000000 0.000000 -0.036076
35 H 3 Z -0.040529 -0.117544 0.000000 0.000000 -0.170685
36 H 4 S -0.389926 -0.651375 0.000000 0.000000 -0.496123
37 H 4 S -0.306381 -1.032474 0.000000 0.000000 -0.208644
38 H 4 X 0.000000 0.000000 -0.192481 0.310126 0.000000
39 H 4 Y 0.072466 0.044798 0.000000 0.000000 0.036076
40 H 4 Z -0.040529 0.117544 0.000000 0.000000 0.170685
41 H 5 S -0.389926 0.651375 0.000000 0.000000 -0.496123
42 H 5 S -0.306381 1.032474 0.000000 0.000000 -0.208644
43 H 5 X 0.000000 0.000000 -0.192481 -0.310126 0.000000
44 H 5 Y -0.072466 0.044798 0.000000 0.000000 -0.036076
45 H 5 Z -0.040529 -0.117544 0.000000 0.000000 0.170685
46 H 6 S 0.389926 0.651375 0.000000 0.000000 -0.496123
47 H 6 S 0.306381 1.032474 0.000000 0.000000 -0.208644
48 H 6 X 0.000000 0.000000 -0.192481 -0.310126 0.000000
49 H 6 Y -0.072466 -0.044798 0.000000 0.000000 0.036076
50 H 6 Z -0.040529 0.117544 0.000000 0.000000 -0.170685
31 32 33 34 35
1.7074 1.7190 1.8006 1.8126 1.8521
B3G B2U B1U B2G AG
1 C 1 S 0.000000 0.000000 0.151612 0.000000 -0.343208
2 C 1 S 0.000000 0.000000 0.355727 0.000000 -0.673731
3 C 1 S 0.000000 0.000000 1.450909 0.000000 0.264696
4 C 1 X 0.000000 0.000000 0.000000 0.182782 0.000000
5 C 1 Y -0.156696 -0.087883 0.000000 0.000000 0.000000
6 C 1 Z 0.000000 0.000000 0.241091 0.000000 -0.265880
7 C 1 X 0.000000 0.000000 0.000000 0.634210 0.000000
8 C 1 Y 2.204643 0.698039 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 1.685147 0.000000 0.682718
10 C 1 XX 0.000000 0.000000 0.126940 0.000000 -0.465117
11 C 1 YY 0.000000 0.000000 -0.409582 0.000000 -0.049824
12 C 1 ZZ 0.000000 0.000000 0.282641 0.000000 0.514941
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.396259 0.000000
15 C 1 YZ -0.090016 -0.450329 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.000000 -0.151612 0.000000 -0.343208
17 C 2 S 0.000000 0.000000 -0.355727 0.000000 -0.673731
18 C 2 S 0.000000 0.000000 -1.450909 0.000000 0.264696
19 C 2 X 0.000000 0.000000 0.000000 -0.182782 0.000000
20 C 2 Y 0.156696 -0.087883 0.000000 0.000000 0.000000
21 C 2 Z 0.000000 0.000000 0.241091 0.000000 0.265880
22 C 2 X 0.000000 0.000000 0.000000 -0.634210 0.000000
23 C 2 Y -2.204643 0.698039 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 1.685147 0.000000 -0.682718
25 C 2 XX 0.000000 0.000000 -0.126940 0.000000 -0.465117
26 C 2 YY 0.000000 0.000000 0.409582 0.000000 -0.049824
27 C 2 ZZ 0.000000 0.000000 -0.282641 0.000000 0.514941
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.396259 0.000000
30 C 2 YZ -0.090016 0.450329 0.000000 0.000000 0.000000
31 H 3 S -0.503927 0.410134 -0.223852 0.000000 -0.026650
32 H 3 S -0.707892 0.194473 -0.279443 0.000000 0.013167
33 H 3 X 0.000000 0.000000 0.000000 0.487250 0.000000
34 H 3 Y 0.315323 -0.292272 -0.097681 0.000000 0.187900
35 H 3 Z 0.366799 -0.191092 -0.425060 0.000000 0.264289
36 H 4 S -0.503927 -0.410134 0.223852 0.000000 -0.026650
37 H 4 S -0.707892 -0.194473 0.279443 0.000000 0.013167
38 H 4 X 0.000000 0.000000 0.000000 -0.487250 0.000000
39 H 4 Y -0.315323 -0.292272 -0.097681 0.000000 -0.187900
40 H 4 Z -0.366799 -0.191092 -0.425060 0.000000 -0.264289
41 H 5 S 0.503927 0.410134 0.223852 0.000000 -0.026650
42 H 5 S 0.707892 0.194473 0.279443 0.000000 0.013167
43 H 5 X 0.000000 0.000000 0.000000 -0.487250 0.000000
