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|
Entering Gaussian System, Link 0=g16
Initial command:
/ihome/crc/build/gaussian/a03/g16/l1.exe "/scratch/slurm-1406214/Gau-179678.inp" -scrdir="/scratch/slurm-1406214/"
Entering Link 1 = /ihome/crc/build/gaussian/a03/g16/l1.exe PID= 179679.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
30-Nov-2018
******************************************
%chk=dvb_un_sp_b
%mem=6GB
%nproc=8
Will use up to 8 processors via shared memory.
----------------------------------------------------
#p ub3lyp/sto-3g pop=(full,NOAB) iop(3/33=1,3/36=-1)
----------------------------------------------------
1/30=1,38=1,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/6=3,11=2,25=1,30=1,33=1,36=-1,74=-5,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,22=-1,28=1,31=2/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Nov 30 14:54:06 2018, MaxMem= 805306368 cpu: 0.2 elap: 0.0
(Enter /ihome/crc/build/gaussian/a03/g16/l101.exe)
-------
Notitle
-------
Symbolic Z-matrix:
Charge = 1 Multiplicity = 2
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1 0
C 4 B4 3 A3 2 D2 0
H 2 B5 1 A4 5 D3 0
H 3 B6 2 A5 1 D4 0
H 5 B7 4 A6 3 D5 0
C 4 B8 3 A7 2 D6 0
C 9 B9 4 A8 3 D7 0
H 10 B10 9 A9 4 D8 0
H 9 B11 4 A10 3 D9 0
H 10 B12 9 A11 4 D10 0
C 1 B13 2 A12 3 D11 0
H 14 B14 1 A13 2 D12 0
C 14 B15 1 A14 2 D13 0
H 16 B16 14 A15 1 D14 0
H 16 B17 14 A16 1 D15 0
C 5 B18 4 A17 3 D16 0
H 19 B19 5 A18 4 D17 0
Variables:
B1 1.42115
B2 1.40217
B3 1.42245
B4 1.42115
B5 1.09762
B6 1.09866
B7 1.09762
B8 1.49761
B9 1.34427
B10 1.09599
B11 1.10041
B12 1.09623
B13 1.49761
B14 1.10041
B15 1.34427
B16 1.09599
B17 1.09623
B18 1.40217
B19 1.09866
A1 120.85705
A2 121.35373
A3 117.78922
A4 119.76456
A5 119.62884
A6 119.76456
A7 119.17162
A8 126.59341
A9 122.64703
A10 114.43382
A11 121.22829
A12 123.03917
A13 114.43382
A14 126.59341
A15 122.64703
A16 121.22829
A17 120.85705
A18 119.62884
D1 0.
D2 0.
D3 180.
D4 180.
D5 180.
D6 180.
D7 180.
D8 0.
D9 0.
D10 180.
D11 180.
D12 180.
D13 0.
D14 0.
D15 180.
D16 0.
D17 180.
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 1 1 1 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 1 1 1 0 0
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 1 1 1 12 1 12 1 1 12 1
AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 1 1 1 0 1 0 1 1 0 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Leave Link 101 at Fri Nov 30 14:54:06 2018, MaxMem= 805306368 cpu: 0.8 elap: 0.1
(Enter /ihome/crc/build/gaussian/a03/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.421154
3 6 0 1.203695 0.000000 2.140325
4 6 0 2.462090 0.000000 1.477152
5 6 0 2.462090 0.000000 0.055998
6 1 0 -0.952813 0.000000 1.966053
7 1 0 1.180146 0.000000 3.238735
8 1 0 3.414904 0.000000 -0.488901
9 6 0 3.717531 0.000000 2.293665
10 6 0 4.977755 0.000000 1.825807
11 1 0 5.210853 0.000000 0.754892
12 1 0 3.552880 0.000000 3.381684
13 1 0 5.836811 0.000000 2.506791
14 6 0 -1.255441 0.000000 -0.816513
15 1 0 -1.090790 0.000000 -1.904532
16 6 0 -2.515665 0.000000 -0.348656
17 1 0 -2.748763 0.000000 0.722260
18 1 0 -3.374721 0.000000 -1.029640
19 6 0 1.258395 0.000000 -0.663174
20 1 0 1.281944 0.000000 -1.761584
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.421154 0.000000
3 C 2.455580 1.402173 0.000000
4 C 2.871213 2.462727 1.422448 0.000000
5 C 2.462727 2.815233 2.434744 1.421154 0.000000
6 H 2.184769 1.097619 2.163539 3.449723 3.912784
7 H 3.447049 2.167106 1.098662 2.178660 3.431209
8 H 3.449723 3.912784 3.435444 2.184769 1.097619
9 C 4.368173 3.818548 2.518508 1.497607 2.565791
10 C 5.302039 4.994176 3.787143 2.539711 3.075841
11 H 5.265250 5.253275 4.239899 2.842069 2.836221
12 H 4.904971 4.057910 2.656998 2.194781 3.500001
13 H 6.352351 5.936916 4.647587 3.528300 4.170747
14 C 1.497607 2.565791 3.845809 4.368173 3.818548
15 H 2.194781 3.500001 4.650326 4.904971 4.057910
16 C 2.539711 3.075841 4.475340 5.302039 4.994176
17 H 2.842069 2.836221 4.199147 5.265250 5.253275
18 H 3.528300 4.170747 5.568714 6.352351 5.936916
19 C 1.422448 2.434744 2.804033 2.455580 1.402173
20 H 2.178660 3.431209 3.902693 3.447049 2.167106
6 7 8 9 10
6 H 0.000000
7 H 2.483795 0.000000
8 H 5.010364 4.346195 0.000000
9 C 4.681821 2.707671 2.798974 0.000000
10 C 5.932227 4.051938 2.792916 1.344268 0.000000
11 H 6.281536 4.734562 2.184595 2.144256 1.095990
12 H 4.722847 2.377036 3.873043 1.100407 2.109744
13 H 6.811123 4.713839 3.852247 2.129970 1.096228
14 C 2.798974 4.730446 4.681821 5.865463 6.770125
15 H 3.873043 5.622308 4.722847 6.383166 7.123389
16 C 2.792916 5.150572 5.932227 6.770125 7.802541
17 H 2.184595 4.665723 6.281536 6.654493 7.804928
18 H 3.852247 6.242262 6.811123 7.832266 8.827086
19 C 3.435444 3.902693 2.163539 3.845809 4.475340
20 H 4.346195 5.001355 2.483795 4.730446 5.150572
11 12 13 14 15
11 H 0.000000
12 H 3.106270 0.000000
13 H 1.860369 2.445768 0.000000
14 C 6.654493 6.383166 7.832266 0.000000
15 H 6.839828 7.036174 8.212882 1.100407 0.000000
16 C 7.804928 7.123389 8.827086 1.344268 2.109744
17 H 7.959684 6.839828 8.769073 2.144256 3.106270
18 H 8.769073 8.212882 9.867050 2.129970 2.445768
19 C 4.199147 4.650326 5.568714 2.518508 2.656998
20 H 4.665723 5.622308 6.242262 2.707671 2.377036
16 17 18 19 20
16 C 0.000000
17 H 1.095990 0.000000
18 H 1.096228 1.860369 0.000000
19 C 3.787143 4.239899 4.647587 0.000000
20 H 4.051938 4.734562 4.713839 1.098662 0.000000
Stoichiometry C10H10(1+,2)
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.269481 -1.410087 -0.000000
2 6 0 -1.064752 -0.920700 0.000000
3 6 0 -1.325434 0.457029 0.000000
4 6 0 -0.269481 1.410087 0.000000
5 6 0 1.064752 0.920700 0.000000
6 1 0 -1.904434 -1.627596 0.000000
7 1 0 -2.364772 0.813167 0.000000
8 1 0 1.904434 1.627596 0.000000
9 6 0 -0.603732 2.869917 0.000000
10 6 0 0.269481 3.891952 0.000000
11 1 0 1.355166 3.742014 0.000000
12 1 0 -1.681904 3.090005 0.000000
13 1 0 -0.074029 4.932969 0.000000
14 6 0 0.603732 -2.869917 -0.000000
15 1 0 1.681904 -3.090005 -0.000000
16 6 0 -0.269481 -3.891952 -0.000000
17 1 0 -1.355166 -3.742014 -0.000000
18 1 0 0.074029 -4.932969 -0.000000
19 6 0 1.325434 -0.457029 0.000000
20 1 0 2.364772 -0.813167 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6264912 0.6849396 0.5966127
Leave Link 202 at Fri Nov 30 14:54:06 2018, MaxMem= 805306368 cpu: 0.1 elap: 0.0
(Enter /ihome/crc/build/gaussian/a03/g16/l301.exe)
Standard basis: STO-3G (5D, 7F)
Coordinates in L301:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.269481 -1.410087 -0.000000
2 6 0 -1.064752 -0.920700 0.000000
3 6 0 -1.325434 0.457029 0.000000
4 6 0 -0.269481 1.410087 0.000000
5 6 0 1.064752 0.920700 0.000000
6 1 0 -1.904434 -1.627596 0.000000
7 1 0 -2.364772 0.813167 0.000000
8 1 0 1.904434 1.627596 0.000000
9 6 0 -0.603732 2.869917 0.000000
10 6 0 0.269481 3.891952 0.000000
11 1 0 1.355166 3.742014 0.000000
12 1 0 -1.681904 3.090005 0.000000
13 1 0 -0.074029 4.932969 0.000000
14 6 0 0.603732 -2.869917 -0.000000
15 1 0 1.681904 -3.090005 -0.000000
16 6 0 -0.269481 -3.891952 -0.000000
17 1 0 -1.355166 -3.742014 -0.000000
18 1 0 0.074029 -4.932969 -0.000000
19 6 0 1.325434 -0.457029 0.000000
20 1 0 2.364772 -0.813167 0.000000
---------------------------------------------------------------------
FixB: optimizing general contractions.
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
IA= 1 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 1 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 1 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 1 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 2 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 2 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 2 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 2 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 3 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 3 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 3 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 3 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 4 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 4 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 4 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 4 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 5 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 5 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 5 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 5 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 6 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 6 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 7 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 7 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 8 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 8 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 9 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 9 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 9 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 9 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 10 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 10 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 10 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 10 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 11 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 11 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 12 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 12 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 13 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 13 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 14 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 14 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 14 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 14 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 15 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 15 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 16 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 16 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 16 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 16 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 17 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 17 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 18 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 18 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 19 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 19 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 19 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 19 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 20 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 20 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000
LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000
LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 1.000000
LdAtmC: AtmChg= 6.000000 1.000000 1.000000 6.000000 1.000000
AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000
AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000
AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000
AtZEff= -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000
NEqShl:
1 2 3 4
1 1 7 1 7
2 2 8 2 8
3 3 9 3 9
4 4 10 4 10
5 5 28 5 28
6 6 29 6 29
7 7 1 7 1
8 8 2 8 2
9 9 3 9 3
10 10 4 10 4
11 11 13 11 13
12 12 30 12 30
13 13 11 13 11
14 14 21 14 21
15 15 22 15 22
16 16 24 16 24
17 17 25 17 25
18 18 26 18 26
19 19 23 19 23
20 20 27 20 27
21 21 14 21 14
22 22 15 22 15
23 23 19 23 19
24 24 16 24 16
25 25 17 25 17
26 26 18 26 18
27 27 20 27 20
28 28 5 28 5
29 29 6 29 6
30 30 12 30 12
NEqBas:
1 2 3 4
1 1 16 1 16
2 2 17 2 17
3 3 -18 3 -18
4 4 -19 4 -19
5 5 20 -5 -20
6 6 21 6 21
7 7 22 7 22
8 8 -23 8 -23
9 9 -24 9 -24
10 10 25 -10 -25
11 11 55 11 55
12 12 56 12 56
13 13 -57 13 -57
14 14 -58 14 -58
15 15 59 -15 -59
16 16 1 16 1
17 17 2 17 2
18 18 -3 18 -3
19 19 -4 19 -4
20 20 5 -20 -5
21 21 6 21 6
22 22 7 22 7
23 23 -8 23 -8
24 24 -9 24 -9
25 25 10 -25 -10
26 26 28 26 28
27 27 60 27 60
28 28 26 28 26
29 29 42 29 42
30 30 43 30 43
31 31 -44 31 -44
32 32 -45 32 -45
33 33 46 -33 -46
34 34 48 34 48
35 35 49 35 49
36 36 -50 36 -50
37 37 -51 37 -51
38 38 52 -38 -52
39 39 53 39 53
40 40 47 40 47
41 41 54 41 54
42 42 29 42 29
43 43 30 43 30
44 44 -31 44 -31
45 45 -32 45 -32
46 46 33 -46 -33
47 47 40 47 40
48 48 34 48 34
49 49 35 49 35
50 50 -36 50 -36
51 51 -37 51 -37
52 52 38 -52 -38
53 53 39 53 39
54 54 41 54 41
55 55 11 55 11
56 56 12 56 12
57 57 -13 57 -13
58 58 -14 58 -14
59 59 15 -59 -15
60 60 27 60 27
There are 25 symmetry adapted cartesian basis functions of AG symmetry.
1 1 16 16 1
2 2 17 17 2
3 3 -18 -18 3
4 4 -19 -19 4
5 6 21 21 6
6 7 22 22 7
7 8 -23 -23 8
8 9 -24 -24 9
9 11 55 55 11
10 12 56 56 12
11 13 -57 -57 13
12 14 -58 -58 14
13 26 28 28 26
14 27 60 60 27
15 29 42 42 29
16 30 43 43 30
17 31 -44 -44 31
18 32 -45 -45 32
19 34 48 48 34
20 35 49 49 35
21 36 -50 -50 36
22 37 -51 -51 37
23 39 53 53 39
24 40 47 47 40
25 41 54 54 41
There are 5 symmetry adapted cartesian basis functions of BG symmetry.
26 5 -20 -20 5
27 10 -25 -25 10
28 15 -59 -59 15
29 33 -46 -46 33
30 38 -52 -52 38
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
31 5 20 20 5
32 10 25 25 10
33 15 59 59 15
34 33 46 46 33
35 38 52 52 38
There are 25 symmetry adapted cartesian basis functions of BU symmetry.
36 1 -16 -16 1
37 2 -17 -17 2
38 3 18 18 3
39 4 19 19 4
40 6 -21 -21 6
41 7 -22 -22 7
42 8 23 23 8
43 9 24 24 9
44 11 -55 -55 11
45 12 -56 -56 12
46 13 57 57 13
47 14 58 58 14
48 26 -28 -28 26
49 27 -60 -60 27
50 29 -42 -42 29
51 30 -43 -43 30
52 31 44 44 31
53 32 45 45 32
54 34 -48 -48 34
55 35 -49 -49 35
56 36 50 50 36
57 37 51 51 37
58 39 -53 -53 39
59 40 -47 -47 40
60 41 -54 -54 41
Order= 1 4 2 3
Reordered character table:
1 2 3 4 5
1 1 1 1 1 1
2 4 1 -1 1 -1
3 2 1 -1 -1 1
4 3 1 1 -1 -1
NEqShl:
1 2 3 4
1 1 7 1 7
2 2 8 2 8
3 3 9 3 9
4 4 10 4 10
5 5 28 5 28
6 6 29 6 29
7 7 1 7 1
8 8 2 8 2
9 9 3 9 3
10 10 4 10 4
11 11 13 11 13
12 12 30 12 30
13 13 11 13 11
14 14 21 14 21
15 15 22 15 22
16 16 24 16 24
17 17 25 17 25
18 18 26 18 26
19 19 23 19 23
20 20 27 20 27
21 21 14 21 14
22 22 15 22 15
23 23 19 23 19
24 24 16 24 16
25 25 17 25 17
26 26 18 26 18
27 27 20 27 20
28 28 5 28 5
29 29 6 29 6
30 30 12 30 12
NEqBas:
1 2 3 4
1 1 16 1 16
2 2 17 2 17
3 3 -18 3 -18
4 4 -19 4 -19
5 5 20 -5 -20
6 6 21 6 21
7 7 22 7 22
8 8 -23 8 -23
9 9 -24 9 -24
10 10 25 -10 -25
11 11 55 11 55
12 12 56 12 56
13 13 -57 13 -57
14 14 -58 14 -58
15 15 59 -15 -59
16 16 1 16 1
17 17 2 17 2
18 18 -3 18 -3
19 19 -4 19 -4
20 20 5 -20 -5
21 21 6 21 6
22 22 7 22 7
23 23 -8 23 -8
24 24 -9 24 -9
25 25 10 -25 -10
26 26 28 26 28
27 27 60 27 60
28 28 26 28 26
29 29 42 29 42
30 30 43 30 43
31 31 -44 31 -44
32 32 -45 32 -45
33 33 46 -33 -46
34 34 48 34 48
35 35 49 35 49
36 36 -50 36 -50
37 37 -51 37 -51
38 38 52 -38 -52
39 39 53 39 53
40 40 47 40 47
41 41 54 41 54
42 42 29 42 29
43 43 30 43 30
44 44 -31 44 -31
45 45 -32 45 -32
46 46 33 -46 -33
47 47 40 47 40
48 48 34 48 34
49 49 35 49 35
50 50 -36 50 -36
51 51 -37 51 -37
52 52 38 -52 -38
53 53 39 53 39
54 54 41 54 41
55 55 11 55 11
56 56 12 56 12
57 57 -13 57 -13
58 58 -14 58 -14
59 59 15 -59 -15
60 60 27 60 27
There are 25 symmetry adapted basis functions of AG symmetry.
1 1 16 16 1
2 2 17 17 2
3 3 -18 -18 3
4 4 -19 -19 4
5 6 21 21 6
6 7 22 22 7
7 8 -23 -23 8
8 9 -24 -24 9
9 11 55 55 11
10 12 56 56 12
11 13 -57 -57 13
12 14 -58 -58 14
13 26 28 28 26
14 27 60 60 27
15 29 42 42 29
16 30 43 43 30
17 31 -44 -44 31
18 32 -45 -45 32
19 34 48 48 34
20 35 49 49 35
21 36 -50 -50 36
22 37 -51 -51 37
23 39 53 53 39
24 40 47 47 40
25 41 54 54 41
There are 5 symmetry adapted basis functions of BG symmetry.
26 5 -20 -20 5
27 10 -25 -25 10
28 15 -59 -59 15
29 33 -46 -46 33
30 38 -52 -52 38
There are 5 symmetry adapted basis functions of AU symmetry.
31 5 20 20 5
32 10 25 25 10
33 15 59 59 15
34 33 46 46 33
35 38 52 52 38
There are 25 symmetry adapted basis functions of BU symmetry.
36 1 -16 -16 1
37 2 -17 -17 2
38 3 18 18 3
39 4 19 19 4
40 6 -21 -21 6
41 7 -22 -22 7
42 8 23 23 8
43 9 24 24 9
44 11 -55 -55 11
45 12 -56 -56 12
46 13 57 57 13
47 14 58 58 14
48 26 -28 -28 26
49 27 -60 -60 27
50 29 -42 -42 29
51 30 -43 -43 30
52 31 44 44 31
53 32 45 45 32
54 34 -48 -48 34
55 35 -49 -49 35
56 36 50 50 36
57 37 51 51 37
58 39 -53 -53 39
59 40 -47 -47 40
60 41 -54 -54 41
Order= 1 4 2 3
Reordered character table:
1 2 3 4 5
1 1 1 1 1 1
2 4 1 -1 1 -1
3 2 1 -1 -1 1
4 3 1 1 -1 -1
60 basis functions, 180 primitive gaussians, 60 cartesian basis functions
35 alpha electrons 34 beta electrons
nuclear repulsion energy 445.8993310947 Hartrees.
IS= 1 IAt= 1 ISR= 1 T=0 IP= 1 IndIP= 1 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 1 IAt= 1 ISR= 1 T=0 IP= 2 IndIP= 2 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 1 IAt= 1 ISR= 1 T=0 IP= 3 IndIP= 3 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 2 IAt= 1 ISR= 2 T=1 IP= 1 IndIP= 4 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 2 IAt= 1 ISR= 2 T=1 IP= 2 IndIP= 5 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 2 IAt= 1 ISR= 2 T=1 IP= 3 IndIP= 6 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 3 IAt= 2 ISR= 1 T=0 IP= 1 IndIP= 7 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 3 IAt= 2 ISR= 1 T=0 IP= 2 IndIP= 8 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 3 IAt= 2 ISR= 1 T=0 IP= 3 IndIP= 9 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 4 IAt= 2 ISR= 2 T=1 IP= 1 IndIP= 10 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 4 IAt= 2 ISR= 2 T=1 IP= 2 IndIP= 11 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 4 IAt= 2 ISR= 2 T=1 IP= 3 IndIP= 12 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 5 IAt= 3 ISR= 1 T=0 IP= 1 IndIP= 13 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 5 IAt= 3 ISR= 1 T=0 IP= 2 IndIP= 14 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 5 IAt= 3 ISR= 1 T=0 IP= 3 IndIP= 15 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 6 IAt= 3 ISR= 2 T=1 IP= 1 IndIP= 16 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 6 IAt= 3 ISR= 2 T=1 IP= 2 IndIP= 17 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 6 IAt= 3 ISR= 2 T=1 IP= 3 IndIP= 18 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 7 IAt= 4 ISR= 1 T=0 IP= 1 IndIP= 19 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 7 IAt= 4 ISR= 1 T=0 IP= 2 IndIP= 20 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 7 IAt= 4 ISR= 1 T=0 IP= 3 IndIP= 21 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 8 IAt= 4 ISR= 2 T=1 IP= 1 IndIP= 22 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 8 IAt= 4 ISR= 2 T=1 IP= 2 IndIP= 23 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 8 IAt= 4 ISR= 2 T=1 IP= 3 IndIP= 24 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 9 IAt= 5 ISR= 1 T=0 IP= 1 IndIP= 25 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 9 IAt= 5 ISR= 1 T=0 IP= 2 IndIP= 26 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 9 IAt= 5 ISR= 1 T=0 IP= 3 IndIP= 27 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 10 IAt= 5 ISR= 2 T=1 IP= 1 IndIP= 28 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 10 IAt= 5 ISR= 2 T=1 IP= 2 IndIP= 29 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 10 IAt= 5 ISR= 2 T=1 IP= 3 IndIP= 30 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 11 IAt= 6 ISR= 1 T=0 IP= 1 IndIP= 31 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 11 IAt= 6 ISR= 1 T=0 IP= 2 IndIP= 32 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 11 IAt= 6 ISR= 1 T=0 IP= 3 IndIP= 33 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 12 IAt= 7 ISR= 1 T=0 IP= 1 IndIP= 34 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 12 IAt= 7 ISR= 1 T=0 IP= 2 IndIP= 35 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 12 IAt= 7 ISR= 1 T=0 IP= 3 IndIP= 36 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 13 IAt= 8 ISR= 1 T=0 IP= 1 IndIP= 37 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 13 IAt= 8 ISR= 1 T=0 IP= 2 IndIP= 38 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 13 IAt= 8 ISR= 1 T=0 IP= 3 IndIP= 39 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 14 IAt= 9 ISR= 1 T=0 IP= 1 IndIP= 40 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 14 IAt= 9 ISR= 1 T=0 IP= 2 IndIP= 41 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 14 IAt= 9 ISR= 1 T=0 IP= 3 IndIP= 42 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 15 IAt= 9 ISR= 2 T=1 IP= 1 IndIP= 43 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 15 IAt= 9 ISR= 2 T=1 IP= 2 IndIP= 44 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 15 IAt= 9 ISR= 2 T=1 IP= 3 IndIP= 45 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 16 IAt= 10 ISR= 1 T=0 IP= 1 IndIP= 46 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 16 IAt= 10 ISR= 1 T=0 IP= 2 IndIP= 47 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 16 IAt= 10 ISR= 1 T=0 IP= 3 IndIP= 48 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 17 IAt= 10 ISR= 2 T=1 IP= 1 IndIP= 49 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 17 IAt= 10 ISR= 2 T=1 IP= 2 IndIP= 50 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 17 IAt= 10 ISR= 2 T=1 IP= 3 IndIP= 51 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 18 IAt= 11 ISR= 1 T=0 IP= 1 IndIP= 52 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 18 IAt= 11 ISR= 1 T=0 IP= 2 IndIP= 53 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 18 IAt= 11 ISR= 1 T=0 IP= 3 IndIP= 54 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 19 IAt= 12 ISR= 1 T=0 IP= 1 IndIP= 55 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 19 IAt= 12 ISR= 1 T=0 IP= 2 IndIP= 56 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 19 IAt= 12 ISR= 1 T=0 IP= 3 IndIP= 57 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 20 IAt= 13 ISR= 1 T=0 IP= 1 IndIP= 58 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 20 IAt= 13 ISR= 1 T=0 IP= 2 IndIP= 59 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 20 IAt= 13 ISR= 1 T=0 IP= 3 IndIP= 60 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 21 IAt= 14 ISR= 1 T=0 IP= 1 IndIP= 61 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 21 IAt= 14 ISR= 1 T=0 IP= 2 IndIP= 62 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 21 IAt= 14 ISR= 1 T=0 IP= 3 IndIP= 63 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 22 IAt= 14 ISR= 2 T=1 IP= 1 IndIP= 64 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 22 IAt= 14 ISR= 2 T=1 IP= 2 IndIP= 65 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 22 IAt= 14 ISR= 2 T=1 IP= 3 IndIP= 66 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 23 IAt= 15 ISR= 1 T=0 IP= 1 IndIP= 67 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 23 IAt= 15 ISR= 1 T=0 IP= 2 IndIP= 68 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 23 IAt= 15 ISR= 1 T=0 IP= 3 IndIP= 69 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 24 IAt= 16 ISR= 1 T=0 IP= 1 IndIP= 70 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 24 IAt= 16 ISR= 1 T=0 IP= 2 IndIP= 71 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 24 IAt= 16 ISR= 1 T=0 IP= 3 IndIP= 72 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 25 IAt= 16 ISR= 2 T=1 IP= 1 IndIP= 73 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 25 IAt= 16 ISR= 2 T=1 IP= 2 IndIP= 74 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 25 IAt= 16 ISR= 2 T=1 IP= 3 IndIP= 75 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 26 IAt= 17 ISR= 1 T=0 IP= 1 IndIP= 76 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 26 IAt= 17 ISR= 1 T=0 IP= 2 IndIP= 77 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 26 IAt= 17 ISR= 1 T=0 IP= 3 IndIP= 78 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 27 IAt= 18 ISR= 1 T=0 IP= 1 IndIP= 79 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 27 IAt= 18 ISR= 1 T=0 IP= 2 IndIP= 80 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 27 IAt= 18 ISR= 1 T=0 IP= 3 IndIP= 81 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 28 IAt= 19 ISR= 1 T=0 IP= 1 IndIP= 82 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 28 IAt= 19 ISR= 1 T=0 IP= 2 IndIP= 83 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 28 IAt= 19 ISR= 1 T=0 IP= 3 IndIP= 84 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 29 IAt= 19 ISR= 2 T=1 IP= 1 IndIP= 85 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 29 IAt= 19 ISR= 2 T=1 IP= 2 IndIP= 86 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 29 IAt= 19 ISR= 2 T=1 IP= 3 IndIP= 87 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 30 IAt= 20 ISR= 1 T=0 IP= 1 IndIP= 88 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 30 IAt= 20 ISR= 1 T=0 IP= 2 IndIP= 89 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 30 IAt= 20 ISR= 1 T=0 IP= 3 IndIP= 90 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Nov 30 14:54:06 2018, MaxMem= 805306368 cpu: 0.4 elap: 0.1
(Enter /ihome/crc/build/gaussian/a03/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
Entering OneElI...
Calculate overlap and kinetic energy integrals
NBasis = 60 MinDer = 0 MaxDer = 0
Requested accuracy = 0.1000D-12
Symmetry will be used
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8.
PrsmSu: NPrtUS= 8 ThrOK=T IAlg=1 NPAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 7.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1.
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
IPart= 7 NShTot= 21 NBatch= 10 AvBLen= 2.1
IPart= 4 NShTot= 26 NBatch= 13 AvBLen= 2.0
IPart= 2 NShTot= 30 NBatch= 15 AvBLen= 2.0
IPart= 1 NShTot= 35 NBatch= 18 AvBLen= 1.9
IPart= 6 NShTot= 23 NBatch= 12 AvBLen= 1.9
IPart= 3 NShTot= 28 NBatch= 14 AvBLen= 2.0
IPart= 5 NShTot= 25 NBatch= 13 AvBLen= 1.9
IPart= 0 NShTot= 38 NBatch= 19 AvBLen= 2.0
PrSmSu: NxtVal= 9.
