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srDFT_G2/G09/Small_core/Molecules/avqz/C2H4.out
Pierre-Francois Loos 322bb66fe2 aug
2019-04-05 20:48:30 +02:00

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Entering Gaussian System, Link 0=g09
Input=C2H4.inp
Output=C2H4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43354/Gau-7325.inp" -scrdir="/mnt/beegfs/tmpdir/43354/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7326.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
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 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 15:51:30 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 RCC
H 1 RCH 2 HCC
H 1 RCH 2 HCC 3 180. 0
H 2 RCH 1 HCC 3 0. 0
H 2 RCH 1 HCC 3 180. 0
Variables:
RCC 1.32719
RCH 1.08577
HCC 121.95018
NAtoms= 6 NQM= 6 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
IAtWgt= 12 12 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1
AtZEff= 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
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 15:51:30 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/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 1.327189
3 1 0 0.921289 0.000000 -0.574572
4 1 0 -0.921289 0.000000 -0.574572
5 1 0 0.921289 0.000000 1.901761
6 1 0 -0.921289 0.000000 1.901761
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.327189 0.000000
3 H 1.085775 2.113165 0.000000
4 H 1.085775 2.113165 1.842578 0.000000
5 H 2.113165 1.085775 2.476333 3.086635 0.000000
6 H 2.113165 1.085775 3.086635 2.476333 1.842578
6
6 H 0.000000
Stoichiometry C2H4
Framework group D2H[C2"(C.C),SG(H4)]
Deg. of freedom 3
Full point group D2H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.663594
2 6 0 0.000000 0.000000 -0.663594
3 1 0 0.000000 0.921289 1.238166
4 1 0 0.000000 -0.921289 1.238166
5 1 0 0.000000 0.921289 -1.238166
6 1 0 0.000000 -0.921289 -1.238166
---------------------------------------------------------------------
Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140
Leave Link 202 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 140 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008
0.3398000000D+05 0.1468124114D-03
0.5089000000D+04 0.1116460016D-02
0.1157000000D+04 0.5890887108D-02
0.3266000000D+03 0.2421725547D-01
0.1061000000D+03 0.8317163879D-01
0.3811000000D+02 0.2205684777D+00
0.1475000000D+02 0.4287314969D+00
0.6035000000D+01 0.3643614225D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008
0.5089000000D+04 -0.1002265364D-04
0.3266000000D+03 -0.4365894368D-03
0.1061000000D+03 -0.1932312730D-02
0.3811000000D+02 -0.2148394772D-01
0.1475000000D+02 -0.9030916566D-01
0.6035000000D+01 -0.4187915117D+00
0.2530000000D+01 -0.5318019058D+00
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008
0.7355000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008
0.2905000000D+00 0.1000000000D+01
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.254011736008
0.1111000000D+00 0.1000000000D+01
Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.254011736008
0.4145000000D-01 0.1000000000D+01
Atom C1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 1.254011736008
0.3451000000D+02 0.3168785521D-01
0.7915000000D+01 0.2128943073D+00
0.2368000000D+01 0.8395867520D+00
Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.254011736008
0.8132000000D+00 0.1000000000D+01
Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.254011736008
0.2890000000D+00 0.1000000000D+01
Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.254011736008
0.1007000000D+00 0.1000000000D+01
Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.254011736008
0.3218000000D-01 0.1000000000D+01
Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.254011736008
0.1848000000D+01 0.1000000000D+01
Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.254011736008
0.6490000000D+00 0.1000000000D+01
Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.254011736008
0.2280000000D+00 0.1000000000D+01
Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.254011736008
0.7660000000D-01 0.1000000000D+01
Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.254011736008
0.1419000000D+01 0.1000000000D+01
Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.254011736008
0.4850000000D+00 0.1000000000D+01
Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.254011736008
0.1870000000D+00 0.1000000000D+01
Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.254011736008
0.1011000000D+01 0.1000000000D+01
Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.254011736008
0.4240000000D+00 0.1000000000D+01
Atom C2 Shell 21 S 8 bf 81 - 81 0.000000000000 0.000000000000 -1.254011736008
0.3398000000D+05 0.1468124114D-03
0.5089000000D+04 0.1116460016D-02
0.1157000000D+04 0.5890887108D-02
0.3266000000D+03 0.2421725547D-01
0.1061000000D+03 0.8317163879D-01
0.3811000000D+02 0.2205684777D+00
0.1475000000D+02 0.4287314969D+00
0.6035000000D+01 0.3643614225D+00
Atom C2 Shell 22 S 7 bf 82 - 82 0.000000000000 0.000000000000 -1.254011736008
0.5089000000D+04 -0.1002265364D-04
0.3266000000D+03 -0.4365894368D-03
0.1061000000D+03 -0.1932312730D-02
0.3811000000D+02 -0.2148394772D-01
0.1475000000D+02 -0.9030916566D-01
0.6035000000D+01 -0.4187915117D+00
0.2530000000D+01 -0.5318019058D+00
Atom C2 Shell 23 S 1 bf 83 - 83 0.000000000000 0.000000000000 -1.254011736008
0.7355000000D+00 0.1000000000D+01
Atom C2 Shell 24 S 1 bf 84 - 84 0.000000000000 0.000000000000 -1.254011736008
0.2905000000D+00 0.1000000000D+01
Atom C2 Shell 25 S 1 bf 85 - 85 0.000000000000 0.000000000000 -1.254011736008
0.1111000000D+00 0.1000000000D+01
Atom C2 Shell 26 S 1 bf 86 - 86 0.000000000000 0.000000000000 -1.254011736008
0.4145000000D-01 0.1000000000D+01
Atom C2 Shell 27 P 3 bf 87 - 89 0.000000000000 0.000000000000 -1.254011736008
0.3451000000D+02 0.3168785521D-01
0.7915000000D+01 0.2128943073D+00
0.2368000000D+01 0.8395867520D+00
Atom C2 Shell 28 P 1 bf 90 - 92 0.000000000000 0.000000000000 -1.254011736008
0.8132000000D+00 0.1000000000D+01
Atom C2 Shell 29 P 1 bf 93 - 95 0.000000000000 0.000000000000 -1.254011736008
0.2890000000D+00 0.1000000000D+01
Atom C2 Shell 30 P 1 bf 96 - 98 0.000000000000 0.000000000000 -1.254011736008
0.1007000000D+00 0.1000000000D+01
Atom C2 Shell 31 P 1 bf 99 - 101 0.000000000000 0.000000000000 -1.254011736008
0.3218000000D-01 0.1000000000D+01
Atom C2 Shell 32 D 1 bf 102 - 106 0.000000000000 0.000000000000 -1.254011736008
0.1848000000D+01 0.1000000000D+01
Atom C2 Shell 33 D 1 bf 107 - 111 0.000000000000 0.000000000000 -1.254011736008
0.6490000000D+00 0.1000000000D+01
Atom C2 Shell 34 D 1 bf 112 - 116 0.000000000000 0.000000000000 -1.254011736008
0.2280000000D+00 0.1000000000D+01
Atom C2 Shell 35 D 1 bf 117 - 121 0.000000000000 0.000000000000 -1.254011736008
0.7660000000D-01 0.1000000000D+01
Atom C2 Shell 36 F 1 bf 122 - 128 0.000000000000 0.000000000000 -1.254011736008
0.1419000000D+01 0.1000000000D+01
Atom C2 Shell 37 F 1 bf 129 - 135 0.000000000000 0.000000000000 -1.254011736008
0.4850000000D+00 0.1000000000D+01
Atom C2 Shell 38 F 1 bf 136 - 142 0.000000000000 0.000000000000 -1.254011736008
0.1870000000D+00 0.1000000000D+01
Atom C2 Shell 39 G 1 bf 143 - 151 0.000000000000 0.000000000000 -1.254011736008
0.1011000000D+01 0.1000000000D+01
Atom C2 Shell 40 G 1 bf 152 - 160 0.000000000000 0.000000000000 -1.254011736008
0.4240000000D+00 0.1000000000D+01
Atom H3 Shell 41 S 3 bf 161 - 161 0.000000000000 1.740983911482 2.339795424280
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H3 Shell 42 S 1 bf 162 - 162 0.000000000000 1.740983911482 2.339795424280
0.7977000000D+00 0.1000000000D+01
Atom H3 Shell 43 S 1 bf 163 - 163 0.000000000000 1.740983911482 2.339795424280
0.2581000000D+00 0.1000000000D+01
Atom H3 Shell 44 S 1 bf 164 - 164 0.000000000000 1.740983911482 2.339795424280
0.8989000000D-01 0.1000000000D+01
Atom H3 Shell 45 S 1 bf 165 - 165 0.000000000000 1.740983911482 2.339795424280
0.2363000000D-01 0.1000000000D+01
Atom H3 Shell 46 P 1 bf 166 - 168 0.000000000000 1.740983911482 2.339795424280
0.2292000000D+01 0.1000000000D+01
Atom H3 Shell 47 P 1 bf 169 - 171 0.000000000000 1.740983911482 2.339795424280
0.8380000000D+00 0.1000000000D+01
Atom H3 Shell 48 P 1 bf 172 - 174 0.000000000000 1.740983911482 2.339795424280
0.2920000000D+00 0.1000000000D+01
Atom H3 Shell 49 P 1 bf 175 - 177 0.000000000000 1.740983911482 2.339795424280
0.8480000000D-01 0.1000000000D+01
Atom H3 Shell 50 D 1 bf 178 - 182 0.000000000000 1.740983911482 2.339795424280
0.2062000000D+01 0.1000000000D+01
Atom H3 Shell 51 D 1 bf 183 - 187 0.000000000000 1.740983911482 2.339795424280
0.6620000000D+00 0.1000000000D+01
Atom H3 Shell 52 D 1 bf 188 - 192 0.000000000000 1.740983911482 2.339795424280
0.1900000000D+00 0.1000000000D+01
Atom H3 Shell 53 F 1 bf 193 - 199 0.000000000000 1.740983911482 2.339795424280
0.1397000000D+01 0.1000000000D+01