44 H 5 Y -0.315323 -0.292272 0.097681 0.000000 0.187900
45 H 5 Z 0.366799 0.191092 -0.425060 0.000000 -0.264289
46 H 6 S 0.503927 -0.410134 -0.223852 0.000000 -0.026650
47 H 6 S 0.707892 -0.194473 -0.279443 0.000000 0.013167
48 H 6 X 0.000000 0.000000 0.000000 0.487250 0.000000
49 H 6 Y 0.315323 -0.292272 0.097681 0.000000 -0.187900
50 H 6 Z -0.366799 0.191092 -0.425060 0.000000 0.264289
36 37 38 39 40
1.9053 1.9788 1.9793 2.2218 2.2279
B2U B1G B3U B2G B1U
1 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.174512
2 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.266732
3 C 1 S 0.000000 0.000000 0.000000 0.000000 4.168483
4 C 1 X 0.000000 0.000000 -0.258602 0.137383 0.000000
5 C 1 Y -0.050741 0.000000 0.000000 0.000000 0.000000
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.758902
7 C 1 X 0.000000 0.000000 -0.173794 0.097266 0.000000
8 C 1 Y 0.201131 0.000000 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 2.159841
10 C 1 XX 0.000000 0.000000 0.000000 0.000000 -0.857785
11 C 1 YY 0.000000 0.000000 0.000000 0.000000 -0.006930
12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.864715
13 C 1 XY 0.000000 0.597637 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.420222 1.083169 0.000000
15 C 1 YZ 0.456581 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.000000 0.000000 0.000000 0.174512
17 C 2 S 0.000000 0.000000 0.000000 0.000000 0.266732
18 C 2 S 0.000000 0.000000 0.000000 0.000000 -4.168483
19 C 2 X 0.000000 0.000000 -0.258602 -0.137383 0.000000
20 C 2 Y -0.050741 0.000000 0.000000 0.000000 0.000000
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.758902
22 C 2 X 0.000000 0.000000 -0.173794 -0.097266 0.000000
23 C 2 Y 0.201131 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 2.159841
25 C 2 XX 0.000000 0.000000 0.000000 0.000000 0.857785
26 C 2 YY 0.000000 0.000000 0.000000 0.000000 0.006930
27 C 2 ZZ 0.000000 0.000000 0.000000 0.000000 -0.864715
28 C 2 XY 0.000000 0.597637 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.420222 1.083169 0.000000
30 C 2 YZ -0.456581 0.000000 0.000000 0.000000 0.000000
31 H 3 S -0.165145 0.000000 0.000000 0.000000 0.291848
32 H 3 S 0.250629 0.000000 0.000000 0.000000 -0.279930
33 H 3 X 0.000000 0.555367 0.553604 -0.362213 0.000000
34 H 3 Y -0.140267 0.000000 0.000000 0.000000 -0.233714
35 H 3 Z -0.455955 0.000000 0.000000 0.000000 0.007322
36 H 4 S 0.165145 0.000000 0.000000 0.000000 -0.291848
37 H 4 S -0.250629 0.000000 0.000000 0.000000 0.279930
38 H 4 X 0.000000 -0.555367 0.553604 0.362213 0.000000
39 H 4 Y -0.140267 0.000000 0.000000 0.000000 -0.233714
40 H 4 Z -0.455955 0.000000 0.000000 0.000000 0.007322
41 H 5 S -0.165145 0.000000 0.000000 0.000000 -0.291848
42 H 5 S 0.250629 0.000000 0.000000 0.000000 0.279930
43 H 5 X 0.000000 0.555367 0.553604 0.362213 0.000000
44 H 5 Y -0.140267 0.000000 0.000000 0.000000 0.233714
45 H 5 Z 0.455955 0.000000 0.000000 0.000000 0.007322
46 H 6 S 0.165145 0.000000 0.000000 0.000000 0.291848
47 H 6 S -0.250629 0.000000 0.000000 0.000000 -0.279930
48 H 6 X 0.000000 -0.555367 0.553604 -0.362213 0.000000
49 H 6 Y -0.140267 0.000000 0.000000 0.000000 0.233714
50 H 6 Z 0.455955 0.000000 0.000000 0.000000 0.007322
41 42 43 44 45
2.3736 2.4410 2.5060 2.6027 2.6787