*** Overlap ***
1 2 3 4 5
1 0.100000D+01
2 0.248362D+00 0.100000D+01
3 0.000000D+00 0.000000D+00 0.100000D+01
4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
6 0.000000D+00 0.356474D-01 -0.555212D-01 0.203648D-01 0.000000D+00
7 0.356474D-01 0.354146D+00 -0.356945D+00 0.130925D+00 0.000000D+00
8 0.555212D-01 0.356945D+00 -0.263845D+00 0.171962D+00 0.000000D+00
9 -0.203648D-01 -0.130925D+00 0.171962D+00 0.141907D+00 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00
11 0.000000D+00 0.159334D-02 -0.242051D-02 0.283361D-02 0.000000D+00
12 0.159334D-02 0.563300D-01 -0.543522D-01 0.636284D-01 0.000000D+00
13 0.242051D-02 0.543522D-01 -0.343642D-01 0.675905D-01 0.000000D+00
14 -0.283361D-02 -0.636284D-01 0.675905D-01 -0.557536D-01 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.233725D-01
16 0.000000D+00 0.298192D-03 -0.152806D-03 0.799573D-03 0.000000D+00
17 0.298192D-03 0.216835D-01 -0.665587D-02 0.348275D-01 0.000000D+00
18 0.152806D-03 0.665587D-02 0.604780D-02 0.114792D-01 0.000000D+00
19 -0.799573D-03 -0.348275D-01 0.114792D-01 -0.518246D-01 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.824158D-02
21 0.000000D+00 0.155148D-02 0.117515D-02 0.344415D-02 0.000000D+00
22 0.155148D-02 0.554696D-01 0.266571D-01 0.781269D-01 0.000000D+00
23 -0.117515D-02 -0.266571D-01 0.888093D-02 -0.413135D-01 0.000000D+00
24 -0.344415D-02 -0.781269D-01 -0.413135D-01 -0.981048D-01 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01
26 0.503522D-02 0.922543D-01 -0.119236D+00 -0.119301D-01 0.000000D+00
27 0.802831D-04 0.592140D-02 -0.754660D-02 0.636917D-02 0.000000D+00
28 0.794271D-04 0.588177D-02 0.465100D-02 0.864138D-02 0.000000D+00
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.000000D+00 0.256747D-03 -0.113796D-03 0.557764D-03 0.000000D+00
31 0.000000D+00 0.113796D-03 0.314736D-04 0.250292D-03 0.000000D+00
32 0.000000D+00 -0.557764D-03 0.250292D-03 -0.114425D-02 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.825385D-04
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.701408D-05 0.000000D+00 0.186031D-04 0.000000D+00
36 0.000000D+00 0.000000D+00 0.220756D-05 0.000000D+00 0.000000D+00
37 0.000000D+00 -0.186031D-04 0.000000D+00 -0.472363D-04 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.220756D-05
39 0.000000D+00 0.231864D-04 0.109580D-04 0.520008D-04 0.000000D+00
40 0.000000D+00 0.819694D-04 -0.701735D-04 0.161827D-03 0.000000D+00
41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
42 0.000000D+00 0.295675D-01 0.110071D-01 -0.480731D-01 0.000000D+00
43 0.295675D-01 0.317716D+00 0.785799D-01 -0.343195D+00 0.000000D+00
44 -0.110071D-01 -0.785799D-01 0.153182D+00 0.108326D+00 0.000000D+00
45 0.480731D-01 0.343195D+00 0.108326D+00 -0.295123D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.177985D+00
47 0.490723D-02 0.905674D-01 0.758840D-01 -0.902554D-01 0.000000D+00
48 0.000000D+00 0.115899D-02 -0.594607D-03 -0.273811D-02 0.000000D+00
49 0.115899D-02 0.468872D-01 -0.150872D-01 -0.694748D-01 0.000000D+00
50 0.594607D-03 0.150872D-01 0.137702D-01 -0.244691D-01 0.000000D+00
51 0.273811D-02 0.694748D-01 -0.244691D-01 -0.935939D-01 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190839D-01
53 0.733595D-03 0.245234D-01 -0.209661D-01 -0.300936D-01 0.000000D+00
54 0.577498D-04 0.481999D-02 -0.451550D-03 -0.813884D-02 0.000000D+00
55 0.000000D+00 0.355361D-01 0.437662D-01 0.395015D-01 0.000000D+00
56 0.355361D-01 0.353510D+00 0.281890D+00 0.254422D+00 0.000000D+00
57 -0.437662D-01 -0.281890D+00 -0.883157D-01 -0.264281D+00 0.000000D+00
58 -0.395015D-01 -0.254422D+00 -0.264281D+00 -0.340314D-01 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00
60 0.511469D-02 0.932965D-01 0.116381D+00 0.331554D-01 0.000000D+00
6 7 8 9 10
6 0.100000D+01
7 0.248362D+00 0.100000D+01
8 0.000000D+00 0.000000D+00 0.100000D+01
9 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
11 0.000000D+00 0.373151D-01 -0.115028D-01 0.607932D-01 0.000000D+00
12 0.373151D-01 0.363558D+00 -0.719676D-01 0.380356D+00 0.000000D+00
13 0.115028D-01 0.719676D-01 0.193522D+00 0.986482D-01 0.000000D+00
14 -0.607932D-01 -0.380356D+00 0.986482D-01 -0.309177D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.212188D+00
16 0.000000D+00 0.155148D-02 0.117515D-02 0.344415D-02 0.000000D+00
17 0.155148D-02 0.554696D-01 0.266571D-01 0.781269D-01 0.000000D+00
18 -0.117515D-02 -0.266571D-01 0.888093D-02 -0.413135D-01 0.000000D+00
19 -0.344415D-02 -0.781269D-01 -0.413135D-01 -0.981048D-01 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01
21 0.000000D+00 0.379395D-03 0.768273D-03 0.664332D-03 0.000000D+00
22 0.379395D-03 0.248323D-01 0.303413D-01 0.262364D-01 0.000000D+00
23 -0.768273D-03 -0.303413D-01 -0.303857D-01 -0.345246D-01 0.000000D+00
24 -0.664332D-03 -0.262364D-01 -0.345246D-01 -0.203131D-01 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.954059D-02
26 0.611774D-01 0.486379D+00 -0.355456D+00 -0.299245D+00 0.000000D+00
27 0.526789D-02 0.952947D-01 -0.739469D-01 0.986247D-01 0.000000D+00
28 0.109519D-04 0.173132D-02 0.237371D-02 0.203723D-02 0.000000D+00
29 0.000000D+00 0.247945D-05 0.108466D-05 0.891836D-05 0.000000D+00
30 0.247945D-05 0.157362D-02 0.377339D-03 0.310257D-02 0.000000D+00
31 -0.108466D-05 -0.377339D-03 0.431168D-03 -0.765022D-03 0.000000D+00
32 -0.891836D-05 -0.310257D-02 -0.765022D-03 -0.576598D-02 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.524211D-03
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.247495D-04 0.165607D-04 0.597353D-04 0.000000D+00
36 0.000000D+00 -0.165607D-04 -0.330678D-05 -0.401293D-04 0.000000D+00
37 0.000000D+00 -0.597353D-04 -0.401293D-04 -0.136930D-03 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.781844D-05
39 0.000000D+00 0.242135D-04 0.255117D-04 0.491560D-04 0.000000D+00
40 0.559277D-05 0.115063D-02 -0.324242D-03 0.210716D-02 0.000000D+00
41 0.000000D+00 0.174863D-05 0.000000D+00 0.442394D-05 0.000000D+00
42 0.000000D+00 0.104784D-02 0.166396D-02 -0.194394D-02 0.000000D+00
43 0.104784D-02 0.442500D-01 0.439031D-01 -0.512901D-01 0.000000D+00
44 -0.166396D-02 -0.439031D-01 -0.296908D-01 0.556056D-01 0.000000D+00
45 0.194394D-02 0.512901D-01 0.556056D-01 -0.470554D-01 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.179063D-01
47 0.648275D-04 0.518029D-02 0.684169D-02 -0.540356D-02 0.000000D+00
48 0.000000D+00 0.118780D-03 0.897748D-04 -0.335412D-03 0.000000D+00
49 0.118780D-03 0.129682D-01 0.572733D-02 -0.213982D-01 0.000000D+00
50 -0.897748D-04 -0.572733D-02 0.206385D-02 0.100423D-01 0.000000D+00
51 0.335412D-03 0.213982D-01 0.100423D-01 -0.327678D-01 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.475173D-02
53 0.747903D-03 0.248392D-01 -0.379959D-02 -0.369122D-01 0.000000D+00
54 0.326131D-05 0.830279D-03 0.428411D-03 -0.150942D-02 0.000000D+00
55 0.000000D+00 0.172121D-02 0.391932D-02 0.760306D-03 0.000000D+00
56 0.172121D-02 0.589034D-01 0.854617D-01 0.165787D-01 0.000000D+00
57 -0.391932D-02 -0.854617D-01 -0.112157D+00 -0.265217D-01 0.000000D+00
58 -0.760306D-03 -0.165787D-01 -0.265217D-01 0.194151D-01 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.245600D-01
60 0.855323D-04 0.616122D-02 0.102420D-01 0.321137D-03 0.000000D+00
11 12 13 14 15
11 0.100000D+01
12 0.248362D+00 0.100000D+01
13 0.000000D+00 0.000000D+00 0.100000D+01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
16 0.000000D+00 0.355361D-01 0.437662D-01 0.395015D-01 0.000000D+00
17 0.355361D-01 0.353510D+00 0.281890D+00 0.254422D+00 0.000000D+00
18 -0.437662D-01 -0.281890D+00 -0.883157D-01 -0.264281D+00 0.000000D+00
19 -0.395015D-01 -0.254422D+00 -0.264281D+00 -0.340314D-01 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00
21 0.000000D+00 0.172121D-02 0.391932D-02 0.760306D-03 0.000000D+00
22 0.172121D-02 0.589034D-01 0.854617D-01 0.165787D-01 0.000000D+00
23 -0.391932D-02 -0.854617D-01 -0.112157D+00 -0.265217D-01 0.000000D+00
24 -0.760306D-03 -0.165787D-01 -0.265217D-01 0.194151D-01 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.245600D-01
26 0.531595D-02 0.959187D-01 -0.331767D-01 -0.119449D+00 0.000000D+00
27 0.610287D-01 0.485781D+00 -0.439215D+00 0.150501D+00 0.000000D+00
28 0.840988D-04 0.609625D-02 0.953924D-02 0.345721D-02 0.000000D+00
29 0.000000D+00 0.125704D-02 0.863692D-03 0.288761D-02 0.000000D+00
30 0.125704D-02 0.491294D-01 0.212383D-01 0.710067D-01 0.000000D+00
31 -0.863692D-03 -0.212383D-01 0.100286D-01 -0.336456D-01 0.000000D+00
32 -0.288761D-02 -0.710067D-01 -0.336456D-01 -0.923963D-01 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.200922D-01
34 0.000000D+00 0.296951D-05 0.449440D-05 0.967947D-05 0.000000D+00
35 0.296951D-05 0.173392D-02 0.144120D-02 0.310388D-02 0.000000D+00
36 -0.449440D-05 -0.144120D-02 -0.653971D-03 -0.265596D-02 0.000000D+00
37 -0.967947D-05 -0.310388D-02 -0.265596D-02 -0.514082D-02 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.579254D-03
39 0.232638D-05 0.677222D-03 0.819016D-03 0.100368D-02 0.000000D+00
40 0.132621D-02 0.364447D-01 -0.704847D-02 0.520617D-01 0.000000D+00
41 0.000000D+00 0.191859D-03 0.106210D-03 0.379885D-03 0.000000D+00
42 0.000000D+00 0.211760D-05 0.387622D-05 -0.668473D-05 0.000000D+00
43 0.211760D-05 0.144572D-02 0.144828D-02 -0.249764D-02 0.000000D+00
44 -0.387622D-05 -0.144828D-02 -0.101000D-02 0.257037D-02 0.000000D+00
45 0.668473D-05 0.249764D-02 0.257037D-02 -0.395228D-02 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.480457D-03
47 0.000000D+00 0.190173D-03 0.252971D-03 -0.298370D-03 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.175681D-03 0.938805D-04 -0.386650D-03 0.000000D+00
50 0.000000D+00 -0.938805D-04 0.554381D-05 0.208765D-03 0.000000D+00
51 0.000000D+00 0.386650D-03 0.208765D-03 -0.803573D-03 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.562329D-04
53 0.284072D-05 0.763893D-03 -0.102725D-04 -0.145076D-02 0.000000D+00
54 0.000000D+00 0.748756D-05 0.454262D-05 -0.174958D-04 0.000000D+00
55 0.000000D+00 0.397900D-03 0.100304D-02 -0.345863D-03 0.000000D+00
56 0.397900D-03 0.255085D-01 0.388570D-01 -0.133985D-01 0.000000D+00
57 -0.100304D-02 -0.388570D-01 -0.539636D-01 0.219942D-01 0.000000D+00
58 0.345863D-03 0.133985D-01 0.219942D-01 0.223802D-02 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.982192D-02
60 0.114654D-04 0.178039D-02 0.303628D-02 -0.104511D-02 0.000000D+00
16 17 18 19 20
16 0.100000D+01
17 0.248362D+00 0.100000D+01
18 0.000000D+00 0.000000D+00 0.100000D+01
19 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
21 0.000000D+00 0.356474D-01 0.555212D-01 -0.203648D-01 0.000000D+00
22 0.356474D-01 0.354146D+00 0.356945D+00 -0.130925D+00 0.000000D+00
23 -0.555212D-01 -0.356945D+00 -0.263845D+00 0.171962D+00 0.000000D+00
24 0.203648D-01 0.130925D+00 0.171962D+00 0.141907D+00 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00
26 0.794271D-04 0.588177D-02 -0.465100D-02 -0.864138D-02 0.000000D+00
27 0.511469D-02 0.932965D-01 -0.116381D+00 -0.331554D-01 0.000000D+00
28 0.503522D-02 0.922543D-01 0.119236D+00 0.119301D-01 0.000000D+00
29 0.000000D+00 0.295675D-01 -0.110071D-01 0.480731D-01 0.000000D+00
30 0.295675D-01 0.317716D+00 -0.785799D-01 0.343195D+00 0.000000D+00
31 0.110071D-01 0.785799D-01 0.153182D+00 0.108326D+00 0.000000D+00
32 -0.480731D-01 -0.343195D+00 0.108326D+00 -0.295123D+00 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.177985D+00
34 0.000000D+00 0.115899D-02 0.594607D-03 0.273811D-02 0.000000D+00
35 0.115899D-02 0.468872D-01 0.150872D-01 0.694748D-01 0.000000D+00
36 -0.594607D-03 -0.150872D-01 0.137702D-01 -0.244691D-01 0.000000D+00
37 -0.273811D-02 -0.694748D-01 -0.244691D-01 -0.935939D-01 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190839D-01
39 0.733595D-03 0.245234D-01 0.209661D-01 0.300936D-01 0.000000D+00
40 0.490723D-02 0.905674D-01 -0.758840D-01 0.902554D-01 0.000000D+00
41 0.577498D-04 0.481999D-02 0.451550D-03 0.813884D-02 0.000000D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.256747D-03 0.113796D-03 -0.557764D-03 0.000000D+00
44 0.000000D+00 -0.113796D-03 0.314736D-04 0.250292D-03 0.000000D+00
45 0.000000D+00 0.557764D-03 0.250292D-03 -0.114425D-02 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.825385D-04
47 0.000000D+00 0.819694D-04 0.701735D-04 -0.161827D-03 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.701408D-05 0.000000D+00 -0.186031D-04 0.000000D+00
50 0.000000D+00 0.000000D+00 0.220756D-05 0.000000D+00 0.000000D+00
51 0.000000D+00 0.186031D-04 0.000000D+00 -0.472363D-04 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.220756D-05
53 0.000000D+00 0.231864D-04 -0.109580D-04 -0.520008D-04 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.159334D-02 0.242051D-02 -0.283361D-02 0.000000D+00
56 0.159334D-02 0.563300D-01 0.543522D-01 -0.636284D-01 0.000000D+00
57 -0.242051D-02 -0.543522D-01 -0.343642D-01 0.675905D-01 0.000000D+00
58 0.283361D-02 0.636284D-01 0.675905D-01 -0.557536D-01 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.233725D-01
60 0.802831D-04 0.592140D-02 0.754660D-02 -0.636917D-02 0.000000D+00
21 22 23 24 25
21 0.100000D+01
22 0.248362D+00 0.100000D+01
23 0.000000D+00 0.000000D+00 0.100000D+01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
26 0.109519D-04 0.173132D-02 -0.237371D-02 -0.203723D-02 0.000000D+00
27 0.855323D-04 0.616122D-02 -0.102420D-01 -0.321137D-03 0.000000D+00
28 0.611774D-01 0.486379D+00 0.355456D+00 0.299245D+00 0.000000D+00
29 0.000000D+00 0.104784D-02 -0.166396D-02 0.194394D-02 0.000000D+00
30 0.104784D-02 0.442500D-01 -0.439031D-01 0.512901D-01 0.000000D+00
31 0.166396D-02 0.439031D-01 -0.296908D-01 0.556056D-01 0.000000D+00
32 -0.194394D-02 -0.512901D-01 0.556056D-01 -0.470554D-01 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.179063D-01
34 0.000000D+00 0.118780D-03 -0.897748D-04 0.335412D-03 0.000000D+00
35 0.118780D-03 0.129682D-01 -0.572733D-02 0.213982D-01 0.000000D+00
36 0.897748D-04 0.572733D-02 0.206385D-02 0.100423D-01 0.000000D+00
37 -0.335412D-03 -0.213982D-01 0.100423D-01 -0.327678D-01 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.475173D-02
39 0.747903D-03 0.248392D-01 0.379959D-02 0.369122D-01 0.000000D+00
40 0.648275D-04 0.518029D-02 -0.684169D-02 0.540356D-02 0.000000D+00
41 0.326131D-05 0.830279D-03 -0.428411D-03 0.150942D-02 0.000000D+00
42 0.000000D+00 0.247945D-05 -0.108466D-05 -0.891836D-05 0.000000D+00
43 0.247945D-05 0.157362D-02 -0.377339D-03 -0.310257D-02 0.000000D+00
44 0.108466D-05 0.377339D-03 0.431168D-03 -0.765022D-03 0.000000D+00
45 0.891836D-05 0.310257D-02 -0.765022D-03 -0.576598D-02 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.524211D-03
47 0.559277D-05 0.115063D-02 0.324242D-03 -0.210716D-02 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.247495D-04 -0.165607D-04 -0.597353D-04 0.000000D+00
50 0.000000D+00 0.165607D-04 -0.330678D-05 -0.401293D-04 0.000000D+00
51 0.000000D+00 0.597353D-04 -0.401293D-04 -0.136930D-03 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.781844D-05
53 0.000000D+00 0.242135D-04 -0.255117D-04 -0.491560D-04 0.000000D+00
54 0.000000D+00 0.174863D-05 0.000000D+00 -0.442394D-05 0.000000D+00
55 0.000000D+00 0.373151D-01 0.115028D-01 -0.607932D-01 0.000000D+00
56 0.373151D-01 0.363558D+00 0.719676D-01 -0.380356D+00 0.000000D+00
57 -0.115028D-01 -0.719676D-01 0.193522D+00 0.986482D-01 0.000000D+00
58 0.607932D-01 0.380356D+00 0.986482D-01 -0.309177D+00 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.212188D+00
60 0.526789D-02 0.952947D-01 0.739469D-01 -0.986247D-01 0.000000D+00
26 27 28 29 30
26 0.100000D+01
27 0.510439D-01 0.100000D+01
28 0.104469D-03 0.710598D-03 0.100000D+01
29 0.000000D+00 0.113217D-02 0.845031D-03 0.100000D+01
30 0.171760D-03 0.327569D-01 0.269366D-01 0.248362D+00 0.100000D+01
31 -0.987044D-04 -0.310297D-01 0.357994D-01 0.000000D+00 0.000000D+00
32 -0.341296D-03 -0.362401D-01 -0.177318D-01 0.000000D+00 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 0.575235D-05 0.861850D-03 0.223823D-05 0.428323D-01
35 0.178235D-05 0.117043D-02 0.272922D-01 0.428323D-01 0.393136D+00
36 -0.167467D-05 -0.140841D-02 0.236672D-01 -0.461398D-01 -0.264909D+00
37 -0.425198D-05 -0.164608D-02 -0.327783D-01 -0.540034D-01 -0.310057D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.134995D-05 0.238111D-03 0.873781D-01 0.558225D-02 0.993521D-01
40 0.246372D-03 0.621407D-01 0.243970D-02 0.607807D-01 0.484783D+00
41 0.000000D+00 0.252906D-03 0.256956D-02 0.578671D-02 0.101962D+00
42 0.845031D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.269366D-01 0.146589D-03 0.171760D-03 0.000000D+00 0.000000D+00
44 -0.357994D-01 -0.191926D-03 0.987044D-04 0.000000D+00 0.000000D+00
45 0.177318D-01 0.238126D-03 0.341296D-03 0.000000D+00 0.165043D-05
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.243970D-02 0.144631D-04 0.246372D-03 0.000000D+00 0.000000D+00
48 0.861850D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.272922D-01 0.349798D-04 0.178235D-05 0.000000D+00 0.000000D+00
50 -0.236672D-01 -0.319712D-04 0.167467D-05 0.000000D+00 0.000000D+00
51 0.327783D-01 0.717935D-04 0.425198D-05 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.873781D-01 0.290650D-03 0.134995D-05 0.000000D+00 0.000000D+00
54 0.256956D-02 0.156602D-05 0.000000D+00 0.000000D+00 0.000000D+00
55 0.840988D-04 0.114654D-04 0.531595D-02 0.000000D+00 0.211760D-05
56 0.609625D-02 0.178039D-02 0.959187D-01 0.211760D-05 0.144572D-02
57 -0.953924D-02 -0.303628D-02 0.331767D-01 -0.387622D-05 -0.144828D-02
58 -0.345721D-02 0.104511D-02 0.119449D+00 0.668473D-05 0.249764D-02
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.710598D-03 0.107388D-03 0.510439D-01 0.000000D+00 0.146589D-03
31 32 33 34 35
31 0.100000D+01
32 0.000000D+00 0.100000D+01
33 0.000000D+00 0.000000D+00 0.100000D+01
34 0.461398D-01 0.540034D-01 0.000000D+00 0.100000D+01
35 0.264909D+00 0.310057D+00 0.000000D+00 0.248362D+00 0.100000D+01
36 -0.240345D-02 -0.278418D+00 0.000000D+00 0.000000D+00 0.000000D+00
37 -0.278418D+00 -0.903959D-01 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 0.235473D+00 0.000000D+00 0.000000D+00
39 0.116775D+00 0.519880D-01 0.000000D+00 0.614106D-01 0.487313D+00
40 -0.454310D+00 0.927388D-01 0.000000D+00 0.608695D-02 0.105754D+00
41 0.325135D-01 0.126631D+00 0.000000D+00 0.613765D-01 0.487176D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 -0.165043D-05 0.000000D+00 0.000000D+00 0.000000D+00
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
45 0.000000D+00 -0.455111D-05 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.387622D-05 -0.668473D-05 0.000000D+00 0.000000D+00 0.000000D+00
56 0.144828D-02 -0.249764D-02 0.000000D+00 0.000000D+00 0.175681D-03
57 -0.101000D-02 0.257037D-02 0.000000D+00 0.000000D+00 -0.938805D-04
58 0.257037D-02 -0.395228D-02 0.000000D+00 0.000000D+00 0.386650D-03
59 0.000000D+00 0.000000D+00 0.480457D-03 0.000000D+00 0.000000D+00
60 0.191926D-03 -0.238126D-03 0.000000D+00 0.000000D+00 0.349798D-04
36 37 38 39 40
36 0.100000D+01
37 0.000000D+00 0.100000D+01
38 0.000000D+00 0.000000D+00 0.100000D+01
39 0.460836D+00 -0.636438D-01 0.000000D+00 0.100000D+01
40 -0.124821D+00 -0.512967D-01 0.000000D+00 0.145542D-01 0.100000D+01
41 -0.145751D+00 0.441702D+00 0.000000D+00 0.149278D+00 0.547832D-01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.284072D-05 0.000000D+00
56 0.938805D-04 -0.386650D-03 0.000000D+00 0.763893D-03 0.190173D-03
57 0.554381D-05 0.208765D-03 0.000000D+00 0.102725D-04 -0.252971D-03
58 0.208765D-03 -0.803573D-03 0.000000D+00 0.145076D-02 0.298370D-03
59 0.000000D+00 0.000000D+00 0.562329D-04 0.000000D+00 0.000000D+00
60 0.319712D-04 -0.717935D-04 0.000000D+00 0.290650D-03 0.144631D-04
41 42 43 44 45
41 0.100000D+01
42 0.000000D+00 0.100000D+01
43 0.000000D+00 0.248362D+00 0.100000D+01
44 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.607807D-01 0.484783D+00 0.454310D+00 -0.927388D-01
48 0.000000D+00 0.223823D-05 0.428323D-01 -0.461398D-01 -0.540034D-01
49 0.000000D+00 0.428323D-01 0.393136D+00 -0.264909D+00 -0.310057D+00
50 0.000000D+00 0.461398D-01 0.264909D+00 -0.240345D-02 -0.278418D+00
51 0.000000D+00 0.540034D-01 0.310057D+00 -0.278418D+00 -0.903959D-01
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.558225D-02 0.993521D-01 -0.116775D+00 -0.519880D-01
54 0.000000D+00 0.578671D-02 0.101962D+00 -0.325135D-01 -0.126631D+00
55 0.000000D+00 0.000000D+00 0.125704D-02 0.863692D-03 0.288761D-02
56 0.748756D-05 0.125704D-02 0.491294D-01 0.212383D-01 0.710067D-01
57 -0.454262D-05 -0.863692D-03 -0.212383D-01 0.100286D-01 -0.336456D-01
58 0.174958D-04 -0.288761D-02 -0.710067D-01 -0.336456D-01 -0.923963D-01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.156602D-05 0.113217D-02 0.327569D-01 0.310297D-01 0.362401D-01
46 47 48 49 50
46 0.100000D+01
47 0.000000D+00 0.100000D+01
48 0.000000D+00 0.608695D-02 0.100000D+01
49 0.000000D+00 0.105754D+00 0.248362D+00 0.100000D+01
50 0.000000D+00 0.124821D+00 0.000000D+00 0.000000D+00 0.100000D+01
51 0.000000D+00 0.512967D-01 0.000000D+00 0.000000D+00 0.000000D+00
52 0.235473D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.145542D-01 0.614106D-01 0.487313D+00 -0.460836D+00
54 0.000000D+00 0.547832D-01 0.613765D-01 0.487176D+00 0.145751D+00
55 0.000000D+00 0.132621D-02 0.000000D+00 0.296951D-05 0.449440D-05
56 0.000000D+00 0.364447D-01 0.296951D-05 0.173392D-02 0.144120D-02
57 0.000000D+00 0.704847D-02 -0.449440D-05 -0.144120D-02 -0.653971D-03
58 0.000000D+00 -0.520617D-01 -0.967947D-05 -0.310388D-02 -0.265596D-02
59 0.200922D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.000000D+00 0.621407D-01 0.575235D-05 0.117043D-02 0.140841D-02
51 52 53 54 55
51 0.100000D+01
52 0.000000D+00 0.100000D+01
53 0.636438D-01 0.000000D+00 0.100000D+01
54 -0.441702D+00 0.000000D+00 0.149278D+00 0.100000D+01
55 0.967947D-05 0.000000D+00 0.232638D-05 0.000000D+00 0.100000D+01
56 0.310388D-02 0.000000D+00 0.677222D-03 0.191859D-03 0.248362D+00
57 -0.265596D-02 0.000000D+00 -0.819016D-03 -0.106210D-03 0.000000D+00
58 -0.514082D-02 0.000000D+00 -0.100368D-02 -0.379885D-03 0.000000D+00
59 0.000000D+00 0.579254D-03 0.000000D+00 0.000000D+00 0.000000D+00
60 0.164608D-02 0.000000D+00 0.238111D-03 0.252906D-03 0.610287D-01
56 57 58 59 60
56 0.100000D+01
57 0.000000D+00 0.100000D+01
58 0.000000D+00 0.000000D+00 0.100000D+01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
60 0.485781D+00 0.439215D+00 -0.150501D+00 0.000000D+00 0.100000D+01
*** Kinetic Energy ***
1 2 3 4 5
1 0.158911D+02
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24 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
26 -0.263627D-04 -0.137915D-02 0.157067D-02 0.134802D-02 0.000000D+00
27 -0.148857D-03 -0.367313D-02 0.479659D-02 0.150397D-03 0.000000D+00
28 -0.107809D-01 0.104392D+00 0.196227D+00 0.165196D+00 0.000000D+00
29 0.000000D+00 -0.155035D-02 0.176938D-02 -0.206709D-02 0.000000D+00
30 -0.155035D-02 -0.156657D-01 0.816630D-02 -0.954033D-02 0.000000D+00
31 -0.176938D-02 -0.816630D-02 -0.278809D-02 -0.139652D-02 0.000000D+00
32 0.206709D-02 0.954033D-02 -0.139652D-02 -0.235199D-02 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.398348D-02
34 0.000000D+00 -0.284617D-03 0.177303D-03 -0.662432D-03 0.000000D+00
35 -0.284617D-03 -0.781166D-02 0.253213D-02 -0.946041D-02 0.000000D+00
36 -0.177303D-03 -0.253213D-02 -0.148233D-02 -0.293191D-02 0.000000D+00
37 0.662432D-03 0.946041D-02 -0.293191D-02 0.868698D-02 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.226707D-02
39 -0.775247D-03 -0.943476D-02 -0.921746D-03 -0.895456D-02 0.000000D+00
40 -0.118655D-03 -0.322760D-02 0.338671D-02 -0.267482D-02 0.000000D+00
41 -0.913060D-05 -0.761844D-03 0.332057D-03 -0.116994D-02 0.000000D+00
42 0.000000D+00 -0.997533D-05 0.390862D-05 0.321376D-04 0.000000D+00
43 -0.997533D-05 -0.160263D-02 0.318912D-03 0.262217D-02 0.000000D+00
44 -0.390862D-05 -0.318912D-03 -0.391685D-03 0.530012D-03 0.000000D+00
45 -0.321376D-04 -0.262217D-02 0.530012D-03 0.390174D-02 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.456146D-03
47 -0.146807D-04 -0.993408D-03 -0.234875D-03 0.152639D-02 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 -0.465912D-04 0.277090D-04 0.999478D-04 0.000000D+00
50 0.000000D+00 -0.277090D-04 0.324669D-05 0.590719D-04 0.000000D+00
51 0.000000D+00 -0.999478D-04 0.590719D-04 0.199946D-03 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.131301D-04
53 0.000000D+00 -0.374099D-04 0.349780D-04 0.673959D-04 0.000000D+00
54 0.000000D+00 -0.356246D-05 0.138734D-05 0.819708D-05 0.000000D+00
55 -0.316269D-04 -0.842909D-02 -0.218135D-02 0.115287D-01 0.000000D+00
56 -0.842909D-02 0.446381D-01 0.273521D-01 -0.144558D+00 0.000000D+00
57 0.218135D-02 -0.273521D-01 0.599440D-01 0.690792D-01 0.000000D+00
58 -0.115287D-01 0.144558D+00 0.690792D-01 -0.292075D+00 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.730146D-01
60 -0.230172D-02 -0.149805D-01 -0.609256D-03 0.812579D-03 0.000000D+00
26 27 28 29 30
26 0.760032D+00
27 -0.107570D-01 0.760032D+00
28 -0.111237D-03 -0.562595D-03 0.760032D+00
29 0.000000D+00 -0.102200D-02 -0.842549D-03 0.158911D+02
30 -0.204318D-03 -0.109972D-01 -0.988521D-02 -0.858900D-01 0.472250D+00
31 0.101713D-03 0.605663D-02 -0.818984D-02 0.000000D+00 0.000000D+00
32 0.351700D-03 0.707364D-02 0.405652D-02 0.000000D+00 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 -0.150471D-04 -0.853829D-03 -0.784892D-04 -0.834194D-02
35 -0.362471D-05 -0.100721D-02 -0.995882D-02 -0.834194D-02 0.569588D-01
36 0.309702D-05 0.101652D-02 -0.536130D-02 0.662694D-02 -0.109970D+00
37 0.786331D-05 0.118805D-02 0.742522D-02 0.775637D-02 -0.128713D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 -0.237719D-05 -0.224727D-03 -0.113852D-01 -0.235726D-02 -0.148896D-01
40 -0.231318D-03 -0.112525D-01 -0.153827D-02 -0.108685D-01 0.103497D+00
41 0.000000D+00 -0.236504D-03 -0.160309D-02 -0.239228D-02 -0.148136D-01
42 -0.842549D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 -0.988521D-02 -0.178503D-03 -0.204318D-03 0.000000D+00 -0.155816D-05
44 0.818984D-02 0.202897D-03 -0.101713D-03 0.000000D+00 0.000000D+00
45 -0.405652D-02 -0.251739D-03 -0.351700D-03 0.000000D+00 -0.410241D-05
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 -0.153827D-02 -0.198543D-04 -0.231318D-03 0.000000D+00 0.000000D+00
48 -0.853829D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 -0.995882D-02 -0.516733D-04 -0.362471D-05 0.000000D+00 0.000000D+00
50 0.536130D-02 0.417395D-04 -0.309702D-05 0.000000D+00 0.000000D+00
51 -0.742522D-02 -0.937288D-04 -0.786331D-05 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 -0.113852D-01 -0.266036D-03 -0.237719D-05 0.000000D+00 0.000000D+00
54 -0.160309D-02 -0.271909D-05 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.146823D-03 -0.274283D-04 -0.231036D-02 0.000000D+00 -0.865973D-05
56 -0.364441D-02 -0.141018D-02 -0.149687D-01 -0.865973D-05 -0.149681D-02
57 0.448308D-02 0.199614D-02 -0.234151D-03 0.142249D-04 0.124720D-02
58 0.162476D-02 -0.687087D-03 -0.843036D-03 -0.245316D-04 -0.215085D-02
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.562595D-03 -0.113902D-03 -0.107570D-01 0.000000D+00 -0.178503D-03
31 32 33 34 35
31 0.147773D+01
32 0.000000D+00 0.147773D+01
33 0.000000D+00 0.000000D+00 0.147773D+01
34 -0.662694D-02 -0.775637D-02 0.000000D+00 0.158911D+02
35 0.109970D+00 0.128713D+00 0.000000D+00 -0.858900D-01 0.472250D+00
36 -0.922245D-01 -0.213390D+00 0.000000D+00 0.000000D+00 0.000000D+00
37 -0.213390D+00 -0.159665D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 0.900932D-01 0.000000D+00 0.000000D+00
39 -0.781178D-04 -0.347778D-04 0.000000D+00 -0.107283D-01 0.104917D+00
40 -0.249658D+00 0.509631D-01 0.000000D+00 -0.244243D-02 -0.146794D-01
41 0.132266D-03 0.515141D-03 0.000000D+00 -0.107361D-01 0.104840D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.410241D-05 0.000000D+00 0.000000D+00 0.000000D+00
44 0.000000D+00 -0.225765D-05 0.000000D+00 0.000000D+00 0.000000D+00
45 -0.225765D-05 0.102825D-04 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.150565D-05 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.142249D-04 0.245316D-04 0.000000D+00 0.000000D+00 0.000000D+00
56 -0.124720D-02 0.215085D-02 0.000000D+00 0.000000D+00 -0.257535D-03
57 0.629582D-03 -0.181956D-02 0.000000D+00 0.000000D+00 0.119222D-03
58 -0.181956D-02 0.271241D-02 0.000000D+00 0.000000D+00 -0.491021D-03
59 0.000000D+00 0.000000D+00 -0.425507D-03 0.000000D+00 0.000000D+00
60 -0.202897D-03 0.251739D-03 0.000000D+00 0.000000D+00 -0.516733D-04
36 37 38 39 40
36 0.147773D+01
37 0.000000D+00 0.147773D+01
38 0.000000D+00 0.000000D+00 0.147773D+01
39 0.255078D+00 -0.352275D-01 0.000000D+00 0.760032D+00
40 -0.134605D-02 -0.553175D-03 0.000000D+00 -0.575572D-02 0.760032D+00
41 -0.806433D-01 0.244392D+00 0.000000D+00 -0.773196D-02 -0.109601D-01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.150565D-05
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 -0.808014D-05 -0.100512D-05
56 -0.119222D-03 0.491021D-03 0.000000D+00 -0.711603D-03 -0.222792D-03
57 -0.169315D-04 -0.227360D-03 0.000000D+00 -0.809629D-05 0.256369D-03
58 -0.227360D-03 0.864256D-03 0.000000D+00 -0.114342D-02 -0.302377D-03
59 0.000000D+00 0.000000D+00 -0.721356D-04 0.000000D+00 0.000000D+00
60 -0.417395D-04 0.937288D-04 0.000000D+00 -0.266036D-03 -0.198543D-04
41 42 43 44 45
41 0.760032D+00
42 0.000000D+00 0.158911D+02
43 0.000000D+00 -0.858900D-01 0.472250D+00
44 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 -0.108685D-01 0.103497D+00 0.249658D+00 -0.509631D-01
48 0.000000D+00 -0.784892D-04 -0.834194D-02 0.662694D-02 0.775637D-02
49 0.000000D+00 -0.834194D-02 0.569588D-01 -0.109970D+00 -0.128713D+00
50 0.000000D+00 -0.662694D-02 0.109970D+00 -0.922245D-01 -0.213390D+00
51 0.000000D+00 -0.775637D-02 0.128713D+00 -0.213390D+00 -0.159665D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 -0.235726D-02 -0.148896D-01 0.781178D-04 0.347778D-04
54 0.000000D+00 -0.239228D-02 -0.148136D-01 -0.132266D-03 -0.515141D-03
55 0.000000D+00 0.000000D+00 -0.176406D-02 -0.854209D-03 -0.285590D-02
56 -0.132036D-04 -0.176406D-02 -0.163252D-01 -0.346503D-02 -0.115847D-01
57 0.719433D-05 0.854209D-03 0.346503D-02 -0.399370D-02 0.627394D-04
58 -0.277088D-04 0.285590D-02 0.115847D-01 0.627394D-04 -0.380271D-02
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.271909D-05 -0.102200D-02 -0.109972D-01 -0.605663D-02 -0.707364D-02
46 47 48 49 50
46 0.147773D+01
47 0.000000D+00 0.760032D+00
48 0.000000D+00 -0.244243D-02 0.158911D+02
49 0.000000D+00 -0.146794D-01 -0.858900D-01 0.472250D+00
50 0.000000D+00 0.134605D-02 0.000000D+00 0.000000D+00 0.147773D+01
51 0.000000D+00 0.553175D-03 0.000000D+00 0.000000D+00 0.000000D+00
52 0.900932D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 -0.575572D-02 -0.107283D-01 0.104917D+00 -0.255078D+00
54 0.000000D+00 -0.109601D-01 -0.107361D-01 0.104840D+00 0.806433D-01
55 0.000000D+00 -0.112977D-02 0.000000D+00 -0.117221D-04 -0.158552D-04
56 0.000000D+00 -0.116084D-01 -0.117221D-04 -0.173240D-02 -0.119171D-02
57 0.000000D+00 -0.124591D-02 0.158552D-04 0.119171D-02 0.339258D-03
58 0.000000D+00 0.920257D-02 0.341468D-04 0.256654D-02 0.179413D-02
59 -0.401247D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.000000D+00 -0.112525D-01 -0.150471D-04 -0.100721D-02 -0.101652D-02
51 52 53 54 55
51 0.147773D+01
52 0.000000D+00 0.147773D+01
53 0.352275D-01 0.000000D+00 0.760032D+00
54 -0.244392D+00 0.000000D+00 -0.773196D-02 0.760032D+00
55 -0.341468D-04 0.000000D+00 -0.676765D-05 -0.101874D-05 0.158911D+02
56 -0.256654D-02 0.000000D+00 -0.644598D-03 -0.224468D-03 -0.858900D-01
57 0.179413D-02 0.000000D+00 0.661029D-03 0.107480D-03 0.000000D+00
58 0.337016D-02 0.000000D+00 0.810069D-03 0.384426D-03 0.000000D+00
59 0.000000D+00 -0.493796D-03 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.118805D-02 0.000000D+00 -0.224727D-03 -0.236504D-03 -0.108141D-01
56 57 58 59 60
56 0.472250D+00
57 0.000000D+00 0.147773D+01
58 0.000000D+00 0.000000D+00 0.147773D+01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
60 0.104056D+00 0.242052D+00 -0.829415D-01 0.000000D+00 0.760032D+00
Entering OneElI...
Calculate potential energy integrals
NBasis = 60 MinDer = 0 MaxDer = 0
Requested accuracy = 0.1000D-12
Symmetry will be used
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8.
PrsmSu: NPrtUS= 8 ThrOK=T IAlg=1 NPAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 7.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 10.
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
IPart= 5 NShTot= 420 NBatch= 21 AvBLen= 20.0
IPart= 4 NShTot= 480 NBatch= 24 AvBLen= 20.0
IPart= 6 NShTot= 400 NBatch= 20 AvBLen= 20.0
IPart= 3 NShTot= 560 NBatch= 28 AvBLen= 20.0
IPart= 1 NShTot= 700 NBatch= 35 AvBLen= 20.0
IPart= 2 NShTot= 580 NBatch= 29 AvBLen= 20.0
IPart= 0 NShTot= 760 NBatch= 38 AvBLen= 20.0
IPart= 7 NShTot= 380 NBatch= 19 AvBLen= 20.0
PrSmSu: NxtVal= 81.