Atom H3 Shell 54 F 1 bf 200 - 206 0.000000000000 1.740983911482 2.339795424280
0.3600000000D+00 0.1000000000D+01
Atom H4 Shell 55 S 3 bf 207 - 207 0.000000000000 -1.740983911482 2.339795424280
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H4 Shell 56 S 1 bf 208 - 208 0.000000000000 -1.740983911482 2.339795424280
0.7977000000D+00 0.1000000000D+01
Atom H4 Shell 57 S 1 bf 209 - 209 0.000000000000 -1.740983911482 2.339795424280
0.2581000000D+00 0.1000000000D+01
Atom H4 Shell 58 S 1 bf 210 - 210 0.000000000000 -1.740983911482 2.339795424280
0.8989000000D-01 0.1000000000D+01
Atom H4 Shell 59 S 1 bf 211 - 211 0.000000000000 -1.740983911482 2.339795424280
0.2363000000D-01 0.1000000000D+01
Atom H4 Shell 60 P 1 bf 212 - 214 0.000000000000 -1.740983911482 2.339795424280
0.2292000000D+01 0.1000000000D+01
Atom H4 Shell 61 P 1 bf 215 - 217 0.000000000000 -1.740983911482 2.339795424280
0.8380000000D+00 0.1000000000D+01
Atom H4 Shell 62 P 1 bf 218 - 220 0.000000000000 -1.740983911482 2.339795424280
0.2920000000D+00 0.1000000000D+01
Atom H4 Shell 63 P 1 bf 221 - 223 0.000000000000 -1.740983911482 2.339795424280
0.8480000000D-01 0.1000000000D+01
Atom H4 Shell 64 D 1 bf 224 - 228 0.000000000000 -1.740983911482 2.339795424280
0.2062000000D+01 0.1000000000D+01
Atom H4 Shell 65 D 1 bf 229 - 233 0.000000000000 -1.740983911482 2.339795424280
0.6620000000D+00 0.1000000000D+01
Atom H4 Shell 66 D 1 bf 234 - 238 0.000000000000 -1.740983911482 2.339795424280
0.1900000000D+00 0.1000000000D+01
Atom H4 Shell 67 F 1 bf 239 - 245 0.000000000000 -1.740983911482 2.339795424280
0.1397000000D+01 0.1000000000D+01
Atom H4 Shell 68 F 1 bf 246 - 252 0.000000000000 -1.740983911482 2.339795424280
0.3600000000D+00 0.1000000000D+01
Atom H5 Shell 69 S 3 bf 253 - 253 0.000000000000 1.740983911482 -2.339795424280
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H5 Shell 70 S 1 bf 254 - 254 0.000000000000 1.740983911482 -2.339795424280
0.7977000000D+00 0.1000000000D+01
Atom H5 Shell 71 S 1 bf 255 - 255 0.000000000000 1.740983911482 -2.339795424280
0.2581000000D+00 0.1000000000D+01
Atom H5 Shell 72 S 1 bf 256 - 256 0.000000000000 1.740983911482 -2.339795424280
0.8989000000D-01 0.1000000000D+01
Atom H5 Shell 73 S 1 bf 257 - 257 0.000000000000 1.740983911482 -2.339795424280
0.2363000000D-01 0.1000000000D+01
Atom H5 Shell 74 P 1 bf 258 - 260 0.000000000000 1.740983911482 -2.339795424280
0.2292000000D+01 0.1000000000D+01
Atom H5 Shell 75 P 1 bf 261 - 263 0.000000000000 1.740983911482 -2.339795424280
0.8380000000D+00 0.1000000000D+01
Atom H5 Shell 76 P 1 bf 264 - 266 0.000000000000 1.740983911482 -2.339795424280
0.2920000000D+00 0.1000000000D+01
Atom H5 Shell 77 P 1 bf 267 - 269 0.000000000000 1.740983911482 -2.339795424280
0.8480000000D-01 0.1000000000D+01
Atom H5 Shell 78 D 1 bf 270 - 274 0.000000000000 1.740983911482 -2.339795424280
0.2062000000D+01 0.1000000000D+01
Atom H5 Shell 79 D 1 bf 275 - 279 0.000000000000 1.740983911482 -2.339795424280
0.6620000000D+00 0.1000000000D+01
Atom H5 Shell 80 D 1 bf 280 - 284 0.000000000000 1.740983911482 -2.339795424280
0.1900000000D+00 0.1000000000D+01
Atom H5 Shell 81 F 1 bf 285 - 291 0.000000000000 1.740983911482 -2.339795424280
0.1397000000D+01 0.1000000000D+01
Atom H5 Shell 82 F 1 bf 292 - 298 0.000000000000 1.740983911482 -2.339795424280
0.3600000000D+00 0.1000000000D+01
Atom H6 Shell 83 S 3 bf 299 - 299 0.000000000000 -1.740983911482 -2.339795424280
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H6 Shell 84 S 1 bf 300 - 300 0.000000000000 -1.740983911482 -2.339795424280
0.7977000000D+00 0.1000000000D+01
Atom H6 Shell 85 S 1 bf 301 - 301 0.000000000000 -1.740983911482 -2.339795424280
0.2581000000D+00 0.1000000000D+01
Atom H6 Shell 86 S 1 bf 302 - 302 0.000000000000 -1.740983911482 -2.339795424280
0.8989000000D-01 0.1000000000D+01
Atom H6 Shell 87 S 1 bf 303 - 303 0.000000000000 -1.740983911482 -2.339795424280
0.2363000000D-01 0.1000000000D+01
Atom H6 Shell 88 P 1 bf 304 - 306 0.000000000000 -1.740983911482 -2.339795424280
0.2292000000D+01 0.1000000000D+01
Atom H6 Shell 89 P 1 bf 307 - 309 0.000000000000 -1.740983911482 -2.339795424280
0.8380000000D+00 0.1000000000D+01
Atom H6 Shell 90 P 1 bf 310 - 312 0.000000000000 -1.740983911482 -2.339795424280
0.2920000000D+00 0.1000000000D+01
Atom H6 Shell 91 P 1 bf 313 - 315 0.000000000000 -1.740983911482 -2.339795424280
0.8480000000D-01 0.1000000000D+01
Atom H6 Shell 92 D 1 bf 316 - 320 0.000000000000 -1.740983911482 -2.339795424280
0.2062000000D+01 0.1000000000D+01
Atom H6 Shell 93 D 1 bf 321 - 325 0.000000000000 -1.740983911482 -2.339795424280
0.6620000000D+00 0.1000000000D+01
Atom H6 Shell 94 D 1 bf 326 - 330 0.000000000000 -1.740983911482 -2.339795424280
0.1900000000D+00 0.1000000000D+01
Atom H6 Shell 95 F 1 bf 331 - 337 0.000000000000 -1.740983911482 -2.339795424280
0.1397000000D+01 0.1000000000D+01
Atom H6 Shell 96 F 1 bf 338 - 344 0.000000000000 -1.740983911482 -2.339795424280
0.3600000000D+00 0.1000000000D+01
There are 81 symmetry adapted cartesian basis functions of AG symmetry.
There are 31 symmetry adapted cartesian basis functions of B1G symmetry.
There are 42 symmetry adapted cartesian basis functions of B2G symmetry.
There are 61 symmetry adapted cartesian basis functions of B3G symmetry.
There are 31 symmetry adapted cartesian basis functions of AU symmetry.
There are 81 symmetry adapted cartesian basis functions of B1U symmetry.
There are 61 symmetry adapted cartesian basis functions of B2U symmetry.
There are 42 symmetry adapted cartesian basis functions of B3U symmetry.
There are 61 symmetry adapted basis functions of AG symmetry.
There are 27 symmetry adapted basis functions of B1G symmetry.
There are 35 symmetry adapted basis functions of B2G symmetry.
There are 49 symmetry adapted basis functions of B3G symmetry.
There are 27 symmetry adapted basis functions of AU symmetry.
There are 61 symmetry adapted basis functions of B1U symmetry.
There are 49 symmetry adapted basis functions of B2U symmetry.
There are 35 symmetry adapted basis functions of B3U symmetry.
344 basis functions, 476 primitive gaussians, 430 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 33.4056044609 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 6 NActive= 6 NUniq= 2 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 Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/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
NBasis= 344 RedAO= T EigKep= 2.42D-06 NBF= 61 27 35 49 27 61 49 35
NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 61 27 35 49 27 61 49 35
Leave Link 302 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.36D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 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= -78.2686375099661
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
Virtual (B2G) (AG) (B2U) (B1U) (B3U) (AG) (B3G) (AG) (B2U)
(B2G) (B1U) (AG) (B1G) (B1U) (B3G) (B2U) (AG)
(B1U) (B3U) (B1U) (AU) (B2U) (B3G) (B2G) (B3U)
(AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1G) (B3G)
(B2G) (AG) (B1U) (B3U) (B1U) (AG) (B1U) (AU) (B3G)
(AG) (B1G) (B2G) (B2U) (AU) (B2U) (B1U) (B3U)
(B1U) (AG) (B2U) (B3U) (AG) (B3G) (B2G) (AG) (B3G)
(B1U) (B1G) (B2U) (B2G) (B1G) (B2U) (B1U) (B3G)
(B3U) (AU) (B1U) (AG) (B3G) (AG) (AU) (B3U) (B1U)
(AG) (B3G) (B2U) (B2G) (B3G) (B3U) (B2G) (AG)
(B2U) (B1U) (B3U) (B1G) (B1U) (AG) (B2U) (B2G)
(AU) (B3G) (B1U) (AG) (B3G) (B1U) (B1G) (B2U)
(B1U) (B2U) (AU) (B2G) (B3U) (AG) (B3G) (AG) (B1U)
(B1G) (AG) (B1G) (B3U) (B2U) (B3G) (B2G) (B2U)
(AU) (B1U) (B3G) (B1G) (AG) (B3U) (AG) (AU) (B3U)
(B2G) (B1U) (B2G) (B1U) (B2U) (B2U) (B3G) (AG)
(B3G) (B2G) (AG) (B2U) (B3U) (B1U) (B2U) (AG)
(AU) (B1G) (B3G) (B3U) (B1U) (B2G) (B2U) (B1U)
(B3U) (B1G) (AU) (AG) (B3U) (B1U) (B3G) (AU) (AG)
(B2U) (B1U) (B3G) (B2G) (B1G) (B3G) (AG) (AU)
(AG) (B2U) (B2G) (B1U) (B1G) (AG) (B3G) (B1U)
(B2G) (B3G) (AG) (B1U) (B3U) (B2U) (B1G) (B2U)
(AG) (B1U) (B3G) (AU) (B3U) (B2U) (B3U) (B2G)
(B2U) (B3G) (B1U) (B2G) (AU) (AG) (B1U) (B3G)
(AG) (B1G) (B1U) (B2U) (AU) (B3G) (B1G) (AG) (B2G)
(B1U) (B2G) (B3G) (B3U) (B1U) (B2U) (AG) (AU)
(B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B3U) (B1G)
(AG) (B3U) (B2U) (B1G) (AG) (B2G) (AG) (B3U) (AU)
(B2U) (B1G) (B2G) (B3G) (B1U) (B2U) (B3U) (AU)
(B2G) (AG) (B1U) (B3G) (B3U) (B1U) (B2U) (B1G)
(AG) (AG) (AU) (B3G) (B2G) (B2U) (B3U) (AG) (B1U)
(AG) (B2U) (B3G) (B2G) (B1U) (B3U) (AU) (B3G)
(B1G) (B2U) (AU) (B1U) (B2G) (B3G) (B1U) (B2G)
(B3U) (AG) (B1U) (B3G) (B1G) (B1U) (B1G) (B2U)
(AU) (B3U) (AG) (B2U) (AG) (B1U) (B2G) (B2U) (B3G)
(B3G) (B1U) (B2G) (AG) (AU) (B3U) (B2U) (B1G)
(B2G) (B3G) (AG) (B1G) (AU) (B1U) (B3G) (B3U)
(AG) (AU) (B1U) (B2G) (B2U) (B2U) (B1U) (B3U)
(B1G) (AG) (B3G) (B1U) (AU) (AG) (B2G) (B3G) (B2U)
(AG) (B1U) (B2U) (B3G) (B3G) (B1U) (AG) (B1U)
(B2U) (B3G) (B1U) (AG)
The electronic state of the initial guess is 1-AG.