AU B3G AG B1U AG
1 C 1 S 0.000000 0.000000 -0.177204 0.414525 0.359285
2 C 1 S 0.000000 0.000000 -0.296997 0.931653 0.817240
3 C 1 S 0.000000 0.000000 0.689524 0.274914 0.774491
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.753132 0.000000 0.000000 0.000000
6 C 1 Z 0.000000 0.000000 -0.385013 0.173259 -0.484279
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.557913 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 -0.192109 -0.496992 -0.241037
10 C 1 XX 0.000000 0.000000 -0.203302 -0.455612 -0.395542
11 C 1 YY 0.000000 0.000000 -0.541020 -0.430985 0.659364
12 C 1 ZZ 0.000000 0.000000 0.744322 0.886597 -0.263822
13 C 1 XY 0.881410 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.251343 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.000000 -0.177204 -0.414525 0.359285
17 C 2 S 0.000000 0.000000 -0.296997 -0.931653 0.817240
18 C 2 S 0.000000 0.000000 0.689524 -0.274914 0.774491
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 -0.753132 0.000000 0.000000 0.000000
21 C 2 Z 0.000000 0.000000 0.385013 0.173259 0.484279
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 -0.557913 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.192109 -0.496992 0.241037
25 C 2 XX 0.000000 0.000000 -0.203302 0.455612 -0.395542
26 C 2 YY 0.000000 0.000000 -0.541020 0.430985 0.659364
27 C 2 ZZ 0.000000 0.000000 0.744322 -0.886597 -0.263822
28 C 2 XY -0.881410 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.251343 0.000000 0.000000 0.000000
31 H 3 S 0.000000 -0.200837 -0.047828 0.243118 -0.672327
32 H 3 S 0.000000 -0.472377 -0.242604 0.329133 -0.251517
33 H 3 X -0.541609 0.000000 0.000000 0.000000 0.000000
34 H 3 Y 0.000000 -0.426145 -0.443579 0.655170 -0.625004
35 H 3 Z 0.000000 0.491634 -0.392375 0.145093 0.567877
36 H 4 S 0.000000 -0.200837 -0.047828 -0.243118 -0.672327
37 H 4 S 0.000000 -0.472377 -0.242604 -0.329133 -0.251517
38 H 4 X -0.541609 0.000000 0.000000 0.000000 0.000000
39 H 4 Y 0.000000 0.426145 0.443579 0.655170 0.625004
40 H 4 Z 0.000000 -0.491634 0.392375 0.145093 -0.567877
41 H 5 S 0.000000 0.200837 -0.047828 -0.243118 -0.672327
42 H 5 S 0.000000 0.472377 -0.242604 -0.329133 -0.251517
43 H 5 X 0.541609 0.000000 0.000000 0.000000 0.000000
44 H 5 Y 0.000000 0.426145 -0.443579 -0.655170 -0.625004
45 H 5 Z 0.000000 0.491634 0.392375 0.145093 -0.567877
46 H 6 S 0.000000 0.200837 -0.047828 0.243118 -0.672327
47 H 6 S 0.000000 0.472377 -0.242604 0.329133 -0.251517
48 H 6 X 0.541609 0.000000 0.000000 0.000000 0.000000
49 H 6 Y 0.000000 -0.426145 0.443579 -0.655170 0.625004
50 H 6 Z 0.000000 -0.491634 -0.392375 0.145093 0.567877
46 47 48
2.7688 3.0929 3.3576
B2U B1U B3G
1 C 1 S 0.000000 -0.069160 0.000000
2 C 1 S 0.000000 0.013288 0.000000
3 C 1 S 0.000000 3.140891 0.000000
4 C 1 X 0.000000 0.000000 0.000000
5 C 1 Y 0.990117 0.000000 -0.481746
6 C 1 Z 0.000000 -0.660012 0.000000
7 C 1 X 0.000000 0.000000 0.000000
8 C 1 Y 0.663501 0.000000 -0.643010
9 C 1 Z 0.000000 0.649189 0.000000
10 C 1 XX 0.000000 -0.733310 0.000000
11 C 1 YY 0.000000 1.273851 0.000000
12 C 1 ZZ 0.000000 -0.540542 0.000000
13 C 1 XY 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000
15 C 1 YZ -0.775942 0.000000 1.954325
16 C 2 S 0.000000 0.069160 0.000000
17 C 2 S 0.000000 -0.013288 0.000000