***** Potential Energy *****
1 2 3 4 5
1 0.481640D+02
2 0.779629D+01 0.196676D+02
3 -0.140200D-01 -0.162277D+00 0.198059D+02
4 0.471856D-01 0.541674D+00 -0.201550D-01 0.199906D+02
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02
6 0.121037D-04 0.110712D+01 -0.172441D+01 0.635086D+00 0.000000D+00
7 0.113144D+01 0.681854D+01 -0.684598D+01 0.270899D+01 0.000000D+00
8 0.176366D+01 0.709793D+01 -0.533918D+01 0.351268D+01 0.000000D+00
9 -0.645440D+00 -0.238217D+01 0.309413D+01 0.257498D+01 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01
11 0.000000D+00 0.480763D-01 -0.737248D-01 0.864170D-01 0.000000D+00
12 0.492758D-01 0.107621D+01 -0.104542D+01 0.121710D+01 0.000000D+00
13 0.756492D-01 0.104560D+01 -0.677855D+00 0.129733D+01 0.000000D+00
14 -0.885226D-01 -0.122831D+01 0.130933D+01 -0.108327D+01 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.400878D+00
16 0.000000D+00 0.906582D-02 -0.469286D-02 0.245612D-01 0.000000D+00
17 0.906582D-02 0.408892D+00 -0.126001D+00 0.659039D+00 0.000000D+00
18 0.469286D-02 0.126001D+00 0.117466D+00 0.218469D+00 0.000000D+00
19 -0.245612D-01 -0.659039D+00 0.218469D+00 -0.982558D+00 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.140909D+00
21 0.000000D+00 0.469378D-01 0.358494D-01 0.105288D+00 0.000000D+00
22 0.479473D-01 0.105816D+01 0.512786D+00 0.149562D+01 0.000000D+00
23 -0.367261D-01 -0.511730D+00 0.156875D+00 -0.793536D+00 0.000000D+00
24 -0.107534D+00 -0.150337D+01 -0.800086D+00 -0.189795D+01 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.393505D+00
26 0.158720D+00 0.162462D+01 -0.205470D+01 -0.123208D+00 0.000000D+00
27 0.245396D-02 0.110068D+00 -0.138670D+00 0.119276D+00 0.000000D+00
28 0.242611D-02 0.109131D+00 0.843140D-01 0.160840D+00 0.000000D+00
29 0.000000D+00 0.215133D-05 -0.179533D-05 0.881093D-05 0.000000D+00
30 0.233225D-05 0.490459D-02 -0.217654D-02 0.107006D-01 0.000000D+00
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56 -0.119156D+00 -0.347354D-01 -0.163123D+01 -0.653069D-04 -0.287492D-01
57 0.185219D+00 0.589680D-01 -0.416708D+00 0.118971D-03 0.290450D-01
58 0.670727D-01 -0.203452D-01 -0.200961D+01 -0.205175D-03 -0.487970D-01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.136686D-01 -0.210383D-02 -0.745080D+00 -0.555354D-05 -0.282170D-02
31 32 33 34 35
31 -0.158095D+02
32 -0.121219D+00 -0.162553D+02
33 0.000000D+00 0.000000D+00 -0.153826D+02
34 -0.128429D+01 -0.150070D+01 0.000000D+00 -0.279947D+02
35 -0.437176D+01 -0.475725D+01 0.000000D+00 -0.681964D+01 -0.149043D+02
36 0.283839D+00 0.415758D+01 0.000000D+00 0.395120D-01 0.453391D+00
37 0.460847D+01 0.156277D+01 0.000000D+00 0.101801D+00 0.117960D+01
38 0.000000D+00 0.000000D+00 -0.342767D+01 0.000000D+00 0.000000D+00
39 -0.177818D+01 -0.784311D+00 0.000000D+00 -0.169311D+01 -0.669903D+01
40 0.621681D+01 -0.103346D+01 0.000000D+00 -0.169320D+00 -0.159724D+01
41 -0.549605D+00 -0.174867D+01 0.000000D+00 -0.168575D+01 -0.633590D+01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 -0.736590D-05 0.350145D-04 0.000000D+00 0.000000D+00 0.000000D+00
44 0.000000D+00 -0.209005D-04 0.000000D+00 0.000000D+00 0.000000D+00
45 -0.209005D-04 0.954312D-04 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 -0.345743D-05 0.000000D+00 0.000000D+00
47 -0.547257D-05 0.142465D-04 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.151405D-05 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.470907D-05 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.124394D-03 0.214749D-03 0.000000D+00 0.000000D+00 -0.133289D-05
56 -0.280676D-01 0.498474D-01 0.000000D+00 -0.120201D-05 -0.322694D-02
57 0.198920D-01 -0.514921D-01 0.000000D+00 0.119829D-05 0.183748D-02
58 -0.487891D-01 0.780658D-01 0.000000D+00 -0.492344D-05 -0.687641D-02
59 0.000000D+00 0.000000D+00 -0.827682D-02 0.000000D+00 0.000000D+00
60 -0.357547D-02 0.464960D-02 0.000000D+00 0.000000D+00 -0.590230D-03
36 37 38 39 40
36 -0.139096D+02
37 -0.205189D+00 -0.141264D+02
38 0.000000D+00 0.000000D+00 -0.135294D+02
39 -0.579974D+01 0.123913D+01 0.000000D+00 -0.118264D+02
40 0.181039D+01 0.901897D+00 0.000000D+00 -0.227888D+00 -0.125702D+02
41 0.189282D+01 -0.501596D+01 0.000000D+00 -0.188487D+01 -0.701508D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 -0.166832D-05 -0.559929D-05
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.547257D-05
45 0.000000D+00 0.151405D-05 0.000000D+00 -0.470907D-05 -0.142465D-04
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 -0.279360D-05 -0.135275D-05
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.279360D-05
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.132381D-05 0.546481D-05 0.000000D+00 -0.899800D-04 -0.899051D-05
56 -0.157599D-02 0.718808D-02 0.000000D+00 -0.131786D-01 -0.381563D-02
57 -0.936307D-04 -0.411912D-02 0.000000D+00 0.736175D-03 0.505706D-02
58 -0.337887D-02 0.144813D-01 0.000000D+00 -0.243151D-01 -0.591961D-02
59 0.000000D+00 0.000000D+00 -0.914227D-03 0.000000D+00 0.000000D+00
60 -0.499790D-03 0.123281D-02 0.000000D+00 -0.434274D-02 -0.284959D-03
41 42 43 44 45
41 -0.105976D+02
42 0.000000D+00 -0.299515D+02
43 0.000000D+00 -0.730563D+01 -0.168665D+02
44 0.000000D+00 0.568955D-01 0.659509D+00 -0.158095D+02
45 0.000000D+00 -0.580356D-01 -0.695070D+00 -0.121219D+00 -0.162553D+02
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 -0.178997D+01 -0.729421D+01 -0.621681D+01 0.103346D+01
48 0.000000D+00 -0.119053D-03 -0.119200D+01 0.128429D+01 0.150070D+01
49 0.000000D+00 -0.126703D+01 -0.638080D+01 0.437176D+01 0.475725D+01
50 0.000000D+00 -0.136144D+01 -0.428247D+01 0.283839D+00 0.415758D+01
51 0.000000D+00 -0.159832D+01 -0.532677D+01 0.460847D+01 0.156277D+01
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 -0.165700D+00 -0.156263D+01 0.177818D+01 0.784311D+00
54 0.000000D+00 -0.170994D+00 -0.149872D+01 0.549605D+00 0.174867D+01
55 0.000000D+00 0.000000D+00 -0.393326D-01 -0.268527D-01 -0.901428D-01
56 -0.136886D-03 -0.376144D-01 -0.873395D+00 -0.322146D+00 -0.128237D+01
57 0.885122D-04 0.258319D-01 0.432389D+00 -0.166077D+00 0.683605D+00
58 -0.310128D-03 0.861148D-01 0.123210D+01 0.504149D+00 0.162635D+01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.259877D-04 -0.336535D-01 -0.515363D+00 -0.443109D+00 -0.585820D+00
46 47 48 49 50
46 -0.153826D+02
47 0.000000D+00 -0.125702D+02
48 0.000000D+00 -0.169320D+00 -0.279947D+02
49 0.000000D+00 -0.159724D+01 -0.681964D+01 -0.149043D+02
50 0.000000D+00 -0.181039D+01 -0.395120D-01 -0.453391D+00 -0.139096D+02
51 0.000000D+00 -0.901897D+00 -0.101801D+00 -0.117960D+01 -0.205189D+00
52 -0.342767D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 -0.227888D+00 -0.169311D+01 -0.669903D+01 0.579974D+01
54 0.000000D+00 -0.701508D+00 -0.168575D+01 -0.633590D+01 -0.189282D+01
55 0.000000D+00 -0.412076D-01 0.000000D+00 -0.950634D-04 -0.143052D-03
56 0.000000D+00 -0.579483D+00 -0.861421D-04 -0.322262D-01 -0.260094D-01
57 0.000000D+00 -0.616083D-01 0.129677D-03 0.273340D-01 0.130176D-01
58 0.000000D+00 0.802823D+00 0.279285D-03 0.565502D-01 0.472628D-01
59 -0.320019D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.000000D+00 -0.829766D+00 -0.164095D-03 -0.200092D-01 -0.229324D-01
51 52 53 54 55
51 -0.141264D+02
52 0.000000D+00 -0.135294D+02
53 -0.123913D+01 0.000000D+00 -0.118264D+02
54 0.501596D+01 0.000000D+00 -0.188487D+01 -0.105976D+02
55 -0.308691D-03 0.000000D+00 -0.740178D-04 -0.903379D-05 -0.314102D+02
56 -0.579440D-01 0.000000D+00 -0.127885D-01 -0.341579D-02 -0.766791D+01
57 0.507755D-01 0.000000D+00 0.153522D-01 0.204003D-02 0.105005D+00
58 0.940178D-01 0.000000D+00 0.184192D-01 0.663300D-02 -0.202337D-01
59 0.000000D+00 -0.934386D-02 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.285564D-01 0.000000D+00 -0.423604D-02 -0.388872D-02 -0.188217D+01
56 57 58 59 60
56 -0.183262D+02
57 0.122530D+01 -0.173711D+02
58 -0.233511D+00 -0.701377D-01 -0.176597D+02
59 0.000000D+00 0.000000D+00 0.000000D+00 -0.167951D+02
60 -0.780010D+01 -0.626186D+01 0.223570D+01 0.000000D+00 -0.133017D+02
SVDSVc IOpt= 1 NormSV=T IR=1
SVDSVc V= 2.49D+00 2.27D+00 2.04D+00 1.91D+00 1.89D+00 1.69D+00 1.49D+00 1.34D+00 1.19D+00 1.17D+00
SVDSVc V= 9.88D-01 9.79D-01 9.65D-01 9.40D-01 9.26D-01 4.04D-01 3.53D-01 3.42D-01 3.21D-01 3.14D-01
SVDSVc V= 2.98D-01 2.83D-01 2.24D-01 2.16D-01 1.93D-01
SVDSVc IOpt= 1 NormSV=T IR=2
SVDSVc V= 1.34D+00 1.18D+00 1.09D+00 7.59D-01 5.98D-01
SVDSVc IOpt= 1 NormSV=T IR=3
SVDSVc V= 1.52D+00 1.22D+00 8.41D-01 7.73D-01 6.76D-01
SVDSVc IOpt= 1 NormSV=T IR=4
SVDSVc V= 2.32D+00 2.19D+00 2.05D+00 1.81D+00 1.65D+00 1.52D+00 1.45D+00 1.42D+00 1.35D+00 1.25D+00
SVDSVc V= 9.98D-01 9.68D-01 9.38D-01 9.26D-01 9.23D-01 4.28D-01 4.05D-01 3.60D-01 3.21D-01 2.99D-01
SVDSVc V= 2.91D-01 2.62D-01 2.49D-01 1.95D-01 1.81D-01
TstOVc: Largest diagonal error= 3.44D-15 IB=4 I= 53.
TstOVc: Largest same sym error= 1.42D-15 IB=4 I= 57 J= 56.
TstOVc: Largest diff sym error= 3.58D-16 IB=4 JB=1 I= 60 J= 24.
Orthogonalized basis functions:
1 2 3 4 5
1 0.542703D-01 0.119152D-01 0.221035D-01 0.727068D-01 0.638217D-02
2 0.211628D+00 0.458504D-01 0.608970D-01 0.161465D+00 0.269624D-01
3 -0.209278D-01 0.120511D-02 0.213806D+00 -0.690525D-01 -0.294840D-01
4 0.107047D+00 -0.143464D+00 -0.389470D-01 -0.700541D-01 -0.174217D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.545309D-01 -0.786279D-02 -0.551324D-01 -0.179465D-01 0.410776D-01
7 0.210546D+00 -0.208137D-01 -0.133880D+00 -0.425182D-01 0.105875D+00
8 0.878976D-01 -0.212544D-01 0.539543D-02 0.200546D+00 -0.166830D+00
9 0.730159D-01 -0.918880D-01 0.665933D-01 -0.130797D+00 -0.139740D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.544828D-01 -0.172588D-01 0.400916D-01 -0.633126D-01 0.381483D-02
12 0.210473D+00 -0.482088D-01 0.103009D+00 -0.144853D+00 0.231533D-01
13 0.108981D+00 -0.454256D-01 -0.421833D-01 0.170090D+00 -0.179043D+00
14 -0.356932D-01 0.500562D-01 0.168253D+00 0.995222D-01 -0.706072D-02
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.542703D-01 0.119152D-01 0.221035D-01 0.727068D-01 0.638217D-02
17 0.211628D+00 0.458504D-01 0.608970D-01 0.161465D+00 0.269624D-01
18 0.209278D-01 -0.120511D-02 -0.213806D+00 0.690525D-01 0.294840D-01
19 -0.107047D+00 0.143464D+00 0.389470D-01 0.700541D-01 0.174217D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 0.545309D-01 -0.786279D-02 -0.551324D-01 -0.179465D-01 0.410776D-01
22 0.210546D+00 -0.208137D-01 -0.133880D+00 -0.425182D-01 0.105875D+00
23 -0.878976D-01 0.212544D-01 -0.539543D-02 -0.200546D+00 0.166830D+00
24 -0.730159D-01 0.918880D-01 -0.665933D-01 0.130797D+00 0.139740D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.741289D-01 0.364409D-01 -0.121101D+00 -0.715917D-01 0.200939D+00
27 0.730566D-01 0.508522D-02 0.125955D+00 -0.173433D+00 0.116399D+00
28 0.741289D-01 0.364409D-01 -0.121101D+00 -0.715917D-01 0.200939D+00
29 0.152468D-01 0.717978D-01 0.390114D-01 0.232067D-01 0.120984D-01
30 0.662662D-01 0.234589D+00 0.104437D+00 0.577304D-01 0.227445D-01
31 0.123525D-01 0.519575D-01 -0.153656D+00 0.581693D-01 0.349418D-01
32 -0.386802D-01 0.538100D-01 -0.735748D-01 -0.139612D+00 -0.149999D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.781329D-02 0.710858D-01 -0.372786D-01 -0.360341D-01 -0.534468D-01
35 0.319426D-01 0.233210D+00 -0.924880D-01 -0.845575D-01 -0.125243D+00
36 -0.178696D-03 -0.449688D-01 -0.804336D-01 0.221796D-01 0.579420D-01
37 -0.214817D-01 -0.594250D-01 -0.951562D-03 -0.103903D+00 -0.115228D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.248745D-01 0.130450D+00 -0.114334D+00 -0.386120D-01 -0.262894D-01
40 0.329950D-01 0.126642D+00 0.151111D+00 -0.203219D-01 -0.187016D-01
41 0.100472D-01 0.125340D+00 -0.465111D-01 -0.118584D+00 -0.159782D+00
42 0.152468D-01 0.717978D-01 0.390114D-01 0.232067D-01 0.120984D-01
43 0.662662D-01 0.234589D+00 0.104437D+00 0.577304D-01 0.227445D-01
44 -0.123525D-01 -0.519575D-01 0.153656D+00 -0.581693D-01 -0.349418D-01
45 0.386802D-01 -0.538100D-01 0.735748D-01 0.139612D+00 0.149999D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.329950D-01 0.126642D+00 0.151111D+00 -0.203219D-01 -0.187016D-01
48 0.781329D-02 0.710858D-01 -0.372786D-01 -0.360341D-01 -0.534468D-01
49 0.319426D-01 0.233210D+00 -0.924880D-01 -0.845575D-01 -0.125243D+00
50 0.178696D-03 0.449688D-01 0.804336D-01 -0.221796D-01 -0.579420D-01
51 0.214817D-01 0.594250D-01 0.951562D-03 0.103903D+00 0.115228D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.248745D-01 0.130450D+00 -0.114334D+00 -0.386120D-01 -0.262894D-01
54 0.100472D-01 0.125340D+00 -0.465111D-01 -0.118584D+00 -0.159782D+00
55 0.544828D-01 -0.172588D-01 0.400916D-01 -0.633126D-01 0.381483D-02
56 0.210473D+00 -0.482088D-01 0.103009D+00 -0.144853D+00 0.231533D-01
57 -0.108981D+00 0.454256D-01 0.421833D-01 -0.170090D+00 0.179043D+00
58 0.356932D-01 -0.500562D-01 -0.168253D+00 -0.995222D-01 0.706072D-02
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.730566D-01 0.508522D-02 0.125955D+00 -0.173433D+00 0.116399D+00
6 7 8 9 10
1 0.318133D-01 0.539232D-01 -0.706316D-01 -0.180361D-01 0.276735D-01
2 0.536502D-01 0.737772D-01 -0.745104D-01 -0.240356D-01 0.205274D-01
3 0.122484D+00 -0.190106D-01 0.825214D-01 0.375568D-01 0.322258D+00
4 -0.969028D-02 -0.221333D-01 0.681882D-02 0.286448D+00 -0.962101D-02
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 -0.589276D-01 0.382022D-01 0.185639D-01 -0.286869D-01 -0.405100D-01
7 -0.104178D+00 0.620277D-01 0.133558D-01 -0.116195D-01 -0.129800D-01
8 0.234395D-01 -0.116138D-01 -0.911609D-01 -0.446448D-02 -0.298641D+00
9 0.956031D-02 -0.185567D+00 0.122895D+00 -0.260271D+00 0.181483D-01
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.397135D-01 -0.505218D-01 -0.259719D-01 -0.417133D-02 0.560021D-01
12 0.758247D-01 -0.645730D-01 -0.396722D-01 -0.152967D-02 0.235294D-01
13 -0.362307D-01 0.219319D-01 0.132250D+00 0.505349D-01 0.262656D+00
14 0.154798D+00 0.847730D-01 -0.143982D+00 0.286911D+00 0.365288D-01
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.318133D-01 0.539232D-01 -0.706316D-01 -0.180361D-01 0.276735D-01
17 0.536502D-01 0.737772D-01 -0.745104D-01 -0.240356D-01 0.205274D-01
18 -0.122484D+00 0.190106D-01 -0.825214D-01 -0.375568D-01 -0.322258D+00
19 0.969028D-02 0.221333D-01 -0.681882D-02 -0.286448D+00 0.962101D-02
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 -0.589276D-01 0.382022D-01 0.185639D-01 -0.286869D-01 -0.405100D-01
22 -0.104178D+00 0.620277D-01 0.133558D-01 -0.116195D-01 -0.129800D-01
23 -0.234395D-01 0.116138D-01 0.911609D-01 0.446448D-02 0.298641D+00
24 -0.956031D-02 0.185567D+00 -0.122895D+00 0.260271D+00 -0.181483D-01
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 -0.678034D-01 0.130781D+00 0.284189D-01 0.171511D+00 0.191718D+00
27 0.998869D-01 -0.356858D-01 -0.158136D+00 0.501553D-01 -0.229040D+00
28 -0.678034D-01 0.130781D+00 0.284189D-01 0.171511D+00 0.191718D+00
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21 22 23 24 25
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26 -0.520965D+00 -0.185923D+00 -0.349556D+00 -0.123471D-01 -0.137292D+00
27 0.375902D+00 -0.468411D+00 -0.213415D-02 -0.632562D-01 0.125155D+00
28 0.520965D+00 0.185923D+00 0.349556D+00 0.123471D-01 0.137292D+00
29 0.686337D-01 -0.838848D-02 -0.761852D-01 0.167852D+00 0.484621D-01
30 -0.294458D+00 0.455767D-01 0.354430D+00 -0.930605D+00 -0.248255D+00
31 0.107619D-01 -0.128218D+00 -0.173143D+00 -0.300008D+00 -0.720345D-01
32 0.383654D+00 0.182445D+00 -0.340494D+00 -0.369303D+00 0.286194D-01
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.532464D-01 0.398179D-01 -0.625458D-01 -0.168028D+00 -0.297936D-01
35 -0.245526D+00 -0.179106D+00 0.327593D+00 0.934179D+00 0.167351D+00
36 0.171280D+00 0.959495D-01 0.303861D-02 -0.309300D+00 -0.307448D-01
37 -0.155775D+00 -0.557772D-01 0.617108D-01 -0.345474D+00 -0.768162D-01
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 -0.691316D-01 0.497611D-02 -0.177316D+00 -0.196237D+00 -0.593642D-01
40 0.841966D-01 -0.975189D-01 -0.225556D+00 0.222617D+00 0.430866D-01
41 0.269345D+00 0.138547D+00 -0.170480D+00 -0.213403D+00 -0.259636D-01
42 -0.686337D-01 0.838848D-02 0.761852D-01 -0.167852D+00 -0.484621D-01
43 0.294458D+00 -0.455767D-01 -0.354430D+00 0.930605D+00 0.248255D+00
44 0.107619D-01 -0.128218D+00 -0.173143D+00 -0.300008D+00 -0.720345D-01
45 0.383654D+00 0.182445D+00 -0.340494D+00 -0.369303D+00 0.286194D-01
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 -0.841966D-01 0.975189D-01 0.225556D+00 -0.222617D+00 -0.430866D-01
48 -0.532464D-01 -0.398179D-01 0.625458D-01 0.168028D+00 0.297936D-01
49 0.245526D+00 0.179106D+00 -0.327593D+00 -0.934179D+00 -0.167351D+00
50 0.171280D+00 0.959495D-01 0.303861D-02 -0.309300D+00 -0.307448D-01
51 -0.155775D+00 -0.557772D-01 0.617108D-01 -0.345474D+00 -0.768162D-01
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.691316D-01 -0.497611D-02 0.177316D+00 0.196237D+00 0.593642D-01
54 -0.269345D+00 -0.138547D+00 0.170480D+00 0.213403D+00 0.259636D-01
55 -0.288325D-01 0.146538D+00 0.610025D-02 0.454382D-01 -0.154100D+00
56 0.933568D-01 -0.714209D+00 -0.282557D-01 -0.263605D+00 0.850446D+00
57 0.467901D+00 -0.231823D+00 0.197232D+00 0.669724D-01 -0.319039D+00
58 -0.158361D-01 0.549512D-01 0.581171D+00 -0.819925D-01 0.128614D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.375902D+00 0.468411D+00 0.213415D-02 0.632562D-01 -0.125155D+00
NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
SetAtRh: ITypeU= 23 NETotI= 0 ICharg= 0 NETot= 0.
StAtR1: I= 1 I1= 1 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 2 I1= 2 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 3 I1= 3 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 4 I1= 4 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 5 I1= 5 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 6 I1= 6 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 7 I1= 7 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 8 I1= 8 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 9 I1= 9 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 10 I1= 10 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 11 I1= 11 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 12 I1= 12 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 13 I1= 13 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 14 I1= 14 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 15 I1= 15 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 16 I1= 16 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 17 I1= 17 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 18 I1= 18 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 19 I1= 19 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 20 I1= 20 IA= 1 C= 1.0 OKShel=T
S
1
I= 1 IA= 6 I1= 1 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 2 IA= 6 I1= 2 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 3 IA= 6 I1= 3 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 4 IA= 6 I1= 4 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 5 IA= 6 I1= 5 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 6 IA= 1 I1= 6 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 7 IA= 1 I1= 7 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 8 IA= 1 I1= 8 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 9 IA= 6 I1= 9 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 10 IA= 6 I1= 10 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 11 IA= 1 I1= 11 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 12 IA= 1 I1= 12 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 13 IA= 1 I1= 13 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 14 IA= 6 I1= 14 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 15 IA= 1 I1= 15 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 16 IA= 6 I1= 16 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 17 IA= 1 I1= 17 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 18 IA= 1 I1= 18 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 19 IA= 6 I1= 19 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 20 IA= 1 I1= 20 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20.
IGWInf( 1) = 32 (NGWInf)
IGWInf( 2) = 20 (NAtomA)
IGWInf( 3) = 5 (IRadAn)
IGWInf( 4) = -1 (IRanWt)
IGWInf( 5) = 0 (IRanGd)
IGWInf( 6) = 2 (IRType)
IGWInf( 7) = 0 (NRdTot)
IGWInf( 8) = 0 (NGWTot)
IGWInf( 9) = 447680 (LGWBtD)
IGWInf(10) = 0 (NAtBtD)
IGWInf(11) = 0 (NIRBtD)
IGWInf(12) = 0 (NRRBtD)
IGWInf(13) = 1 (NClRep)
IGWInf(14) = 0 (ICntr3)
IGWInf(15) = 0 (IPFlag)
IGWInf(16) = 0 (IGet)
IGWInf(17) = 0
IGWInf(18) = 59
IGWInf(19) = 59
IGWInf(20) = 59
IGWInf(21) = 59
IGWInf(22) = 59
IGWInf(23) = 20
IGWInf(24) = 20
IGWInf(25) = 0
IGWInf(26) = 0
IGWInf(27) = 0
IGWInf(28) = 0
IGWInf(29) = 0
IGWInf(30) = 0
IGWInf(31) = 0
IGWInf(32) = 0
IAtBtD:
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
Leave Link 302 at Fri Nov 30 14:54:06 2018, MaxMem= 805306368 cpu: 0.9 elap: 0.1
(Enter /ihome/crc/build/gaussian/a03/g16/l303.exe)
DipDrv will not compute anything.
Fermi contact integrals:
1 2 3 4 5
1 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.215555D+00 0.340554D-01 0.134744D-02 0.232388D-03 0.131036D-02
3 0.000000D+00 -0.530818D-01 -0.214442D-02 -0.124949D-03 0.103983D-02
4 0.000000D+00 0.194700D-01 0.251041D-02 0.653809D-03 0.304755D-02
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00
7 0.340554D-01 0.215555D+00 0.356843D-01 0.131036D-02 0.299197D-03
8 0.530818D-01 0.000000D+00 -0.110064D-01 0.103983D-02 0.635621D-03
9 -0.194700D-01 0.000000D+00 0.581696D-01 0.304755D-02 0.549627D-03
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00
12 0.134744D-02 0.356843D-01 0.215555D+00 0.339467D-01 0.146098D-02
13 0.214442D-02 0.110064D-01 0.000000D+00 0.418412D-01 0.348464D-02
14 -0.251041D-02 -0.581696D-01 0.000000D+00 0.377641D-01 0.675984D-03
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
17 0.232388D-03 0.131036D-02 0.339467D-01 0.215555D+00 0.340554D-01
18 0.124949D-03 -0.103983D-02 -0.418412D-01 0.000000D+00 0.530818D-01
19 -0.653809D-03 -0.304755D-02 -0.377641D-01 0.000000D+00 -0.194700D-01
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01
22 0.131036D-02 0.299197D-03 0.146098D-02 0.340554D-01 0.215555D+00
23 -0.103983D-02 -0.635621D-03 -0.348464D-02 -0.530818D-01 0.000000D+00
24 -0.304755D-02 -0.549627D-03 -0.675984D-03 0.194700D-01 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.470057D-02 0.586548D-01 0.497076D-02 0.638353D-04 0.817050D-05
27 0.645491D-04 0.492448D-02 0.585060D-01 0.477703D-02 0.689322D-04
28 0.638353D-04 0.817050D-05 0.677342D-04 0.470057D-02 0.586548D-01
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.000000D+00 0.151842D-05 0.105097D-02 0.281283D-01 0.868373D-03
31 0.000000D+00 0.000000D+00 -0.756778D-03 0.105060D-01 0.144553D-02
32 0.000000D+00 -0.574194D-05 -0.253016D-02 -0.458845D-01 -0.168876D-02
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.000000D+00 0.183543D-05 0.965191D-03 0.884461D-04
36 0.000000D+00 0.000000D+00 -0.292034D-05 -0.519018D-03 0.701701D-04
37 0.000000D+00 0.000000D+00 -0.628945D-05 -0.239002D-02 -0.262166D-03
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.000000D+00 0.000000D+00 0.163628D-05 0.640147D-03 0.653094D-03
40 0.000000D+00 0.406743D-05 0.118252D-02 0.457749D-02 0.517079D-04
41 0.000000D+00 0.000000D+00 0.000000D+00 0.458639D-04 0.232364D-05
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.281283D-01 0.868373D-03 0.128636D-05 0.000000D+00 0.151842D-05
44 -0.105060D-01 -0.144553D-02 -0.247565D-05 0.000000D+00 0.000000D+00
45 0.458845D-01 0.168876D-02 0.426938D-05 0.000000D+00 0.574194D-05
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.457749D-02 0.517079D-04 0.000000D+00 0.000000D+00 0.406743D-05
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.965191D-03 0.884461D-04 0.000000D+00 0.000000D+00 0.000000D+00
50 0.519018D-03 -0.701701D-04 0.000000D+00 0.000000D+00 0.000000D+00
51 0.239002D-02 0.262166D-03 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.640147D-03 0.653094D-03 0.201335D-05 0.000000D+00 0.000000D+00
54 0.458639D-04 0.232364D-05 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
56 0.339467D-01 0.146098D-02 0.314525D-03 0.134744D-02 0.356843D-01
57 -0.418412D-01 -0.348464D-02 -0.831776D-03 -0.214442D-02 -0.110064D-01
58 -0.377641D-01 -0.675984D-03 0.286808D-03 0.251041D-02 0.581696D-01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.477703D-02 0.689322D-04 0.856840D-05 0.645491D-04 0.492448D-02
6 7 8 9 10
1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.365540D-02 0.129396D-04 0.127516D-04 0.000000D+00 0.000000D+00
3 -0.794270D-02 -0.340046D-04 0.207983D-04 0.000000D+00 0.000000D+00
4 -0.794699D-03 0.286991D-04 0.386424D-04 0.000000D+00 0.000000D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.733850D-01 0.388566D-02 0.000000D+00 0.151842D-05 0.000000D+00
8 -0.971351D-01 -0.505032D-02 0.252241D-05 0.000000D+00 0.000000D+00
9 -0.817743D-01 0.673572D-02 0.216485D-05 0.574194D-05 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.393366D-02 0.732092D-01 0.137867D-04 0.105097D-02 0.183543D-05
13 -0.227721D-02 -0.119803D+00 0.444223D-04 0.756778D-03 0.292034D-05
14 -0.819884D-02 0.410516D-01 0.160995D-04 0.253016D-02 0.628945D-05
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 0.127516D-04 0.373366D-02 0.365540D-02 0.281283D-01 0.965191D-03
18 -0.207983D-04 -0.782002D-02 0.794270D-02 -0.105060D-01 0.519018D-03
19 -0.386424D-04 -0.222782D-02 0.794699D-03 0.458845D-01 0.239002D-02
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
22 0.000000D+00 0.141086D-04 0.733850D-01 0.868373D-03 0.884461D-04
23 -0.252241D-05 -0.482697D-04 0.971351D-01 -0.144553D-02 -0.701701D-04
24 -0.216485D-05 -0.151349D-05 0.817743D-01 0.168876D-02 0.262166D-03
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.628247D+00 0.202317D-02 0.000000D+00 0.000000D+00 0.000000D+00
27 0.202317D-02 0.628247D+00 0.000000D+00 0.100372D-02 0.418796D-05
28 0.000000D+00 0.000000D+00 0.628247D+00 0.741214D-03 0.756512D-03
29 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
30 0.000000D+00 0.479467D-03 0.321682D-03 0.215555D+00 0.410850D-01
31 0.000000D+00 -0.842362D-03 0.804908D-03 0.000000D+00 0.443157D-01
32 0.000000D+00 -0.983809D-03 -0.398679D-03 0.000000D+00 0.518684D-01
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01
35 0.000000D+00 0.000000D+00 0.330450D-03 0.410850D-01 0.215555D+00
36 0.000000D+00 0.000000D+00 0.538982D-03 -0.443157D-01 0.000000D+00
37 0.000000D+00 -0.108508D-05 -0.746473D-03 -0.518684D-01 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.000000D+00 0.000000D+00 0.470274D-02 0.522728D-02 0.588881D-01
40 0.000000D+00 0.276701D-02 0.984638D-05 0.582581D-01 0.571394D-02
41 0.000000D+00 0.000000D+00 0.108480D-04 0.542436D-02 0.588540D-01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.321682D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
44 -0.804908D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
45 0.398679D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.984638D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.330450D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 -0.538982D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.746473D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.470274D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.108480D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
56 0.137867D-04 0.000000D+00 0.393366D-02 0.128636D-05 0.000000D+00
57 -0.444223D-04 -0.333745D-05 0.227721D-02 -0.247565D-05 0.000000D+00
58 -0.160995D-04 0.114878D-05 0.819884D-02 0.426938D-05 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.000000D+00 0.000000D+00 0.202317D-02 0.000000D+00 0.000000D+00
11 12 13 14 15
1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.000000D+00 0.000000D+00 0.000000D+00 0.281283D-01 0.353023D-02
3 0.000000D+00 0.000000D+00 0.000000D+00 0.105060D-01 0.498311D-02
4 0.000000D+00 0.000000D+00 0.000000D+00 -0.458845D-01 -0.592685D-02
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.000000D+00 0.000000D+00 0.000000D+00 0.868373D-03 0.966282D-05
8 0.000000D+00 0.000000D+00 0.000000D+00 0.144553D-02 0.264768D-04
9 0.000000D+00 0.136022D-05 0.000000D+00 -0.168876D-02 -0.209114D-04
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 0.594947D-03 0.000000D+00 0.128636D-05 0.000000D+00
13 0.000000D+00 -0.211582D-03 0.000000D+00 0.247565D-05 0.000000D+00
14 0.000000D+00 0.156280D-02 0.000000D+00 -0.426938D-05 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 0.265227D-03 0.353023D-02 0.825155D-05 0.000000D+00 0.000000D+00
18 0.429871D-03 -0.498311D-02 0.160892D-05 0.000000D+00 0.000000D+00
19 0.617012D-03 0.592685D-02 0.289996D-04 0.000000D+00 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
22 0.272311D-03 0.966282D-05 0.000000D+00 0.151842D-05 0.000000D+00
23 0.788942D-04 -0.264768D-04 0.000000D+00 0.000000D+00 0.000000D+00
24 0.766440D-03 0.209114D-04 0.000000D+00 -0.574194D-05 -0.136022D-05
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.000000D+00 0.000000D+00 0.000000D+00 0.741214D-03 0.984638D-05
27 0.000000D+00 0.276701D-02 0.000000D+00 0.000000D+00 0.000000D+00
28 0.470274D-02 0.984638D-05 0.108480D-04 0.000000D+00 0.000000D+00
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.420215D-02 0.729161D-01 0.441117D-02 0.000000D+00 0.000000D+00
31 0.823290D-02 -0.123539D+00 0.233762D-02 0.000000D+00 0.000000D+00
32 0.366527D-02 0.252183D-01 0.910440D-02 0.000000D+00 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.736605D-01 0.472243D-02 0.736201D-01 0.000000D+00 0.000000D+00
36 0.126295D+00 -0.922321D-02 -0.399271D-01 0.000000D+00 0.000000D+00
37 -0.174420D-01 -0.379039D-02 0.121001D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.628247D+00 0.248155D-03 0.104761D-01 0.000000D+00 0.000000D+00
40 0.248155D-03 0.628247D+00 0.226539D-02 0.000000D+00 0.000000D+00
41 0.104761D-01 0.226539D-02 0.628247D+00 0.000000D+00 0.000000D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 0.215555D+00 0.729161D-01
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.123539D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.252183D-01
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 0.582581D-01 0.628247D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.410850D-01 0.472243D-02
50 0.000000D+00 0.000000D+00 0.000000D+00 0.443157D-01 0.922321D-02
51 0.000000D+00 0.000000D+00 0.000000D+00 0.518684D-01 0.379039D-02
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.522728D-02 0.248155D-03
54 0.000000D+00 0.000000D+00 0.000000D+00 0.542436D-02 0.226539D-02
55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
56 0.000000D+00 0.000000D+00 0.000000D+00 0.105097D-02 0.594947D-03
57 0.000000D+00 0.000000D+00 0.000000D+00 -0.756778D-03 0.211582D-03
58 0.000000D+00 0.000000D+00 0.000000D+00 -0.253016D-02 -0.156280D-02
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.000000D+00 0.000000D+00 0.000000D+00 0.100372D-02 0.276701D-02
16 17 18 19 20
1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.965191D-03 0.265227D-03 0.825155D-05 0.339467D-01 0.373366D-02
3 -0.519018D-03 -0.429871D-03 -0.160892D-05 0.418412D-01 0.782002D-02
4 -0.239002D-02 -0.617012D-03 -0.289996D-04 0.377641D-01 0.222782D-02
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.884461D-04 0.272311D-03 0.000000D+00 0.146098D-02 0.141086D-04
8 0.701701D-04 -0.788942D-04 0.000000D+00 0.348464D-02 0.482697D-04
9 -0.262166D-03 -0.766440D-03 0.000000D+00 0.675984D-03 0.151349D-05
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 0.000000D+00 0.000000D+00 0.314525D-03 0.000000D+00
13 0.000000D+00 0.000000D+00 0.000000D+00 0.831776D-03 0.333745D-05
14 0.000000D+00 0.000000D+00 0.000000D+00 -0.286808D-03 -0.114878D-05
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 0.000000D+00 0.000000D+00 0.000000D+00 0.134744D-02 0.129396D-04
18 0.000000D+00 0.000000D+00 0.000000D+00 0.214442D-02 0.340046D-04
19 0.000000D+00 0.000000D+00 0.000000D+00 -0.251041D-02 -0.286991D-04
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
22 0.000000D+00 0.000000D+00 0.000000D+00 0.356843D-01 0.388566D-02
23 0.000000D+00 0.000000D+00 0.000000D+00 0.110064D-01 0.505032D-02
24 0.000000D+00 0.000000D+00 0.000000D+00 -0.581696D-01 -0.673572D-02
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.756512D-03 0.470274D-02 0.108480D-04 0.677342D-04 0.000000D+00
27 0.000000D+00 0.000000D+00 0.000000D+00 0.856840D-05 0.000000D+00
28 0.000000D+00 0.000000D+00 0.000000D+00 0.497076D-02 0.202317D-02
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.000000D+00 0.000000D+00 0.000000D+00 0.128636D-05 0.000000D+00
31 0.000000D+00 0.000000D+00 0.000000D+00 0.247565D-05 0.000000D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 -0.426938D-05 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.000000D+00 0.000000D+00 0.000000D+00 0.201335D-05 0.000000D+00
40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.410850D-01 0.420215D-02 0.441117D-02 0.105097D-02 0.479467D-03
44 -0.443157D-01 -0.823290D-02 -0.233762D-02 0.756778D-03 0.842362D-03
45 -0.518684D-01 -0.366527D-02 -0.910440D-02 0.253016D-02 0.983809D-03
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.571394D-02 0.248155D-03 0.226539D-02 0.118252D-02 0.276701D-02
48 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.215555D+00 0.736605D-01 0.736201D-01 0.183543D-05 0.000000D+00
50 0.000000D+00 -0.126295D+00 0.399271D-01 0.292034D-05 0.000000D+00
51 0.000000D+00 0.174420D-01 -0.121001D+00 0.628945D-05 0.108508D-05
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.588881D-01 0.628247D+00 0.104761D-01 0.163628D-05 0.000000D+00
54 0.588540D-01 0.104761D-01 0.628247D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
56 0.183543D-05 0.000000D+00 0.000000D+00 0.215555D+00 0.732092D-01
57 -0.292034D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.119803D+00
58 -0.628945D-05 0.000000D+00 0.000000D+00 0.000000D+00 -0.410516D-01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.418796D-05 0.000000D+00 0.000000D+00 0.585060D-01 0.628247D+00
Leave Link 303 at Fri Nov 30 14:54:06 2018, MaxMem= 805306368 cpu: 0.2 elap: 0.0
(Enter /ihome/crc/build/gaussian/a03/g16/l401.exe)
ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -381.926332518291
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
(AG) (AG) (BU) (AG) (BU)
Beta Orbitals:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG)
Virtual (BG) (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG)
(AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU)
(BU) (AG) (AG) (BU) (AG) (BU)
The electronic state of the initial guess is 2-BG.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Leave Link 401 at Fri Nov 30 14:54:07 2018, MaxMem= 805306368 cpu: 1.1 elap: 0.2
(Enter /ihome/crc/build/gaussian/a03/g16/l502.exe)
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=8753509.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 805306368 LenX= 804280494 LenY= 804276453
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -382.054154973823
DIIS: error= 1.39D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.054154973823 IErMin= 1 ErrMin= 1.39D-02
ErrMax= 1.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-02 BMatP= 8.59D-02
IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.194 Goal= None Shift= 0.000
Gap= 0.070 Goal= None Shift= 0.000
GapD= 0.070 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=6.10D-03 MaxDP=8.42D-02 OVMax= 1.66D-01
Cycle 2 Pass 0 IDiag 1:
E= -382.063192743215 Delta-E= -0.009037769393 Rises=F Damp=T
DIIS: error= 8.46D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.063192743215 IErMin= 2 ErrMin= 8.46D-03
ErrMax= 8.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-02 BMatP= 8.59D-02
IDIUse=3 WtCom= 9.15D-01 WtEn= 8.46D-02
Coeff-Com: -0.981D+00 0.198D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.898D+00 0.190D+01
Gap= 0.199 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=2.29D-03 MaxDP=3.20D-02 DE=-9.04D-03 OVMax= 1.36D-01
Cycle 3 Pass 0 IDiag 1:
E= -382.078721233815 Delta-E= -0.015528490600 Rises=F Damp=F
DIIS: error= 7.75D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.078721233815 IErMin= 3 ErrMin= 7.75D-03
ErrMax= 7.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-03 BMatP= 2.82D-02
IDIUse=3 WtCom= 9.23D-01 WtEn= 7.75D-02
Coeff-Com: -0.554D+00 0.949D+00 0.605D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.511D+00 0.875D+00 0.635D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=1.27D-03 MaxDP=2.99D-02 DE=-1.55D-02 OVMax= 4.06D-02
Cycle 4 Pass 0 IDiag 1:
E= -382.080793214568 Delta-E= -0.002071980753 Rises=F Damp=F
DIIS: error= 3.78D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.080793214568 IErMin= 4 ErrMin= 3.78D-03
ErrMax= 3.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 6.11D-03
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02
Coeff-Com: -0.108D+00 0.169D+00 0.314D+00 0.625D+00
Coeff-En: 0.000D+00 0.000D+00 0.811D-01 0.919D+00
Coeff: -0.104D+00 0.163D+00 0.305D+00 0.636D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.086 Goal= None Shift= 0.000
RMSDP=4.95D-04 MaxDP=1.66D-02 DE=-2.07D-03 OVMax= 1.55D-02
Cycle 5 Pass 0 IDiag 1:
E= -382.081229615558 Delta-E= -0.000436400990 Rises=F Damp=F
DIIS: error= 1.51D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.081229615558 IErMin= 5 ErrMin= 1.51D-03
ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.03D-03
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
Coeff-Com: 0.210D-01-0.433D-01 0.662D-01 0.328D+00 0.628D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.206D-01-0.426D-01 0.652D-01 0.323D+00 0.633D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=2.01D-04 MaxDP=5.73D-03 DE=-4.36D-04 OVMax= 6.79D-03
Cycle 6 Pass 0 IDiag 1:
E= -382.081327803408 Delta-E= -0.000098187850 Rises=F Damp=F
DIIS: error= 6.13D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.081327803408 IErMin= 6 ErrMin= 6.13D-04
ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 1.60D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03
Coeff-Com: 0.239D-01-0.357D-01-0.123D+00-0.266D+00-0.201D+00 0.160D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.237D-01-0.355D-01-0.122D+00-0.264D+00-0.200D+00 0.160D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=2.92D-04 MaxDP=8.06D-03 DE=-9.82D-05 OVMax= 8.93D-03
Cycle 7 Pass 0 IDiag 1:
E= -382.081383217702 Delta-E= -0.000055414294 Rises=F Damp=F
DIIS: error= 2.87D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -382.081383217702 IErMin= 7 ErrMin= 2.87D-04
ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 2.36D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
Coeff-Com: 0.977D-02-0.117D-01-0.940D-01-0.245D+00-0.293D+00 0.106D+01
Coeff-Com: 0.577D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.974D-02-0.117D-01-0.938D-01-0.244D+00-0.292D+00 0.105D+01
Coeff: 0.578D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=9.79D-05 MaxDP=2.54D-03 DE=-5.54D-05 OVMax= 2.40D-03
Cycle 8 Pass 0 IDiag 1:
E= -382.081392011444 Delta-E= -0.000008793742 Rises=F Damp=F
DIIS: error= 5.18D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -382.081392011444 IErMin= 8 ErrMin= 5.18D-05
ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-07 BMatP= 1.51D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.126D-02 0.227D-02 0.676D-03-0.904D-03-0.245D-01 0.126D-02
Coeff-Com: 0.425D-01 0.980D+00
Coeff: -0.126D-02 0.227D-02 0.676D-03-0.904D-03-0.245D-01 0.126D-02
Coeff: 0.425D-01 0.980D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.69D-05 MaxDP=3.10D-04 DE=-8.79D-06 OVMax= 3.99D-04
Cycle 9 Pass 0 IDiag 1:
E= -382.081392232502 Delta-E= -0.000000221057 Rises=F Damp=F
DIIS: error= 4.25D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -382.081392232502 IErMin= 9 ErrMin= 4.25D-05
ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 3.59D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.279D-02 0.373D-02 0.218D-01 0.552D-01 0.503D-01-0.236D+00
Coeff-Com: -0.116D+00 0.607D+00 0.616D+00
Coeff: -0.279D-02 0.373D-02 0.218D-01 0.552D-01 0.503D-01-0.236D+00
Coeff: -0.116D+00 0.607D+00 0.616D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=8.47D-06 MaxDP=1.51D-04 DE=-2.21D-07 OVMax= 2.85D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 10 Pass 1 IDiag 1:
E= -382.081392396051 Delta-E= -0.000000163549 Rises=F Damp=F
DIIS: error= 7.44D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.081392396051 IErMin= 1 ErrMin= 7.44D-06
ErrMax= 7.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=8.47D-06 MaxDP=1.51D-04 DE=-1.64D-07 OVMax= 9.70D-05
Cycle 11 Pass 1 IDiag 1:
E= -382.081392400054 Delta-E= -0.000000004003 Rises=F Damp=F
DIIS: error= 1.30D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.081392400054 IErMin= 1 ErrMin= 7.44D-06
ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.519D+00 0.481D+00
Coeff: 0.519D+00 0.481D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.74D-06 MaxDP=2.95D-05 DE=-4.00D-09 OVMax= 8.31D-05
Cycle 12 Pass 1 IDiag 1:
E= -382.081392405425 Delta-E= -0.000000005370 Rises=F Damp=F
DIIS: error= 3.49D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.081392405425 IErMin= 3 ErrMin= 3.49D-06
ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.183D+00 0.124D+00 0.106D+01
Coeff: -0.183D+00 0.124D+00 0.106D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.33D-06 MaxDP=2.69D-05 DE=-5.37D-09 OVMax= 5.94D-05
Cycle 13 Pass 1 IDiag 1:
E= -382.081392406967 Delta-E= -0.000000001543 Rises=F Damp=F
DIIS: error= 2.71D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.081392406967 IErMin= 4 ErrMin= 2.71D-06
ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 1.41D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.293D+00-0.592D-01 0.737D+00 0.615D+00
Coeff: -0.293D+00-0.592D-01 0.737D+00 0.615D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=7.24D-07 MaxDP=1.29D-05 DE=-1.54D-09 OVMax= 3.11D-05
Cycle 14 Pass 1 IDiag 1:
E= -382.081392407558 Delta-E= -0.000000000591 Rises=F Damp=F
DIIS: error= 8.49D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.081392407558 IErMin= 5 ErrMin= 8.49D-07
ErrMax= 8.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-11 BMatP= 8.15D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.194D-01-0.545D-01-0.195D-01 0.687D-01 0.102D+01
Coeff: -0.194D-01-0.545D-01-0.195D-01 0.687D-01 0.102D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=4.19D-07 MaxDP=8.13D-06 DE=-5.91D-10 OVMax= 2.14D-05
Cycle 15 Pass 1 IDiag 1:
E= -382.081392407694 Delta-E= -0.000000000135 Rises=F Damp=F
DIIS: error= 4.96D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.081392407694 IErMin= 6 ErrMin= 4.96D-07
ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 6.45D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.714D-01-0.145D-01-0.179D+00-0.163D+00 0.298D+00 0.987D+00
Coeff: 0.714D-01-0.145D-01-0.179D+00-0.163D+00 0.298D+00 0.987D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=2.78D-07 MaxDP=6.10D-06 DE=-1.35D-10 OVMax= 1.47D-05
Cycle 16 Pass 1 IDiag 1:
E= -382.081392407740 Delta-E= -0.000000000046 Rises=F Damp=F
DIIS: error= 2.61D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -382.081392407740 IErMin= 7 ErrMin= 2.61D-07
ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-12 BMatP= 2.68D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.386D-01 0.826D-02-0.623D-01-0.993D-01-0.282D+00 0.482D+00
Coeff-Com: 0.914D+00
Coeff: 0.386D-01 0.826D-02-0.623D-01-0.993D-01-0.282D+00 0.482D+00
Coeff: 0.914D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.69D-07 MaxDP=3.30D-06 DE=-4.65D-11 OVMax= 8.82D-06
Cycle 17 Pass 1 IDiag 1:
E= -382.081392407752 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 5.07D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -382.081392407752 IErMin= 8 ErrMin= 5.07D-08
ErrMax= 5.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 8.47D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.224D-02 0.227D-02 0.570D-02-0.375D-02-0.106D+00 0.365D-01
Coeff-Com: 0.203D+00 0.860D+00
Coeff: 0.224D-02 0.227D-02 0.570D-02-0.375D-02-0.106D+00 0.365D-01
Coeff: 0.203D+00 0.860D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=2.91D-08 MaxDP=7.14D-07 DE=-1.18D-11 OVMax= 1.62D-06
Cycle 18 Pass 1 IDiag 1:
E= -382.081392407752 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.09D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 8 EnMin= -382.081392407752 IErMin= 8 ErrMin= 5.07D-08
ErrMax= 5.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 4.22D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.351D-02-0.170D-03 0.962D-02 0.987D-02-0.280D-01-0.339D-01
Coeff-Com: -0.966D-02 0.439D+00 0.617D+00
Coeff: -0.351D-02-0.170D-03 0.962D-02 0.987D-02-0.280D-01-0.339D-01
Coeff: -0.966D-02 0.439D+00 0.617D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.26D-08 MaxDP=2.56D-07 DE= 0.00D+00 OVMax= 5.78D-07
Cycle 19 Pass 1 IDiag 1:
E= -382.081392407752 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.47D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin= 8 EnMin= -382.081392407752 IErMin=10 ErrMin= 1.47D-08
ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-14 BMatP= 2.01D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.241D-02-0.111D-02 0.278D-02 0.656D-02 0.325D-01-0.239D-01
Coeff-Com: -0.950D-01-0.118D+00 0.206D+00 0.993D+00
Coeff: -0.241D-02-0.111D-02 0.278D-02 0.656D-02 0.325D-01-0.239D-01
Coeff: -0.950D-01-0.118D+00 0.206D+00 0.993D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=7.97D-09 MaxDP=1.72D-07 DE= 1.14D-13 OVMax= 3.17D-07
SCF Done: E(UB3LYP) = -382.081392408 A.U. after 19 cycles
NFock= 19 Conv=0.80D-08 -V/T= 2.0192
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7778 S= 0.5138
<L.S>= 0.00000000000
KE= 3.748927231104D+02 PE=-1.761452626727D+03 EE= 5.585791801147D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7778, after 0.7504
Leave Link 502 at Fri Nov 30 14:54:08 2018, MaxMem= 805306368 cpu: 7.9 elap: 1.0
(Enter /ihome/crc/build/gaussian/a03/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
(BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
(AG) (AG) (BU) (AG) (BU)
Beta Orbitals:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (BG) (AU)
Virtual (BG) (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG)
(AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU)
(BU) (AG) (AG) (BU) (AG) (BU)
The electronic state is 2-BG.