Leave Link 401 at Fri Apr 5 15:51:32 2019, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
IVT= 580594 IEndB= 580594 NGot= 33554432 MDV= 33175809
LenX= 33175809 LenY= 32990468
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.
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
E= -77.9124225256387
DIIS: error= 5.22D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -77.9124225256387 IErMin= 1 ErrMin= 5.22D-02
ErrMax= 5.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 2.36D-01
IDIUse=3 WtCom= 4.78D-01 WtEn= 5.22D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.323 Goal= None Shift= 0.000
GapD= 0.323 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=8.90D-04 MaxDP=5.25D-02 OVMax= 1.73D-01
Cycle 2 Pass 0 IDiag 1:
RMSU= 4.11D-04 CP: 9.52D-01
E= -77.9968070967809 Delta-E= -0.084384571142 Rises=F Damp=T
DIIS: error= 1.88D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -77.9968070967809 IErMin= 2 ErrMin= 1.88D-02
ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-02 BMatP= 2.36D-01
IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01
Coeff-Com: -0.606D+00 0.161D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.492D+00 0.149D+01
Gap= 0.414 Goal= None Shift= 0.000
RMSDP=3.89D-04 MaxDP=3.35D-02 DE=-8.44D-02 OVMax= 5.35D-02
Cycle 3 Pass 0 IDiag 1:
RMSU= 2.42D-04 CP: 9.30D-01 1.72D+00
E= -78.0690036910255 Delta-E= -0.072196594245 Rises=F Damp=F
DIIS: error= 3.31D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -78.0690036910255 IErMin= 3 ErrMin= 3.31D-03
ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 4.50D-02
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02
Coeff-Com: -0.387D-01 0.270D-01 0.101D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.374D-01 0.261D-01 0.101D+01
Gap= 0.408 Goal= None Shift= 0.000
RMSDP=3.29D-05 MaxDP=1.94D-03 DE=-7.22D-02 OVMax= 7.43D-03
Cycle 4 Pass 0 IDiag 1:
RMSU= 1.98D-05 CP: 9.29D-01 1.78D+00 1.05D+00
E= -78.0693241077516 Delta-E= -0.000320416726 Rises=F Damp=F
DIIS: error= 5.30D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -78.0693241077516 IErMin= 4 ErrMin= 5.30D-04
ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-06 BMatP= 2.95D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03
Coeff-Com: 0.121D-01-0.178D-01-0.182D+00 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.120D-01-0.177D-01-0.181D+00 0.119D+01
Gap= 0.408 Goal= None Shift= 0.000
RMSDP=9.09D-06 MaxDP=3.35D-04 DE=-3.20D-04 OVMax= 1.65D-03
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -78.0693409914584 Delta-E= -0.000016883707 Rises=F Damp=F
DIIS: error= 1.25D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -78.0693409914584 IErMin= 1 ErrMin= 1.25D-04
ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 3.13D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.408 Goal= None Shift= 0.000
RMSDP=9.09D-06 MaxDP=3.35D-04 DE=-1.69D-05 OVMax= 3.18D-04
Cycle 6 Pass 1 IDiag 1:
RMSU= 1.59D-06 CP: 1.00D+00
E= -78.0693416653686 Delta-E= -0.000000673910 Rises=F Damp=F
DIIS: error= 4.24D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -78.0693416653686 IErMin= 2 ErrMin= 4.24D-05
ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 3.13D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.460D+00 0.146D+01
Coeff: -0.460D+00 0.146D+01
Gap= 0.408 Goal= None Shift= 0.000
RMSDP=8.39D-07 MaxDP=3.55D-05 DE=-6.74D-07 OVMax= 1.69D-04
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.96D-07 CP: 1.00D+00 1.51D+00
E= -78.0693417621285 Delta-E= -0.000000096760 Rises=F Damp=F
DIIS: error= 3.41D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -78.0693417621285 IErMin= 3 ErrMin= 3.41D-06
ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 3.64D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.547D-01 0.102D+00 0.953D+00
Coeff: -0.547D-01 0.102D+00 0.953D+00
Gap= 0.408 Goal= None Shift= 0.000
RMSDP=6.24D-08 MaxDP=3.26D-06 DE=-9.68D-08 OVMax= 1.51D-05
Cycle 8 Pass 1 IDiag 1:
RMSU= 4.23D-08 CP: 1.00D+00 1.54D+00 1.09D+00
E= -78.0693417628893 Delta-E= -0.000000000761 Rises=F Damp=F
DIIS: error= 9.81D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -78.0693417628893 IErMin= 4 ErrMin= 9.81D-07
ErrMax= 9.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 3.78D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.743D-02-0.317D-01 0.119D+00 0.905D+00
Coeff: 0.743D-02-0.317D-01 0.119D+00 0.905D+00
Gap= 0.408 Goal= None Shift= 0.000
RMSDP=2.09D-08 MaxDP=1.03D-06 DE=-7.61D-10 OVMax= 2.94D-06
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.27D-08 CP: 1.00D+00 1.54D+00 1.16D+00 1.21D+00
E= -78.0693417629533 Delta-E= -0.000000000064 Rises=F Damp=F
DIIS: error= 5.36D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -78.0693417629533 IErMin= 5 ErrMin= 5.36D-07
ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 3.42D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.614D-02-0.984D-02-0.127D+00-0.162D+00 0.129D+01
Coeff: 0.614D-02-0.984D-02-0.127D+00-0.162D+00 0.129D+01
Gap= 0.408 Goal= None Shift= 0.000
RMSDP=1.15D-08 MaxDP=4.12D-07 DE=-6.40D-11 OVMax= 3.02D-06
Cycle 10 Pass 1 IDiag 1:
RMSU= 1.93D-09 CP: 1.00D+00 1.54D+00 1.19D+00 1.40D+00 1.39D+00
E= -78.0693417629633 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 3.53D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -78.0693417629633 IErMin= 6 ErrMin= 3.53D-08
ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-14 BMatP= 3.04D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.167D-02 0.302D-02 0.292D-01 0.118D-01-0.292D+00 0.125D+01
Coeff: -0.167D-02 0.302D-02 0.292D-01 0.118D-01-0.292D+00 0.125D+01
Gap= 0.408 Goal= None Shift= 0.000
RMSDP=1.02D-09 MaxDP=5.07D-08 DE=-9.98D-12 OVMax= 3.13D-07
SCF Done: E(ROHF) = -78.0693417630 A.U. after 10 cycles
NFock= 10 Conv=0.10D-08 -V/T= 2.0016
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.794600936365D+01 PE=-2.480883504360D+02 EE= 5.866739484841D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 15:59:49 2019, MaxMem= 33554432 cpu: 495.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Range of M.O.s used for correlation: 1 344
NBasis= 344 NAE= 8 NBE= 8 NFC= 0 NFV= 0
NROrb= 344 NOA= 8 NOB= 8 NVA= 336 NVB= 336
**** Warning!!: The largest alpha MO coefficient is 0.10869090D+03
**** Warning!!: The largest beta MO coefficient is 0.10869090D+03
Singles contribution to E2= -0.2164069313D-14
Leave Link 801 at Fri Apr 5 16:00:36 2019, MaxMem= 33554432 cpu: 46.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 8 LenV= 30110370
LASXX= 20337733 LTotXX= 20337733 LenRXX= 40898469
LTotAB= 20560736 MaxLAS= 83195712 LenRXY= 0
NonZer= 61236202 LenScr= 93061120 LnRSAI= 83195712
LnScr1= 126877696 LExtra= 0 Total= 344032997
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 8 LenV= 30110370
LASXX= 20337733 LTotXX= 20337733 LenRXX= 39928379
LTotAB= 19590646 MaxLAS= 83195712 LenRXY= 0
NonZer= 60266112 LenScr= 91553792 LnRSAI= 83195712
LnScr1= 126877696 LExtra= 0 Total= 341555579
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 8.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1302770782D-01 E2= -0.4066569332D-01
alpha-beta T2 = 0.9177803871D-01 E2= -0.3338931796D+00
beta-beta T2 = 0.1302770782D-01 E2= -0.4066569332D-01
ANorm= 0.1057276432D+01
E2 = -0.4152245662D+00 EUMP2 = -0.78484566329176D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.78069341763D+02 E(PMP2)= -0.78484566329D+02
Leave Link 804 at Fri Apr 5 16:06:12 2019, MaxMem= 33554432 cpu: 320.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Would need an additional 1948833961 words for in-memory AO integral storage.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 92 IRICut= 115 DoRegI=T DoRafI=T ISym2E=-1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 92 NMatS0= 0 NMatT0= 46 NMatD0= 92 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
MP4(R+Q)= 0.31017241D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 9.5228603D-02 conv= 1.00D-05.