18 C 2 S 0.000000 -3.140891 0.000000
19 C 2 X 0.000000 0.000000 0.000000
20 C 2 Y 0.990117 0.000000 0.481746
21 C 2 Z 0.000000 -0.660012 0.000000
22 C 2 X 0.000000 0.000000 0.000000
23 C 2 Y 0.663501 0.000000 0.643010
24 C 2 Z 0.000000 0.649189 0.000000
25 C 2 XX 0.000000 0.733310 0.000000
26 C 2 YY 0.000000 -1.273851 0.000000
27 C 2 ZZ 0.000000 0.540542 0.000000
28 C 2 XY 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000
30 C 2 YZ 0.775942 0.000000 1.954325
31 H 3 S 0.793253 0.973222 1.122469
32 H 3 S 0.456603 0.262022 0.188651
33 H 3 X 0.000000 0.000000 0.000000
34 H 3 Y 0.716894 0.423840 0.776854
35 H 3 Z -0.434061 -0.713432 -0.079087
36 H 4 S -0.793253 -0.973222 1.122469
37 H 4 S -0.456603 -0.262022 0.188651
38 H 4 X 0.000000 0.000000 0.000000
39 H 4 Y 0.716894 0.423840 -0.776854
40 H 4 Z -0.434061 -0.713432 0.079087
41 H 5 S 0.793253 -0.973222 -1.122469
42 H 5 S 0.456603 -0.262022 -0.188651
43 H 5 X 0.000000 0.000000 0.000000
44 H 5 Y 0.716894 -0.423840 -0.776854
45 H 5 Z 0.434061 -0.713432 -0.079087
46 H 6 S -0.793253 0.973222 -1.122469
47 H 6 S -0.456603 0.262022 -0.188651
48 H 6 X 0.000000 0.000000 0.000000
49 H 6 Y 0.716894 -0.423840 0.776854
50 H 6 Z 0.434061 -0.713432 0.079087
.....DONE WITH MCSCF ITERATIONS.....
STEP CPU TIME = 80.44 TOTAL CPU TIME = 91.8 ( 1.5 MIN)
TOTAL WALL CLOCK TIME= 92.0 SECONDS, CPU UTILIZATION IS 99.77%
----------------------------------------------------------------
PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -169.9839524576
TWO ELECTRON ENERGY = 58.5017601849
NUCLEAR REPULSION ENERGY = 33.2988657450
------------------
TOTAL ENERGY = -78.1833265277
ELECTRON-ELECTRON POTENTIAL ENERGY = 58.5017601849
NUCLEUS-ELECTRON POTENTIAL ENERGY = -248.2076654260
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.2988657450
------------------
TOTAL POTENTIAL ENERGY = -156.4070394960
TOTAL KINETIC ENERGY = 78.2237129683
VIRIAL RATIO (V/T) = 1.9994837059
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 1.985115 1.979987 1.978667
1 1.000262 1.000416 0.803343 0.556899 0.555488
2 1.000262 1.000416 0.803343 0.556899 0.555488
3 -0.000131 -0.000208 0.094607 0.216547 0.216923
4 -0.000131 -0.000208 0.094607 0.216547 0.216923
5 -0.000131 -0.000208 0.094607 0.216547 0.216923
6 -0.000131 -0.000208 0.094607 0.216547 0.216923
6 7 8 9 10
1.976751 1.975532 1.926886 0.074118 0.023021
1 0.407342 0.710481 0.953658 0.036854 0.007444
2 0.407342 0.710481 0.953658 0.036854 0.007444
3 0.290517 0.138642 0.004893 0.000103 0.002033
4 0.290517 0.138642 0.004893 0.000103 0.002033
5 0.290517 0.138642 0.004893 0.000103 0.002033
6 0.290517 0.138642 0.004893 0.000103 0.002033
11 12 13 14
0.021974 0.020817 0.018851 0.018281
1 0.005743 0.005054 0.005880 0.007616
2 0.005743 0.005054 0.005880 0.007616
3 0.002622 0.002677 0.001773 0.000762
4 0.002622 0.002677 0.001773 0.000762
5 0.002622 0.002677 0.001773 0.000762
6 0.002622 0.002677 0.001773 0.000762
WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00424 1.86907
2 C 1 S 0.67037 0.48438
3 C 1 S 0.42291 0.28853
4 C 1 X 0.55994 0.50431
5 C 1 Y 0.70649 0.61922
6 C 1 Z 0.76140 0.67140
7 C 1 X 0.41932 0.43846
8 C 1 Y 0.23999 0.40303
9 C 1 Z 0.21825 0.32882
10 C 1 XX 0.01143 0.08764
11 C 1 YY 0.00361 0.16969
12 C 1 ZZ 0.00000 0.18849
13 C 1 XY 0.01125 0.00000