Alpha Natural Orbital Coefficients:
1 2 3 4 5
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S -0.01568 0.01254 0.02590 0.01261 0.00605
2 2S 0.03823 -0.04156 -0.12766 0.21245 0.30716
3 2PX 0.00696 0.14894 0.13358 -0.09655 -0.03346
4 2PY -0.01402 -0.03359 -0.16277 -0.10998 0.03860
5 2PZ 0.00046 0.00195 -0.00883 -0.00637 -0.00230
6 2 C 1S 0.16535 -0.03548 0.02521 -0.10893 -0.17257
7 2S 0.03650 -0.15927 0.03108 0.01953 0.13436
8 2PX 0.01031 -0.08429 -0.20644 0.08502 0.09717
9 2PY 0.00971 0.03311 -0.00704 -0.12874 -0.08712
10 2PZ 0.00054 0.00323 -0.00832 -0.00710 -0.00286
11 3 C 1S -0.04436 -0.11079 0.02348 -0.24685 0.05125
12 2S -0.06118 0.28652 -0.07993 -0.18250 -0.19570
13 2PX 0.03978 -0.19835 0.14773 -0.05640 0.03442
14 2PY -0.04153 0.12466 -0.08759 0.04661 -0.04370
15 2PZ -0.00056 0.00002 -0.00817 -0.01282 -0.00012
16 4 C 1S 0.01664 -0.01273 -0.03759 -0.01648 -0.02187
17 2S -0.01951 -0.04350 0.15891 0.14153 -0.29743
18 2PX 0.02857 -0.15734 0.12158 0.06776 -0.06509
19 2PY -0.00555 0.05178 -0.13823 0.13725 0.03099
20 2PZ -0.00176 -0.00429 -0.00782 -0.01616 0.00303
21 5 C 1S -0.16310 -0.07327 -0.02297 -0.03888 0.21416
22 2S -0.01914 -0.14377 -0.04452 0.00905 -0.15334
23 2PX -0.00251 0.10417 -0.20159 -0.03503 0.10779
24 2PY 0.02079 -0.02343 0.01233 0.11267 -0.09056
25 2PZ -0.00217 -0.00484 -0.00691 -0.01306 0.00443
26 6 H 1S -0.00170 -0.03489 0.14412 -0.00419 0.03508
27 7 H 1S -0.05584 0.24589 -0.15908 0.00038 -0.09715
28 8 H 1S 0.00468 -0.01072 -0.14204 0.01360 -0.03396
29 9 C 1S 0.14548 0.09547 0.06615 -0.01167 -0.10464
30 2S -0.00190 -0.05038 -0.05351 -0.07995 0.07292
31 2PX 0.01892 -0.09242 -0.09722 -0.02275 0.01030
32 2PY 0.02433 -0.08011 0.05760 -0.18110 0.11988
33 2PZ 0.00092 0.00072 0.00057 0.00397 -0.00252
34 10 C 1S 0.63453 0.06217 0.01001 0.37793 -0.17933
35 2S 0.08595 -0.01686 -0.17234 -0.06745 0.17810
36 2PX -0.02428 0.06626 -0.16969 0.05091 -0.08280
37 2PY 0.01420 0.10739 0.12258 0.15177 0.00664
38 2PZ 0.00166 0.00246 0.00271 0.00984 -0.00408
39 11 H 1S -0.00941 0.03300 -0.18654 -0.01933 -0.00473
40 12 H 1S -0.01536 0.03595 0.04705 -0.03794 0.02275
41 13 H 1S 0.02818 0.05115 0.06855 0.08227 0.07369
42 14 C 1S -0.16170 0.08353 -0.06309 0.03953 0.08231
43 2S 0.00371 -0.06044 0.02827 -0.09382 -0.06646
44 2PX 0.00771 0.10761 -0.07451 0.02545 0.01203
45 2PY 0.03290 0.06615 0.10244 0.18446 0.11879
46 2PZ 0.00017 -0.00246 -0.00249 -0.00784 0.00010
47 15 H 1S 0.00696 0.04223 -0.04537 -0.04094 -0.02049
48 16 C 1S -0.60014 -0.00834 0.02349 0.41723 0.09299
49 2S -0.08618 -0.04393 0.15658 -0.08852 -0.16974
50 2PX -0.02415 -0.03281 -0.19342 -0.04526 -0.08485
51 2PY 0.01661 -0.12993 0.07642 -0.16077 0.00842
52 2PZ -0.00011 -0.00383 -0.00064 -0.00848 0.00117
53 17 H 1S 0.00723 -0.00056 0.19254 -0.03186 0.01147
54 18 H 1S -0.02880 0.06723 -0.04531 0.08289 -0.07205
55 19 C 1S 0.06090 -0.09481 -0.03622 -0.25282 0.06274
56 2S 0.02056 0.26624 0.10291 -0.15412 0.23716
57 2PX 0.02399 0.17722 0.18277 0.04295 0.03067
58 2PY -0.03052 -0.11247 -0.11708 -0.03890 -0.06575
59 2PZ -0.00107 -0.00162 -0.00701 -0.00725 0.00170
60 20 H 1S 0.03024 0.22036 0.19577 -0.00318 0.10732
6 7 8 9 10
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S 0.05698 -0.04298 -0.00408 -0.01124 0.04671
2 2S -0.15513 -0.05684 0.05254 0.05352 0.23024
3 2PX 0.03646 0.11841 0.00881 -0.04579 0.18218
4 2PY 0.07237 0.04412 -0.00814 -0.01957 0.03826
5 2PZ 0.00783 -0.00108 0.33438 -0.08150 -0.06815
6 2 C 1S -0.23609 -0.24281 0.00608 0.32620 -0.10697
7 2S 0.00374 -0.03210 0.06051 0.25045 -0.11728
8 2PX -0.04319 -0.11612 -0.02787 -0.05603 -0.04130
9 2PY 0.11997 0.00279 -0.02188 0.01649 -0.08635
10 2PZ 0.00256 -0.02646 0.29915 -0.07912 -0.06441
11 3 C 1S -0.39413 0.41294 -0.01488 0.01715 -0.13077
12 2S 0.03625 0.00212 0.02143 0.14356 0.00226
13 2PX 0.05062 0.11601 0.00215 -0.08774 0.17171
14 2PY -0.09860 0.00494 0.00137 -0.08786 0.18412
15 2PZ 0.00057 -0.04020 0.29854 -0.08850 -0.06193
16 4 C 1S 0.07186 -0.07951 0.02364 0.00773 0.03681
17 2S -0.19821 -0.04440 0.02477 -0.12235 0.21205
18 2PX -0.04274 -0.10077 -0.01632 0.00702 -0.20768
19 2PY -0.07833 -0.04546 0.00125 -0.01355 -0.04272
20 2PZ 0.00527 -0.02018 0.33165 -0.09650 -0.06477
21 5 C 1S -0.22024 -0.26103 -0.14740 -0.25164 -0.15864
22 2S -0.04241 -0.01095 -0.08248 -0.21815 -0.17342
23 2PX 0.04201 0.10575 -0.02290 -0.06840 0.03878
24 2PY -0.14135 0.00881 0.02507 -0.00355 0.07947
25 2PZ 0.00834 0.00973 0.30807 -0.08501 -0.07100
26 6 H 1S -0.01132 0.08405 0.04548 0.08529 0.06442
27 7 H 1S -0.03821 -0.11539 0.00149 0.08775 -0.10063
28 8 H 1S -0.03835 0.09045 -0.02120 -0.10223 0.04523
29 9 C 1S 0.17775 0.14111 0.08535 0.22977 0.02559
30 2S 0.11482 -0.10481 0.02897 -0.00633 0.11276
31 2PX -0.00064 0.04222 -0.01106 -0.05027 0.02989
32 2PY 0.14970 0.01971 0.00393 0.03333 0.01266
33 2PZ 0.00598 0.01857 0.03338 0.00437 0.00786
34 10 C 1S 0.21243 0.30623 -0.10790 -0.15827 -0.24493
35 2S -0.00884 0.05435 0.02427 0.06189 0.03143
36 2PX -0.07063 -0.06479 -0.02865 0.05686 -0.16370
37 2PY -0.15885 0.07237 0.03312 0.02625 0.03055
38 2PZ 0.00601 0.03012 -0.04716 0.03179 0.02469
39 11 H 1S -0.03094 -0.05269 -0.01559 0.06658 -0.11269
40 12 H 1S 0.05607 -0.08769 0.01025 0.04677 -0.02472
41 13 H 1S -0.11397 0.07924 0.03928 0.01798 0.07845
42 14 C 1S 0.18369 0.13416 -0.03897 -0.24289 -0.00882
43 2S 0.10824 -0.10968 -0.03182 -0.05558 0.08481
44 2PX -0.00715 -0.03434 -0.01969 -0.02899 -0.05627
45 2PY -0.12513 -0.01575 0.02470 0.04389 -0.00632
46 2PZ -0.00147 -0.02857 0.04958 -0.02142 0.01510
47 15 H 1S 0.04810 -0.08487 -0.03568 -0.04135 -0.05384
48 16 C 1S 0.22119 0.32977 -0.00328 0.22190 -0.24565
49 2S -0.01674 0.04504 -0.01876 -0.10250 0.05544
50 2PX 0.04187 0.06091 0.02754 0.00718 0.16431
51 2PY 0.16779 -0.07482 -0.03289 0.02027 -0.04498
52 2PZ -0.00425 -0.03600 -0.02862 -0.00575 0.03504
53 17 H 1S -0.01144 -0.05309 -0.03407 -0.04263 -0.11140
54 18 H 1S -0.12773 0.07629 0.02914 -0.04024 0.09871
55 19 C 1S -0.38305 0.39592 -0.00535 -0.00173 -0.11825
56 2S 0.07008 -0.00375 -0.06081 -0.15493 -0.04240
57 2PX -0.03768 -0.12206 -0.03239 -0.04449 -0.18404
58 2PY 0.08352 -0.00832 -0.04402 -0.03976 -0.18383
59 2PZ 0.01028 0.02357 0.30632 -0.07502 -0.07316
60 20 H 1S -0.01451 -0.12078 -0.03413 -0.06517 -0.12338
11 12 13 14 15
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S 0.05338 -0.03938 0.06085 0.36074 -0.11622
2 2S -0.06683 -0.15234 -0.16033 -0.09201 -0.00390
3 2PX 0.26726 0.11675 -0.15110 -0.04077 -0.05087
4 2PY 0.11435 -0.03122 0.08074 0.00031 0.05217
5 2PZ 0.02849 -0.02000 0.02721 0.00381 -0.08903
6 2 C 1S 0.26575 -0.17702 -0.28069 -0.18485 -0.04595
7 2S 0.01867 -0.03907 0.20088 0.15848 0.09874
8 2PX -0.22425 -0.13956 -0.03966 -0.10548 -0.01086
9 2PY 0.04201 0.07025 -0.07974 -0.05570 -0.04716
10 2PZ -0.00764 0.01096 -0.14822 0.00995 0.17653
11 3 C 1S -0.22066 0.02680 -0.18834 -0.01922 -0.07577
12 2S 0.10816 -0.01666 -0.01015 0.07642 0.06998
13 2PX 0.17187 -0.02800 -0.04351 0.01185 0.01419
14 2PY 0.02248 -0.10647 -0.02132 0.00459 0.05229
15 2PZ -0.01467 0.01939 -0.20996 0.01399 0.27431
16 4 C 1S 0.06160 -0.01333 0.05890 -0.36980 0.04945
17 2S 0.01660 0.21785 -0.02578 0.08594 0.06019
18 2PX -0.16763 0.20533 -0.01372 -0.04897 -0.15599
19 2PY -0.12865 0.03760 0.03783 -0.00125 0.06430
20 2PZ 0.01341 -0.00649 -0.05659 0.00943 0.05484
21 5 C 1S 0.33269 0.05694 0.04191 0.20201 0.22768
22 2S 0.05144 -0.00690 -0.01505 -0.18275 -0.15494
23 2PX 0.12555 -0.24550 0.00745 -0.10536 0.02084
24 2PY 0.00328 0.06854 -0.03456 -0.04180 -0.09169
25 2PZ 0.03599 -0.04018 0.09339 0.01050 -0.15111
26 6 H 1S 0.15731 0.03206 0.12336 0.14496 0.06833
27 7 H 1S -0.11449 -0.00569 0.02558 0.00716 0.01563
28 8 H 1S 0.12898 -0.12684 -0.02813 -0.14352 -0.07924
29 9 C 1S -0.14149 -0.09787 -0.04682 -0.22945 -0.13769
30 2S -0.17430 0.24128 0.08550 -0.14995 0.23315
31 2PX 0.04727 0.08875 -0.08028 -0.02573 -0.05144
32 2PY 0.02575 0.04007 -0.00627 -0.11560 -0.04630
33 2PZ 0.01701 -0.00553 0.14674 -0.01745 -0.22967
34 10 C 1S 0.06729 -0.11776 -0.07172 0.12072 0.22776
35 2S 0.04023 0.29849 -0.10791 0.06370 -0.09285
36 2PX 0.02915 0.00045 -0.07030 0.12472 -0.03567
37 2PY 0.00440 -0.06734 0.02427 0.13708 -0.10216
38 2PZ 0.01743 -0.00714 0.19908 -0.02315 -0.30137
39 11 H 1S 0.03270 0.09328 -0.08012 0.08323 -0.04262
40 12 H 1S -0.09571 0.03597 0.07739 -0.04080 0.09511
41 13 H 1S 0.00419 0.04471 0.00145 0.08405 -0.09648
42 14 C 1S -0.09058 0.11577 0.22446 0.19703 0.03719
43 2S -0.20034 -0.10017 -0.34991 0.18617 -0.15354
44 2PX 0.01043 0.08359 -0.03008 -0.02181 -0.07761
45 2PY 0.00409 0.05962 -0.05260 -0.13465 -0.01393
46 2PZ 0.01555 0.01630 -0.07257 -0.00415 0.06830
47 15 H 1S -0.07539 0.00834 -0.12057 0.06083 -0.09636
48 16 C 1S 0.12788 0.12353 -0.27311 -0.11208 0.02757
49 2S -0.12449 -0.27285 0.02007 -0.01040 0.11242
50 2PX -0.01503 0.01284 -0.02506 0.11874 -0.06430
51 2PY -0.00711 -0.03475 -0.15777 0.15178 -0.02455
52 2PZ 0.00866 0.02604 -0.10786 -0.00460 0.12790
53 17 H 1S -0.02418 -0.09450 0.00797 -0.05856 0.07179
54 18 H 1S -0.04100 -0.05442 0.11750 -0.08301 0.03703
55 19 C 1S -0.23380 0.05995 0.07258 0.04545 0.15804
56 2S 0.10722 -0.02564 -0.06209 -0.08852 -0.00256
57 2PX -0.17035 0.03636 0.03626 0.01305 -0.04894
58 2PY -0.07833 -0.09713 0.07980 -0.01476 0.02670
59 2PZ 0.04277 -0.04858 0.15494 0.00650 -0.24816
60 20 H 1S -0.09914 0.05174 -0.00679 -0.00552 -0.04826
16 17 18 19 20
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S 0.15902 0.53521 0.00662 -0.19776 0.02657
2 2S -0.10917 0.04468 0.00623 0.18072 -0.10143
3 2PX -0.03788 0.08342 0.00234 0.11099 -0.06318
4 2PY 0.01459 -0.00339 -0.00948 -0.02819 0.03908
5 2PZ -0.09440 0.00217 0.04854 -0.00529 -0.04839
6 2 C 1S -0.13244 0.12214 0.02292 -0.24661 0.09699
7 2S 0.07089 -0.11024 -0.00243 0.03851 -0.04739
8 2PX -0.03883 0.01375 0.00011 -0.04406 0.03273
9 2PY 0.00495 0.12744 0.00706 0.11319 -0.04212
10 2PZ 0.13467 0.00774 -0.05570 -0.00845 -0.07109
11 3 C 1S -0.03844 0.08893 0.02407 0.06383 -0.13458
12 2S -0.06529 0.05963 0.00689 0.18520 -0.01725
13 2PX -0.01763 -0.00944 -0.00147 -0.19649 -0.04944
14 2PY -0.08410 -0.05894 -0.00055 -0.12342 0.05166
15 2PZ 0.23742 0.00593 -0.02079 -0.00385 -0.02564
16 4 C 1S 0.01033 -0.53665 -0.03246 0.21149 0.01643
17 2S -0.12535 -0.04960 -0.00449 -0.21820 -0.05516
18 2PX 0.11310 0.06619 -0.02901 0.14237 0.02157
19 2PY -0.05666 -0.00491 0.02563 -0.03416 -0.03228
20 2PZ 0.06560 -0.00290 0.11333 0.00386 0.04176
21 5 C 1S -0.24053 -0.05105 0.04713 0.23546 0.02100
22 2S 0.16904 0.08481 -0.03092 -0.04068 -0.03540
23 2PX 0.03519 0.01153 0.00861 -0.05492 -0.00989
24 2PY 0.04900 0.11374 -0.02230 0.11703 0.00522
25 2PZ -0.17916 0.00908 -0.08261 0.00853 0.07558
26 6 H 1S 0.03676 -0.10818 -0.00384 -0.02189 -0.02262
27 7 H 1S -0.02383 0.01582 0.00068 0.17663 0.05363
28 8 H 1S 0.09396 0.09592 -0.01516 0.00947 -0.02374
29 9 C 1S 0.14430 -0.06690 -0.05141 -0.10940 -0.19261
30 2S -0.22654 0.18446 0.06497 -0.10653 0.01081
31 2PX -0.02093 -0.03198 -0.02149 0.08563 0.08812
32 2PY 0.04695 0.08217 -0.01706 0.15622 0.13236
33 2PZ -0.11640 -0.02612 0.37377 -0.00372 -0.03308
34 10 C 1S -0.22963 0.04112 0.07721 0.10327 -0.03834
35 2S 0.00802 -0.06576 0.00363 -0.01303 0.39927
36 2PX -0.02784 -0.05701 0.02486 -0.13819 -0.07932
37 2PY 0.16356 -0.14747 -0.02929 -0.04479 0.07427
38 2PZ -0.17649 -0.02851 0.38480 -0.00589 -0.05519
39 11 H 1S -0.03258 -0.02695 0.02406 -0.10565 0.04317
40 12 H 1S -0.05283 0.10801 0.03659 -0.06205 -0.04365
41 13 H 1S 0.12771 -0.11632 -0.02846 -0.00345 0.18530
42 14 C 1S 0.10782 0.00777 -0.02271 0.07028 -0.24849
43 2S -0.11404 -0.14044 0.02122 0.08374 -0.04332
44 2PX 0.05418 -0.03290 -0.00068 0.06216 -0.11110
45 2PY -0.02299 0.07439 0.00951 0.11460 -0.15243
46 2PZ 0.16346 -0.02250 0.44002 -0.00029 0.00298
47 15 H 1S -0.00327 -0.08794 0.00897 0.04216 -0.06826
48 16 C 1S -0.16160 -0.01159 0.03899 -0.14060 0.01548
49 2S -0.07166 0.08142 0.05897 0.11308 0.37402
50 2PX 0.06291 -0.08284 -0.03985 -0.09785 0.08790
51 2PY -0.12152 -0.09507 0.00591 -0.09142 -0.06067
52 2PZ 0.23695 -0.02619 0.49275 0.00172 0.02290
53 17 H 1S -0.07743 0.05903 0.04731 0.09683 0.02869
54 18 H 1S 0.08160 0.07496 0.00207 0.07583 0.17044
55 19 C 1S -0.11245 -0.09315 0.04447 -0.09281 -0.10946
56 2S -0.02898 -0.06252 -0.00626 -0.18441 0.03748
57 2PX 0.04387 -0.02539 -0.01141 -0.15698 0.09852
58 2PY 0.05306 -0.06151 0.01113 -0.11962 -0.01300
59 2PZ -0.28200 0.01107 -0.12111 0.00395 0.03027
60 20 H 1S 0.01258 -0.02705 -0.01529 -0.14401 0.09746
21 22 23 24 25
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S -0.03770 0.05879 0.03145 -0.14745 -0.04235
2 2S 0.08524 -0.11340 -0.03792 0.12978 -0.01298
3 2PX -0.07006 0.08061 -0.09097 0.02565 -0.13311
4 2PY 0.01474 0.01610 -0.07880 -0.14470 -0.24891
5 2PZ 0.23363 0.19941 0.00910 0.00797 -0.00122
6 2 C 1S 0.02283 0.00216 -0.30809 -0.21145 0.02609
7 2S 0.01504 -0.03995 -0.08058 0.28027 0.08891
8 2PX 0.11244 -0.11115 0.07418 -0.15697 0.10827
9 2PY 0.09132 -0.08822 0.00685 0.00812 0.12001
10 2PZ 0.32882 0.29947 0.01826 0.00612 0.00116
11 3 C 1S -0.04492 -0.01056 0.30270 -0.04648 -0.14460
12 2S 0.13042 -0.15726 0.08096 0.16208 0.22313
13 2PX -0.01416 0.01624 0.08731 -0.00469 0.28516
14 2PY -0.03326 0.03506 0.06483 -0.09723 -0.02458
15 2PZ 0.09776 0.09355 0.00858 -0.00995 0.00142
16 4 C 1S -0.09223 0.10933 0.03149 -0.15679 0.07910
17 2S 0.08484 -0.11546 -0.02600 0.11393 0.01849
18 2PX 0.05278 -0.05722 -0.10214 -0.04515 -0.13698
19 2PY -0.02857 0.02396 -0.11666 0.11516 -0.24766
20 2PZ -0.20835 -0.19583 -0.00650 -0.02385 0.00128
21 5 C 1S 0.05377 -0.05923 0.34208 -0.13704 -0.03277
22 2S 0.01950 -0.04358 0.00774 0.28078 -0.08203
23 2PX -0.10669 0.10429 0.04918 0.16829 0.09713
24 2PY -0.10555 0.08632 -0.00372 -0.00225 0.07843
25 2PZ -0.32680 -0.28768 -0.01658 -0.01731 -0.00064
26 6 H 1S -0.12288 0.11719 -0.06505 0.16655 -0.10548
27 7 H 1S 0.05977 -0.06675 -0.02299 -0.00425 -0.13612
28 8 H 1S -0.12528 0.11014 0.03162 0.17722 0.08272
29 9 C 1S -0.03461 -0.06923 0.30456 0.10510 -0.18975
30 2S -0.04410 0.03366 -0.00013 0.12020 -0.04967
31 2PX 0.09996 -0.08734 -0.19376 0.08527 -0.00720
32 2PY 0.01611 0.00216 0.04711 -0.10024 0.15951
33 2PZ 0.15814 0.09989 0.01239 0.00159 0.00332
34 10 C 1S 0.05998 -0.08713 0.01833 -0.07214 -0.01982
35 2S -0.01927 0.10385 0.07140 0.12287 0.07841
36 2PX -0.14442 0.15468 0.03089 0.04007 0.04177
37 2PY 0.03654 -0.02294 0.13749 -0.01058 -0.13144
38 2PZ 0.27121 0.19783 0.01757 0.01075 0.00359
39 11 H 1S -0.13995 0.17011 0.05144 0.05783 0.08970
40 12 H 1S -0.10102 0.09361 0.14038 -0.05157 0.02812
41 13 H 1S 0.06342 -0.03237 0.08903 0.03602 -0.09992
42 14 C 1S -0.03921 -0.00211 -0.30533 0.00891 0.19279
43 2S -0.03663 0.02136 -0.00686 0.12221 0.05641
44 2PX -0.11989 0.12778 -0.08126 -0.13280 0.02598
45 2PY -0.01743 -0.01415 0.02977 0.11406 0.18206
46 2PZ -0.09662 -0.12312 -0.01015 -0.01272 -0.00461
47 15 H 1S -0.11251 0.12166 -0.05036 -0.08797 -0.00408
48 16 C 1S 0.04397 -0.07619 -0.02516 -0.07017 0.02951
49 2S -0.00900 0.11658 -0.07878 0.10222 -0.05429
50 2PX 0.15161 -0.17604 -0.01839 -0.02027 0.00504
51 2PY -0.02824 0.00355 0.09665 0.03689 -0.16268
52 2PZ -0.20819 -0.22498 -0.01570 -0.01928 -0.00505
53 17 H 1S -0.14294 0.19316 -0.00783 0.03331 -0.05801
54 18 H 1S 0.06476 -0.02582 -0.08590 0.02178 0.11826
55 19 C 1S -0.05790 0.04969 -0.27399 -0.15037 0.15482
56 2S 0.12826 -0.11810 -0.15121 0.12361 -0.21839
57 2PX 0.02528 -0.04261 0.05676 0.01717 0.26086
58 2PY 0.05024 -0.04810 0.05701 0.10255 0.00960
59 2PZ -0.09605 -0.08168 -0.00691 -0.00115 -0.00090
60 20 H 1S 0.06336 -0.07136 -0.01136 -0.00711 0.11332
26 27 28 29 30
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S -0.03196 0.07178 0.07601 0.03041 0.07821
2 2S -0.00278 0.03764 -0.06541 -0.01225 -0.11395
3 2PX -0.06163 0.02713 -0.07211 0.01634 -0.09439
4 2PY 0.04648 -0.02828 0.00201 -0.01562 0.12066
5 2PZ -0.07043 -0.06151 0.01864 -0.41218 0.02294
6 2 C 1S -0.09511 -0.21404 0.03076 0.05526 -0.16081
7 2S -0.07328 -0.11849 -0.02727 0.02418 0.19904
8 2PX 0.03263 0.07484 0.07341 -0.02307 0.05725
9 2PY -0.17454 0.20517 0.04997 0.02288 0.02004
10 2PZ 0.01564 -0.03367 0.00422 -0.04590 0.00268
11 3 C 1S -0.02777 -0.12392 -0.39546 0.00878 0.15584
12 2S 0.04642 0.07424 0.16138 -0.00966 0.00155
13 2PX -0.06957 0.06953 -0.03292 0.00953 0.12295
14 2PY 0.19842 -0.09845 0.06317 -0.03245 -0.05151
15 2PZ 0.07347 0.01423 -0.00983 0.27142 -0.01485
16 4 C 1S -0.05716 0.02083 -0.13602 0.01198 -0.10093
17 2S 0.02109 0.06273 0.06172 -0.00436 0.10019
18 2PX 0.00634 -0.04791 -0.07329 -0.01688 -0.10086
19 2PY -0.07085 0.05266 0.01716 0.03412 0.14275
20 2PZ 0.07970 0.04958 -0.01765 0.42311 -0.02344
21 5 C 1S -0.02598 -0.21115 0.01724 0.04730 0.12192
22 2S -0.09164 -0.09383 0.09519 0.01575 -0.18493
23 2PX 0.02315 -0.05829 0.10629 0.02363 0.07780
24 2PY 0.22458 -0.21499 0.07284 -0.02967 0.00391
25 2PZ -0.02006 0.02908 -0.00388 0.06234 -0.00343
26 6 H 1S 0.05017 -0.17087 -0.07224 0.00707 0.03370
27 7 H 1S 0.11528 -0.04839 0.09502 -0.02336 -0.11808
28 8 H 1S 0.09964 -0.16208 0.11902 -0.00008 -0.02775
29 9 C 1S 0.10810 -0.06058 0.03114 -0.01371 0.14768
30 2S -0.16341 -0.11279 0.02663 0.04914 0.03423
31 2PX 0.24080 0.11562 0.04648 -0.02139 0.28496
32 2PY 0.09848 -0.15563 0.02923 -0.01996 -0.10685
33 2PZ 0.06512 0.00350 -0.01046 0.27746 -0.01592
34 10 C 1S -0.04130 -0.14482 -0.06182 0.01949 -0.01941
35 2S 0.00349 0.09403 0.07193 -0.01231 -0.04198
36 2PX -0.01525 0.17188 -0.26220 -0.03258 -0.09262
37 2PY -0.19989 0.03451 0.16812 0.02845 -0.10783
38 2PZ 0.04575 -0.01539 -0.00566 0.16925 -0.01003
39 11 H 1S 0.00392 0.12483 -0.20476 -0.03262 -0.10866
40 12 H 1S -0.20090 -0.14378 -0.06495 0.01987 -0.24744
41 13 H 1S -0.12758 0.02864 0.21545 0.02579 -0.03211
42 14 C 1S 0.05581 -0.09120 -0.09198 -0.02531 -0.25102
43 2S -0.15551 -0.10218 0.07115 0.05397 -0.00938
44 2PX -0.22033 -0.06959 0.13030 0.05885 0.30033
45 2PY -0.08147 0.14573 0.01128 0.00751 -0.09769
46 2PZ -0.02825 -0.02243 0.01213 -0.29408 0.01666
47 15 H 1S -0.17401 -0.08877 0.15247 0.05371 0.26220
48 16 C 1S -0.02163 -0.12495 0.11912 0.02230 0.01930
49 2S -0.03044 0.07263 -0.11991 -0.00771 0.01545
50 2PX -0.03791 -0.25457 -0.17737 0.02286 -0.06527
51 2PY 0.23164 0.02065 0.13217 -0.03992 -0.11988
52 2PZ -0.00648 -0.00295 0.00730 -0.19079 0.01099
53 17 H 1S 0.03862 0.19651 0.13201 -0.01991 0.07888
54 18 H 1S -0.17495 -0.04418 -0.18885 0.02862 0.04053
55 19 C 1S 0.02823 0.00194 0.40575 -0.00079 -0.16562
56 2S -0.04625 0.04042 -0.17008 0.00117 -0.00421
57 2PX 0.12582 -0.10923 -0.02501 -0.01237 0.12324
58 2PY -0.19718 0.13942 0.07372 0.03397 -0.02518
59 2PZ -0.07806 -0.01872 0.01016 -0.25495 0.01410
60 20 H 1S 0.12639 -0.09903 -0.09824 -0.02117 0.10715
31 32 33 34 35
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S 0.11116 0.40090 -0.17763 -0.04647 -0.51679
2 2S 0.09248 -0.08769 0.04033 0.02363 -0.06538
3 2PX -0.06550 0.06120 0.08303 0.04853 0.02801
4 2PY 0.20267 -0.19958 0.13493 -0.17450 -0.05145
5 2PZ -0.01229 0.02908 -0.00563 0.00186 0.00053
6 2 C 1S 0.13841 0.21741 -0.15516 -0.12444 0.27995
7 2S 0.05869 -0.08680 0.09345 -0.08252 -0.10976
8 2PX 0.14465 -0.11545 0.05861 -0.11375 0.00417
9 2PY -0.05118 0.11268 0.27658 -0.12461 0.02840
10 2PZ -0.00353 0.00928 -0.00103 0.00335 0.00046
11 3 C 1S -0.02118 0.02796 -0.26113 -0.32168 0.04656
12 2S 0.05213 -0.04920 0.00181 -0.03280 -0.07570
13 2PX 0.04410 -0.04764 0.07110 -0.02244 0.04076
14 2PY 0.09180 -0.12467 -0.26151 0.09301 0.00842
15 2PZ 0.00585 -0.01486 0.00284 0.00327 0.00104
16 4 C 1S 0.07336 0.37873 -0.07302 -0.25944 -0.48077
17 2S 0.11621 -0.08104 -0.04266 -0.04854 -0.02597
18 2PX 0.05213 -0.05272 0.06591 0.02784 -0.08064
19 2PY -0.15379 0.20874 0.12482 -0.15790 0.08696
20 2PZ 0.01225 -0.02974 0.00504 0.00149 0.00148
21 5 C 1S 0.14726 0.28165 0.18144 0.21161 0.12380
22 2S 0.02916 -0.10060 -0.12232 0.03526 -0.10124
23 2PX -0.13401 0.11956 0.04099 -0.10879 0.04369
24 2PY 0.05313 -0.07209 0.25261 -0.12124 -0.05702
25 2PZ 0.00298 -0.00977 0.00032 0.00108 0.00118
26 6 H 1S -0.01848 -0.04947 -0.13716 0.09705 -0.05831
27 7 H 1S 0.03929 -0.04677 -0.10805 0.03598 -0.06686
28 8 H 1S -0.02450 -0.03305 0.11019 -0.10781 -0.04365
29 9 C 1S 0.50705 0.26440 0.15535 0.38593 0.10465
30 2S -0.09910 0.05508 -0.00513 -0.10054 0.02097
31 2PX -0.02815 0.16132 -0.12481 0.04411 0.06290
32 2PY 0.05441 -0.10639 -0.14078 0.09709 -0.06851
33 2PZ 0.00887 -0.01232 0.00470 -0.00210 -0.00025
34 10 C 1S 0.00115 -0.03028 -0.01476 -0.04302 -0.09149
35 2S 0.12711 0.02322 -0.10502 -0.00619 0.05201
36 2PX 0.08887 -0.05616 0.13885 0.09556 -0.04986
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38 2PZ 0.00584 -0.00314 0.00364 -0.00278 -0.00079
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36 37 38 39 40
Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
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41 42 43 44 45
Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
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Eigenvalues -- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
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Eigenvalues -- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
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Eigenvalues -- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
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17 2S -0.10343 -0.13698 0.05516 0.06425 0.00836
18 2PX -0.00368 -0.33761 0.33204 -0.04916 -0.05377
19 2PY -0.46147 0.04556 0.22732 -0.11668 0.13545
20 2PZ -0.02970 -0.28975 -0.00663 0.33709 0.16161
21 5 C 1S -0.05775 -0.02480 0.00313 -0.00413 -0.01463
22 2S 0.37014 0.16567 -0.01939 0.01660 0.10145
23 2PX 0.35894 -0.36321 0.31692 0.10100 -0.14688
24 2PY 0.15681 -0.07649 0.15099 0.05612 -0.22841
25 2PZ -0.04215 0.04151 0.00219 -0.58129 -0.18245
26 6 H 1S -0.56299 0.15935 0.38464 -0.13578 0.17685
27 7 H 1S 0.16677 0.39714 0.35035 0.17416 0.01149
28 8 H 1S -0.51555 0.20121 -0.38901 -0.08192 0.16496
29 9 C 1S -0.06281 -0.02049 -0.00179 0.03749 -0.03618
30 2S 0.39364 0.10126 0.05232 -0.25202 0.24467
31 2PX 0.21686 -0.15712 0.11223 0.01805 -0.08954
32 2PY -0.23710 -0.01509 0.26886 -0.20699 0.25191
33 2PZ 0.00266 0.43737 0.00164 -0.06958 -0.63134
34 10 C 1S 0.04698 0.02228 0.01886 -0.03898 0.02063
35 2S -0.30386 -0.13179 -0.14516 0.25952 -0.14729
36 2PX -0.37489 -0.24301 0.04321 0.02460 0.07117
37 2PY 0.32675 -0.01195 0.27546 -0.19955 0.16889
38 2PZ 0.00746 -0.34068 0.00071 -0.01855 0.56290
39 11 H 1S 0.53408 0.29147 0.10373 -0.19994 0.06002
40 12 H 1S -0.04649 -0.27340 0.04414 0.19107 -0.26608
41 13 H 1S -0.20592 -0.00415 -0.17163 0.06631 -0.08034
42 14 C 1S -0.06582 -0.00626 -0.03370 0.00700 -0.01194
43 2S 0.45730 0.02894 0.16506 -0.02866 0.07731
44 2PX -0.05686 0.30217 0.09986 -0.14193 0.14219
45 2PY -0.12461 -0.13517 0.31605 0.03143 -0.17434
46 2PZ 0.06244 -0.37310 0.00304 -0.29455 -0.13564
47 15 H 1S -0.18202 -0.32359 -0.14149 0.17802 -0.21558
48 16 C 1S 0.00600 -0.00670 0.01084 -0.03383 0.02001
49 2S -0.06757 0.04991 -0.04307 0.19732 -0.12808
50 2PX -0.17195 0.01633 -0.01199 -0.38871 0.10444
51 2PY -0.34289 0.07028 0.34720 0.11161 -0.08590
52 2PZ -0.04286 0.28491 -0.00058 0.25483 0.12871
53 17 H 1S -0.02885 0.01574 -0.06923 -0.48252 0.19591
54 18 H 1S -0.22803 -0.00686 0.35423 0.12373 -0.06806
55 19 C 1S 0.00436 0.01933 0.01174 0.04950 -0.00016
56 2S -0.02326 -0.10552 -0.08353 -0.31486 0.00175
57 2PX 0.16881 0.03235 0.50199 -0.11357 0.08762
58 2PY -0.17299 -0.02678 0.27959 0.17828 -0.22445
59 2PZ 0.07643 -0.03331 0.00428 0.43917 0.16383
60 20 H 1S -0.16881 0.06107 -0.33416 0.29106 -0.11938
Beta Natural Orbital Coefficients:
1 2 3 4 5
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S 0.10652 -0.06879 0.04292 0.13142 0.04126
2 2S 0.13804 0.01197 -0.01121 -0.19327 -0.24485
3 2PX -0.01519 -0.03156 -0.02587 0.03499 0.04759
4 2PY -0.03514 0.04535 -0.05512 0.03253 0.08419
5 2PZ 0.00127 0.00226 -0.02503 -0.03374 0.01203
6 2 C 1S 0.53446 0.56067 -0.06916 0.30633 0.03020
7 2S 0.11978 -0.05320 0.02388 -0.20929 -0.00363
8 2PX 0.02720 0.07453 -0.00765 -0.05609 -0.05288
9 2PY 0.02038 -0.06739 -0.00641 -0.09864 0.14167
10 2PZ -0.00124 0.00493 -0.02161 -0.02990 -0.00104
11 3 C 1S -0.08079 -0.22013 -0.14934 -0.00268 -0.18898
12 2S 0.02450 -0.06080 -0.02905 -0.17646 0.36122