RLE energy= -0.4050391843
E3= -0.20575731D-01 EROMP3= -0.78505142060D+02
E4(SDQ)= -0.13451683D-02 ROMP4(SDQ)= -0.78506487228D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.40478306 E(Corr)= -78.474124819
NORM(A)= 0.10531768D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
Norm of the A-vectors is 3.8210754D-01 conv= 1.00D-05.
RLE energy= -0.4120839880
DE(Corr)= -0.42501282 E(CORR)= -78.494354586 Delta=-2.02D-02
NORM(A)= 0.10557951D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
Norm of the A-vectors is 2.8181594D-01 conv= 1.00D-05.
RLE energy= -0.4227870149
DE(Corr)= -0.42837557 E(CORR)= -78.497717335 Delta=-3.36D-03
NORM(A)= 0.10605587D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
Norm of the A-vectors is 1.8155115D-01 conv= 1.00D-05.
RLE energy= -0.4349584644
DE(Corr)= -0.43133401 E(CORR)= -78.500675772 Delta=-2.96D-03
NORM(A)= 0.10681050D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
Norm of the A-vectors is 2.8615975D-02 conv= 1.00D-05.
RLE energy= -0.4375112019
DE(Corr)= -0.43633508 E(CORR)= -78.505676838 Delta=-5.00D-03
NORM(A)= 0.10700585D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
Norm of the A-vectors is 5.0403711D-03 conv= 1.00D-05.
RLE energy= -0.4372064679
DE(Corr)= -0.43731208 E(CORR)= -78.506653840 Delta=-9.77D-04
NORM(A)= 0.10699048D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
Norm of the A-vectors is 9.7355415D-04 conv= 1.00D-05.
RLE energy= -0.4372008811
DE(Corr)= -0.43720039 E(CORR)= -78.506542153 Delta= 1.12D-04
NORM(A)= 0.10699091D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
Norm of the A-vectors is 3.2201280D-04 conv= 1.00D-05.
RLE energy= -0.4372023321
DE(Corr)= -0.43720336 E(CORR)= -78.506545124 Delta=-2.97D-06
NORM(A)= 0.10699081D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
Norm of the A-vectors is 9.0990641D-05 conv= 1.00D-05.
RLE energy= -0.4372018220
DE(Corr)= -0.43720180 E(CORR)= -78.506543563 Delta= 1.56D-06
NORM(A)= 0.10699079D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
Norm of the A-vectors is 2.6095953D-05 conv= 1.00D-05.
RLE energy= -0.4372021267
DE(Corr)= -0.43720204 E(CORR)= -78.506543800 Delta=-2.36D-07
NORM(A)= 0.10699079D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFJK 2 times, MxPair= 92
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
Norm of the A-vectors is 7.3435920D-06 conv= 1.00D-05.
RLE energy= -0.4372019801
DE(Corr)= -0.43720199 E(CORR)= -78.506543753 Delta= 4.68D-08
NORM(A)= 0.10699078D+01
CI/CC converged in 11 iterations to DelEn= 4.68D-08 Conv= 1.00D-07 ErrA1= 7.34D-06 Conv= 1.00D-05
Largest amplitude= 8.14D-02
Time for triples= 5734.03 seconds.
T4(CCSD)= -0.17621689D-01
T5(CCSD)= 0.50596945D-03
CCSD(T)= -0.78523659473D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 20:30:53 2019, MaxMem= 33554432 cpu: 9041.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
Virtual (AG) (B1U) (B2U) (B3G) (B3U) (B2G) (AG) (B1U)
(AG) (B2U) (B3G) (B2G) (B1U) (AG) (B1G) (B2U)
(B1U) (AG) (AU) (B3U) (B1U) (B2U) (B3G) (B3U)
(B2G) (AG) (B3G) (B2U) (AG) (B2G) (B3G) (B1G)
(B1U) (AG) (B2U) (B1U) (B1U) (AU) (B3U) (AG) (B1U)
(AG) (B3G) (B2U) (B1G) (B2G) (AU) (B2U) (B1U)
(B3U) (AG) (B2U) (B3G) (AG) (B2G) (B3U) (B1U)
(B3G) (AG) (B1G) (B2U) (B2G) (B1U) (B2U) (B1G)
(B1U) (AU) (B1U) (B3G) (AG) (B3U) (B3G) (B1U)
(AU) (B3U) (AG) (B3G) (AG) (B2U) (B3G) (B2G) (B2U)
(B3U) (B2G) (AG) (B1U) (B1G) (B1U) (B2G) (AG)
(B2U) (B3U) (AU) (B3G) (B1U) (B3G) (B1G) (B1U)
(AG) (B2U) (B2U) (B1U) (B2G) (AU) (AG) (B3U) (AG)
(B3G) (B1G) (B1U) (AG) (B2G) (B2U) (B3U) (B3G)
(AU) (B1G) (B1U) (B2U) (B1G) (B3G) (AU) (B3U)
(AG) (B2G) (B1U) (B3G) (AG) (B2U) (B3U) (B1U)
(B3G) (B2G) (B2U) (AG) (B2U) (B1U) (AU) (B2G)
(AG) (B3U) (AG) (B3G) (B1G) (B1U) (B2U) (B3U)
(B1G) (B2G) (B2U) (B1U) (B3U) (AU) (B3G) (AG)
(B1U) (AU) (B3U) (B1U) (AG) (B2U) (B3G) (B2G)
(B1G) (B3G) (AG) (AU) (B2U) (AG) (B2G) (B1U) (AG)
(B1G) (B3G) (B1U) (B2G) (B3G) (B1U) (AG) (B3U)
(B2U) (B1G) (B2U) (B3G) (B1U) (AU) (AG) (B2U)
(B3U) (B3U) (B2G) (B2U) (B3G) (B1U) (AU) (B2G)
(B3G) (AG) (B1U) (AG) (B1G) (B1U) (AU) (B2U) (B1G)
(B3G) (AG) (B2G) (B2G) (B1U) (B3G) (B3U) (B1U)
(B2U) (AG) (AU) (B1U) (B3G) (B2U) (B1U) (AG) (B3G)
(B3U) (B1G) (AG) (B2U) (B3U) (B1G) (AG) (B2G)
(AU) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (B3G)
(B2U) (AU) (B2G) (B1U) (B3U) (AG) (B3U) (B3G)
(B1G) (B2U) (AG) (B1U) (AU) (AG) (B3G) (B2G) (B3U)
(B2U) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2G)
(AU) (B3G) (B3U) (B2U) (B1G) (AU) (B2G) (B1U)
(B3G) (B3U) (B2G) (AG) (B1U) (B1U) (B1G) (B3G)
(B1U) (B1G) (B2U) (AU) (B3U) (AG) (B2G) (B2U)
(B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AU) (B3U)
(AG) (B2G) (B2U) (B1G) (B2G) (B3G) (AG) (B1G)
(AU) (B1U) (B3U) (B3G) (AG) (AU) (B2G) (B1U) (B2U)
(B2U) (B1G) (B3U) (B1U) (AG) (B3G) (B1U) (AU)
(AG) (B2G) (B3G) (B2U) (AG) (B1U) (B3G) (B2U)
(B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (AG)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -11.23092 -11.22915 -1.03490 -0.79243 -0.64167
Alpha occ. eigenvalues -- -0.59099 -0.50487 -0.37886
Alpha virt. eigenvalues -- 0.02923 0.03617 0.03833 0.05293 0.08114
Alpha virt. eigenvalues -- 0.08252 0.08952 0.10545 0.13015 0.13064
Alpha virt. eigenvalues -- 0.14574 0.15599 0.16155 0.17691 0.20068
Alpha virt. eigenvalues -- 0.20935 0.23900 0.24678 0.25232 0.25300
Alpha virt. eigenvalues -- 0.26751 0.27407 0.27857 0.30301 0.31718
Alpha virt. eigenvalues -- 0.32170 0.32367 0.33553 0.34134 0.34327
Alpha virt. eigenvalues -- 0.35858 0.35931 0.35984 0.37331 0.39552
Alpha virt. eigenvalues -- 0.41209 0.44469 0.45252 0.46830 0.51548
Alpha virt. eigenvalues -- 0.51622 0.53127 0.54056 0.56981 0.58441
Alpha virt. eigenvalues -- 0.58955 0.61811 0.62139 0.62768 0.67923
Alpha virt. eigenvalues -- 0.69263 0.69788 0.70539 0.71239 0.71645
Alpha virt. eigenvalues -- 0.72202 0.72260 0.72811 0.73888 0.76654
Alpha virt. eigenvalues -- 0.76922 0.79399 0.83249 0.83913 0.84956
Alpha virt. eigenvalues -- 0.85060 0.85844 0.87396 0.87617 0.88410
Alpha virt. eigenvalues -- 0.88777 0.95231 0.96732 0.98768 1.01174
Alpha virt. eigenvalues -- 1.02092 1.03328 1.04706 1.08034 1.12633
Alpha virt. eigenvalues -- 1.13159 1.18014 1.18406 1.19195 1.19544
Alpha virt. eigenvalues -- 1.22971 1.23368 1.27922 1.29105 1.29762
Alpha virt. eigenvalues -- 1.30157 1.31490 1.32877 1.33912 1.40740
Alpha virt. eigenvalues -- 1.43904 1.45257 1.48068 1.49875 1.50079
Alpha virt. eigenvalues -- 1.54207 1.54506 1.60396 1.60511 1.66175
Alpha virt. eigenvalues -- 1.68076 1.71116 1.71791 1.72264 1.72662
Alpha virt. eigenvalues -- 1.79734 1.80101 1.81096 1.82590 1.83505
Alpha virt. eigenvalues -- 1.88157 1.88433 1.94607 1.95834 1.96380
Alpha virt. eigenvalues -- 1.98242 1.99154 2.00017 2.01284 2.05258
Alpha virt. eigenvalues -- 2.07202 2.07572 2.08139 2.08625 2.10166
Alpha virt. eigenvalues -- 2.12060 2.12356 2.13699 2.13767 2.19888
Alpha virt. eigenvalues -- 2.20242 2.25299 2.26256 2.27309 2.28091
Alpha virt. eigenvalues -- 2.31805 2.35727 2.37546 2.38684 2.38792
Alpha virt. eigenvalues -- 2.39986 2.41311 2.43387 2.44049 2.44721
Alpha virt. eigenvalues -- 2.45106 2.48290 2.52579 2.52595 2.52982
Alpha virt. eigenvalues -- 2.57567 2.64917 2.65081 2.69336 2.69594
Alpha virt. eigenvalues -- 2.72196 2.72494 2.80450 2.81110 2.85662
Alpha virt. eigenvalues -- 2.87638 2.89959 2.91534 2.95194 2.96236
Alpha virt. eigenvalues -- 2.99642 3.02830 3.03302 3.05955 3.09735
Alpha virt. eigenvalues -- 3.13815 3.18414 3.30565 3.30833 3.38309
Alpha virt. eigenvalues -- 3.40208 3.46068 3.63547 3.63868 3.64993
Alpha virt. eigenvalues -- 3.66727 3.69194 3.72290 3.73244 3.77258
Alpha virt. eigenvalues -- 3.79326 3.83541 3.87717 3.88059 3.93968
Alpha virt. eigenvalues -- 3.96944 4.00045 4.02383 4.04538 4.10191
Alpha virt. eigenvalues -- 4.17737 4.19462 4.22525 4.26236 4.31310
Alpha virt. eigenvalues -- 4.39355 4.39451 4.39737 4.48277 4.49593
Alpha virt. eigenvalues -- 4.51211 4.56193 4.57953 4.66304 4.74932
Alpha virt. eigenvalues -- 4.81572 4.86464 5.03308 5.08764 5.16870
Alpha virt. eigenvalues -- 5.20705 5.42173 5.82474 5.85557 5.89586
Alpha virt. eigenvalues -- 5.96707 5.98429 5.99044 6.02121 6.02638
Alpha virt. eigenvalues -- 6.24944 6.26054 6.27932 6.30447 6.33614
Alpha virt. eigenvalues -- 6.43905 6.45498 6.46058 6.50426 6.52377
Alpha virt. eigenvalues -- 6.60261 6.62146 6.62210 6.65886 6.68639
Alpha virt. eigenvalues -- 6.71260 6.75006 6.79954 6.84912 6.88184
Alpha virt. eigenvalues -- 6.93844 6.97922 6.99635 7.00469 7.05722
Alpha virt. eigenvalues -- 7.07852 7.11349 7.18230 7.24819 7.27910
Alpha virt. eigenvalues -- 7.28646 7.30817 7.32746 7.43643 7.44900
Alpha virt. eigenvalues -- 7.46474 7.61544 7.62662 7.74068 7.74931
Alpha virt. eigenvalues -- 7.75943 7.85965 7.95894 7.98016 8.00046
Alpha virt. eigenvalues -- 8.01197 8.14174 8.26176 8.29055 8.29947