14 C 1 XZ 0.02728 0.02327
15 C 1 YZ 0.00000 0.07748
16 C 2 S 2.00424 1.86907
17 C 2 S 0.67037 0.48438
18 C 2 S 0.42291 0.28853
19 C 2 X 0.55994 0.50431
20 C 2 Y 0.70649 0.61922
21 C 2 Z 0.76140 0.67140
22 C 2 X 0.41932 0.43846
23 C 2 Y 0.23999 0.40303
24 C 2 Z 0.21825 0.32882
25 C 2 XX 0.01143 0.08764
26 C 2 YY 0.00361 0.16969
27 C 2 ZZ 0.00000 0.18849
28 C 2 XY 0.01125 0.00000
29 C 2 XZ 0.02728 0.02327
30 C 2 YZ 0.00000 0.07748
31 H 3 S 0.75965 0.59924
32 H 3 S 0.18386 0.25147
33 H 3 X 0.00500 0.01723
34 H 3 Y 0.01524 0.03505
35 H 3 Z 0.00801 0.02013
36 H 4 S 0.75965 0.59924
37 H 4 S 0.18386 0.25147
38 H 4 X 0.00500 0.01723
39 H 4 Y 0.01524 0.03505
40 H 4 Z 0.00801 0.02013
41 H 5 S 0.75965 0.59924
42 H 5 S 0.18386 0.25147
43 H 5 X 0.00500 0.01723
44 H 5 Y 0.01524 0.03505
45 H 5 Z 0.00801 0.02013
46 H 6 S 0.75965 0.59924
47 H 6 S 0.18386 0.25147
48 H 6 X 0.00500 0.01723
49 H 6 Y 0.01524 0.03505
50 H 6 Z 0.00801 0.02013
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.6670604
2 0.6664157 4.6670604
3 -0.0248319 0.3863338 0.6556035
4 0.3863338 -0.0248319 0.0070916 0.6556035
5 0.3863338 -0.0248319 -0.0121311 -0.0403058 0.6556035
6 -0.0248319 0.3863338 -0.0403058 -0.0121311 0.0070916
6
6 0.6556035
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C1 6.056480 -0.056480 6.153783 -0.153783
2 C1 6.056480 -0.056480 6.153783 -0.153783
3 H1 0.971760 0.028240 0.923109 0.076891
4 H1 0.971760 0.028240 0.923109 0.076891
5 H1 0.971760 0.028240 0.923109 0.076891
6 H1 0.971760 0.028240 0.923109 0.076891
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C1 3.10 2.91 0.05 0.00 0.00 0.00 0.00 6.06
2 C1 3.10 2.91 0.05 0.00 0.00 0.00 0.00 6.06
3 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
4 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
5 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
6 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 91.8 ( 1.5 MIN)
TOTAL WALL CLOCK TIME= 92.0 SECONDS, CPU UTILIZATION IS 99.79%
2050018 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Dec 15 17:18:43 2014
----------------------------------------
CPU timing information for all processes
========================================
0: 82.037528 + 9.801509 = 91.839037
1: 47.519775 + 45.931017 = 93.450792
----------------------------------------
DDI: 1128 bytes (0.0 MB / 0 MWords) used by master data server.
----- accounting info -----
Mon Dec 15 17:18:45 CET 2014
Files used on the master node lpqsv7.ups-tlse.fr were:
-rw-r--r-- 1 giner users 51403 Dec 15 17:18 /tmp/ethylen.CAS1212.dat
-rw-r--r-- 1 giner users 40223 Dec 15 17:17 /tmp/ethylen.CAS1212.F05
-rw-r--r-- 1 giner users 1800160 Dec 15 17:17 /tmp/ethylen.CAS1212.F08
-rw-r--r-- 1 giner users 550256 Dec 15 17:18 /tmp/ethylen.CAS1212.F09
-rw-r--r-- 1 giner users 4711680 Dec 15 17:18 /tmp/ethylen.CAS1212.F10
-rw-r--r-- 1 giner users 558760 Dec 15 17:17 /tmp/ethylen.CAS1212.F11
-rw-r--r-- 1 giner users 234176 Dec 15 17:18 /tmp/ethylen.CAS1212.F12
-rw-r--r-- 1 giner users 4800008 Dec 15 17:18 /tmp/ethylen.CAS1212.F14
-rw-r--r-- 1 giner users 180864 Dec 15 17:18 /tmp/ethylen.CAS1212.F15
-rw-r--r-- 1 giner users 38016 Dec 15 17:18 /tmp/ethylen.CAS1212.F16
129.926u 55.923s 1:34.59 196.4% 0+0k 0+3555200io 0pf+0w
Reference in New Issue View Git Blame Copy Permalink