13 2PX -0.02635 -0.00205 0.08773 0.01219 0.08505
14 2PY -0.05264 0.09540 -0.00726 0.12299 0.04424
15 2PZ -0.00188 0.00566 -0.02088 -0.02372 -0.02663
16 4 C 1S -0.10312 -0.07157 -0.00892 -0.12347 -0.05659
17 2S -0.14288 0.03876 -0.02241 0.21072 0.05262
18 2PX 0.00178 0.02599 -0.06378 0.03433 -0.18101
19 2PY -0.02455 -0.06069 -0.04882 0.04465 -0.16065
20 2PZ -0.00044 0.00410 -0.02325 -0.01692 -0.05840
21 5 C 1S -0.51066 0.48735 -0.18576 -0.39642 0.06204
22 2S -0.11311 -0.01615 -0.02379 0.23247 -0.28855
23 2PX 0.02143 -0.07604 0.04100 -0.04687 -0.03702
24 2PY 0.02506 0.03632 -0.04436 -0.10648 0.02827
25 2PZ -0.00070 0.01120 -0.01845 -0.01848 -0.03489
26 6 H 1S -0.00451 -0.03448 0.02173 0.01622 -0.02254
27 7 H 1S 0.01833 0.02583 -0.07573 -0.03520 0.06538
28 8 H 1S 0.00152 -0.04083 -0.00302 -0.00617 -0.07541
29 9 C 1S 0.03767 -0.31133 0.07012 -0.01511 0.01019
30 2S -0.10428 -0.08592 0.02566 0.26294 0.08449
31 2PX -0.05374 -0.03087 -0.14616 -0.00461 -0.15993
32 2PY 0.03137 0.02499 0.01318 -0.02582 0.09300
33 2PZ 0.00219 -0.00862 -0.01508 -0.00089 -0.05627
34 10 C 1S 0.23064 -0.11735 -0.41895 0.04790 -0.04587
35 2S -0.02557 -0.00506 -0.22146 0.04531 0.11667
36 2PX -0.01279 0.00811 -0.09435 -0.05163 -0.00885
37 2PY 0.06762 0.03268 0.06057 -0.06137 0.05932
38 2PZ 0.00197 -0.00800 -0.00800 0.00225 -0.03370
39 11 H 1S -0.02655 0.00769 -0.12845 -0.01878 0.04871
40 12 H 1S 0.01122 0.01278 0.09861 0.07398 0.15306
41 13 H 1S 0.03448 0.01627 -0.00249 -0.01696 0.05949
42 14 C 1S -0.05968 -0.30122 0.08688 0.06503 0.08274
43 2S 0.11113 -0.12749 0.01515 -0.25176 -0.16722
44 2PX -0.05658 -0.03269 -0.13286 -0.01161 0.06912
45 2PY 0.03190 -0.02134 0.01143 -0.00878 -0.08272
46 2PZ 0.00404 -0.01060 -0.01701 -0.01908 0.01995
47 15 H 1S -0.00895 -0.04022 -0.08553 -0.08165 0.01069
48 16 C 1S -0.22593 0.09392 0.40542 -0.03970 0.04063
49 2S 0.02487 0.09603 0.19370 -0.06224 -0.11547
50 2PX -0.01340 -0.05948 -0.07608 -0.04794 0.00637
51 2PY 0.07337 -0.01610 0.07053 -0.06021 -0.00763
52 2PZ 0.00307 -0.00929 -0.00920 -0.00885 0.01259
53 17 H 1S 0.02706 0.07127 0.10841 0.00856 -0.03420
54 18 H 1S -0.03864 0.02253 -0.00889 0.01394 -0.04375
55 19 C 1S 0.07933 -0.12885 0.24638 0.01567 0.13960
56 2S -0.03712 0.00976 0.05816 0.18192 -0.11676
57 2PX -0.01196 0.03784 0.06472 0.00132 0.04997
58 2PY -0.04606 -0.07111 0.02853 0.14113 -0.11405
59 2PZ -0.00010 0.01059 -0.01902 -0.02458 -0.00912
60 20 H 1S -0.01185 0.06563 0.04849 0.02148 0.03375
6 7 8 9 10
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S -0.04219 -0.05615 0.03878 -0.00424 -0.01745
2 2S 0.01393 -0.05032 0.05528 -0.00467 0.03721
3 2PX 0.20582 0.05150 0.17064 -0.01249 -0.14556
4 2PY 0.16600 -0.07241 0.03569 -0.10702 0.01896
5 2PZ -0.01165 -0.04379 -0.04480 -0.00740 -0.10731
6 2 C 1S 0.07423 0.15911 -0.11472 -0.10831 -0.03054
7 2S -0.31027 -0.01572 -0.03092 -0.06077 0.01775
8 2PX 0.01648 -0.00923 -0.13626 0.02592 0.13806
9 2PY -0.00247 0.08725 0.00822 0.02274 -0.03685
10 2PZ -0.00020 -0.11167 -0.12379 0.02507 -0.23366
11 3 C 1S 0.15127 0.38543 0.03809 0.10997 -0.16185
12 2S -0.05266 -0.04096 -0.02967 -0.00303 0.04134
13 2PX -0.04195 0.23883 0.14281 0.12198 -0.19070
14 2PY 0.12664 -0.06877 0.00729 -0.00300 0.02645
15 2PZ -0.01858 -0.12119 -0.12831 0.03400 -0.23574
16 4 C 1S 0.03392 0.06115 0.01620 0.03616 -0.00142
17 2S -0.23539 0.08398 -0.04916 -0.02442 -0.01695
18 2PX -0.08388 -0.01391 -0.17122 -0.00706 0.13924
19 2PY -0.10664 -0.08459 -0.01739 -0.13619 0.00491
20 2PZ -0.06311 -0.06767 -0.05399 0.01612 -0.10882
21 5 C 1S -0.01775 -0.18269 0.10786 0.19829 0.09077
22 2S -0.05501 0.01353 -0.01095 0.06834 0.02609
23 2PX 0.04604 0.03436 0.13997 0.04489 -0.13281
24 2PY -0.15100 0.08536 -0.05227 0.08397 -0.01372
25 2PZ -0.02215 -0.13025 -0.15398 0.03742 -0.23060
26 6 H 1S -0.08029 -0.03979 0.10197 -0.04393 -0.07871
27 7 H 1S 0.04855 -0.21768 -0.14559 -0.08738 0.19518
28 8 H 1S -0.04097 0.08061 0.08223 0.08294 -0.10291
29 9 C 1S 0.09958 0.03635 -0.20041 0.23194 0.11771
30 2S -0.16388 -0.10110 -0.00077 0.03164 0.01717
31 2PX -0.08339 -0.02742 0.02398 -0.21974 -0.04826
32 2PY 0.09129 -0.01859 0.03168 0.10463 0.02072
33 2PZ -0.09556 0.11143 0.17369 -0.04405 0.23508
34 10 C 1S 0.04957 -0.22092 0.10925 0.30618 0.12836
35 2S -0.04610 0.09401 0.00145 -0.12683 -0.06232
36 2PX 0.00869 0.13058 -0.18028 -0.09173 0.02285
37 2PY 0.03460 0.05681 0.07137 0.06611 -0.03214
38 2PZ -0.06598 0.10693 0.15567 -0.04051 0.21784
39 11 H 1S -0.00241 0.13615 -0.15572 -0.09288 0.00413
40 12 H 1S 0.02182 -0.00714 -0.05350 0.17943 0.06571
41 13 H 1S -0.00918 0.03817 0.09991 0.00202 -0.05749
42 14 C 1S 0.02639 -0.14457 -0.17370 -0.08583 0.17833
43 2S 0.05662 0.05997 -0.07725 -0.00771 0.02128
44 2PX 0.18449 -0.04710 -0.07749 -0.22822 0.06403
45 2PY -0.09004 0.00366 0.03312 0.03570 -0.00533
46 2PZ -0.03985 0.13727 0.18361 -0.06950 0.23673
47 15 H 1S 0.15824 -0.03642 -0.11065 -0.16532 0.08587
48 16 C 1S -0.01940 0.21174 -0.21721 -0.36547 -0.00272
49 2S 0.08122 -0.06392 0.08961 0.06916 -0.02531
50 2PX 0.01278 0.14785 0.00138 -0.04310 -0.10903
51 2PY -0.07922 0.00774 -0.04947 0.14097 0.04715
52 2PZ -0.03219 0.12273 0.16211 -0.05598 0.21878
53 17 H 1S 0.03260 -0.15022 0.01637 0.05461 0.09280
54 18 H 1S 0.06172 0.01525 0.07686 -0.06547 -0.07839
55 19 C 1S -0.17504 -0.29423 0.22234 -0.18543 -0.05204
56 2S 0.33237 -0.00148 -0.04306 0.05531 0.06202
57 2PX -0.10056 0.12657 -0.26746 0.19655 0.11717
58 2PY -0.05119 -0.06739 0.02420 -0.06878 0.00726
59 2PZ -0.00300 -0.12234 -0.15174 0.02920 -0.23159
60 20 H 1S 0.04545 0.10683 -0.25463 0.17758 0.13739
11 12 13 14 15
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S -0.04866 -0.00666 0.03572 0.08379 0.03035
2 2S 0.24925 -0.02753 -0.05011 -0.07426 -0.05296
3 2PX -0.01438 -0.08363 -0.12111 0.02277 0.10592
4 2PY 0.16688 -0.13485 -0.00367 0.05332 -0.03707
5 2PZ 0.00593 -0.01890 -0.08833 0.17748 -0.12394
6 2 C 1S -0.16272 -0.18408 -0.13879 -0.00029 0.05790
7 2S -0.07816 -0.09673 0.17021 -0.01958 -0.05367
8 2PX 0.16112 0.07494 0.02739 -0.00218 -0.17531
9 2PY -0.17742 0.01662 -0.09537 0.00209 -0.21306
10 2PZ 0.00805 -0.02374 -0.06933 0.13175 -0.09156
11 3 C 1S 0.00845 0.21868 -0.17618 -0.19465 -0.01124
12 2S -0.04541 -0.09381 -0.16850 -0.05772 0.00053
13 2PX 0.12399 -0.06166 0.20925 0.09030 -0.12766
14 2PY 0.23592 -0.03186 -0.00463 0.02151 0.20512
15 2PZ 0.00672 -0.00122 -0.09194 0.18089 -0.05365
16 4 C 1S -0.05166 -0.03476 -0.07346 -0.00089 0.07299
17 2S 0.23217 0.00216 0.05855 0.04043 0.06564
18 2PX 0.00923 0.05402 -0.09589 -0.09653 -0.11756
19 2PY -0.18454 0.09852 -0.01083 0.03414 0.11858
20 2PZ 0.00203 0.04278 -0.15246 0.31674 -0.02064
21 5 C 1S -0.14194 -0.12092 0.11515 0.03952 -0.00865
22 2S -0.08676 -0.09101 -0.10857 -0.11269 -0.06580
23 2PX -0.16395 -0.06067 0.02338 0.05363 0.18304
24 2PY 0.16858 0.00332 -0.10265 -0.00883 0.27059
25 2PZ 0.01294 0.04686 -0.07705 0.15815 -0.03040
26 6 H 1S 0.01148 -0.10508 0.09307 0.00071 0.18392
27 7 H 1S -0.02139 0.01175 -0.20887 -0.08422 0.10314
28 8 H 1S 0.00234 -0.08569 -0.07700 -0.00766 0.21282
29 9 C 1S 0.15462 -0.23513 -0.27334 -0.00035 0.01794
30 2S -0.20723 -0.02519 -0.05329 -0.01295 -0.08827
31 2PX 0.03405 -0.15305 0.02307 -0.02547 0.00171
32 2PY 0.02361 -0.14081 -0.06288 -0.08942 -0.12982
33 2PZ -0.01501 0.03773 -0.17244 0.36945 0.00999
34 10 C 1S -0.05968 0.43311 0.13094 0.04246 -0.04552
35 2S 0.08500 -0.03607 0.08492 -0.02767 -0.17778
36 2PX 0.12029 0.13235 0.08870 0.08675 0.02294
37 2PY 0.01134 0.12862 0.02289 0.01519 0.02804
38 2PZ -0.01278 0.02187 -0.11194 0.24183 0.01008
39 11 H 1S 0.12562 0.06963 0.08101 0.05442 -0.04114
40 12 H 1S -0.07051 0.10129 -0.04425 -0.00100 -0.05510
41 13 H 1S -0.00178 0.03792 0.01922 -0.01826 -0.02804
42 14 C 1S 0.15913 -0.26786 0.18567 0.12381 0.03203
43 2S -0.20932 -0.05500 0.04506 0.00289 -0.04499
44 2PX -0.05124 0.07345 0.01444 0.00354 0.06359
45 2PY -0.00006 0.14282 -0.06516 -0.09954 -0.00867
46 2PZ -0.01077 -0.02898 -0.10302 0.21869 -0.10179
47 15 H 1S -0.08476 0.03519 0.03624 0.01036 0.02487
48 16 C 1S -0.09149 0.28355 -0.10733 -0.10335 -0.12517
49 2S 0.07437 0.05429 -0.09205 0.05380 -0.02524
50 2PX -0.14559 -0.14690 0.10105 0.08645 0.03472
51 2PY 0.00517 -0.12988 0.02322 -0.01534 -0.07141
52 2PZ -0.01032 -0.01931 -0.07015 0.15092 -0.05800
53 17 H 1S 0.14242 0.10217 -0.09436 -0.04492 -0.02769
54 18 H 1S -0.02011 0.07328 -0.01801 0.04579 0.05208
55 19 C 1S 0.03313 0.21037 0.24435 0.06916 0.05110
56 2S -0.05127 -0.12828 0.15017 0.13154 -0.07097
57 2PX -0.12412 0.11769 0.17547 0.10303 0.11320
58 2PY -0.23313 0.03489 0.03438 -0.06050 -0.21094
59 2PZ 0.01444 0.02430 -0.05294 0.10581 -0.06786
60 20 H 1S -0.02484 0.04063 0.16918 0.12663 0.07414
16 17 18 19 20
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S 0.00827 -0.07867 -0.01814 0.06455 -0.37107
2 2S 0.13165 -0.10467 0.00418 0.05197 -0.17492
3 2PX 0.01734 -0.13038 0.02338 -0.06764 -0.02419
4 2PY -0.11211 0.19748 0.00652 0.01697 -0.18045
5 2PZ 0.02894 -0.04177 -0.39723 0.05365 0.03486
6 2 C 1S -0.07791 -0.06617 0.00544 -0.16205 0.09272
7 2S 0.04735 0.03982 0.02541 0.21155 -0.03433
8 2PX -0.08852 0.09988 0.00310 -0.00681 -0.13171
9 2PY -0.21007 -0.10738 0.09752 0.03529 -0.12998
10 2PZ 0.04079 0.01927 -0.11110 0.04232 -0.11683
11 3 C 1S 0.16115 0.30933 -0.05222 0.01888 -0.02847
12 2S -0.07244 -0.03655 0.09391 0.28811 0.06425
13 2PX -0.08301 -0.03109 0.03858 -0.09591 0.03134
14 2PY 0.08725 0.07237 -0.05939 -0.03069 0.11789
15 2PZ 0.06526 0.06162 0.12966 0.01573 -0.12189
16 4 C 1S 0.02965 -0.11108 0.06136 -0.04743 0.36875
17 2S -0.16499 -0.06638 0.02057 0.07880 0.08778
18 2PX 0.01736 0.13753 -0.01493 0.03789 0.01107
19 2PY -0.09690 -0.15067 -0.02565 -0.04518 -0.22211
20 2PZ 0.09694 0.07487 0.26238 -0.01917 0.02064
21 5 C 1S 0.01344 -0.10053 -0.00808 -0.15935 -0.12027
22 2S -0.02135 0.07710 -0.01267 0.24768 0.02818
23 2PX -0.00109 -0.08554 -0.02609 0.01201 -0.13109
24 2PY -0.03743 0.14351 -0.07738 -0.04175 -0.13402
25 2PZ 0.04829 -0.00053 0.02814 -0.00798 0.15238
26 6 H 1S 0.16575 0.02313 -0.03949 0.03639 0.12679
27 7 H 1S 0.05223 0.05895 -0.01105 0.15600 0.02697
28 8 H 1S -0.03409 0.06350 -0.05500 0.05294 -0.13224
29 9 C 1S -0.12428 -0.20376 -0.03538 -0.07265 0.01174
30 2S -0.00087 -0.00052 -0.01527 -0.18729 -0.17397
31 2PX 0.00509 -0.03124 0.02660 -0.05049 0.07598
32 2PY 0.21829 0.20145 0.00280 -0.06324 0.13735
33 2PZ 0.09524 0.08358 0.28095 -0.03413 0.02195
34 10 C 1S -0.21815 -0.00260 -0.02383 -0.09318 0.11751
35 2S 0.23195 -0.11192 0.05066 -0.02643 -0.00006
36 2PX -0.13903 -0.06485 -0.00872 0.05906 -0.06214
37 2PY 0.04455 -0.17978 0.02207 0.14558 -0.05644
38 2PZ 0.05842 0.05150 0.16528 -0.02308 0.01684
39 11 H 1S -0.02690 -0.03738 0.00050 0.01856 -0.05007
40 12 H 1S 0.02419 0.08568 -0.02858 -0.02454 -0.09035
41 13 H 1S 0.12963 -0.16940 0.03622 0.08549 -0.03908
42 14 C 1S 0.03447 -0.23172 0.07294 -0.14146 0.04930
43 2S -0.09337 0.02290 -0.00625 -0.15022 0.10008
44 2PX 0.05203 0.02860 -0.00872 -0.00489 -0.02534
45 2PY 0.20884 -0.28324 0.01898 0.02131 0.04398
46 2PZ 0.02162 -0.04274 -0.43310 0.04466 0.03765
47 15 H 1S -0.01166 0.09571 -0.01758 -0.05692 0.00275
48 16 C 1S 0.19955 -0.02895 -0.02322 -0.16775 -0.06962
49 2S -0.31886 -0.03152 0.03657 0.07681 0.08489
50 2PX -0.11330 0.14179 -0.01409 0.03041 0.01101
51 2PY 0.00072 0.16109 -0.02808 -0.18054 -0.04066
52 2PZ 0.01412 -0.02399 -0.26550 0.02502 0.02188
53 17 H 1S -0.01642 -0.07173 0.01408 -0.02779 0.01308
54 18 H 1S -0.12046 -0.11586 0.03049 0.17247 0.07364
55 19 C 1S -0.02650 0.34840 -0.09517 0.02325 0.03569
56 2S 0.11140 -0.05220 0.04885 0.22823 -0.05703
57 2PX 0.07372 0.00614 -0.02687 0.08942 0.05582
58 2PY -0.04044 -0.07212 0.03500 0.07805 0.13004
59 2PZ 0.02321 -0.04310 -0.21179 0.01858 0.15711
60 20 H 1S 0.09071 0.03504 -0.00899 0.12008 -0.00630
21 22 23 24 25
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S -0.25490 -0.12763 0.18117 -0.04150 0.17260
2 2S -0.11605 0.15036 -0.06561 -0.04872 -0.10727
3 2PX 0.05470 0.07133 -0.11410 -0.16196 -0.05715
4 2PY 0.09723 -0.09823 -0.15177 0.17774 -0.03955
5 2PZ 0.04196 0.03294 0.01104 0.01459 0.04321
6 2 C 1S 0.02198 0.06391 -0.01422 -0.02876 0.00631
7 2S -0.02103 0.00574 -0.03009 0.24904 -0.10078
8 2PX -0.02294 -0.01480 -0.03144 0.07752 0.09967
9 2PY 0.09986 -0.02854 -0.15382 -0.11216 0.09936
10 2PZ 0.29267 0.21630 0.27650 0.00492 0.02031
11 3 C 1S -0.07899 0.00666 0.05429 0.30086 0.10492
12 2S -0.02246 -0.00614 0.03393 -0.03263 0.10851
13 2PX -0.06785 0.07390 0.01207 0.08098 0.07798
14 2PY -0.10611 0.03854 0.14661 0.04622 0.01484
15 2PZ 0.26269 0.20132 0.26596 0.00157 0.00563
16 4 C 1S 0.28734 0.21124 -0.22696 0.02965 -0.17480
17 2S -0.01589 0.21794 -0.07234 0.10404 0.04395
18 2PX 0.10544 -0.01223 -0.09849 -0.18091 -0.02808
19 2PY 0.08832 -0.02309 -0.13216 0.15950 -0.04112
20 2PZ -0.03893 -0.00713 -0.01613 0.00545 0.00308
21 5 C 1S -0.08451 -0.01514 0.03788 0.03037 -0.09882
22 2S 0.00065 0.05183 -0.05938 -0.22662 0.08501
23 2PX 0.00756 -0.09458 -0.00039 0.06596 0.08541
24 2PY 0.09734 -0.01463 -0.14260 -0.12778 0.07522
25 2PZ -0.27817 -0.18403 -0.29137 0.01262 0.01855
26 6 H 1S -0.04304 0.03145 0.07342 0.10830 -0.13514
27 7 H 1S 0.01489 -0.04326 0.03375 -0.07664 -0.01675
28 8 H 1S 0.03645 -0.03772 -0.08500 -0.10982 0.10977
29 9 C 1S 0.00996 -0.19697 0.11130 0.10782 -0.51655
30 2S -0.12742 0.18709 -0.07112 0.13578 -0.01966
31 2PX 0.13424 -0.18994 0.04425 0.14005 0.08613
32 2PY -0.02655 -0.05230 0.08498 -0.12848 0.06056
33 2PZ -0.05540 -0.02461 -0.00458 0.00074 -0.00683
34 10 C 1S 0.14506 -0.09312 0.03808 0.02842 -0.08076
35 2S 0.05381 -0.07124 -0.01863 -0.05555 -0.01224
36 2PX -0.10486 0.02865 0.07433 -0.14936 -0.15027
37 2PY 0.11539 0.02678 -0.16468 0.00590 -0.02342
38 2PZ -0.04100 -0.02133 -0.00458 -0.00015 -0.00521
39 11 H 1S -0.10495 0.01874 0.07342 -0.16755 -0.12168
40 12 H 1S -0.15559 0.19563 -0.03252 -0.12831 -0.06618
41 13 H 1S 0.14519 -0.02064 -0.15870 0.04878 0.02452
42 14 C 1S 0.10356 -0.13329 0.02130 -0.17385 0.41623
43 2S -0.11273 0.27515 -0.02984 -0.08323 0.03248
44 2PX -0.06522 0.17438 -0.07842 0.15077 0.09952
45 2PY -0.07930 0.12142 0.04971 -0.13258 0.03478
46 2PZ 0.03152 0.01832 0.02419 0.01064 0.03661
47 15 H 1S -0.06096 0.19483 -0.08288 0.15436 0.09543
48 16 C 1S 0.11643 -0.16083 -0.00108 -0.02429 -0.14076
49 2S 0.01590 -0.05268 0.07448 0.06089 0.04918
50 2PX -0.05994 -0.04926 0.06487 -0.14598 -0.18902
51 2PY 0.11739 -0.02658 -0.11907 0.03143 -0.00305
52 2PZ 0.02047 0.01096 0.02195 0.00567 0.02089
53 17 H 1S 0.06204 0.03910 -0.05586 0.17263 0.17422
54 18 H 1S -0.10636 -0.00953 0.14629 -0.06697 -0.03692
55 19 C 1S 0.07847 0.07307 -0.12866 -0.26241 -0.17464
56 2S 0.08166 -0.01228 -0.11017 0.09355 -0.13267
57 2PX 0.04481 -0.06597 0.05968 0.05702 0.09880
58 2PY -0.09247 -0.01137 0.15089 0.03707 0.04779
59 2PZ -0.24805 -0.16899 -0.28094 0.01591 0.03309
60 20 H 1S 0.07868 -0.04829 -0.02801 0.08152 0.02447
26 27 28 29 30
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000
1 1 C 1S 0.50088 0.04529 -0.08866 0.20675 0.27305
2 2S 0.12061 -0.08242 -0.02784 -0.05672 -0.04723
3 2PX 0.01082 -0.09963 -0.06131 -0.16905 -0.13088
4 2PY 0.00946 -0.05790 0.11838 0.04983 -0.01363
5 2PZ 0.01089 -0.01465 0.00988 -0.00526 -0.00668
6 2 C 1S 0.12385 0.07938 0.08927 -0.01956 -0.12266
7 2S -0.04233 -0.06939 0.06462 0.09961 -0.19539
8 2PX 0.04477 0.08654 -0.03955 0.12131 0.12213
9 2PY -0.01588 -0.03822 -0.16135 -0.03016 -0.02885
10 2PZ 0.00193 0.01370 0.02032 0.01237 -0.01205
11 3 C 1S 0.06996 -0.14772 0.26009 -0.03488 -0.09921
12 2S 0.11647 0.07039 -0.10262 -0.23471 -0.01374
13 2PX 0.02837 0.10579 -0.09955 0.00988 -0.13465
14 2PY 0.09728 0.14453 0.08514 -0.09792 0.10825
15 2PZ -0.00381 0.03300 0.02609 0.01355 -0.01392
16 4 C 1S 0.33588 -0.23403 -0.07548 0.26727 0.32146
17 2S 0.12793 0.09602 0.02598 -0.09462 -0.02509
18 2PX -0.05038 -0.10945 -0.00805 0.19097 -0.05178
19 2PY -0.05790 -0.09867 0.06163 -0.04211 0.07912
20 2PZ -0.00518 0.03850 0.02583 -0.00214 -0.01194
21 5 C 1S 0.10442 0.05054 0.08282 -0.00802 -0.12829
22 2S -0.00874 0.21129 0.09864 0.01834 -0.07356
23 2PX -0.00639 0.12826 -0.02874 -0.10244 0.00661
24 2PY 0.02461 0.01184 -0.04922 0.09350 -0.13068
25 2PZ 0.01818 0.00553 0.01277 -0.00997 -0.00323
26 6 H 1S -0.03338 -0.04450 0.12494 -0.03890 -0.13466
27 7 H 1S 0.03895 -0.01933 0.05460 -0.07269 0.13001
28 8 H 1S 0.00751 0.15107 -0.00727 -0.02404 -0.09709
29 9 C 1S -0.03985 0.40848 -0.06415 0.19011 -0.13898
30 2S -0.00917 -0.20621 -0.05796 -0.05265 -0.05404
31 2PX 0.07875 0.04142 -0.25184 -0.10294 0.01560
32 2PY 0.04024 -0.02180 -0.14327 0.09718 -0.07116
33 2PZ -0.02341 0.03731 0.01677 -0.00998 -0.00922
34 10 C 1S 0.35128 0.06015 0.11968 -0.12710 -0.28865
35 2S -0.08645 0.07011 -0.02878 -0.03933 0.08749
36 2PX -0.14034 -0.04007 0.07669 -0.12219 0.03331
37 2PY -0.06166 0.17239 0.28785 0.14245 0.11008
38 2PZ -0.01793 0.02196 0.00836 -0.00817 -0.00511
39 11 H 1S -0.14332 -0.04129 0.02445 -0.11105 0.03031
40 12 H 1S -0.06894 -0.13230 0.13975 0.07001 -0.04417
41 13 H 1S -0.03994 0.16207 0.17166 0.11657 0.11213
42 14 C 1S 0.08819 -0.18677 0.40869 0.10598 -0.29555
43 2S 0.01158 0.16159 -0.00692 -0.14532 0.09772
44 2PX -0.04441 0.18485 -0.08991 0.19194 -0.14383
45 2PY -0.00909 0.01407 -0.15598 -0.03219 -0.10682
46 2PZ -0.00600 -0.02024 -0.00051 -0.01339 -0.00352
47 15 H 1S -0.04641 0.21157 -0.05280 0.09650 -0.03882
48 16 C 1S 0.38967 0.15224 0.11552 -0.14230 -0.23604
49 2S -0.07063 -0.14375 0.00226 -0.01462 -0.02912
50 2PX 0.13963 -0.07641 0.11421 0.06023 0.07898
51 2PY -0.00486 0.06861 0.10371 -0.28485 0.20955
52 2PZ -0.00775 -0.01245 -0.00188 -0.00986 -0.00183
53 17 H 1S -0.14775 0.04507 -0.07096 -0.07118 -0.04808
54 18 H 1S 0.01436 -0.13119 -0.05115 0.20933 -0.13295
55 19 C 1S 0.03966 0.22764 -0.14148 0.01554 -0.09387
56 2S 0.03970 -0.13237 -0.03460 -0.21559 -0.02642
57 2PX 0.00017 0.01630 -0.16262 0.05912 0.01554
58 2PY -0.05314 0.15997 0.08277 0.00416 0.14149
59 2PZ 0.02411 -0.01385 0.00693 -0.01102 -0.00129
60 20 H 1S 0.02414 -0.07501 -0.14124 0.00487 -0.01960
31 32 33 34 35
Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 0.00000
1 1 C 1S 0.38240 -0.16351 0.26929 0.24592 -0.00495
2 2S -0.18619 0.13315 -0.13239 -0.12196 0.03979
3 2PX 0.17678 -0.09464 0.02885 0.00137 -0.00561
4 2PY -0.05537 -0.03949 0.11588 -0.02010 -0.06343
5 2PZ -0.00433 -0.01098 -0.00772 -0.00063 0.06200
6 2 C 1S -0.04159 0.10783 -0.12110 0.26542 0.03138
7 2S -0.04434 -0.06221 0.13847 -0.01486 -0.19209
8 2PX -0.25763 0.14639 -0.12393 -0.03256 -0.01895
9 2PY -0.00006 -0.05520 -0.06793 0.06641 -0.16207
10 2PZ -0.00526 -0.01171 -0.00832 -0.00185 -0.18568
11 3 C 1S 0.10235 0.15375 -0.21086 0.41517 -0.00425
12 2S -0.04615 0.04099 -0.01360 -0.01510 0.01716
13 2PX -0.03678 -0.07163 0.02606 -0.00816 0.11716
14 2PY -0.07369 0.10970 -0.00508 -0.08118 -0.29483
15 2PZ -0.00650 -0.01252 -0.00883 -0.00114 0.15198
16 4 C 1S -0.32537 -0.01252 0.27262 0.29035 -0.01472
17 2S 0.21102 -0.00953 -0.14449 -0.11863 0.09535
18 2PX 0.21372 -0.05685 -0.02195 0.00287 -0.25748
19 2PY -0.00715 0.06262 -0.10719 0.02342 0.16245
20 2PZ -0.00779 -0.01329 -0.00916 0.00129 -0.02391
21 5 C 1S 0.07789 0.07575 -0.11232 0.25756 0.00919
22 2S -0.03630 -0.04287 0.13171 -0.01982 -0.03319
23 2PX -0.30546 0.08977 0.11962 0.02804 -0.17062
24 2PY 0.02680 0.07453 0.06833 -0.06617 0.11670
25 2PZ -0.00500 -0.00976 -0.00766 0.00271 -0.07372
26 6 H 1S 0.14153 -0.10181 0.18322 -0.02109 -0.05171
27 7 H 1S -0.01285 0.09137 -0.02333 -0.02924 0.15213
28 8 H 1S -0.20037 0.06182 0.17903 -0.02504 0.06590
29 9 C 1S 0.07143 0.02081 -0.07055 0.15911 -0.04895
30 2S -0.04642 0.19403 0.03520 -0.06153 0.33764
31 2PX 0.07118 0.09334 -0.09030 -0.00576 0.11467
32 2PY -0.02430 0.08868 0.14969 -0.04129 0.52106
33 2PZ -0.00567 -0.00788 -0.00425 0.00092 0.08185
34 10 C 1S -0.05819 -0.12170 0.09309 -0.15729 0.10893
35 2S 0.07632 0.34561 0.20831 0.01868 -0.72782
36 2PX -0.07005 -0.11335 0.11904 0.19444 0.30245
37 2PY 0.12188 0.02257 -0.07634 -0.05280 0.01297
38 2PZ -0.00309 -0.00386 -0.00168 0.00050 -0.11345
39 11 H 1S -0.06236 0.01749 0.19844 0.16751 0.12405
40 12 H 1S -0.07490 -0.00984 0.12766 -0.00184 -0.15374
41 13 H 1S 0.14134 0.16076 -0.04553 -0.08059 0.40906
42 14 C 1S -0.10850 0.05088 -0.10471 0.18351 -0.04118
43 2S 0.15928 0.11476 0.02064 -0.07544 0.28082
44 2PX -0.01461 -0.09438 0.08035 0.01093 -0.41719
45 2PY -0.08141 -0.04469 -0.15078 0.04494 -0.37959
46 2PZ -0.00192 -0.00537 -0.00269 -0.00116 0.04190
47 15 H 1S 0.04876 -0.03945 0.11487 -0.00420 0.14838
48 16 C 1S -0.09392 -0.07629 0.10258 -0.17456 0.16986
49 2S 0.15895 0.28723 0.20296 0.01826 -1.10668
50 2PX 0.02004 0.11911 -0.10982 -0.19714 0.03634
51 2PY 0.08966 -0.09474 0.07610 0.03830 -0.09773
52 2PZ -0.00084 -0.00239 -0.00076 -0.00082 -0.05603
53 17 H 1S 0.05686 -0.02451 0.18797 0.16807 0.59482
54 18 H 1S -0.01262 0.19863 -0.04429 -0.07057 0.46782
55 19 C 1S 0.02030 0.23690 -0.19922 0.41857 -0.02907
56 2S 0.03744 -0.00601 -0.00287 -0.01147 0.16895
57 2PX 0.04206 0.08861 -0.03542 0.00689 -0.03052
58 2PY -0.11444 -0.04183 -0.00438 0.07669 0.06724
59 2PZ -0.00372 -0.00889 -0.00712 0.00201 0.04088
60 20 H 1S 0.07990 0.06461 -0.02489 -0.02800 -0.02939
36 37 38 39 40
Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
1 1 C 1S 0.00617 0.01848 0.04033 -0.02765 0.01536
2 2S -0.06133 -0.10024 -0.26234 0.15895 -0.09869
3 2PX 0.02251 0.43389 0.11583 -0.00344 0.14307
4 2PY -0.08117 0.30108 -0.23953 -0.34067 -0.09294
5 2PZ 0.12469 0.00908 0.28650 -0.01001 -0.08251
6 2 C 1S -0.00281 -0.02979 -0.00049 -0.00291 -0.01712
7 2S 0.02813 0.17645 0.03420 0.04084 0.11747
8 2PX 0.16731 0.14429 0.24963 -0.07668 0.17050
9 2PY 0.21772 -0.44094 0.04093 -0.00962 0.00244
10 2PZ -0.54290 -0.16680 -0.00147 0.00011 0.31783
11 3 C 1S 0.00074 -0.00333 -0.03598 -0.05065 -0.01651
12 2S -0.00692 0.03368 0.22385 0.28736 0.10361
13 2PX -0.02516 -0.28212 0.21784 -0.12470 0.00362
14 2PY 0.19736 -0.33715 0.20745 0.11632 0.12757
15 2PZ 0.44910 0.22073 -0.14504 0.00529 -0.43067
16 4 C 1S -0.00404 -0.00588 0.03475 0.07244 0.01896
17 2S 0.04220 0.04816 -0.19806 -0.46456 -0.10254
18 2PX 0.16513 -0.35393 0.30640 -0.29615 0.14957
19 2PY 0.07826 -0.23496 0.13612 0.04964 -0.02069
20 2PZ 0.10952 -0.12287 0.13669 -0.00492 0.17840
21 5 C 1S -0.00607 -0.02094 0.02900 0.01017 -0.00333
22 2S 0.02550 0.12308 -0.18571 -0.09489 0.01157
23 2PX 0.11297 -0.09225 0.06054 -0.40205 0.07469
24 2PY -0.16181 0.25093 -0.18238 0.72355 -0.05889
25 2PZ -0.45112 -0.14407 0.09667 -0.00259 -0.38383
26 6 H 1S 0.22576 -0.21402 0.22832 -0.10912 0.07714
27 7 H 1S -0.04736 -0.13789 0.04674 -0.35717 -0.05241
28 8 H 1S 0.01119 -0.12523 0.18186 -0.10961 -0.02739
29 9 C 1S 0.00524 -0.06181 -0.02620 0.02939 -0.03175
30 2S -0.02464 0.42603 0.19291 -0.20227 0.20369
31 2PX -0.11334 0.11555 0.41466 0.09878 0.02890
32 2PY 0.06076 0.12903 0.15319 -0.17294 0.03109
33 2PZ -0.01943 -0.02038 -0.19641 0.00558 0.51633
34 10 C 1S -0.02721 -0.00835 0.05191 0.01526 0.02913
35 2S 0.17226 0.01639 -0.35378 -0.08429 -0.18542
36 2PX 0.28771 0.09461 0.23530 -0.12451 0.11303
37 2PY -0.14513 0.46707 0.23443 -0.22856 -0.00371
38 2PZ -0.09271 0.14625 0.17178 -0.00457 -0.54537
39 11 H 1S -0.34986 -0.01782 -0.04551 0.09229 -0.00665
40 12 H 1S -0.04149 -0.17785 0.27629 0.21096 -0.05963
41 13 H 1S 0.10978 -0.39160 0.08162 0.22462 0.13621
42 14 C 1S 0.02094 -0.08039 -0.03213 0.02023 -0.03511
43 2S -0.15637 0.56373 0.24483 -0.11034 0.23873
44 2PX 0.16889 -0.22039 -0.28647 0.01957 0.10066
45 2PY 0.14701 -0.17872 -0.29176 -0.22058 -0.18274
46 2PZ -0.17918 0.05282 -0.32007 0.01069 0.01196
47 15 H 1S -0.08879 -0.11012 0.08333 -0.04251 -0.24123
48 16 C 1S -0.03826 -0.01374 0.00524 -0.03549 -0.00484
49 2S 0.26313 0.03332 -0.07721 0.20663 0.01520
50 2PX 0.25555 -0.56122 -0.42956 0.24657 -0.22154
51 2PY -0.00344 -0.34184 -0.31454 -0.49396 -0.09458
52 2PZ 0.22562 -0.12776 0.25144 -0.00798 -0.15074
53 17 H 1S 0.09102 -0.46906 -0.32861 0.21289 -0.17237
54 18 H 1S -0.21032 -0.14746 -0.09858 -0.63138 -0.04732
55 19 C 1S 0.03158 0.02541 0.02810 -0.06991 0.01302
56 2S -0.19119 -0.17023 -0.19010 0.47909 -0.08447
57 2PX -0.10914 0.13378 -0.47217 -0.25178 -0.05890
58 2PY -0.08147 0.27795 -0.01206 0.55396 -0.02450
59 2PZ 0.36243 0.19358 -0.24189 0.00794 0.27829
60 20 H 1S 0.15331 0.06193 0.46565 0.14861 0.07330
41 42 43 44 45
Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S -0.10555 -0.15323 0.29607 -0.13633 0.27371
3 2PX -0.04006 0.25309 -0.01773 -0.22115 -0.70965
4 2PY -0.05072 0.33484 -0.07912 -0.24165 0.29101
5 2PZ 0.15645 0.00001 0.05307 -0.00132 0.00250
6 2 C 1S -0.05239 0.01209 0.02988 0.01652 0.01534
7 2S 0.33348 -0.05926 -0.20322 -0.10999 -0.09718
8 2PX -0.17844 0.28972 -0.09645 -0.05526 -0.75588
9 2PY -0.00014 0.09670 -0.11382 -0.30136 0.32616
10 2PZ 0.00073 -0.00000 0.25660 -0.00134 0.00055
11 3 C 1S 0.00824 -0.05633 0.00692 -0.09768 -0.00058
12 2S -0.05394 0.34420 -0.03792 0.62475 -0.02968
13 2PX 0.30986 0.11967 -0.02490 -0.01261 -0.25615
14 2PY 0.30163 0.29006 -0.30064 -0.01340 0.38862
15 2PZ -0.00651 -0.00000 -0.18739 0.00154 -0.00175
16 4 C 1S 0.05090 0.01151 -0.04385 -0.03280 0.00469
17 2S -0.30569 -0.07355 0.25021 0.19563 -0.02556
18 2PX 0.34468 0.30853 -0.26151 0.30227 0.05212
19 2PY -0.14479 0.23666 0.15659 0.33448 -0.20851
20 2PZ -0.09476 0.00000 -0.06755 -0.00010 0.00093
21 5 C 1S -0.04232 0.02679 0.03183 0.04489 0.02429
22 2S 0.25522 -0.18619 -0.19522 -0.28042 -0.15278
23 2PX 0.39583 0.25089 -0.22037 0.15326 0.02754
24 2PY 0.06708 0.57293 0.13990 -0.08594 0.15636
25 2PZ -0.17446 0.00000 -0.27383 0.00109 0.00043
26 6 H 1S -0.25907 0.36114 -0.05181 -0.20033 -0.27070
27 7 H 1S 0.21849 -0.13031 0.03956 -0.33483 -0.38075
28 8 H 1S -0.44909 -0.49490 0.15194 0.07020 0.01533
29 9 C 1S -0.03852 -0.01263 0.04958 -0.01021 -0.04007
30 2S 0.20919 0.11955 -0.31934 0.12620 0.30748
31 2PX -0.04593 0.06302 -0.14441 0.16399 0.23922
32 2PY -0.25717 0.31093 0.12686 0.43393 0.15890
33 2PZ -0.14434 -0.00000 -0.00228 0.00044 -0.00098
34 10 C 1S 0.05871 0.05947 -0.00976 -0.00222 0.01113
35 2S -0.34115 -0.39444 0.06476 -0.02686 -0.10498
36 2PX -0.19116 0.06546 -0.11266 -0.03650 0.55932
37 2PY -0.19761 0.11322 -0.14885 0.70770 0.05605
38 2PZ 0.45187 0.00000 0.29440 -0.00185 0.00119
39 11 H 1S 0.32535 0.19568 0.06263 0.16087 -0.45582
40 12 H 1S -0.09725 -0.01056 -0.00702 0.00749 0.10584
41 13 H 1S 0.31371 0.09496 0.03023 -0.63544 0.17594
42 14 C 1S -0.05197 0.02584 0.04480 -0.00041 -0.04377
43 2S 0.32166 -0.21356 -0.29138 -0.02788 0.27703
44 2PX 0.29465 -0.14977 0.16601 0.51004 0.13582
45 2PY -0.10446 0.49571 -0.07928 0.02614 0.09973
46 2PZ -0.01300 -0.00001 -0.53374 0.00378 -0.00318
47 15 H 1S -0.45158 0.32417 0.04044 -0.43257 -0.12905
48 16 C 1S 0.02879 -0.03266 -0.00401 0.00300 0.00529
49 2S -0.17596 0.23676 0.03655 0.02356 -0.01400
50 2PX 0.01538 0.07349 -0.12103 0.32653 -0.27768
51 2PY 0.03167 0.27180 0.37272 0.17528 0.15526
52 2PZ -0.28838 0.00000 0.37115 -0.00264 0.00221
53 17 H 1S 0.15451 -0.16796 -0.15448 0.31575 -0.23520
54 18 H 1S 0.07737 0.15823 0.31293 0.00540 0.23086
55 19 C 1S 0.00810 -0.05504 -0.02018 -0.04544 -0.04232
56 2S -0.04432 0.35254 0.13182 0.27506 0.27948
57 2PX -0.11259 0.23171 0.04253 -0.25733 -0.02321
58 2PY -0.16241 0.50250 0.25529 -0.08388 -0.02459
59 2PZ 0.15698 -0.00001 0.34521 -0.00090 -0.00160
60 20 H 1S 0.04721 -0.27606 -0.02234 0.01794 -0.05928
46 47 48 49 50
Eigenvalues -- 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
1 1 C 1S -0.01149 0.12849 0.02947 -0.01269 -0.10007
2 2S 0.06812 -0.81019 -0.18861 0.12017 0.59487
3 2PX -0.00685 0.09978 -0.09736 -0.02693 0.29498
4 2PY 0.01536 -0.36969 0.01493 0.18723 0.21438
5 2PZ -0.00000 0.00000 -0.16527 0.00001 0.05708
6 2 C 1S 0.06006 -0.14116 0.02316 -0.04484 -0.01123
7 2S -0.35470 0.90604 -0.13272 0.28594 0.10390
8 2PX 0.21455 0.26318 0.28096 -0.07475 -0.09217
9 2PY 0.14718 0.25690 0.23926 0.75450 0.19396
10 2PZ -0.00000 0.00000 0.19501 0.00000 -0.01747
11 3 C 1S 0.02837 0.13658 -0.03924 0.09130 0.02677
12 2S -0.20571 -0.87445 0.23136 -0.58847 -0.17671
13 2PX -0.12549 -0.33765 -0.33006 0.09754 -0.66183
14 2PY -0.17135 0.15632 0.19479 0.56545 0.09014
15 2PZ 0.00000 -0.00000 -0.16361 -0.00001 -0.01325
16 4 C 1S 0.06127 -0.12714 0.03016 0.02715 -0.11323
17 2S -0.34873 0.80085 -0.18039 -0.22340 0.72178
18 2PX -0.05165 0.05817 0.08685 -0.36294 0.10943
19 2PY -0.74494 -0.34883 -0.11208 0.44408 -0.31152
20 2PZ -0.00000 0.00000 0.15692 0.00000 0.01325
21 5 C 1S 0.06444 0.12941 0.00831 -0.04699 0.02230
22 2S -0.43086 -0.83143 -0.03426 0.30769 -0.15495
23 2PX -0.18853 0.24841 -0.23095 -0.49176 0.41995
24 2PY 0.23946 0.23774 -0.31467 0.01162 -0.29604
25 2PZ -0.00000 0.00000 -0.22281 0.00000 0.00098
26 6 H 1S 0.41637 -0.20514 0.35384 0.27279 -0.03386
27 7 H 1S 0.12918 0.18083 -0.40680 0.17377 -0.47473
28 8 H 1S 0.29134 0.18580 0.33669 0.11318 -0.08265
29 9 C 1S -0.12560 0.03370 -0.03889 0.03189 0.03220
30 2S 0.78030 -0.18144 0.24773 -0.18229 -0.19057
31 2PX 0.27576 -0.05183 0.11869 -0.01733 0.27186
32 2PY -0.44228 0.08589 -0.07086 0.24991 0.08998
33 2PZ 0.00000 -0.00000 -0.23481 -0.00000 0.00865
34 10 C 1S 0.03295 -0.01547 0.01309 -0.01017 0.07051
35 2S -0.19658 0.09554 -0.08322 0.04000 -0.46043
36 2PX -0.02786 -0.01119 0.03868 -0.25421 -0.27233
37 2PY 0.33258 -0.05235 0.15240 0.25887 -0.00238
38 2PZ -0.00000 0.00000 0.32170 0.00000 -0.01421
39 11 H 1S 0.09046 -0.04505 -0.00308 0.25702 0.47281
40 12 H 1S -0.11744 0.03700 -0.00372 -0.06777 0.30695
41 13 H 1S -0.10431 -0.02506 -0.05154 -0.35577 0.15185
42 14 C 1S 0.01611 -0.03183 -0.01879 -0.07718 0.02493
43 2S -0.16266 0.17147 0.13865 0.47081 -0.14316
44 2PX 0.31869 -0.06862 -0.33906 0.08559 -0.08123
45 2PY 0.22424 0.06452 -0.00838 -0.04042 -0.13047
46 2PZ 0.00000 -0.00000 0.02861 -0.00001 -0.04207
47 15 H 1S -0.17720 -0.02684 0.20467 -0.34443 0.06553
48 16 C 1S 0.00443 0.01612 0.03036 0.04081 0.00927
49 2S 0.02399 -0.10365 -0.20793 -0.25850 -0.08119
50 2PX 0.26446 -0.01504 0.13894 -0.09319 0.13862
51 2PY 0.37071 -0.06304 -0.37456 -0.05913 -0.06637
52 2PZ -0.00000 0.00000 -0.06417 0.00000 0.02036
53 17 H 1S 0.16412 0.04858 0.23124 0.06575 0.18907
54 18 H 1S 0.23734 0.01867 -0.22622 0.10727 -0.08113
55 19 C 1S 0.00502 -0.12924 -0.05273 0.04286 0.11617
56 2S 0.01610 0.82757 0.31483 -0.25943 -0.74414
57 2PX -0.16089 -0.33260 0.44088 0.10350 0.13315
58 2PY 0.40121 0.13002 -0.38740 0.10817 0.21340
59 2PZ 0.00000 -0.00000 0.24820 -0.00001 -0.03112
60 20 H 1S 0.29446 -0.17078 -0.61244 0.17556 0.28811
51 52 53 54 55
Eigenvalues -- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
1 1 C 1S -0.08898 0.02012 0.03033 0.01253 0.02433
2 2S 0.56193 -0.14226 -0.17805 -0.05054 -0.15198
3 2PX 0.40121 -0.01965 0.49161 -0.28454 -0.18738
4 2PY -0.26130 0.14267 -0.01674 0.07685 0.29699
5 2PZ 0.00000 0.35595 -0.00000 0.43809 -0.00000
6 2 C 1S -0.05423 0.00175 -0.07999 0.00215 0.09877
7 2S 0.40366 -0.00667 0.50840 -0.02265 -0.62213
8 2PX -0.17710 0.05914 0.25403 -0.27387 0.18525
9 2PY 0.12352 0.09747 -0.20249 -0.03261 -0.03964
10 2PZ -0.00000 0.07632 -0.00001 -0.33002 -0.00000
11 3 C 1S -0.02486 0.01222 -0.01109 -0.00880 -0.06034
12 2S 0.15579 -0.07955 0.07036 0.05238 0.39347
13 2PX 0.10055 -0.06525 -0.06602 0.10948 -0.12944
14 2PY 0.51594 0.03054 0.09077 0.06976 -0.20876
15 2PZ -0.00000 0.03179 0.00001 0.12017 0.00000
16 4 C 1S 0.04494 -0.00573 0.05254 0.04501 -0.03366
17 2S -0.29606 0.04886 -0.33631 -0.30984 0.22373
18 2PX 0.52653 -0.04355 -0.24645 0.08418 0.24831
19 2PY -0.06427 -0.00346 0.02419 -0.17408 -0.00968
20 2PZ 0.00000 -0.62019 -0.00000 -0.00230 -0.00000
21 5 C 1S 0.04443 -0.02059 -0.05530 0.00644 0.04018
22 2S -0.34467 0.12934 0.34925 -0.01964 -0.25950
23 2PX 0.04369 0.04862 -0.23042 -0.07587 0.29606
24 2PY 0.04205 -0.06445 0.02248 0.01783 0.17021
25 2PZ 0.00000 0.20158 -0.00001 -0.10088 -0.00000
26 6 H 1S -0.23752 0.09182 -0.21097 -0.18780 0.43313
27 7 H 1S -0.12185 -0.01321 -0.13102 0.02086 -0.23672
28 8 H 1S 0.08434 -0.03169 -0.05587 0.03687 -0.14487
29 9 C 1S -0.03736 -0.01042 0.07185 0.01298 0.09984
30 2S 0.23138 0.09111 -0.43876 -0.12063 -0.67167
31 2PX -0.41529 0.00588 0.63379 0.20796 -0.30472
32 2PY -0.28506 0.10131 -0.20353 -0.46458 -0.41139
33 2PZ 0.00000 0.44871 0.00000 0.22057 0.00000
34 10 C 1S -0.08847 -0.03928 -0.04635 0.00443 -0.10885
35 2S 0.60029 0.22846 0.26221 0.00171 0.74193
36 2PX 0.01703 0.29561 0.17468 -0.62820 -0.28187
37 2PY 0.08234 0.10849 0.05285 0.17696 -0.33829
38 2PZ -0.00000 0.03487 -0.00000 -0.25967 -0.00000
39 11 H 1S -0.29241 -0.35559 -0.36728 0.52611 -0.16791
40 12 H 1S -0.38605 -0.03389 0.82296 0.24560 0.18285
41 13 H 1S -0.36252 -0.13299 -0.06403 -0.27377 -0.15876
42 14 C 1S 0.06199 0.00755 -0.00423 -0.00359 -0.13223
43 2S -0.35896 -0.06464 -0.00270 0.03953 0.84873
44 2PX -0.29697 -0.22301 0.14068 -0.21374 -0.12039
45 2PY -0.53774 0.27648 -0.02273 0.03823 -0.11288
46 2PZ -0.00000 -0.26099 0.00000 -0.27384 0.00000
47 15 H 1S 0.33489 0.21026 -0.16591 0.23027 -0.32656
48 16 C 1S 0.06492 -0.00039 0.05312 0.00982 0.10609
49 2S -0.46695 0.01184 -0.33084 -0.06974 -0.67533
50 2PX -0.11148 0.39738 0.07790 -0.13173 -0.21019
51 2PY 0.04718 -0.21861 0.36820 -0.05025 -0.22186
52 2PZ 0.00000 -0.13550 -0.00000 0.11069 -0.00000
53 17 H 1S 0.15796 0.33177 0.21456 -0.09181 0.15771
54 18 H 1S 0.25888 -0.26532 0.43748 0.05343 0.24063
55 19 C 1S 0.02109 0.02442 0.01802 -0.06592 -0.01299
56 2S -0.13571 -0.15251 -0.12322 0.40638 0.07746
57 2PX 0.10418 -0.04059 0.24764 0.21317 -0.18672
58 2PY 0.39064 -0.09025 0.01420 -0.20530 0.13515
59 2PZ -0.00000 -0.09560 0.00001 -0.10283 0.00000
60 20 H 1S 0.03773 0.09061 -0.15663 -0.42469 0.18061
56 57 58 59 60
Eigenvalues -- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
1 1 C 1S 0.01401 0.02537 0.03087 0.02517 -0.10914
2 2S -0.02913 -0.15265 -0.19735 -0.15529 0.69262
3 2PX 0.23825 0.12831 0.09164 -0.16425 0.00558
4 2PY 0.64131 0.11525 0.22523 0.28244 0.04264
5 2PZ 0.00000 -0.18380 0.46395 -0.36492 0.12867
6 2 C 1S -0.03154 -0.03997 -0.03026 -0.01658 0.05838
7 2S 0.19035 0.24975 0.17949 0.10305 -0.38492
8 2PX -0.26753 0.07123 0.01389 -0.36982 -0.17140
9 2PY -0.41819 -0.06525 -0.15865 -0.09298 0.12335
10 2PZ 0.00000 0.11591 -0.06040 0.21067 -0.01163
11 3 C 1S -0.03017 -0.00240 0.00684 0.03850 0.06827
12 2S 0.25168 0.01232 -0.03568 -0.23988 -0.44213
13 2PX 0.33314 -0.08917 -0.24034 0.28710 0.36460
14 2PY 0.06661 0.10902 -0.11143 -0.02712 -0.27814
15 2PZ -0.00000 0.06955 -0.38612 -0.11448 -0.11266
16 4 C 1S 0.00717 0.03329 -0.00181 0.00976 -0.05906
17 2S -0.08692 -0.18695 0.02573 -0.06494 0.34367
18 2PX 0.35465 0.04654 -0.28685 -0.01613 0.02238
19 2PY 0.22616 -0.21938 -0.05768 -0.09148 -0.09944
20 2PZ 0.00000 -0.14463 0.55264 0.17921 0.15523
21 5 C 1S 0.11509 -0.04830 -0.05114 -0.03166 0.03675
22 2S -0.72122 0.29628 0.31275 0.20657 -0.21840
23 2PX -0.37287 0.14196 -0.04815 0.25566 0.21403
24 2PY -0.29798 0.06228 0.14726 0.13423 0.14774
25 2PZ 0.00000 0.28510 -0.14073 -0.20974 -0.03530
26 6 H 1S -0.41308 -0.11675 -0.20038 -0.32556 0.18068
27 7 H 1S 0.14951 -0.07515 -0.15428 0.33712 0.59746
28 8 H 1S 0.73057 -0.29290 -0.19038 -0.30320 -0.14153
29 9 C 1S 0.01452 -0.07135 -0.02540 0.00437 0.01264
30 2S -0.11183 0.44382 0.16161 -0.01312 -0.03540
31 2PX -0.11832 -0.12234 -0.30392 0.26627 0.24563
32 2PY -0.00840 -0.07173 0.06236 -0.10458 0.15469
33 2PZ -0.00000 0.05604 -0.23980 -0.08253 -0.06962
34 10 C 1S 0.01740 0.03144 -0.03120 -0.02537 -0.02425
35 2S -0.07801 -0.19256 0.19518 0.14239 0.11933
36 2PX 0.00743 0.06159 0.12796 -0.08206 0.26079
37 2PY -0.21752 -0.01998 -0.06264 0.30257 0.21668
38 2PZ 0.00000 -0.16054 0.03000 0.00020 0.01129
39 11 H 1S -0.03076 0.06754 -0.17166 0.02183 -0.27013
40 12 H 1S -0.00426 -0.31420 -0.36588 0.22384 0.23093
41 13 H 1S 0.24204 0.13227 -0.04652 -0.32989 -0.16904
42 14 C 1S -0.06782 -0.07128 -0.01149 -0.00078 -0.00508
43 2S 0.40664 0.45832 0.04287 -0.00554 0.06944
44 2PX -0.01070 0.11014 -0.00905 -0.46273 0.15553
45 2PY 0.39358 -0.07876 0.29903 0.33992 -0.34821
46 2PZ -0.00000 -0.32209 -0.18406 0.02450 -0.05203
47 15 H 1S -0.18021 -0.37695 -0.00715 0.42195 -0.23862
48 16 C 1S -0.01031 0.03146 0.01039 0.02559 -0.01219
49 2S 0.07761 -0.20717 -0.04569 -0.16204 0.05598
50 2PX 0.18359 0.03989 0.29398 0.32405 0.03020
51 2PY -0.15828 -0.19338 0.04796 -0.23321 -0.30404
52 2PZ 0.00000 0.64842 -0.01406 0.16345 -0.00287
53 17 H 1S 0.14070 0.19748 0.26805 0.34578 0.08383
54 18 H 1S -0.19179 -0.09134 0.00488 -0.14279 -0.35432
55 19 C 1S 0.02069 -0.00261 0.01925 0.03297 -0.02124
56 2S -0.17978 0.01630 -0.11616 -0.20769 0.14513
57 2PX 0.31288 0.22815 0.01840 -0.31097 0.49348
58 2PY 0.38046 -0.14586 0.00406 -0.02274 0.24186
59 2PZ -0.00000 -0.08662 -0.30647 0.30876 -0.08922
60 20 H 1S -0.01592 -0.23993 0.05991 0.35619 -0.43162
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03427
2 2S -0.10872 0.44378
3 2PX 0.00017 0.00178 0.31312
4 2PY 0.00069 -0.01028 0.00097 0.31599
5 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.42185
6 2 C 1S 0.01202 -0.03127 0.05298 -0.01804 -0.00000
7 2S -0.03061 0.03758 -0.13288 0.04370 0.00000
8 2PX -0.05215 0.13560 -0.21192 0.07551 -0.00000
9 2PY 0.01921 -0.04749 0.07852 -0.01420 0.00000
10 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.23609
11 3 C 1S -0.00222 0.00690 -0.00777 0.00750 0.00000
12 2S 0.00648 -0.01520 0.02477 -0.02981 0.00000
13 2PX 0.00766 -0.03230 0.02842 -0.01006 0.00000
14 2PY -0.01033 0.03701 -0.03233 0.03017 -0.00000
15 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.01904
16 4 C 1S -0.00202 0.00710 -0.00122 0.00614 0.00000
17 2S 0.00710 -0.02493 0.00473 -0.02300 -0.00000
18 2PX 0.00122 -0.00473 -0.02755 -0.00927 0.00000
19 2PY -0.00614 0.02300 -0.00927 0.02023 -0.00000
20 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.15816
21 5 C 1S -0.00220 0.00676 0.00452 0.01008 0.00000
22 2S 0.00641 -0.01493 -0.01240 -0.03751 -0.00000
23 2PX -0.00337 0.01652 0.01419 0.00421 0.00000
24 2PY -0.01223 0.04523 0.02593 0.04562 0.00000
25 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.01851
26 6 H 1S 0.01271 -0.04856 0.06395 0.00611 -0.00000
27 7 H 1S -0.00874 0.03451 -0.04548 0.01690 0.00000
28 8 H 1S -0.00873 0.03457 0.03617 0.03284 -0.00000
29 9 C 1S -0.00002 0.00026 -0.00027 -0.00022 0.00000
30 2S 0.00056 -0.00266 0.00132 -0.00106 0.00000
31 2PX -0.00072 0.00314 -0.00165 0.00194 -0.00000
32 2PY 0.00074 -0.00285 0.00095 -0.00324 0.00000
33 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00270
34 10 C 1S -0.00015 0.00060 0.00028 0.00057 0.00000
35 2S 0.00052 -0.00204 -0.00120 -0.00213 0.00000
36 2PX 0.00091 -0.00400 -0.00334 -0.00319 -0.00000
37 2PY -0.00037 0.00187 -0.00042 0.00110 0.00000
38 2PZ -0.00000 0.00000 0.00000 0.00000 0.08117
39 11 H 1S 0.00054 -0.00276 0.00001 -0.00095 -0.00000
40 12 H 1S 0.00053 -0.00277 -0.00262 -0.00168 0.00000
41 13 H 1S -0.00072 0.00321 0.00037 0.00239 0.00000
42 14 C 1S 0.01064 -0.02930 -0.01087 0.05135 0.00000
43 2S -0.02858 0.04630 0.02637 -0.13863 0.00000
44 2PX 0.01553 -0.05226 -0.00928 0.06919 -0.00000
45 2PY -0.05092 0.14270 0.04564 -0.22198 0.00000
46 2PZ -0.00000 0.00000 0.00000 -0.00000 0.09350
47 15 H 1S 0.01412 -0.05795 -0.03442 0.05525 0.00000
48 16 C 1S -0.00236 0.00772 -0.00285 -0.01103 -0.00000
49 2S 0.00642 -0.01785 0.01474 0.03510 0.00000
50 2PX -0.00024 0.00617 0.00514 0.00936 0.00000
51 2PY 0.01237 -0.05041 0.00165 0.05349 -0.00000
52 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.03965
53 17 H 1S 0.00727 -0.03106 -0.00233 0.03551 0.00000
54 18 H 1S -0.01079 0.04541 0.00606 -0.05442 -0.00000
55 19 C 1S 0.01197 -0.03137 -0.04217 -0.03708 0.00000
56 2S -0.03057 0.03854 0.10620 0.09227 0.00000
57 2PX 0.04184 -0.11167 -0.13208 -0.12298 -0.00000
58 2PY 0.03668 -0.09303 -0.12368 -0.09633 0.00000
59 2PZ -0.00000 0.00000 -0.00000 0.00000 0.23545
60 20 H 1S 0.01296 -0.04996 -0.06133 -0.01850 0.00000
6 7 8 9 10
6 2 C 1S 1.03360
7 2S -0.10341 0.41899
8 2PX 0.00422 -0.02094 0.30813
9 2PY 0.00286 -0.01571 0.01896 0.31207
10 2PZ -0.00000 0.00000 -0.00000 0.00000 0.38237
11 3 C 1S 0.01264 -0.03289 0.00843 -0.05712 -0.00000
12 2S -0.03281 0.04220 -0.01624 0.14536 0.00000
13 2PX -0.01310 0.03840 0.00136 0.04855 -0.00000
14 2PY 0.05648 -0.14260 0.04014 -0.22398 0.00000
15 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.26480
16 4 C 1S -0.00220 0.00641 0.00337 0.01223 0.00000
17 2S 0.00676 -0.01493 -0.01652 -0.04523 -0.00000
18 2PX -0.00452 0.01240 0.01419 0.02593 0.00000
19 2PY -0.01008 0.03751 0.00421 0.04562 0.00000
20 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.01851
21 5 C 1S -0.00205 0.00693 0.00462 0.00374 -0.00000
22 2S 0.00693 -0.02311 -0.01710 -0.01336 -0.00000
23 2PX -0.00462 0.01710 0.00070 0.02184 0.00000
24 2PY -0.00374 0.01336 0.02184 -0.00535 -0.00000
25 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.16098
26 6 H 1S -0.05729 0.14959 -0.20533 -0.17462 0.00000
27 7 H 1S 0.01380 -0.05164 0.03566 -0.04335 -0.00000
28 8 H 1S -0.00101 0.00342 0.00035 0.00293 0.00000
29 9 C 1S 0.00164 -0.00606 0.00106 -0.00839 -0.00000
30 2S -0.00651 0.02266 -0.00406 0.03566 0.00000
31 2PX 0.00021 -0.00185 0.00146 0.00280 0.00000
32 2PY 0.00664 -0.02624 0.00514 -0.03493 -0.00000
33 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.01826
34 10 C 1S -0.00065 0.00255 -0.00014 0.00312 0.00000
35 2S 0.00245 -0.00906 -0.00002 -0.01255 0.00000
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16 17 18 19 20
16 4 C 1S 1.03427
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28 8 H 1S 0.01271 -0.04856 -0.06395 -0.00611 0.00000
29 9 C 1S 0.01064 -0.02930 0.01087 -0.05135 -0.00000
30 2S -0.02858 0.04630 -0.02637 0.13863 0.00000
31 2PX -0.01553 0.05226 -0.00928 0.06919 -0.00000
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33 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.09350
34 10 C 1S -0.00236 0.00772 0.00285 0.01103 0.00000
35 2S 0.00642 -0.01785 -0.01474 -0.03510 0.00000
36 2PX 0.00024 -0.00617 0.00514 0.00936 0.00000
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39 11 H 1S 0.00727 -0.03106 0.00233 -0.03551 -0.00000
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43 2S 0.00056 -0.00266 -0.00132 0.00106 0.00000
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48 16 C 1S -0.00015 0.00060 -0.00028 -0.00057 -0.00000
49 2S 0.00052 -0.00204 0.00120 0.00213 0.00000
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55 19 C 1S -0.00222 0.00690 0.00777 -0.00750 -0.00000
56 2S 0.00648 -0.01520 -0.02477 0.02981 0.00000
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21 22 23 24 25
21 5 C 1S 1.03360
22 2S -0.10341 0.41899
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27 7 H 1S -0.00849 0.03248 -0.04518 0.01266 0.00000
28 8 H 1S -0.05729 0.14959 0.20533 0.17462 -0.00000
29 9 C 1S -0.00240 0.00793 -0.00608 0.00905 0.00000
30 2S 0.00793 -0.02331 0.01929 -0.03663 0.00000
31 2PX 0.00829 -0.03409 0.02512 -0.01565 0.00000
32 2PY -0.00907 0.03297 -0.03135 0.03102 -0.00000
33 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.01854
34 10 C 1S -0.00144 0.00487 -0.00046 0.00437 0.00000
35 2S 0.00482 -0.01648 0.00254 -0.01654 0.00000
36 2PX 0.00211 -0.00778 -0.02071 -0.01191 0.00000
37 2PY -0.00389 0.01458 -0.00466 0.01038 -0.00000
38 2PZ -0.00000 0.00000 0.00000 0.00000 -0.09540
39 11 H 1S 0.00141 -0.00367 -0.01508 -0.00149 0.00000
40 12 H 1S -0.00814 0.03219 -0.03877 0.01700 0.00000
41 13 H 1S -0.00113 0.00397 0.00949 0.00493 -0.00000
42 14 C 1S 0.00164 -0.00606 -0.00106 0.00839 0.00000
43 2S -0.00651 0.02266 0.00406 -0.03566 0.00000
44 2PX -0.00021 0.00185 0.00146 0.00280 0.00000
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46 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.01826
47 15 H 1S -0.00110 0.00356 -0.00308 -0.00378 0.00000
48 16 C 1S -0.00065 0.00255 0.00014 -0.00312 -0.00000
49 2S 0.00245 -0.00906 0.00002 0.01255 0.00000
50 2PX 0.00142 -0.00545 -0.00030 0.00807 0.00000
51 2PY 0.00256 -0.01102 -0.00170 0.01219 -0.00000
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54 18 H 1S -0.00170 0.00709 0.00086 -0.00920 -0.00000
55 19 C 1S 0.01264 -0.03289 -0.00843 0.05712 0.00000
56 2S -0.03281 0.04220 0.01624 -0.14536 0.00000
57 2PX 0.01310 -0.03840 0.00136 0.04855 -0.00000
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60 20 H 1S 0.01380 -0.05164 -0.03566 0.04335 0.00000
26 27 28 29 30
26 6 H 1S 0.26913
27 7 H 1S -0.03680 0.26733
28 8 H 1S 0.00916 -0.02283 0.26913
29 9 C 1S 0.00280 0.00703 0.00550 1.03354
30 2S -0.01240 -0.02718 -0.02187 -0.10274 0.41580
31 2PX -0.00389 0.00179 -0.01309 0.00540 -0.03125
32 2PY 0.01530 0.02529 0.02476 -0.00162 -0.00477
33 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000
34 10 C 1S -0.00150 -0.00129 0.00196 0.01400 -0.03452
35 2S 0.00611 0.00390 -0.00655 -0.03547 0.03685
36 2PX -0.00419 -0.00032 -0.01075 0.03867 -0.08962
37 2PY -0.00663 -0.00612 -0.00559 0.04897 -0.11987
38 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000
39 11 H 1S 0.00233 0.00178 0.00328 0.01120 -0.03484
40 12 H 1S -0.00318 0.00758 0.00399 -0.05618 0.14652
41 13 H 1S -0.00536 -0.00450 -0.00348 0.01453 -0.04964
42 14 C 1S 0.00550 0.00290 0.00280 0.00033 -0.00158
43 2S -0.02187 -0.01175 -0.01240 -0.00158 0.00713
44 2PX 0.01309 0.00645 0.00389 0.00019 -0.00102
45 2PY -0.02476 -0.01566 -0.01530 -0.00129 0.00625
46 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000
47 15 H 1S 0.00399 0.01137 -0.00318 0.00022 -0.00100
48 16 C 1S 0.00196 0.00007 -0.00150 0.00001 -0.00002
49 2S -0.00655 -0.00088 0.00611 -0.00004 0.00008
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53 17 H 1S 0.00328 0.00373 0.00233 0.00005 -0.00017
54 18 H 1S -0.00348 -0.00318 -0.00536 -0.00005 0.00034
55 19 C 1S -0.00855 -0.00115 0.01382 0.00142 -0.00529
56 2S 0.03264 0.00398 -0.05168 -0.00506 0.01761
57 2PX -0.03804 -0.00194 -0.01726 0.00207 -0.00864
58 2PY -0.02895 0.00283 -0.05338 -0.00733 0.02977
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60 20 H 1S -0.02283 0.00851 -0.03680 0.00290 -0.01175
31 32 33 34 35
31 2PX 0.32714
32 2PY -0.00205 0.28335
33 2PZ -0.00000 0.00000 0.34856
34 10 C 1S -0.04176 -0.04306 0.00000 1.03541
35 2S 0.10400 0.09680 0.00000 -0.11054 0.44501
36 2PX -0.09379 -0.11632 -0.00000 -0.00291 0.01955
37 2PY -0.12668 -0.11827 0.00000 -0.00430 0.02872
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39 11 H 1S -0.06246 -0.02220 0.00000 -0.05413 0.13766
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41 13 H 1S -0.00863 -0.04996 -0.00000 -0.05532 0.14461
42 14 C 1S -0.00019 0.00129 0.00000 0.00001 -0.00004
43 2S 0.00102 -0.00625 -0.00000 -0.00002 0.00008
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46 2PZ -0.00000 0.00000 0.00907 -0.00000 -0.00000
47 15 H 1S 0.00042 0.00027 -0.00000 -0.00012 0.00051
48 16 C 1S 0.00003 0.00006 0.00000 -0.00006 0.00024
49 2S -0.00025 -0.00024 -0.00000 0.00024 -0.00098
50 2PX -0.00072 0.00260 0.00000 -0.00009 0.00038
51 2PY -0.00013 0.00042 0.00000 0.00015 -0.00069
52 2PZ -0.00000 -0.00000 0.00062 0.00000 -0.00000
53 17 H 1S 0.00041 0.00002 -0.00000 0.00001 -0.00011
54 18 H 1S -0.00018 0.00016 0.00000 -0.00014 0.00059
55 19 C 1S -0.00313 0.00653 0.00000 0.00036 -0.00141
56 2S 0.01333 -0.02517 -0.00000 -0.00119 0.00459
57 2PX -0.00187 0.00886 0.00000 0.00038 -0.00159
58 2PY 0.01425 -0.03512 -0.00000 -0.00125 0.00542
59 2PZ 0.00000 -0.00000 -0.02326 -0.00000 0.00000
60 20 H 1S -0.00645 0.01566 0.00000 0.00007 -0.00088
36 37 38 39 40
36 2PX 0.33511
37 2PY -0.01823 0.33365
38 2PZ -0.00000 0.00000 0.46368
39 11 H 1S 0.26955 -0.04894 -0.00000 0.26286
40 12 H 1S 0.06157 0.01536 -0.00000 0.06754 0.27329
41 13 H 1S -0.09603 0.25236 0.00000 -0.07093 -0.04506
42 14 C 1S -0.00051 -0.00010 0.00000 0.00005 0.00022
43 2S 0.00233 0.00052 0.00000 -0.00017 -0.00100
44 2PX -0.00072 -0.00013 -0.00000 -0.00041 -0.00042
45 2PY 0.00260 0.00042 0.00000 -0.00002 -0.00027
46 2PZ 0.00000 0.00000 0.00062 0.00000 0.00000
47 15 H 1S 0.00007 -0.00033 -0.00000 -0.00005 0.00014
48 16 C 1S 0.00009 -0.00015 -0.00000 0.00001 -0.00012
49 2S -0.00038 0.00069 0.00000 -0.00011 0.00051
50 2PX -0.00089 -0.00061 0.00000 0.00028 -0.00007
51 2PY -0.00061 0.00018 -0.00000 0.00012 0.00033
52 2PZ 0.00000 -0.00000 -0.04607 -0.00000 0.00000
53 17 H 1S -0.00028 -0.00012 0.00000 -0.00016 -0.00005
54 18 H 1S 0.00053 -0.00032 -0.00000 0.00014 -0.00015
55 19 C 1S -0.00125 0.00049 0.00000 0.00037 0.00322
56 2S 0.00490 -0.00120 -0.00000 -0.00126 -0.01310
57 2PX 0.00021 0.00224 0.00000 -0.00033 0.00539
58 2PY 0.00652 -0.00046 -0.00000 -0.00408 -0.01550
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60 20 H 1S 0.00321 0.00023 -0.00000 0.00373 0.01137
41 42 43 44 45