Alpha virt. eigenvalues -- 8.38531 8.41888 8.50386 8.57264 8.57525
Alpha virt. eigenvalues -- 8.71466 8.72807 8.74546 8.80920 8.83353
Alpha virt. eigenvalues -- 8.85259 8.90970 8.93440 9.04712 9.08443
Alpha virt. eigenvalues -- 9.12503 9.13436 9.20323 9.26196 9.44379
Alpha virt. eigenvalues -- 9.48030 9.52168 9.53211 9.63480 9.66696
Alpha virt. eigenvalues -- 9.70900 9.74693 9.74988 9.81456 9.93559
Alpha virt. eigenvalues -- 9.96854 9.97283 10.13177 10.21725 10.22354
Alpha virt. eigenvalues -- 10.22692 10.27925 10.46658 10.51570 10.51948
Alpha virt. eigenvalues -- 10.58400 10.67059 10.69713 10.86130 11.02336
Alpha virt. eigenvalues -- 11.13783 11.41149 11.43513 11.72528 12.18584
Alpha virt. eigenvalues -- 12.84490 12.99416 13.19090 13.60348 26.69184
Alpha virt. eigenvalues -- 26.94948
Molecular Orbital Coefficients:
1 2 3 4 5
(AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O
Eigenvalues -- -11.23092 -11.22915 -1.03490 -0.79243 -0.64167
1 1 C 1S 0.44286 0.44307 -0.09161 -0.06961 0.00000
2 2S -0.28772 -0.28797 0.14679 0.11318 0.00000
3 3S 0.01516 0.01405 0.15834 0.12564 0.00000
4 4S -0.00542 -0.00306 0.28354 0.23591 0.00000
5 5S -0.01072 -0.00713 0.16163 0.13330 0.00000
6 6S -0.00091 -0.00281 0.01208 0.02223 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.08342
9 7PZ 0.00027 0.00043 -0.03099 0.04234 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.15774
12 8PZ -0.00070 -0.00059 -0.05499 0.08158 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.21719
15 9PZ -0.00271 -0.00253 -0.04104 0.14641 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.11326
18 10PZ -0.00088 0.00016 -0.00847 0.04910 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00217
21 11PZ 0.00005 0.00034 -0.00191 0.00102 0.00000
22 12D 0 0.00009 0.00000 0.00456 -0.00105 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00233
25 12D+2 -0.00004 -0.00002 -0.00148 -0.00334 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00032 0.00084 0.01327 -0.00291 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00574
30 13D+2 0.00008 -0.00016 -0.00706 -0.01140 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00135 0.00079 0.02194 -0.03010 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.02951
35 14D+2 0.00203 0.00221 -0.01305 -0.04041 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15D 0 0.00012 0.00004 0.00575 -0.01089 0.00000
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.03413
40 15D+2 0.00043 0.00052 -0.00164 -0.01726 0.00000
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 16F 0 -0.00018 -0.00012 -0.00247 -0.00087 0.00000
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00142
45 16F+2 -0.00005 -0.00004 -0.00133 -0.00171 0.00000
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00096
49 17F 0 0.00028 -0.00064 -0.00811 -0.00143 0.00000
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00358
52 17F+2 0.00013 -0.00049 -0.00359 -0.00424 0.00000
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.00344
56 18F 0 0.00087 -0.00023 -0.00895 0.00461 0.00000
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00563
59 18F+2 0.00064 -0.00047 -0.00618 0.00869 0.00000
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.00251
63 19G 0 0.00012 -0.00002 0.00061 -0.00048 0.00000
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.00170
66 19G+2 0.00003 -0.00007 -0.00006 -0.00061 0.00000
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.00048
70 19G+4 0.00001 0.00002 0.00035 0.00027 0.00000
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
72 20G 0 -0.00015 0.00030 0.00134 -0.00082 0.00000
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.00221
75 20G+2 0.00008 0.00027 -0.00004 -0.00038 0.00000
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.00066
79 20G+4 0.00001 0.00002 0.00011 0.00033 0.00000
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
81 2 C 1S 0.44286 -0.44307 -0.09161 0.06961 0.00000
82 2S -0.28772 0.28797 0.14679 -0.11318 0.00000
83 3S 0.01516 -0.01405 0.15834 -0.12564 0.00000
84 4S -0.00542 0.00306 0.28354 -0.23591 0.00000
85 5S -0.01072 0.00713 0.16163 -0.13330 0.00000
86 6S -0.00091 0.00281 0.01208 -0.02223 0.00000
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 7PY 0.00000 0.00000 0.00000 0.00000 0.08342
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(B1U)--V (AG)--V (B1G)--V (B2U)--V (B1U)--V
Eigenvalues -- 0.16155 0.17691 0.20068 0.20935 0.23900
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(B1U)--V (AG)--V (B2U)--V (B1U)--V (B1U)--V
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86 87 88 89 90
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91 92 93 94 95
(B3U)--V (B2G)--V (AG)--V (B1U)--V (B1G)--V
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328 12D-1 0.52847 0.22867 0.00000 0.84552 0.00000
329 12D+2 -0.77029 0.52870 0.00000 0.37552 0.00000
330 12D-2 0.00000 0.00000 -0.65224 0.00000 1.13192
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332 13F+1 0.00000 0.00000 0.01995 0.00000 0.01721
333 13F-1 -0.01497 -0.01462 0.00000 -0.01064 0.00000
334 13F+2 -0.00637 0.01625 0.00000 0.01188 0.00000
335 13F-2 0.00000 0.00000 -0.03149 0.00000 -0.00063
336 13F+3 0.00000 0.00000 -0.00431 0.00000 -0.01451
337 13F-3 -0.00534 0.01750 0.00000 0.00353 0.00000
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344 14F-3 0.17184 0.18947 0.00000 -0.03946 0.00000
131 132 133 134 135
(B3U)--V (AG)--V (B2G)--V (B1U)--V (B3G)--V
Eigenvalues -- 2.00017 2.01284 2.05258 2.07202 2.07572
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52 17F+2 0.00000 -0.47629 0.00000 -1.05675 0.00000
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 17F+3 0.37648 0.00000 0.56978 0.00000 0.00000
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.89529
56 18F 0 0.00000 0.31806 0.00000 3.17595 0.00000
57 18F+1 0.12756 0.00000 -0.72269 0.00000 0.00000
58 18F-1 0.00000 0.00000 0.00000 0.00000 1.11070
59 18F+2 0.00000 0.57858 0.00000 -1.27436 0.00000
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 18F+3 0.78742 0.00000 -1.66903 0.00000 0.00000
62 18F-3 0.00000 0.00000 0.00000 0.00000 1.72634
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66 19G+2 0.00000 -0.02115 0.00000 -0.04286 0.00000
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.02221 0.00000 0.00699 0.00000
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.62534
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82 2S 0.00000 0.01581 0.00000 -0.01465 0.00000
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84 4S 0.00000 -8.17016 0.00000 5.96830 0.00000
85 5S 0.00000 17.32843 0.00000 -28.97452 0.00000
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128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00653
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155 20G+2 0.00000 -0.14312 0.00000 -1.11610 0.00000
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160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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162 2S 0.00000 -0.27004 0.00000 0.46163 0.23639
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164 4S 0.00000 -7.07703 0.00000 -6.21167 -15.10760
165 5S 0.00000 -0.30633 0.00000 0.37629 1.48955
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136 137 138 139 140
(AG)--V (B2U)--V (B3U)--V (B1U)--V (B3G)--V
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328 12D-1 0.00000 0.32825 -0.76420 0.96412 0.00000
329 12D+2 0.00000 -0.45989 -0.89363 0.71276 0.00000
330 12D-2 -0.25334 0.00000 0.00000 0.00000 -0.28985
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332 13F+1 0.00136 0.00000 0.00000 0.00000 0.02012
333 13F-1 0.00000 -0.00775 0.00715 -0.00365 0.00000
334 13F+2 0.00000 -0.00231 -0.01721 -0.02271 0.00000
335 13F-2 0.01275 0.00000 0.00000 0.00000 0.02176
336 13F+3 -0.01370 0.00000 0.00000 0.00000 0.03359
337 13F-3 0.00000 0.04479 -0.02721 -0.03651 0.00000
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344 14F-3 0.00000 -0.71750 0.04884 0.45252 0.00000
166 167 168 169 170
(B3U)--V (B1U)--V (AG)--V (B2U)--V (B3G)--V
Eigenvalues -- 2.65081 2.69336 2.69594 2.72196 2.72494
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198 13F+3 0.01766 0.04805 0.00000 0.00000 0.03537
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223 9PZ 0.00000 0.00000 1.47723 0.60056 0.00000
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228 10D-2 0.01859 -0.02234 0.00000 0.00000 -0.03719
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236 12D-1 0.00000 0.00000 -1.57027 0.63604 0.00000
237 12D+2 0.00000 0.00000 0.26713 0.15935 0.00000
238 12D-2 0.12559 0.63724 0.00000 0.00000 0.88398
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242 13F+2 0.00000 0.00000 0.02037 -0.00836 0.00000
243 13F-2 0.03746 -0.03254 0.00000 0.00000 -0.03245
244 13F+3 0.01766 -0.04805 0.00000 0.00000 -0.03537
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251 14F+3 -0.38434 0.29971 0.00000 0.00000 -0.01493
252 14F-3 0.00000 0.00000 0.18935 0.31068 0.00000
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256 4S 0.00000 0.00000 -10.31343 -1.17621 0.00000
257 5S 0.00000 0.00000 -0.94019 -0.02861 0.00000
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262 7PY 0.00000 0.00000 0.54631 -0.03903 0.00000
263 7PZ 0.00000 0.00000 -0.52967 -0.10928 0.00000
264 8PX 3.74945 -4.75340 0.00000 0.00000 5.27933
265 8PY 0.00000 0.00000 2.37133 0.89055 0.00000
266 8PZ 0.00000 0.00000 -3.54291 -2.86183 0.00000
267 9PX 0.42874 -0.42060 0.00000 0.00000 0.16028
268 9PY 0.00000 0.00000 0.68800 0.18625 0.00000
269 9PZ 0.00000 0.00000 -1.47723 -0.60056 0.00000
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272 10D-1 0.00000 0.00000 0.03083 -0.01996 0.00000
273 10D+2 0.00000 0.00000 0.02147 0.00197 0.00000
274 10D-2 0.01859 -0.02234 0.00000 0.00000 0.03719
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276 11D+1 -0.13177 -0.25373 0.00000 0.00000 0.40048
277 11D-1 0.00000 0.00000 -0.02793 0.36376 0.00000
278 11D+2 0.00000 0.00000 -0.38120 0.11618 0.00000
279 11D-2 -0.36500 0.55013 0.00000 0.00000 -0.71698
280 12D 0 0.00000 0.00000 0.28841 0.20267 0.00000
281 12D+1 0.13085 0.45152 0.00000 0.00000 0.43120
282 12D-1 0.00000 0.00000 -1.57027 0.63604 0.00000
283 12D+2 0.00000 0.00000 0.26713 0.15935 0.00000
284 12D-2 0.12559 0.63724 0.00000 0.00000 -0.88398
285 13F 0 0.00000 0.00000 -0.00108 -0.02065 0.00000
286 13F+1 0.01416 -0.00177 0.00000 0.00000 0.01350
287 13F-1 0.00000 0.00000 0.04944 0.01074 0.00000
288 13F+2 0.00000 0.00000 -0.02037 0.00836 0.00000
289 13F-2 -0.03746 0.03254 0.00000 0.00000 -0.03245
290 13F+3 -0.01766 0.04805 0.00000 0.00000 -0.03537
291 13F-3 0.00000 0.00000 0.03812 -0.01188 0.00000
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293 14F+1 -0.40384 0.38750 0.00000 0.00000 -0.11867
294 14F-1 0.00000 0.00000 -0.29061 -0.10465 0.00000
295 14F+2 0.00000 0.00000 -0.24332 -0.06550 0.00000
296 14F-2 0.57688 -0.48047 0.00000 0.00000 0.19453
297 14F+3 0.38434 -0.29971 0.00000 0.00000 -0.01493
298 14F-3 0.00000 0.00000 -0.18935 -0.31068 0.00000
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301 3S 0.00000 0.00000 28.60907 -4.90778 0.00000
302 4S 0.00000 0.00000 10.31343 -1.17621 0.00000
303 5S 0.00000 0.00000 0.94019 -0.02861 0.00000
304 6PX 0.00525 -0.00249 0.00000 0.00000 -0.00339
305 6PY 0.00000 0.00000 -0.01575 -0.00133 0.00000
306 6PZ 0.00000 0.00000 -0.02705 0.01800 0.00000
307 7PX -0.03191 0.00209 0.00000 0.00000 0.09866
308 7PY 0.00000 0.00000 0.54631 0.03903 0.00000
309 7PZ 0.00000 0.00000 0.52967 -0.10928 0.00000
310 8PX 3.74945 4.75340 0.00000 0.00000 -5.27933
311 8PY 0.00000 0.00000 2.37133 -0.89055 0.00000
312 8PZ 0.00000 0.00000 3.54291 -2.86183 0.00000
313 9PX 0.42874 0.42060 0.00000 0.00000 -0.16028
314 9PY 0.00000 0.00000 0.68800 -0.18625 0.00000
315 9PZ 0.00000 0.00000 1.47723 -0.60056 0.00000
316 10D 0 0.00000 0.00000 0.00085 0.00969 0.00000
317 10D+1 0.02735 -0.00835 0.00000 0.00000 0.01957
318 10D-1 0.00000 0.00000 0.03083 0.01996 0.00000
319 10D+2 0.00000 0.00000 -0.02147 0.00197 0.00000
320 10D-2 -0.01859 -0.02234 0.00000 0.00000 0.03719
321 11D 0 0.00000 0.00000 0.35394 -0.18996 0.00000
322 11D+1 -0.13177 0.25373 0.00000 0.00000 -0.40048
323 11D-1 0.00000 0.00000 -0.02793 -0.36376 0.00000
324 11D+2 0.00000 0.00000 0.38120 0.11618 0.00000
325 11D-2 0.36500 0.55013 0.00000 0.00000 -0.71698
326 12D 0 0.00000 0.00000 -0.28841 0.20267 0.00000
327 12D+1 0.13085 -0.45152 0.00000 0.00000 -0.43120
328 12D-1 0.00000 0.00000 -1.57027 -0.63604 0.00000
329 12D+2 0.00000 0.00000 -0.26713 0.15935 0.00000
330 12D-2 -0.12559 0.63724 0.00000 0.00000 -0.88398
331 13F 0 0.00000 0.00000 0.00108 -0.02065 0.00000
332 13F+1 0.01416 0.00177 0.00000 0.00000 -0.01350
333 13F-1 0.00000 0.00000 0.04944 -0.01074 0.00000
334 13F+2 0.00000 0.00000 0.02037 0.00836 0.00000
335 13F-2 0.03746 0.03254 0.00000 0.00000 -0.03245
336 13F+3 -0.01766 -0.04805 0.00000 0.00000 0.03537
337 13F-3 0.00000 0.00000 0.03812 0.01188 0.00000
338 14F 0 0.00000 0.00000 0.39856 0.51188 0.00000
339 14F+1 -0.40384 -0.38750 0.00000 0.00000 0.11867
340 14F-1 0.00000 0.00000 -0.29061 0.10465 0.00000
341 14F+2 0.00000 0.00000 0.24332 -0.06550 0.00000
342 14F-2 -0.57688 -0.48047 0.00000 0.00000 0.19453
343 14F+3 0.38434 0.29971 0.00000 0.00000 0.01493
344 14F-3 0.00000 0.00000 -0.18935 0.31068 0.00000
176 177 178 179 180
(B2U)--V (AG)--V (B2G)--V (B1U)--V (AG)--V
Eigenvalues -- 2.91534 2.95194 2.96236 2.99642 3.02830
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4 4S 0.00000 16.64016 0.00000 0.33532 19.80209
5 5S 0.00000 12.67487 0.00000 11.33572 10.33232
6 6S 0.00000 1.70975 0.00000 12.21717 0.07726
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11 8PY 0.47698 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 -0.82504 0.00000 -1.11066 0.66972
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14 9PY -8.28222 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 10.39013 0.00000 21.20999 -1.31367
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17 10PY 10.60555 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 3.47316 0.00000 4.20301 1.18780
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20 11PY 0.08255 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.02811 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 -0.02138 0.00000 0.04030 0.03378
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 -0.18256 0.00000 -0.16179 -0.25382
28 13D+1 0.00000 0.00000 0.31480 0.00000 0.00000
29 13D-1 -1.24479 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 -0.76839 0.00000 0.21252 -0.93830
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 3.97797 0.00000 -16.53808 -11.66530
33 14D+1 0.00000 0.00000 6.22962 0.00000 0.00000
34 14D-1 6.11630 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.09715 0.00000 -15.58118 -5.64721
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15D 0 0.00000 1.02582 0.00000 -4.04553 -2.10913
38 15D+1 0.00000 0.00000 0.57260 0.00000 0.00000
39 15D-1 -1.41149 0.00000 0.00000 0.00000 0.00000
40 15D+2 0.00000 0.47872 0.00000 -5.94837 -0.73526
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.02127 0.00000 0.00000
44 16F-1 -0.01290 0.00000 0.00000 0.00000 0.00000
45 16F+2 0.00000 -0.08608 0.00000 0.00186 -0.08022
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+3 0.00000 0.00000 0.02067 0.00000 0.00000
48 16F-3 0.04268 0.00000 0.00000 0.00000 0.00000
49 17F 0 0.00000 0.44893 0.00000 -1.51912 0.15880
50 17F+1 0.00000 0.00000 -0.55726 0.00000 0.00000
51 17F-1 1.55506 0.00000 0.00000 0.00000 0.00000
52 17F+2 0.00000 -0.21299 0.00000 -1.94160 0.88930
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 17F+3 0.00000 0.00000 -1.01166 0.00000 0.00000
55 17F-3 0.69530 0.00000 0.00000 0.00000 0.00000
56 18F 0 0.00000 0.55136 0.00000 1.85072 -0.42030
57 18F+1 0.00000 0.00000 -1.45911 0.00000 0.00000
58 18F-1 9.65954 0.00000 0.00000 0.00000 0.00000
59 18F+2 0.00000 0.02986 0.00000 3.82288 0.01748
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 18F+3 0.00000 0.00000 -2.30565 0.00000 0.00000
62 18F-3 0.95716 0.00000 0.00000 0.00000 0.00000
63 19G 0 0.00000 -0.01962 0.00000 -0.03755 0.02932
64 19G+1 0.00000 0.00000 -0.11819 0.00000 0.00000
65 19G-1 0.06755 0.00000 0.00000 0.00000 0.00000
66 19G+2 0.00000 -0.01802 0.00000 -0.05142 -0.06794
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
68 19G+3 0.00000 0.00000 0.00426 0.00000 0.00000
69 19G-3 0.07550 0.00000 0.00000 0.00000 0.00000
70 19G+4 0.00000 -0.00030 0.00000 0.04801 -0.00223
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
72 20G 0 0.00000 -0.50841 0.00000 1.00880 0.83357
73 20G+1 0.00000 0.00000 0.92677 0.00000 0.00000
74 20G-1 1.50410 0.00000 0.00000 0.00000 0.00000
75 20G+2 0.00000 -0.48845 0.00000 2.13583 2.08292
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 20G+3 0.00000 0.00000 -1.22583 0.00000 0.00000
78 20G-3 -0.08674 0.00000 0.00000 0.00000 0.00000
79 20G+4 0.00000 -0.24700 0.00000 0.83642 0.59746
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
81 2 C 1S 0.00000 0.05966 0.00000 -0.01927 0.03229
82 2S 0.00000 -0.14102 0.00000 0.10859 -0.08424
83 3S 0.00000 -1.99877 0.00000 2.00332 -1.78195
84 4S 0.00000 16.64016 0.00000 -0.33532 19.80209
85 5S 0.00000 12.67487 0.00000 -11.33572 10.33232
86 6S 0.00000 1.70975 0.00000 -12.21717 0.07726
87 7PX 0.00000 0.00000 0.04191 0.00000 0.00000
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91 8PY 0.47698 0.00000 0.00000 0.00000 0.00000
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103 12D+1 0.00000 0.00000 -0.05420 0.00000 0.00000
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105 12D+2 0.00000 -0.02138 0.00000 -0.04030 0.03378