41 13 H 1S 0.25322
42 14 C 1S -0.00005 1.03354
43 2S 0.00034 -0.10274 0.41580
44 2PX 0.00018 -0.00540 0.03125 0.32714
45 2PY -0.00016 0.00162 0.00477 -0.00205 0.28335
46 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000
47 15 H 1S -0.00015 -0.05618 0.14652 0.26760 -0.05401
48 16 C 1S -0.00014 0.01400 -0.03452 0.04176 0.04306
49 2S 0.00059 -0.03547 0.03685 -0.10400 -0.09680
50 2PX -0.00053 -0.03867 0.08962 -0.09379 -0.11632
51 2PY 0.00032 -0.04897 0.11987 -0.12668 -0.11827
52 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000
53 17 H 1S 0.00014 0.01120 -0.03484 0.06246 0.02220
54 18 H 1S -0.00047 0.01453 -0.04964 0.00863 0.04996
55 19 C 1S -0.00028 -0.00304 0.01175 0.00502 0.01096
56 2S 0.00150 0.01107 -0.03929 -0.02285 -0.04188
57 2PX -0.00009 -0.00148 0.00417 -0.00548 0.02197
58 2PY 0.00264 -0.01215 0.05160 0.00589 0.04210
59 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000
60 20 H 1S -0.00318 0.00703 -0.02718 -0.00179 -0.02529
46 47 48 49 50
46 2PZ 0.34856
47 15 H 1S -0.00000 0.27329
48 16 C 1S -0.00000 0.01405 1.03541
49 2S 0.00000 -0.04961 -0.11054 0.44501
50 2PX -0.00000 -0.06157 0.00291 -0.01955 0.33511
51 2PY 0.00000 -0.01536 0.00430 -0.02872 -0.01823
52 2PZ 0.37865 0.00000 0.00000 -0.00000 -0.00000
53 17 H 1S -0.00000 0.06754 -0.05413 0.13766 -0.26955
54 18 H 1S 0.00000 -0.04506 -0.05532 0.14461 0.09603
55 19 C 1S 0.00000 0.00654 0.00162 -0.00579 -0.00403
56 2S -0.00000 -0.02502 -0.00614 0.02025 0.01596
57 2PX 0.00000 0.00908 0.00309 -0.01102 -0.00684
58 2PY 0.00000 0.01991 0.00550 -0.02199 -0.01501
59 2PZ -0.01520 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.00000 0.00758 -0.00129 0.00390 0.00032
51 52 53 54 55
51 2PY 0.33365
52 2PZ 0.00000 0.46368
53 17 H 1S 0.04894 0.00000 0.26286
54 18 H 1S -0.25236 -0.00000 -0.07093 0.25322
55 19 C 1S -0.00612 -0.00000 0.00008 0.00268 1.03374
56 2S 0.02506 0.00000 -0.00157 -0.01094 -0.10407
57 2PX -0.01543 0.00000 -0.00519 0.01133 -0.00519
58 2PY -0.01908 -0.00000 -0.00195 0.01078 0.00163
59 2PZ -0.00000 -0.09917 0.00000 -0.00000 0.00000
60 20 H 1S 0.00612 0.00000 0.00178 -0.00450 -0.05721
56 57 58 59 60
56 2S 0.42161
57 2PX 0.02648 0.32116
58 2PY -0.00947 -0.01581 0.29832
59 2PZ -0.00000 -0.00000 0.00000 0.37861
60 20 H 1S 0.15022 0.25480 -0.08741 -0.00000 0.26733
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03338
2 2S -0.10448 0.42575
3 2PX 0.00026 0.00136 0.30862
4 2PY 0.00035 -0.00883 0.00141 0.30896
5 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.24282
6 2 C 1S 0.01214 -0.03152 0.05293 -0.01790 -0.00000
7 2S -0.03158 0.04060 -0.13344 0.04351 0.00000
8 2PX -0.05270 0.13604 -0.21136 0.07506 -0.00000
9 2PY 0.01944 -0.04783 0.07854 -0.01390 0.00000
10 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.14459
11 3 C 1S -0.00224 0.00692 -0.00775 0.00741 0.00000
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43 2S 0.00229 0.00053 0.00000 -0.00012 -0.00101
44 2PX -0.00069 -0.00014 -0.00000 -0.00042 -0.00042
45 2PY 0.00257 0.00042 0.00000 0.00002 -0.00030
46 2PZ -0.00000 0.00000 0.08759 0.00000 0.00000
47 15 H 1S 0.00009 -0.00032 -0.00000 -0.00004 0.00017
48 16 C 1S 0.00009 -0.00015 -0.00000 0.00002 -0.00012
49 2S -0.00037 0.00067 0.00000 -0.00013 0.00050
50 2PX -0.00090 -0.00060 -0.00000 0.00027 -0.00009
51 2PY -0.00060 0.00017 0.00000 0.00009 0.00032
52 2PZ -0.00000 0.00000 0.08776 -0.00000 0.00000
53 17 H 1S -0.00027 -0.00009 0.00000 -0.00017 -0.00004
54 18 H 1S 0.00051 -0.00030 -0.00000 0.00015 -0.00016
55 19 C 1S -0.00124 0.00050 0.00000 0.00031 0.00322
56 2S 0.00486 -0.00122 -0.00000 -0.00103 -0.01310
57 2PX 0.00027 0.00221 0.00000 -0.00039 0.00539
58 2PY 0.00659 -0.00052 -0.00000 -0.00376 -0.01538
59 2PZ 0.00000 -0.00000 -0.07593 -0.00000 -0.00000
60 20 H 1S 0.00320 0.00030 -0.00000 0.00374 0.01135
41 42 43 44 45
41 13 H 1S 0.26625
42 14 C 1S -0.00005 1.03409
43 2S 0.00034 -0.10522 0.42513
44 2PX 0.00018 -0.00433 0.02656 0.33273
45 2PY -0.00016 0.00160 0.00499 -0.00014 0.29298
46 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000
47 15 H 1S -0.00016 -0.05557 0.14393 0.26858 -0.05434
48 16 C 1S -0.00014 0.01410 -0.03586 0.04238 0.04400
49 2S 0.00057 -0.03525 0.03990 -0.10397 -0.09793
50 2PX -0.00051 -0.03835 0.08988 -0.09305 -0.11609
51 2PY 0.00030 -0.04837 0.11912 -0.12598 -0.11853
52 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000
53 17 H 1S 0.00015 0.01114 -0.03515 0.06174 0.02080
54 18 H 1S -0.00046 0.01422 -0.04868 0.00730 0.04985
55 19 C 1S -0.00029 -0.00300 0.01160 0.00516 0.01097
56 2S 0.00154 0.01090 -0.03884 -0.02348 -0.04202
57 2PX -0.00011 -0.00135 0.00366 -0.00506 0.02168
58 2PY 0.00258 -0.01199 0.05097 0.00647 0.04195
59 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000
60 20 H 1S -0.00317 0.00708 -0.02752 -0.00193 -0.02573
46 47 48 49 50
46 2PZ 0.38327
47 15 H 1S -0.00000 0.27157
48 16 C 1S -0.00000 0.01389 1.03404
49 2S 0.00000 -0.04822 -0.10392 0.41700
50 2PX -0.00000 -0.06005 0.00281 -0.01896 0.32449
51 2PY 0.00000 -0.01541 0.00410 -0.02760 -0.01716
52 2PZ 0.27199 0.00000 0.00000 -0.00000 -0.00000
53 17 H 1S -0.00000 0.06746 -0.05569 0.14047 -0.27027
54 18 H 1S 0.00000 -0.04601 -0.05683 0.14714 0.09595
55 19 C 1S 0.00000 0.00663 0.00163 -0.00575 -0.00405
56 2S -0.00000 -0.02545 -0.00620 0.02021 0.01607
57 2PX 0.00000 0.00956 0.00311 -0.01096 -0.00700
58 2PY 0.00000 0.02028 0.00549 -0.02170 -0.01505
59 2PZ 0.01859 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.00000 0.00760 -0.00131 0.00390 0.00040
51 52 53 54 55
51 2PY 0.32341
52 2PZ 0.00000 0.19952
53 17 H 1S 0.04881 0.00000 0.27561
54 18 H 1S -0.25356 -0.00000 -0.07077 0.26625
55 19 C 1S -0.00602 -0.00000 0.00005 0.00262 1.03379
56 2S 0.02467 0.00000 -0.00151 -0.01068 -0.10428
57 2PX -0.01509 -0.00000 -0.00519 0.01115 -0.00451
58 2PY -0.01873 -0.00000 -0.00202 0.01045 0.00204
59 2PZ 0.00000 -0.01935 0.00000 -0.00000 0.00000
60 20 H 1S 0.00612 0.00000 0.00185 -0.00456 -0.05711
56 57 58 59 60
56 2S 0.42201
57 2PX 0.02347 0.32338
58 2PY -0.01122 -0.01330 0.30057
59 2PZ -0.00000 -0.00000 0.00000 0.35678
60 20 H 1S 0.14931 0.25566 -0.08706 -0.00000 0.26862
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06765
2 2S -0.05295 0.86953
3 2PX 0.00000 0.00000 0.62174
4 2PY 0.00000 0.00000 -0.00000 0.62495
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.66467
6 2 C 1S 0.00000 -0.00224 -0.00588 -0.00073 -0.00000
7 2S -0.00222 0.02769 0.09506 0.01142 0.00000
8 2PX -0.00582 0.09696 0.11168 0.02589 0.00000
9 2PY -0.00079 0.01248 0.02701 -0.00399 0.00000
10 2PZ -0.00000 0.00000 0.00000 -0.00000 0.07803
11 3 C 1S -0.00000 0.00002 0.00004 0.00004 0.00000
12 2S 0.00002 -0.00173 -0.00269 -0.00377 0.00000
13 2PX 0.00004 -0.00349 -0.00195 -0.00136 0.00000
14 2PY 0.00006 -0.00467 -0.00433 -0.00331 0.00000
15 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00071
16 4 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000
17 2S 0.00000 -0.00108 -0.00006 -0.00160 -0.00000
18 2PX 0.00000 -0.00006 -0.00033 -0.00021 0.00000
19 2PY 0.00001 -0.00160 -0.00021 -0.00209 0.00000
20 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00144
21 5 C 1S -0.00000 0.00002 0.00001 0.00007 0.00000
22 2S 0.00002 -0.00167 -0.00066 -0.00584 0.00000
23 2PX 0.00001 -0.00088 0.00025 -0.00036 0.00000
24 2PY 0.00008 -0.00701 -0.00213 -0.00886 0.00000
25 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00076
26 6 H 1S 0.00013 -0.00887 -0.01518 -0.00014 -0.00000
27 7 H 1S -0.00000 0.00041 0.00069 0.00021 0.00000
28 8 H 1S -0.00000 0.00041 0.00034 0.00057 -0.00000
29 9 C 1S 0.00000 0.00000 0.00000 -0.00000 0.00000
30 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000
31 2PX -0.00000 0.00000 -0.00000 0.00000 -0.00000
32 2PY -0.00000 0.00000 0.00000 0.00001 -0.00000
33 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00001
34 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
35 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000
36 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000
37 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00000
38 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000
39 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
40 12 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000
41 13 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000
42 14 C 1S 0.00000 -0.00173 -0.00024 -0.00492 -0.00000
43 2S -0.00171 0.02989 0.00417 0.09508 0.00000
44 2PX -0.00034 0.00816 -0.00280 0.01491 0.00000
45 2PY -0.00493 0.09818 0.00990 0.13117 0.00000
46 2PZ -0.00000 0.00000 -0.00000 0.00000 0.05333
47 15 H 1S 0.00014 -0.01041 -0.00521 -0.00993 -0.00000
48 16 C 1S -0.00000 0.00002 0.00000 0.00006 0.00000
49 2S 0.00001 -0.00166 -0.00044 -0.00483 0.00000
50 2PX -0.00000 0.00017 0.00014 -0.00047 0.00000
51 2PY 0.00007 -0.00690 -0.00008 -0.00990 0.00000
52 2PZ -0.00000 0.00000 0.00000 0.00000 0.00148
53 17 H 1S 0.00001 -0.00153 0.00009 -0.00215 -0.00000
54 18 H 1S -0.00000 0.00044 -0.00001 0.00088 0.00000
55 19 C 1S 0.00000 -0.00224 -0.00369 -0.00293 0.00000
56 2S -0.00220 0.02821 0.06002 0.04701 0.00000
57 2PX -0.00368 0.06299 0.02330 0.06491 0.00000
58 2PY -0.00291 0.04743 0.06536 0.00655 0.00000
59 2PZ -0.00000 0.00000 -0.00000 0.00000 0.07800
60 20 H 1S 0.00013 -0.00923 -0.01420 -0.00123 0.00000
6 7 8 9 10
6 2 C 1S 2.06723
7 2S -0.05138 0.83781
8 2PX 0.00000 0.00000 0.61995
9 2PY 0.00000 0.00000 -0.00000 0.62445
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.73824
11 3 C 1S 0.00000 -0.00245 -0.00020 -0.00694 -0.00000
12 2S -0.00245 0.03070 0.00238 0.11038 0.00000
13 2PX -0.00030 0.00547 0.00049 0.00953 0.00000
14 2PY -0.00687 0.10840 0.00798 0.13867 0.00000
15 2PZ -0.00000 0.00000 0.00000 0.00000 0.12447
16 4 C 1S -0.00000 0.00002 0.00001 0.00008 0.00000
17 2S 0.00002 -0.00167 -0.00088 -0.00701 -0.00000
18 2PX 0.00001 -0.00066 0.00025 -0.00213 -0.00000
19 2PY 0.00007 -0.00584 -0.00036 -0.00886 -0.00000
20 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00076
21 5 C 1S 0.00000 0.00001 0.00001 0.00000 -0.00000
22 2S 0.00001 -0.00115 -0.00104 -0.00071 -0.00000
23 2PX 0.00001 -0.00104 -0.00005 -0.00152 -0.00000
24 2PY 0.00000 -0.00071 -0.00152 0.00022 -0.00000
25 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00252
26 6 H 1S -0.00700 0.14509 0.14631 0.10450 -0.00000
27 7 H 1S 0.00014 -0.00976 -0.00533 -0.00856 -0.00000
28 8 H 1S -0.00000 0.00001 0.00000 0.00001 0.00000
29 9 C 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000
30 2S -0.00000 0.00007 -0.00000 0.00022 0.00000
31 2PX -0.00000 0.00000 0.00000 -0.00000 -0.00000
32 2PY -0.00000 0.00016 -0.00001 0.00040 -0.00000
33 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.00005
34 10 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00000
35 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000
36 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000
37 2PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000
38 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000
39 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
40 12 H 1S -0.00000 0.00001 -0.00000 0.00002 -0.00000
41 13 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000
42 14 C 1S -0.00000 0.00002 0.00002 0.00004 0.00000
43 2S 0.00002 -0.00208 -0.00170 -0.00376 0.00000
44 2PX 0.00003 -0.00300 -0.00149 -0.00174 -0.00000
45 2PY 0.00003 -0.00335 -0.00344 -0.00289 -0.00000
46 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00002
47 15 H 1S -0.00000 0.00033 0.00053 0.00018 0.00000
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S 0.00000 -0.00043 -0.00003 -0.00071 0.00000
50 2PX 0.00000 -0.00009 -0.00009 -0.00024 -0.00000
51 2PY 0.00000 -0.00063 -0.00010 -0.00068 -0.00000
52 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00051
53 17 H 1S 0.00000 -0.00020 -0.00012 -0.00014 0.00000
54 18 H 1S -0.00000 0.00001 -0.00001 0.00001 -0.00000
55 19 C 1S -0.00000 0.00003 0.00010 0.00000 0.00000
56 2S 0.00003 -0.00255 -0.00786 -0.00031 0.00000
57 2PX 0.00009 -0.00780 -0.01119 0.00025 0.00000
58 2PY 0.00000 -0.00029 -0.00116 0.00033 -0.00000
59 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00275
60 20 H 1S -0.00000 0.00040 0.00092 -0.00001 0.00000
11 12 13 14 15
11 3 C 1S 2.06753
12 2S -0.05175 0.84362
13 2PX 0.00000 0.00000 0.64454
14 2PY 0.00000 0.00000 0.00000 0.59889
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.73539
16 4 C 1S 0.00000 -0.00220 -0.00368 -0.00291 0.00000
17 2S -0.00224 0.02821 0.06299 0.04743 0.00000
18 2PX -0.00369 0.06002 0.02330 0.06536 0.00000
19 2PY -0.00293 0.04701 0.06491 0.00655 0.00000
20 2PZ -0.00000 0.00000 0.00000 0.00000 0.07800
21 5 C 1S -0.00000 0.00003 0.00009 0.00000 0.00000
22 2S 0.00003 -0.00255 -0.00780 -0.00029 -0.00000
23 2PX 0.00010 -0.00786 -0.01119 -0.00116 -0.00000
24 2PY 0.00000 -0.00031 0.00025 0.00033 -0.00000
25 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00275
26 6 H 1S 0.00015 -0.00983 -0.00117 -0.01280 -0.00000
27 7 H 1S -0.00698 0.14550 0.22421 0.02626 0.00000
28 8 H 1S -0.00000 0.00040 0.00072 0.00020 -0.00000
29 9 C 1S -0.00000 0.00003 0.00000 0.00007 0.00000
30 2S 0.00003 -0.00384 -0.00017 -0.00728 -0.00000
31 2PX 0.00001 -0.00098 -0.00011 -0.00042 -0.00000
32 2PY 0.00006 -0.00596 -0.00147 -0.00777 -0.00000
33 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00007
34 10 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
35 2S -0.00000 0.00007 0.00003 0.00014 0.00000
36 2PX -0.00000 0.00005 0.00001 0.00008 0.00000
37 2PY -0.00000 0.00015 0.00008 0.00019 0.00000
38 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00007
39 11 H 1S 0.00000 -0.00000 0.00001 0.00000 -0.00000
40 12 H 1S 0.00002 -0.00184 0.00013 -0.00209 -0.00000
41 13 H 1S 0.00000 -0.00000 -0.00000 -0.00001 0.00000
42 14 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
43 2S -0.00000 0.00005 0.00002 0.00015 0.00000
44 2PX -0.00000 0.00004 0.00000 0.00007 0.00000
45 2PY -0.00000 0.00013 0.00005 0.00028 0.00000
46 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00005
47 15 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000
48 16 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
49 2S -0.00000 0.00000 0.00000 0.00000 0.00000
50 2PX -0.00000 0.00000 0.00000 0.00000 0.00000
51 2PY -0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000
53 17 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000
54 18 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000
56 2S 0.00001 -0.00123 -0.00171 -0.00017 -0.00000
57 2PX 0.00001 -0.00171 -0.00166 -0.00064 0.00000
58 2PY 0.00000 -0.00017 -0.00064 -0.00009 -0.00000
59 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00256
60 20 H 1S -0.00000 0.00001 0.00001 0.00001 0.00000
16 17 18 19 20
16 4 C 1S 2.06765
17 2S -0.05295 0.86953
18 2PX 0.00000 0.00000 0.62174
19 2PY 0.00000 0.00000 -0.00000 0.62495
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.66467
21 5 C 1S 0.00000 -0.00224 -0.00588 -0.00073 -0.00000
22 2S -0.00222 0.02769 0.09506 0.01142 0.00000
23 2PX -0.00582 0.09696 0.11168 0.02589 0.00000
24 2PY -0.00079 0.01248 0.02701 -0.00399 0.00000
25 2PZ -0.00000 0.00000 0.00000 0.00000 0.07803
26 6 H 1S -0.00000 0.00041 0.00034 0.00057 0.00000
27 7 H 1S 0.00013 -0.00923 -0.01420 -0.00123 -0.00000
28 8 H 1S 0.00013 -0.00887 -0.01518 -0.00014 -0.00000
29 9 C 1S 0.00000 -0.00173 -0.00024 -0.00492 -0.00000
30 2S -0.00171 0.02989 0.00417 0.09508 0.00000
31 2PX -0.00034 0.00816 -0.00280 0.01491 0.00000
32 2PY -0.00493 0.09818 0.00990 0.13117 0.00000
33 2PZ -0.00000 0.00000 0.00000 0.00000 0.05333
34 10 C 1S -0.00000 0.00002 0.00000 0.00006 -0.00000
35 2S 0.00001 -0.00166 -0.00044 -0.00483 0.00000
36 2PX -0.00000 0.00017 0.00014 -0.00047 0.00000
37 2PY 0.00007 -0.00690 -0.00008 -0.00990 0.00000
38 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00148
39 11 H 1S 0.00001 -0.00153 0.00009 -0.00215 0.00000
40 12 H 1S 0.00014 -0.01041 -0.00521 -0.00993 -0.00000
41 13 H 1S -0.00000 0.00044 -0.00001 0.00088 0.00000
42 14 C 1S 0.00000 0.00000 0.00000 -0.00000 0.00000
43 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000
44 2PX -0.00000 0.00000 -0.00000 0.00000 -0.00000
45 2PY -0.00000 0.00000 0.00000 0.00001 -0.00000
46 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00001
47 15 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000
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51 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00000
52 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000
53 17 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000
54 18 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000
55 19 C 1S -0.00000 0.00002 0.00004 0.00004 0.00000
56 2S 0.00002 -0.00173 -0.00269 -0.00377 0.00000
57 2PX 0.00004 -0.00349 -0.00195 -0.00136 0.00000
58 2PY 0.00006 -0.00467 -0.00433 -0.00331 0.00000
59 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00071
60 20 H 1S -0.00000 0.00041 0.00069 0.00021 0.00000
21 22 23 24 25
21 5 C 1S 2.06723
22 2S -0.05138 0.83781
23 2PX 0.00000 0.00000 0.61995
24 2PY 0.00000 0.00000 -0.00000 0.62445
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.73824
26 6 H 1S -0.00000 0.00001 0.00000 0.00001 -0.00000
27 7 H 1S -0.00000 0.00040 0.00092 -0.00001 0.00000
28 8 H 1S -0.00700 0.14509 0.14631 0.10450 0.00000
29 9 C 1S -0.00000 0.00002 0.00002 0.00004 0.00000
30 2S 0.00002 -0.00208 -0.00170 -0.00376 0.00000
31 2PX 0.00003 -0.00300 -0.00149 -0.00174 -0.00000
32 2PY 0.00003 -0.00335 -0.00344 -0.00289 -0.00000
33 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00002
34 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
35 2S 0.00000 -0.00043 -0.00003 -0.00071 0.00000
36 2PX 0.00000 -0.00009 -0.00009 -0.00024 -0.00000
37 2PY 0.00000 -0.00063 -0.00010 -0.00068 -0.00000
38 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00051
39 11 H 1S 0.00000 -0.00020 -0.00012 -0.00014 0.00000
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41 13 H 1S -0.00000 0.00001 -0.00001 0.00001 -0.00000
42 14 C 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000
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51 2PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000
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55 19 C 1S 0.00000 -0.00245 -0.00020 -0.00694 -0.00000
56 2S -0.00245 0.03070 0.00238 0.11038 0.00000
57 2PX -0.00030 0.00547 0.00049 0.00953 0.00000
58 2PY -0.00687 0.10840 0.00798 0.13867 0.00000
59 2PZ -0.00000 0.00000 -0.00000 0.00000 0.12447
60 20 H 1S 0.00014 -0.00976 -0.00533 -0.00856 -0.00000
26 27 28 29 30
26 6 H 1S 0.53975
27 7 H 1S -0.00379 0.53594
28 8 H 1S 0.00000 -0.00003 0.53975
29 9 C 1S 0.00000 0.00002 0.00001 2.06763
30 2S -0.00000 -0.00179 -0.00119 -0.05165 0.84093
31 2PX 0.00000 -0.00012 -0.00094 0.00000 0.00000
32 2PY -0.00001 -0.00185 -0.00088 0.00000 0.00000
33 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000
34 10 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00301
35 2S 0.00000 0.00001 -0.00035 -0.00303 0.03018
36 2PX 0.00000 0.00000 -0.00051 -0.00355 0.04755
37 2PY 0.00000 0.00002 0.00037 -0.00526 0.07410
38 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000
39 11 H 1S 0.00000 0.00000 0.00055 0.00012 -0.00695
40 12 H 1S -0.00000 0.00094 0.00002 -0.00679 0.14081
41 13 H 1S -0.00000 -0.00000 -0.00002 0.00017 -0.01002
42 14 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00000
43 2S -0.00119 -0.00000 -0.00000 -0.00000 0.00000
44 2PX -0.00094 -0.00000 0.00000 -0.00000 0.00000
45 2PY -0.00088 -0.00001 -0.00001 -0.00000 0.00000
46 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000
47 15 H 1S 0.00002 0.00000 -0.00000 0.00000 -0.00000
48 16 C 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000
49 2S -0.00035 -0.00000 0.00000 -0.00000 0.00000
50 2PX -0.00051 0.00000 0.00000 -0.00000 0.00000
51 2PY 0.00037 -0.00000 0.00000 0.00000 -0.00000
52 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000
53 17 H 1S 0.00055 0.00000 0.00000 0.00000 -0.00000
54 18 H 1S -0.00002 -0.00000 -0.00000 -0.00000 0.00000
55 19 C 1S -0.00000 -0.00000 0.00015 0.00000 -0.00000
56 2S 0.00040 0.00001 -0.00983 -0.00000 0.00005
57 2PX 0.00072 0.00001 -0.00117 -0.00000 0.00002
58 2PY 0.00020 0.00001 -0.01280 -0.00000 0.00015
59 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000
60 20 H 1S -0.00003 0.00000 -0.00379 0.00000 -0.00000
31 32 33 34 35
31 2PX 0.65987
32 2PY 0.00000 0.57633
33 2PZ 0.00000 0.00000 0.73183
34 10 C 1S -0.00388 -0.00470 0.00000 2.06945
35 2S 0.05509 0.06038 0.00000 -0.05326 0.86202
36 2PX 0.00045 0.06471 0.00000 0.00000 0.00000
37 2PY 0.07035 0.02141 0.00000 0.00000 0.00000
38 2PZ -0.00000 -0.00000 0.15321 0.00000 0.00000
39 11 H 1S -0.01450 -0.00224 0.00000 -0.00674 0.13554
40 12 H 1S 0.24359 0.01005 0.00000 0.00017 -0.01035
41 13 H 1S -0.00052 -0.01264 -0.00000 -0.00688 0.14213
42 14 C 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000
43 2S 0.00000 0.00000 0.00000 -0.00000 0.00000
44 2PX -0.00000 0.00000 -0.00000 0.00000 -0.00000
45 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000
46 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000
47 15 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000
48 16 C 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000
49 2S -0.00000 0.00000 0.00000 0.00000 -0.00000
50 2PX -0.00000 0.00000 0.00000 -0.00000 0.00000
51 2PY -0.00000 -0.00000 0.00000 0.00000 -0.00000
52 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000
53 17 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000
54 18 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000
55 19 C 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000
56 2S 0.00004 0.00013 0.00000 -0.00000 0.00000
57 2PX 0.00000 0.00005 -0.00000 -0.00000 0.00000
58 2PY 0.00007 0.00028 -0.00000 -0.00000 0.00000
59 2PZ 0.00000 0.00000 -0.00005 -0.00000 0.00000
60 20 H 1S -0.00000 -0.00001 -0.00000 0.00000 -0.00000
36 37 38 39 40
36 2PX 0.65960
37 2PY 0.00000 0.65705
38 2PZ 0.00000 0.00000 0.66320
39 11 H 1S 0.24877 0.00622 0.00000 0.53847
40 12 H 1S -0.01518 -0.00158 0.00000 0.00196 0.54486
41 13 H 1S 0.02798 0.22347 0.00000 -0.02115 -0.00499
42 14 C 1S -0.00000 0.00000 -0.00000 0.00000 0.00000
43 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
44 2PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000
45 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000
48 16 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000
49 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000
50 2PX -0.00000 0.00000 0.00000 0.00000 0.00000
51 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000
52 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000
54 18 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000
55 19 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000
56 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000
57 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000
58 2PY 0.00000 0.00000 -0.00000 -0.00001 -0.00001
59 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000
60 20 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 13 H 1S 0.51947
42 14 C 1S -0.00000 2.06763
43 2S 0.00000 -0.05165 0.84093
44 2PX -0.00000 0.00000 0.00000 0.65987
45 2PY -0.00000 0.00000 0.00000 0.00000 0.57633
46 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S -0.00000 -0.00679 0.14081 0.24359 0.01005
48 16 C 1S -0.00000 0.00000 -0.00301 -0.00388 -0.00470
49 2S 0.00000 -0.00303 0.03018 0.05509 0.06038
50 2PX -0.00000 -0.00355 0.04755 0.00045 0.06471
51 2PY 0.00000 -0.00526 0.07410 0.07035 0.02141
52 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000
53 17 H 1S 0.00000 0.00012 -0.00695 -0.01450 -0.00224
54 18 H 1S -0.00000 0.00017 -0.01002 -0.00052 -0.01264
55 19 C 1S -0.00000 -0.00000 0.00003 0.00001 0.00006
56 2S 0.00000 0.00003 -0.00384 -0.00098 -0.00596
57 2PX 0.00000 0.00000 -0.00017 -0.00011 -0.00147
58 2PY 0.00000 0.00007 -0.00728 -0.00042 -0.00777
59 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000
60 20 H 1S -0.00000 0.00002 -0.00179 -0.00012 -0.00185
46 47 48 49 50
46 2PZ 0.73183
47 15 H 1S 0.00000 0.54486
48 16 C 1S -0.00000 0.00017 2.06945
49 2S 0.00000 -0.01035 -0.05326 0.86202
50 2PX 0.00000 -0.01518 0.00000 0.00000 0.65960
51 2PY 0.00000 -0.00158 0.00000 0.00000 0.00000
52 2PZ 0.15321 -0.00000 0.00000 0.00000 0.00000
53 17 H 1S -0.00000 0.00196 -0.00674 0.13554 0.24877