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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113 14D+1 0.00000 0.00000 6.22962 0.00000 0.00000
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116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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118 15D+1 0.00000 0.00000 0.57260 0.00000 0.00000
119 15D-1 1.41149 0.00000 0.00000 0.00000 0.00000
120 15D+2 0.00000 0.47872 0.00000 5.94837 -0.73526
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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123 16F+1 0.00000 0.00000 -0.02127 0.00000 0.00000
124 16F-1 -0.01290 0.00000 0.00000 0.00000 0.00000
125 16F+2 0.00000 0.08608 0.00000 0.00186 0.08022
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
127 16F+3 0.00000 0.00000 -0.02067 0.00000 0.00000
128 16F-3 0.04268 0.00000 0.00000 0.00000 0.00000
129 17F 0 0.00000 -0.44893 0.00000 -1.51912 -0.15880
130 17F+1 0.00000 0.00000 0.55726 0.00000 0.00000
131 17F-1 1.55506 0.00000 0.00000 0.00000 0.00000
132 17F+2 0.00000 0.21299 0.00000 -1.94160 -0.88930
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 17F+3 0.00000 0.00000 1.01166 0.00000 0.00000
135 17F-3 0.69530 0.00000 0.00000 0.00000 0.00000
136 18F 0 0.00000 -0.55136 0.00000 1.85072 0.42030
137 18F+1 0.00000 0.00000 1.45911 0.00000 0.00000
138 18F-1 9.65954 0.00000 0.00000 0.00000 0.00000
139 18F+2 0.00000 -0.02986 0.00000 3.82288 -0.01748
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
141 18F+3 0.00000 0.00000 2.30565 0.00000 0.00000
142 18F-3 0.95716 0.00000 0.00000 0.00000 0.00000
143 19G 0 0.00000 -0.01962 0.00000 0.03755 0.02932
144 19G+1 0.00000 0.00000 -0.11819 0.00000 0.00000
145 19G-1 -0.06755 0.00000 0.00000 0.00000 0.00000
146 19G+2 0.00000 -0.01802 0.00000 0.05142 -0.06794
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
148 19G+3 0.00000 0.00000 0.00426 0.00000 0.00000
149 19G-3 -0.07550 0.00000 0.00000 0.00000 0.00000
150 19G+4 0.00000 -0.00030 0.00000 -0.04801 -0.00223
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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289 13F-2 0.00000 0.00000 -0.03582 0.00000 0.00000
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329 12D+2 0.85242 0.95182 0.00000 1.01468 -0.68564
330 12D-2 0.00000 0.00000 -0.07143 0.00000 0.00000
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181 182 183 184 185
(B1G)--V (B3G)--V (B1U)--V (B2G)--V (B3G)--V
Eigenvalues -- 3.03302 3.05955 3.09735 3.13815 3.18414
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62 18F-3 0.00000 1.11305 0.00000 0.00000 1.36592
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71 19G-4 0.02032 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.80198 0.00000 0.00000 0.00000 0.00000
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128 16F-3 0.00000 -0.02715 0.00000 0.00000 -0.06028
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132 17F+2 0.00000 0.00000 -0.64257 0.00000 0.00000
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210 4S 0.00000 31.19492 15.74871 0.00000 -13.17711
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217 7PZ 0.00000 -0.09006 0.39135 0.00000 0.21114
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223 9PZ 0.00000 -2.60938 -3.52519 0.00000 0.25655
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232 11D+2 0.00000 0.19971 1.05380 0.00000 0.94363
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243 13F-2 0.00394 0.00000 0.00000 0.00716 0.00000
244 13F+3 -0.00753 0.00000 0.00000 0.00826 0.00000
245 13F-3 0.00000 0.02057 0.05955 0.00000 0.05081
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254 2S 0.00000 1.73279 -0.63629 0.00000 0.47254
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256 4S 0.00000 31.19492 -15.74871 0.00000 -13.17711
257 5S 0.00000 0.65347 -0.29728 0.00000 0.32282
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265 8PY 0.00000 8.51989 -11.31151 0.00000 17.46167
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267 9PX -0.34997 0.00000 0.00000 1.31170 0.00000
268 9PY 0.00000 -4.03558 -1.58599 0.00000 2.71234
269 9PZ 0.00000 2.60938 -3.52519 0.00000 -0.25655
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274 10D-2 -0.00037 0.00000 0.00000 0.03639 0.00000
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278 11D+2 0.00000 0.19971 -1.05380 0.00000 0.94363
279 11D-2 0.11562 0.00000 0.00000 -0.69837 0.00000
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281 12D+1 -0.69937 0.00000 0.00000 0.90971 0.00000
282 12D-1 0.00000 1.01695 0.23791 0.00000 -0.33904
283 12D+2 0.00000 1.01896 -2.11890 0.00000 0.25541
284 12D-2 0.18152 0.00000 0.00000 -0.55046 0.00000
285 13F 0 0.00000 0.00703 -0.05497 0.00000 0.01123
286 13F+1 0.02509 0.00000 0.00000 -0.00245 0.00000
287 13F-1 0.00000 0.07472 0.01078 0.00000 -0.02075
288 13F+2 0.00000 0.06140 -0.05348 0.00000 0.03310
289 13F-2 -0.00394 0.00000 0.00000 -0.00716 0.00000
290 13F+3 0.00753 0.00000 0.00000 -0.00826 0.00000
291 13F-3 0.00000 -0.02057 0.05955 0.00000 -0.05081
292 14F 0 0.00000 -0.27161 0.17646 0.00000 -0.39509
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295 14F+2 0.00000 -0.09703 0.51707 0.00000 -0.33876
296 14F-2 0.13566 0.00000 0.00000 -0.32922 0.00000
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305 6PY 0.00000 -0.02327 -0.02517 0.00000 -0.07090
306 6PZ 0.00000 -0.01783 -0.03382 0.00000 -0.01146
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312 8PZ 0.00000 8.87053 5.65244 0.00000 2.14448
313 9PX 0.34997 0.00000 0.00000 1.31170 0.00000
314 9PY 0.00000 -4.03558 1.58599 0.00000 2.71234
315 9PZ 0.00000 -2.60938 -3.52519 0.00000 0.25655
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325 11D-2 0.11562 0.00000 0.00000 0.69837 0.00000
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327 12D+1 0.69937 0.00000 0.00000 0.90971 0.00000
328 12D-1 0.00000 1.01695 -0.23791 0.00000 -0.33904
329 12D+2 0.00000 -1.01896 -2.11890 0.00000 -0.25541
330 12D-2 0.18152 0.00000 0.00000 0.55046 0.00000
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332 13F+1 -0.02509 0.00000 0.00000 -0.00245 0.00000
333 13F-1 0.00000 0.07472 -0.01078 0.00000 -0.02075
334 13F+2 0.00000 -0.06140 -0.05348 0.00000 -0.03310
335 13F-2 -0.00394 0.00000 0.00000 0.00716 0.00000
336 13F+3 -0.00753 0.00000 0.00000 -0.00826 0.00000
337 13F-3 0.00000 -0.02057 -0.05955 0.00000 -0.05081
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340 14F-1 0.00000 -0.14887 -0.43220 0.00000 -0.15727
341 14F+2 0.00000 0.09703 0.51707 0.00000 0.33876
342 14F-2 0.13566 0.00000 0.00000 0.32922 0.00000
343 14F+3 0.10503 0.00000 0.00000 0.22278 0.00000
344 14F-3 0.00000 0.13127 0.11572 0.00000 0.62271
186 187 188 189 190
(B1U)--V (AG)--V (B3U)--V (B2U)--V (B1G)--V
Eigenvalues -- 3.30565 3.30833 3.38309 3.40208 3.46068
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2 2S -0.09758 -0.07222 0.00000 0.00000 0.00000
3 3S -0.58091 -1.84820 0.00000 0.00000 0.00000
4 4S -5.99354 2.80990 0.00000 0.00000 0.00000
5 5S 13.28615 11.64141 0.00000 0.00000 0.00000
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12 8PZ 0.33050 -0.11295 0.00000 0.00000 0.00000
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15 9PZ 8.52389 0.63122 0.00000 0.00000 0.00000
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32 14D 0 0.29970 -0.47418 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 3.68764 0.00000 0.00000
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37 15D 0 2.13456 -2.82537 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00870 0.00000 0.00000
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52 17F+2 1.00419 0.70722 0.00000 0.00000 0.00000
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.17432
54 17F+3 0.00000 0.00000 -0.17643 0.00000 0.00000
55 17F-3 0.00000 0.00000 0.00000 -0.41565 0.00000
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57 18F+1 0.00000 0.00000 -1.31213 0.00000 0.00000
58 18F-1 0.00000 0.00000 0.00000 0.19997 0.00000
59 18F+2 -0.00087 -0.17993 0.00000 0.00000 0.00000
60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.80204
61 18F+3 0.00000 0.00000 -0.36275 0.00000 0.00000
62 18F-3 0.00000 0.00000 0.00000 0.38544 0.00000
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66 19G+2 -0.08095 0.00616 0.00000 0.00000 0.00000
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.02308
68 19G+3 0.00000 0.00000 0.02702 0.00000 0.00000
69 19G-3 0.00000 0.00000 0.00000 0.06447 0.00000
70 19G+4 -0.11963 0.08431 0.00000 0.00000 0.00000
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.10506
72 20G 0 -1.40130 0.44992 0.00000 0.00000 0.00000
73 20G+1 0.00000 0.00000 1.53562 0.00000 0.00000
74 20G-1 0.00000 0.00000 0.00000 0.53083 0.00000
75 20G+2 -1.83542 0.19878 0.00000 0.00000 0.00000
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.13576
77 20G+3 0.00000 0.00000 -0.50540 0.00000 0.00000