54 18 H 1S 0.00000 -0.00499 -0.00688 0.14213 0.02798
55 19 C 1S -0.00000 0.00002 0.00000 -0.00000 -0.00000
56 2S 0.00000 -0.00184 -0.00000 0.00007 0.00005
57 2PX -0.00000 0.00013 -0.00000 0.00003 0.00001
58 2PY 0.00000 -0.00209 -0.00000 0.00014 0.00008
59 2PZ 0.00007 -0.00000 0.00000 0.00000 0.00000
60 20 H 1S 0.00000 0.00094 -0.00000 0.00001 0.00000
51 52 53 54 55
51 2PY 0.65705
52 2PZ 0.00000 0.66320
53 17 H 1S 0.00622 0.00000 0.53847
54 18 H 1S 0.22347 0.00000 -0.02115 0.51947
55 19 C 1S -0.00000 0.00000 0.00000 0.00000 2.06753
56 2S 0.00015 0.00000 -0.00000 -0.00000 -0.05175
57 2PX 0.00008 0.00000 0.00001 -0.00000 0.00000
58 2PY 0.00019 -0.00000 0.00000 -0.00001 0.00000
59 2PZ -0.00000 -0.00007 0.00000 -0.00000 0.00000
60 20 H 1S 0.00002 -0.00000 0.00000 -0.00000 -0.00698
56 57 58 59 60
56 2S 0.84362
57 2PX 0.00000 0.64454
58 2PY 0.00000 0.00000 0.59889
59 2PZ 0.00000 0.00000 0.00000 0.73539
60 20 H 1S 0.14550 0.22421 0.02626 0.00000 0.53594
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99082 0.99543 0.99540 0.00003
2 2S 1.16306 0.58830 0.57477 0.01353
3 2PX 0.95971 0.48187 0.47784 0.00403
4 2PY 0.95513 0.48094 0.47419 0.00675
5 2PZ 0.87554 0.53211 0.34343 0.18868
6 2 C 1S 1.99084 0.99542 0.99543 -0.00001
7 2S 1.16539 0.58241 0.58298 -0.00057
8 2PX 0.97112 0.48349 0.48763 -0.00414
9 2PY 0.97782 0.48868 0.48914 -0.00046
10 2PZ 0.93565 0.48312 0.45253 0.03059
11 3 C 1S 1.99087 0.99543 0.99544 -0.00001
12 2S 1.16793 0.58346 0.58447 -0.00100
13 2PX 1.00020 0.49885 0.50136 -0.00251
14 2PY 0.94630 0.47189 0.47442 -0.00253
15 2PZ 0.93320 0.47949 0.45371 0.02579
16 4 C 1S 1.99082 0.99543 0.99540 0.00003
17 2S 1.16306 0.58830 0.57477 0.01353
18 2PX 0.95971 0.48187 0.47784 0.00403
19 2PY 0.95513 0.48094 0.47419 0.00675
20 2PZ 0.87554 0.53211 0.34343 0.18868
21 5 C 1S 1.99084 0.99542 0.99543 -0.00001
22 2S 1.16539 0.58241 0.58298 -0.00057
23 2PX 0.97112 0.48349 0.48763 -0.00414
24 2PY 0.97782 0.48868 0.48914 -0.00046
25 2PZ 0.93565 0.48312 0.45253 0.03059
26 6 H 1S 0.87680 0.43765 0.43915 -0.00151
27 7 H 1S 0.87295 0.43583 0.43712 -0.00129
28 8 H 1S 0.87680 0.43765 0.43915 -0.00151
29 9 C 1S 1.99095 0.99545 0.99549 -0.00004
30 2S 1.16807 0.57958 0.58849 -0.00891
31 2PX 1.02173 0.50796 0.51377 -0.00580
32 2PY 0.92111 0.45532 0.46579 -0.01047
33 2PZ 0.93831 0.45370 0.48461 -0.03090
34 10 C 1S 1.99122 0.99564 0.99558 0.00006
35 2S 1.21052 0.61625 0.59427 0.02198
36 2PX 1.02939 0.51975 0.50964 0.01012
37 2PY 1.02835 0.51912 0.50923 0.00989
38 2PZ 0.81731 0.55158 0.26573 0.28585
39 11 H 1S 0.87603 0.43081 0.44522 -0.01441
40 12 H 1S 0.87538 0.43873 0.43665 0.00207
41 13 H 1S 0.85830 0.42175 0.43655 -0.01480
42 14 C 1S 1.99095 0.99545 0.99549 -0.00004
43 2S 1.16807 0.57958 0.58849 -0.00891
44 2PX 1.02173 0.50796 0.51377 -0.00580
45 2PY 0.92111 0.45532 0.46579 -0.01047
46 2PZ 0.93831 0.45370 0.48461 -0.03090
47 15 H 1S 0.87538 0.43873 0.43665 0.00207
48 16 C 1S 1.99122 0.99564 0.99558 0.00006
49 2S 1.21052 0.61625 0.59427 0.02198
50 2PX 1.02939 0.51975 0.50964 0.01012
51 2PY 1.02835 0.51912 0.50923 0.00989
52 2PZ 0.81731 0.55158 0.26573 0.28585
53 17 H 1S 0.87603 0.43081 0.44522 -0.01441
54 18 H 1S 0.85830 0.42175 0.43655 -0.01480
55 19 C 1S 1.99087 0.99543 0.99544 -0.00001
56 2S 1.16793 0.58346 0.58447 -0.00100
57 2PX 1.00020 0.49885 0.50136 -0.00251
58 2PY 0.94630 0.47189 0.47442 -0.00253
59 2PZ 0.93320 0.47949 0.45371 0.02579
60 20 H 1S 0.87295 0.43583 0.43712 -0.00129
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.742637 0.464558 -0.026367 -0.008664 -0.026187 -0.024070
2 C 0.464558 4.784905 0.519267 -0.026187 -0.009988 0.388891
3 C -0.026367 0.519267 4.786476 0.466129 -0.033075 -0.023651
4 C -0.008664 -0.026187 0.466129 4.742637 0.464558 0.001307
5 C -0.026187 -0.009988 -0.033075 0.464558 4.784905 0.000026
6 H -0.024070 0.388891 -0.023651 0.001307 0.000026 0.539747
7 H 0.001306 -0.023508 0.388990 -0.024527 0.001312 -0.003786
8 H 0.001307 0.000026 0.001319 -0.024070 0.388891 0.000002
9 C 0.000004 0.000791 -0.027716 0.428108 -0.023314 -0.000014
10 C -0.000000 -0.000008 0.000733 -0.022311 -0.003488 0.000000
11 H -0.000000 -0.000000 0.000010 -0.003567 -0.000451 0.000000
12 H -0.000001 0.000022 -0.003783 -0.025411 0.001045 -0.000002
13 H 0.000000 0.000000 -0.000015 0.001313 0.000014 -0.000000
14 C 0.428108 -0.023314 0.000734 0.000004 0.000791 -0.003005
15 H -0.025411 0.001045 -0.000017 -0.000001 0.000022 0.000020
16 C -0.022311 -0.003488 0.000008 -0.000000 -0.000008 -0.000490
17 H -0.003567 -0.000451 -0.000013 -0.000000 -0.000000 0.000554
18 H 0.001313 0.000014 0.000000 0.000000 0.000000 -0.000018
19 C 0.466129 -0.033075 -0.010554 -0.026367 0.519267 0.001319
20 H -0.024527 0.001312 0.000033 0.001306 -0.023508 -0.000032
7 8 9 10 11 12
1 C 0.001306 0.001307 0.000004 -0.000000 -0.000000 -0.000001
2 C -0.023508 0.000026 0.000791 -0.000008 -0.000000 0.000022
3 C 0.388990 0.001319 -0.027716 0.000733 0.000010 -0.003783
4 C -0.024527 -0.024070 0.428108 -0.022311 -0.003567 -0.025411
5 C 0.001312 0.388891 -0.023314 -0.003488 -0.000451 0.001045
6 H -0.003786 0.000002 -0.000014 0.000000 0.000000 -0.000002
7 H 0.535943 -0.000032 -0.003740 0.000030 0.000001 0.000944
8 H -0.000032 0.539747 -0.003005 -0.000490 0.000554 0.000020
9 C -0.003740 -0.003005 4.773288 0.553970 -0.023569 0.387655
10 C 0.000030 -0.000490 0.553970 4.804802 0.383784 -0.026935
11 H 0.000001 0.000554 -0.023569 0.383784 0.538469 0.001965
12 H 0.000944 0.000020 0.387655 -0.026935 0.001965 0.544865
13 H -0.000002 -0.000018 -0.023016 0.386697 -0.021153 -0.004989
14 C -0.000013 -0.000014 0.000000 0.000000 -0.000000 -0.000000
15 H 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000000
16 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
17 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000000
18 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
19 C 0.000033 -0.023651 0.000734 0.000008 -0.000013 -0.000017
20 H 0.000002 -0.003786 -0.000013 0.000000 0.000002 0.000000
13 14 15 16 17 18
1 C 0.000000 0.428108 -0.025411 -0.022311 -0.003567 0.001313
2 C 0.000000 -0.023314 0.001045 -0.003488 -0.000451 0.000014
3 C -0.000015 0.000734 -0.000017 0.000008 -0.000013 0.000000
4 C 0.001313 0.000004 -0.000001 -0.000000 -0.000000 0.000000
5 C 0.000014 0.000791 0.000022 -0.000008 -0.000000 0.000000
6 H -0.000000 -0.003005 0.000020 -0.000490 0.000554 -0.000018
7 H -0.000002 -0.000013 0.000000 0.000000 0.000002 -0.000000
8 H -0.000018 -0.000014 -0.000002 0.000000 0.000000 -0.000000
9 C -0.023016 0.000000 -0.000000 0.000000 -0.000000 -0.000000
10 C 0.386697 0.000000 0.000000 -0.000000 0.000000 0.000000
11 H -0.021153 -0.000000 -0.000000 0.000000 -0.000000 0.000000
12 H -0.004989 -0.000000 0.000000 0.000000 -0.000000 -0.000000
13 H 0.519466 -0.000000 -0.000000 0.000000 0.000000 -0.000000
14 C -0.000000 4.773288 0.387655 0.553970 -0.023569 -0.023016
15 H -0.000000 0.387655 0.544865 -0.026935 0.001965 -0.004989
16 C 0.000000 0.553970 -0.026935 4.804802 0.383784 0.386697
17 H 0.000000 -0.023569 0.001965 0.383784 0.538469 -0.021153
18 H -0.000000 -0.023016 -0.004989 0.386697 -0.021153 0.519466
19 C 0.000000 -0.027716 -0.003783 0.000733 0.000010 -0.000015
20 H -0.000000 -0.003740 0.000944 0.000030 0.000001 -0.000002
19 20
1 C 0.466129 -0.024527
2 C -0.033075 0.001312
3 C -0.010554 0.000033
4 C -0.026367 0.001306
5 C 0.519267 -0.023508
6 H 0.001319 -0.000032
7 H 0.000033 0.000002
8 H -0.023651 -0.003786
9 C 0.000734 -0.000013
10 C 0.000008 0.000000
11 H -0.000013 0.000002
12 H -0.000017 0.000000
13 H 0.000000 -0.000000
14 C -0.027716 -0.003740
15 H -0.003783 0.000944
16 C 0.000733 0.000030
17 H 0.000010 0.000001
18 H -0.000015 -0.000002
19 C 4.786476 0.388990
20 H 0.388990 0.535943
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.207373 0.017565 -0.001770 -0.001181 -0.001767 -0.000158
2 C 0.017565 0.022683 -0.011975 -0.001767 -0.000516 0.000092
3 C -0.001770 -0.011975 0.017008 0.017218 0.000368 -0.000014
4 C -0.001181 -0.001767 0.017218 0.207373 0.017565 0.000002
5 C -0.001767 -0.000516 0.000368 0.017565 0.022683 -0.000001
6 H -0.000158 0.000092 -0.000014 0.000002 -0.000001 -0.001493
7 H 0.000003 -0.000013 0.000113 -0.000164 0.000004 0.000029
8 H 0.000002 -0.000001 0.000003 -0.000158 0.000092 0.000000
9 C 0.000006 0.000035 -0.000742 -0.020717 -0.000727 -0.000000
10 C 0.000000 0.000001 -0.000042 -0.003262 -0.000386 0.000000
11 H 0.000000 0.000000 -0.000000 0.000015 0.000046 -0.000000
12 H -0.000000 -0.000000 0.000031 -0.000144 0.000001 0.000000
13 H 0.000000 0.000000 -0.000000 0.000004 -0.000000 -0.000000
14 C -0.020717 -0.000727 0.000033 0.000006 0.000035 0.000021
15 H -0.000144 0.000001 -0.000000 -0.000000 -0.000000 -0.000000
16 C -0.003262 -0.000386 0.000004 0.000000 0.000001 -0.000007
17 H 0.000015 0.000046 -0.000001 0.000000 0.000000 0.000018
18 H 0.000004 -0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.017218 0.000368 -0.000501 -0.001770 -0.011975 0.000003
20 H -0.000164 0.000004 -0.000001 0.000003 -0.000013 -0.000000
7 8 9 10 11 12
1 C 0.000003 0.000002 0.000006 0.000000 0.000000 -0.000000
2 C -0.000013 -0.000001 0.000035 0.000001 0.000000 -0.000000
3 C 0.000113 0.000003 -0.000742 -0.000042 -0.000000 0.000031
4 C -0.000164 -0.000158 -0.020717 -0.003262 0.000015 -0.000144
5 C 0.000004 0.000092 -0.000727 -0.000386 0.000046 0.000001
6 H 0.000029 0.000000 -0.000000 0.000000 -0.000000 0.000000
7 H -0.001291 -0.000000 0.000031 -0.000000 -0.000000 -0.000001
8 H -0.000000 -0.001493 0.000021 -0.000007 0.000018 -0.000000
9 C 0.000031 0.000021 -0.058588 0.024055 -0.000125 0.000745
10 C -0.000000 -0.000007 0.024055 0.311117 -0.001597 -0.000333
11 H -0.000000 0.000018 -0.000125 -0.001597 -0.012741 0.000001
12 H -0.000001 -0.000000 0.000745 -0.000333 0.000001 0.001723
13 H 0.000000 0.000000 -0.000153 -0.001653 -0.000025 0.000052
14 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
16 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
18 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
19 C -0.000001 -0.000014 0.000033 0.000004 -0.000001 -0.000000
20 H 0.000000 0.000029 -0.000000 0.000000 -0.000000 0.000000
13 14 15 16 17 18
1 C 0.000000 -0.020717 -0.000144 -0.003262 0.000015 0.000004
2 C 0.000000 -0.000727 0.000001 -0.000386 0.000046 -0.000000
3 C -0.000000 0.000033 -0.000000 0.000004 -0.000001 0.000000
4 C 0.000004 0.000006 -0.000000 0.000000 0.000000 0.000000
5 C -0.000000 0.000035 -0.000000 0.000001 0.000000 0.000000
6 H -0.000000 0.000021 -0.000000 -0.000007 0.000018 0.000000
7 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
8 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
9 C -0.000153 -0.000000 0.000000 -0.000000 -0.000000 0.000000
10 C -0.001653 -0.000000 0.000000 -0.000000 0.000000 0.000000
11 H -0.000025 -0.000000 -0.000000 0.000000 0.000000 -0.000000
12 H 0.000052 0.000000 -0.000000 0.000000 -0.000000 0.000000
13 H -0.013027 0.000000 0.000000 0.000000 -0.000000 -0.000000
14 C 0.000000 -0.058588 0.000745 0.024055 -0.000125 -0.000153
15 H 0.000000 0.000745 0.001723 -0.000333 0.000001 0.000052
16 C 0.000000 0.024055 -0.000333 0.311117 -0.001597 -0.001653
17 H -0.000000 -0.000125 0.000001 -0.001597 -0.012741 -0.000025
18 H -0.000000 -0.000153 0.000052 -0.001653 -0.000025 -0.013027
19 C 0.000000 -0.000742 0.000031 -0.000042 -0.000000 -0.000000
20 H -0.000000 0.000031 -0.000001 -0.000000 -0.000000 0.000000
19 20
1 C 0.017218 -0.000164
2 C 0.000368 0.000004
3 C -0.000501 -0.000001
4 C -0.001770 0.000003
5 C -0.011975 -0.000013
6 H 0.000003 -0.000000
7 H -0.000001 0.000000
8 H -0.000014 0.000029
9 C 0.000033 -0.000000
10 C 0.000004 0.000000
11 H -0.000001 -0.000000
12 H -0.000000 0.000000
13 H 0.000000 -0.000000
14 C -0.000742 0.000031
15 H 0.000031 -0.000001
16 C -0.000042 -0.000000
17 H -0.000000 -0.000000
18 H -0.000000 0.000000
19 C 0.017008 0.000113
20 H 0.000113 -0.001291
Mulliken charges and spin densities:
1 2
1 C 0.055742 0.213022
2 C -0.040812 0.025410
3 C -0.038510 0.019734
4 C 0.055742 0.213022
5 C -0.040812 0.025410
6 H 0.123201 -0.001508
7 H 0.127046 -0.001291
8 H 0.123201 -0.001508
9 C -0.040164 -0.056126
10 C -0.076792 0.327896
11 H 0.123966 -0.014409
12 H 0.124621 0.002075
13 H 0.141703 -0.014803
14 C -0.040164 -0.056126
15 H 0.124621 0.002075
16 C -0.076792 0.327896
17 H 0.123966 -0.014409
18 H 0.141703 -0.014803
19 C -0.038510 0.019734
20 H 0.127046 -0.001291
Sum of Mulliken charges = 1.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.055742 0.213022
2 C 0.082389 0.023902
3 C 0.088536 0.018444
4 C 0.055742 0.213022
5 C 0.082389 0.023902
9 C 0.084457 -0.054051
10 C 0.188876 0.298683
14 C 0.084457 -0.054051
16 C 0.188876 0.298683
19 C 0.088536 0.018444
N-N= 4.458993310947D+02 E-N=-1.761452626493D+03 KE= 3.748927231104D+02
Symmetry AG KE= 1.816316541936D+02
Symmetry BG KE= 6.418600276601D+00
Symmetry AU KE= 4.703229421556D+00
Symmetry BU KE= 1.821392392186D+02
Symmetry AG SP= 3.945154186976D-14
Symmetry BG SP= 1.000000000000D+00
Symmetry AU SP= 3.667211089708D-15
Symmetry BU SP= 1.232928253908D-14
Orbital energies and kinetic energies (alpha):
1 2
1 (BU)--O -10.253566 15.585117
2 (AG)--O -10.253517 15.586644
3 (BU)--O -10.219293 15.578496
4 (AG)--O -10.219255 15.577988
5 (BU)--O -10.217924 15.598267
6 (AG)--O -10.217828 15.601203
7 (BU)--O -10.217734 15.588078
8 (AG)--O -10.217723 15.590270
9 (BU)--O -10.215385 15.593703
10 (AG)--O -10.215384 15.593720
11 (AG)--O -1.020765 1.393976
12 (BU)--O -0.961926 1.471765
13 (AG)--O -0.921664 1.480542
14 (BU)--O -0.899045 1.524979
15 (BU)--O -0.876871 1.590697
16 (AG)--O -0.787251 1.374453
17 (AG)--O -0.759616 1.386276
18 (BU)--O -0.722747 1.364567
19 (AG)--O -0.703794 1.182005
20 (AG)--O -0.650313 1.055122
21 (BU)--O -0.635120 1.097420
22 (BU)--O -0.603744 1.300229
23 (BU)--O -0.596031 1.140368
24 (AG)--O -0.587920 1.130017
25 (BU)--O -0.568381 1.157499
26 (BU)--O -0.552430 1.312608
27 (AG)--O -0.537363 1.205316
28 (AU)--O -0.533634 1.065514
29 (BU)--O -0.501196 1.182420
30 (AG)--O -0.492966 1.372847
31 (AG)--O -0.482686 1.302807
32 (BG)--O -0.473667 1.184104
33 (AU)--O -0.417975 1.285200
34 (BG)--O -0.394198 1.322577
35 (BG)--O -0.369759 1.406444
36 (AU)--V -0.177496 1.702899
37 (AU)--V -0.111271 1.818284
38 (BG)--V -0.094444 1.834096
39 (AU)--V -0.029595 2.009314
40 (BG)--V 0.060206 2.209493
41 (AG)--V 0.139511 2.355747
42 (BU)--V 0.149074 2.170568
43 (BU)--V 0.179250 2.607367
44 (AG)--V 0.196609 2.218660
45 (AG)--V 0.215435 2.941447
46 (BU)--V 0.221027 2.755474
47 (AG)--V 0.239899 3.095259
48 (BU)--V 0.241559 2.262776
49 (BU)--V 0.262127 2.765029
50 (AG)--V 0.285275 2.796855
51 (AG)--V 0.320505 2.880051
52 (BU)--V 0.343759 2.847373
53 (AG)--V 0.379612 2.642509
54 (BU)--V 0.398968 3.209446
55 (BU)--V 0.425567 2.913181
56 (AG)--V 0.438147 2.927629
57 (AG)--V 0.477676 3.136312
58 (BU)--V 0.505987 3.401065
59 (AG)--V 0.568200 3.425078
60 (BU)--V 0.582030 3.463597
Orbital energies and kinetic energies (beta):
1 2
1 (BU)--O -10.250590 15.588146
2 (AG)--O -10.250545 15.589625
3 (BU)--O -10.218988 15.578685
4 (AG)--O -10.218954 15.577995
5 (BU)--O -10.218580 15.589819
6 (AG)--O -10.218579 15.589788
7 (BU)--O -10.217697 15.598994
8 (AG)--O -10.217591 15.604307
9 (AG)--O -10.210918 15.595938
10 (BU)--O -10.210918 15.595937
11 (AG)--O -1.014712 1.390742
12 (BU)--O -0.954491 1.464577
13 (AG)--O -0.913794 1.473510
14 (BU)--O -0.897400 1.525964
15 (BU)--O -0.864672 1.580174
16 (AG)--O -0.781937 1.354062
17 (AG)--O -0.755563 1.389330
18 (BU)--O -0.718835 1.348958
19 (AG)--O -0.700667 1.167086
20 (AG)--O -0.648113 1.058010
21 (BU)--O -0.633052 1.098241
22 (BU)--O -0.601003 1.297839
23 (BU)--O -0.593244 1.137028
24 (AG)--O -0.585022 1.131515
25 (BU)--O -0.567659 1.153547
26 (BU)--O -0.549490 1.317992
27 (AG)--O -0.535407 1.203276
28 (AU)--O -0.517363 1.063860
29 (BU)--O -0.499578 1.177127
30 (AG)--O -0.491468 1.371653
31 (AG)--O -0.481111 1.301631
32 (BG)--O -0.450852 1.182907
33 (BG)--O -0.391018 1.322569
34 (AU)--O -0.388817 1.288654
35 (BG)--V -0.300529 1.409922
36 (AU)--V -0.147048 1.701467
37 (AU)--V -0.103161 1.818362
38 (BG)--V -0.073720 1.830362
39 (AU)--V -0.008235 2.008867
40 (BG)--V 0.076388 2.210954
41 (AG)--V 0.141941 2.333360
42 (BU)--V 0.150964 2.144767
43 (BU)--V 0.181106 2.614876
44 (AG)--V 0.198119 2.203619
45 (AG)--V 0.221057 2.964156
46 (BU)--V 0.226382 2.781201
47 (BU)--V 0.242933 2.252941
48 (AG)--V 0.246583 3.134414
49 (BU)--V 0.269280 2.763175
50 (AG)--V 0.290462 2.778705
51 (AG)--V 0.324234 2.887523
52 (BU)--V 0.347230 2.852864
53 (AG)--V 0.381088 2.643933
54 (BU)--V 0.401112 3.209009
55 (BU)--V 0.429896 2.925396
56 (AG)--V 0.440712 2.933941
57 (AG)--V 0.481463 3.144025
58 (BU)--V 0.511389 3.414307
59 (AG)--V 0.571922 3.430587
60 (BU)--V 0.585194 3.470525
Total kinetic energy from orbitals= 3.748927231104D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.02543 28.58292 10.19910 9.53424
2 C(13) -0.00086 -0.96557 -0.34454 -0.32208
3 C(13) -0.00167 -1.87670 -0.66965 -0.62600
4 C(13) 0.02543 28.58292 10.19910 9.53424
5 C(13) -0.00086 -0.96557 -0.34454 -0.32208
6 H(1) -0.00060 -2.67092 -0.95305 -0.89092
7 H(1) -0.00052 -2.31387 -0.82564 -0.77182
8 H(1) -0.00060 -2.67092 -0.95305 -0.89092
9 C(13) -0.01557 -17.50623 -6.24666 -5.83945
10 C(13) 0.03910 43.96100 15.68638 14.66381
11 H(1) -0.00509 -22.73200 -8.11134 -7.58258
12 H(1) 0.00068 3.02033 1.07773 1.00747
13 H(1) -0.00523 -23.37366 -8.34030 -7.79661
14 C(13) -0.01557 -17.50623 -6.24666 -5.83945
15 H(1) 0.00068 3.02033 1.07773 1.00747
16 C(13) 0.03910 43.96100 15.68638 14.66381
17 H(1) -0.00509 -22.73200 -8.11134 -7.58258
18 H(1) -0.00523 -23.37366 -8.34030 -7.79661
19 C(13) -0.00167 -1.87670 -0.66965 -0.62600
20 H(1) -0.00052 -2.31387 -0.82564 -0.77182
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.113170 -0.110003 0.223173
2 Atom -0.012074 -0.017651 0.029725
3 Atom -0.011228 -0.012954 0.024182
4 Atom -0.113170 -0.110003 0.223173
5 Atom -0.012074 -0.017651 0.029725
6 Atom 0.005593 -0.000548 -0.005045
7 Atom 0.007327 -0.003300 -0.004027
8 Atom 0.005593 -0.000548 -0.005045
9 Atom 0.014973 0.030337 -0.045311
10 Atom -0.168917 -0.164922 0.333840
11 Atom 0.029776 -0.020792 -0.008984
12 Atom 0.002060 0.002403 -0.004463
13 Atom -0.019502 0.027797 -0.008295
14 Atom 0.014973 0.030337 -0.045311
15 Atom 0.002060 0.002403 -0.004463
16 Atom -0.168917 -0.164922 0.333840
17 Atom 0.029776 -0.020792 -0.008984
18 Atom -0.019502 0.027797 -0.008295
19 Atom -0.011228 -0.012954 0.024182
20 Atom 0.007327 -0.003300 -0.004027
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.002741 -0.000000 0.000000
2 Atom -0.002518 0.000000 0.000000
3 Atom 0.005031 -0.000000 0.000000
4 Atom 0.002741 -0.000000 -0.000000
5 Atom -0.002518 -0.000000 0.000000
6 Atom 0.002263 -0.000000 0.000000
7 Atom -0.000015 -0.000000 0.000000
8 Atom 0.002263 0.000000 -0.000000
9 Atom 0.012964 0.000000 -0.000000
10 Atom -0.001140 0.000000 0.000000
11 Atom -0.005533 0.000000 -0.000000
12 Atom 0.003052 0.000000 -0.000000
13 Atom -0.016111 0.000000 -0.000000
14 Atom 0.012964 -0.000000 0.000000
15 Atom 0.003052 0.000000 0.000000
16 Atom -0.001140 -0.000000 -0.000000
17 Atom -0.005533 -0.000000 0.000000
18 Atom -0.016111 0.000000 -0.000000
19 Atom 0.005031 -0.000000 0.000000
20 Atom -0.000015 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.1148 -15.399 -5.495 -5.136 0.8661 -0.4999 0.0000
1 C(13) Bbb -0.1084 -14.549 -5.191 -4.853 0.4999 0.8661 0.0000
Bcc 0.2232 29.948 10.686 9.989 0.0000 0.0000 1.0000
Baa -0.0186 -2.499 -0.892 -0.833 0.3590 0.9333 -0.0000
2 C(13) Bbb -0.0111 -1.490 -0.532 -0.497 0.9333 -0.3590 -0.0000
Bcc 0.0297 3.989 1.423 1.331 0.0000 0.0000 1.0000
Baa -0.0172 -2.307 -0.823 -0.770 -0.6445 0.7646 -0.0000
3 C(13) Bbb -0.0070 -0.938 -0.335 -0.313 0.7646 0.6445 -0.0000
Bcc 0.0242 3.245 1.158 1.082 0.0000 0.0000 1.0000
Baa -0.1148 -15.399 -5.495 -5.136 0.8661 -0.4999 -0.0000
4 C(13) Bbb -0.1084 -14.549 -5.191 -4.853 0.4999 0.8661 -0.0000
Bcc 0.2232 29.948 10.686 9.989 0.0000 0.0000 1.0000
Baa -0.0186 -2.499 -0.892 -0.833 0.3590 0.9333 -0.0000
5 C(13) Bbb -0.0111 -1.490 -0.532 -0.497 0.9333 -0.3590 0.0000
Bcc 0.0297 3.989 1.423 1.331 0.0000 0.0000 1.0000
Baa -0.0050 -2.692 -0.961 -0.898 0.0000 0.0000 1.0000
6 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 -0.3123 0.9500 0.0000
Bcc 0.0063 3.381 1.206 1.128 0.9500 0.3123 0.0000
Baa -0.0040 -2.149 -0.767 -0.717 0.0000 0.0000 1.0000
7 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.0014 1.0000 0.0000
Bcc 0.0073 3.910 1.395 1.304 1.0000 -0.0014 0.0000
Baa -0.0050 -2.692 -0.961 -0.898 0.0000 0.0000 1.0000
8 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 -0.3123 0.9500 -0.0000
Bcc 0.0063 3.381 1.206 1.128 0.9500 0.3123 0.0000
Baa -0.0453 -6.080 -2.170 -2.028 0.0000 0.0000 1.0000
9 C(13) Bbb 0.0076 1.018 0.363 0.340 0.8688 -0.4951 0.0000
Bcc 0.0377 5.062 1.806 1.689 0.4951 0.8688 -0.0000
Baa -0.1692 -22.708 -8.103 -7.574 0.9665 0.2565 -0.0000
10 C(13) Bbb -0.1646 -22.090 -7.882 -7.369 -0.2565 0.9665 0.0000
Bcc 0.3338 44.798 15.985 14.943 0.0000 0.0000 1.0000
Baa -0.0214 -11.413 -4.072 -3.807 0.1075 0.9942 -0.0000
11 H(1) Bbb -0.0090 -4.793 -1.710 -1.599 0.0000 0.0000 1.0000
Bcc 0.0304 16.207 5.783 5.406 0.9942 -0.1075 0.0000
Baa -0.0045 -2.381 -0.850 -0.794 0.0000 0.0000 1.0000
12 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 0.7266 -0.6870 0.0000
Bcc 0.0053 2.821 1.007 0.941 0.6870 0.7266 -0.0000
Baa -0.0245 -13.055 -4.658 -4.355 0.9556 0.2946 0.0000
13 H(1) Bbb -0.0083 -4.426 -1.579 -1.476 0.0000 0.0000 1.0000
Bcc 0.0328 17.481 6.238 5.831 -0.2946 0.9556 -0.0000
Baa -0.0453 -6.080 -2.170 -2.028 0.0000 0.0000 1.0000
14 C(13) Bbb 0.0076 1.018 0.363 0.340 0.8688 -0.4951 0.0000
Bcc 0.0377 5.062 1.806 1.689 0.4951 0.8688 -0.0000
Baa -0.0045 -2.381 -0.850 -0.794 0.0000 0.0000 1.0000
15 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 0.7266 -0.6870 0.0000
Bcc 0.0053 2.821 1.007 0.941 0.6870 0.7266 -0.0000
Baa -0.1692 -22.708 -8.103 -7.574 0.9665 0.2565 -0.0000
16 C(13) Bbb -0.1646 -22.090 -7.882 -7.369 -0.2565 0.9665 -0.0000
Bcc 0.3338 44.798 15.985 14.943 0.0000 0.0000 1.0000
Baa -0.0214 -11.413 -4.072 -3.807 0.1075 0.9942 -0.0000
17 H(1) Bbb -0.0090 -4.793 -1.710 -1.599 0.0000 0.0000 1.0000
Bcc 0.0304 16.207 5.783 5.406 0.9942 -0.1075 0.0000
Baa -0.0245 -13.055 -4.658 -4.355 0.9556 0.2946 -0.0000
18 H(1) Bbb -0.0083 -4.426 -1.579 -1.476 0.0000 0.0000 1.0000
Bcc 0.0328 17.481 6.238 5.831 -0.2946 0.9556 -0.0000
Baa -0.0172 -2.307 -0.823 -0.770 -0.6445 0.7646 -0.0000
19 C(13) Bbb -0.0070 -0.938 -0.335 -0.313 0.7646 0.6445 0.0000
Bcc 0.0242 3.245 1.158 1.082 0.0000 0.0000 1.0000
Baa -0.0040 -2.149 -0.767 -0.717 0.0000 0.0000 1.0000
20 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.0014 1.0000 -0.0000
Bcc 0.0073 3.910 1.395 1.304 1.0000 -0.0014 -0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Nov 30 14:54:08 2018, MaxMem= 805306368 cpu: 0.8 elap: 0.1
(Enter /ihome/crc/build/gaussian/a03/g16/l9999.exe)
Test job not archived.
1\1\GINC-SMP-N92\SP\UB3LYP\STO-3G\C10H10(1+,2)\SHU8\30-Nov-2018\0\\#p
ub3lyp/sto-3g pop=(full,NOAB) iop(3/33=1,3/36=-1)\\Notitle\\1,2\C\C,1,
1.42115359\C,2,1.4021734,1,120.85704891\C,3,1.42244766,2,121.35373441,
1,0.,0\C,4,1.42115359,3,117.78921668,2,0.,0\H,2,1.09761941,1,119.76455
629,5,180.,0\H,3,1.09866227,2,119.62884041,1,180.,0\H,5,1.09761941,4,1
19.76455629,3,180.,0\C,4,1.49760663,3,119.17161712,2,180.,0\C,9,1.3442
6798,4,126.5934113,3,180.,0\H,10,1.09599008,9,122.64703396,4,0.,0\H,9,
1.10040656,4,114.43382075,3,0.,0\H,10,1.09622825,9,121.22829314,4,180.
,0\C,1,1.49760663,2,123.0391662,3,180.,0\H,14,1.10040656,1,114.4338207
5,2,180.,0\C,14,1.34426798,1,126.5934113,2,0.,0\H,16,1.09599008,14,122
.64703396,1,0.,0\H,16,1.09622825,14,121.22829314,1,180.,0\C,5,1.402173
4,4,120.85704891,3,0.,0\H,19,1.09866227,5,119.62884041,4,180.,0\\Versi
on=ES64L-G16RevA.03\State=2-BG\HF=-382.0813924\S2=0.777802\S2-1=0.\S2A
=0.750385\RMSD=7.968e-09\PG=C02H [SGH(C10H10)]\\@
ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR.
Job cpu time: 0 days 0 hours 0 minutes 12.7 seconds.
Elapsed time: 0 days 0 hours 0 minutes 1.7 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 16 at Fri Nov 30 14:54:08 2018.
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