78 20G-3 0.00000 0.00000 0.00000 -0.72142 0.00000
79 20G+4 0.41707 -0.80838 0.00000 0.00000 0.00000
80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.49879
81 2 C 1S -0.01841 0.00718 0.00000 0.00000 0.00000
82 2S 0.09758 -0.07222 0.00000 0.00000 0.00000
83 3S 0.58091 -1.84820 0.00000 0.00000 0.00000
84 4S 5.99354 2.80990 0.00000 0.00000 0.00000
85 5S -13.28615 11.64141 0.00000 0.00000 0.00000
86 6S 0.55260 0.79622 0.00000 0.00000 0.00000
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105 12D+2 0.03723 0.02694 0.00000 0.00000 0.00000
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115 14D+2 2.82807 -0.40033 0.00000 0.00000 0.00000
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206 207 208 209 210
(AG)--V (B1U)--V (AG)--V (B1G)--V (B1U)--V
Eigenvalues -- 4.02383 4.04538 4.10191 4.17737 4.19462
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53 17F-2 0.00000 0.00000 0.00000 -0.04773 0.00000
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251 252 253 254 255
(B3U)--V (AG)--V (B3U)--V (B3G)--V (B1G)--V
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266 267 268 269 270
(B1U)--V (B2U)--V (B3G)--V (B1U)--V (AG)--V
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329 12D+2 0.00000 0.00000 0.00000 -0.05817 0.00339
330 12D-2 0.42716 -0.54407 -0.37083 0.00000 0.00000
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344 14F-3 0.00000 0.00000 0.00000 -0.08849 -0.19385
281 282 283 284 285
(B3U)--V (B2G)--V (AG)--V (B1U)--V (B1U)--V
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243 13F-2 0.36439 -0.26469 0.00000 0.33476 0.00000
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283 12D+2 0.00000 0.00000 -0.75604 0.00000 -0.09873
284 12D-2 0.39030 -0.32508 0.00000 -0.31030 0.00000
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286 13F+1 -0.11773 0.06970 0.00000 0.13735 0.00000
287 13F-1 0.00000 0.00000 0.05028 0.00000 0.33788
288 13F+2 0.00000 0.00000 -0.33784 0.00000 0.16040
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325 11D-2 0.59443 0.57470 0.00000 0.80113 0.00000
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327 12D+1 0.26317 0.22513 0.00000 0.42343 0.00000
328 12D-1 0.00000 0.00000 -0.05862 0.00000 0.34167
329 12D+2 0.00000 0.00000 -0.75604 0.00000 0.09873
330 12D-2 0.39030 0.32508 0.00000 0.31030 0.00000
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334 13F+2 0.00000 0.00000 -0.33784 0.00000 -0.16040
335 13F-2 0.36439 0.26469 0.00000 0.33476 0.00000
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339 14F+1 0.03809 0.09033 0.00000 0.03474 0.00000
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341 14F+2 0.00000 0.00000 -0.04924 0.00000 -0.01003
342 14F-2 0.13675 0.05515 0.00000 0.02750 0.00000
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344 14F-3 0.00000 0.00000 -0.13228 0.00000 0.07808
296 297 298 299 300
(B1U)--V (B3G)--V (AG)--V (B2U)--V (B3G)--V
Eigenvalues -- 8.74546 8.80920 8.83353 8.85259 8.90970
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 -1.18164 0.00000 -0.83729 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
55 17F-3 0.00000 -0.49020 0.00000 -0.87983 -0.64513
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58 18F-1 0.00000 1.78802 0.00000 1.04592 0.75718
59 18F+2 0.81157 0.00000 -0.64062 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.05267 0.00000 -0.28797 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
69 19G-3 0.00000 0.17649 0.00000 0.03865 0.11011
70 19G+4 0.37588 0.00000 -0.03165 0.00000 0.00000
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74 20G-1 0.00000 -0.96767 0.00000 -1.51131 -1.66423
75 20G+2 -1.09727 0.00000 1.05691 0.00000 0.00000
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 20G-3 0.00000 -0.41719 0.00000 -0.47551 -1.28171
79 20G+4 -0.08471 0.00000 0.00714 0.00000 0.00000
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
81 2 C 1S -0.01291 0.00000 -0.04295 0.00000 0.00000
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84 4S -2.58624 0.00000 2.70278 0.00000 0.00000
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Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.40572
2 2S -0.27641 0.20018
3 3S -0.01041 0.02922 0.04151
4 4S -0.04600 0.07051 0.07405 0.13664
5 5S -0.03112 0.04252 0.04005 0.08051 0.06200
6 6S -0.00428 0.00532 0.00460 0.00877 0.00544
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00091 -0.00112 -0.00122 0.00376 0.01520
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00012 -0.00067 -0.00159 0.00848 0.02950
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ -0.00718 0.00945 0.00814 0.02864 0.04550
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ -0.00216 0.00319 0.00294 0.01210 0.02179
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00034 -0.00037 -0.00030 -0.00010 0.00099
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25 12D+2 0.00032 -0.00055 -0.00061 -0.00128 -0.00111
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.00060 0.00145 0.00198 0.00272 -0.00028
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00135 -0.00221 -0.00242 -0.00490 -0.00387
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00036 0.00029 0.00013 -0.00157 -0.00444
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35 14D+2 0.00573 -0.00744 -0.00671 -0.01384 -0.01087
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15D 0 0.00010 -0.00011 0.00001 -0.00166 -0.00461
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40 15D+2 0.00169 -0.00233 -0.00222 -0.00484 -0.00430
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49 17F 0 0.00072 -0.00131 -0.00156 -0.00249 -0.00068
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312 8PZ -0.00153 0.00072 0.00001 0.00000 -0.00006
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327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
328 12D-1 0.00025 -0.00017 0.00000 0.00000 0.00001
329 12D+2 -0.00038 0.00010 0.00001 0.00000 -0.00001
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333 13F-1 0.00001 0.00000 0.00000 0.00000 0.00000
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344 14F-3 -0.00015 0.00009 0.00000 0.00000 -0.00001
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308 7PY 0.00003 0.00000 0.00017
309 7PZ 0.00003 0.00000 0.00010 0.00007
310 8PX 0.00000 0.00008 0.00000 0.00000 0.00018
311 8PY -0.00004 0.00000 -0.00009 -0.00010 0.00000
312 8PZ -0.00003 0.00000 -0.00016 -0.00008 0.00000
313 9PX 0.00000 0.00002 0.00000 0.00000 0.00005
314 9PY -0.00005 0.00000 -0.00011 -0.00013 0.00000
315 9PZ -0.00002 0.00000 -0.00013 -0.00005 0.00000
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322 11D+1 0.00000 0.00001 0.00000 0.00000 0.00002
323 11D-1 0.00001 0.00000 0.00003 0.00002 0.00000
324 11D+2 -0.00001 0.00000 -0.00003 -0.00002 0.00000
325 11D-2 0.00000 0.00001 0.00000 0.00000 0.00003
326 12D 0 0.00001 0.00000 0.00003 0.00003 0.00000
327 12D+1 0.00000 0.00001 0.00000 0.00000 0.00002
328 12D-1 0.00001 0.00000 0.00002 0.00002 0.00000
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344 14F-3 0.00000 0.00000 -0.00001 -0.00001 0.00000
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312 8PZ 0.00014 0.00026
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340 14F-1 -0.00001 -0.00002 0.00000 -0.00001 -0.00001
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342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
344 14F-3 0.00002 0.00001 0.00000 0.00002 0.00001
316 317 318 319 320
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319 10D+2 0.00000 0.00000 0.00000 0.00000
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
321 322 323 324 325
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323 11D-1 0.00000 0.00000 0.00001
324 11D+2 0.00000 0.00000 -0.00001 0.00001
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
326 327 328 329 330
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336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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331 332 333 334 335
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341 342 343 344
341 14F+2 0.00000
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Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 0.81144
2 2S 0.46087 0.40036
3 3S -0.00699 -0.03740 0.08303
4 4S -0.01653 -0.05361 0.12668 0.27328
5 5S -0.00561 -0.01702 0.04445 0.13626 0.12401
6 6S -0.00037 -0.00105 0.00277 0.00943 0.00914
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
81 2 C 1S 0.00000 0.00000 -0.00005 -0.00064 -0.00057
82 2S 0.00000 0.00000 -0.00027 -0.00219 -0.00168
83 3S -0.00005 -0.00027 0.00189 0.00686 0.00408
84 4S -0.00064 -0.00219 0.00686 0.02031 0.01793
85 5S -0.00057 -0.00168 0.00408 0.01793 0.03718
86 6S 0.00009 0.00020 -0.00043 -0.00148 -0.00073
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 7PZ 0.00000 -0.00002 0.00088 0.00236 -0.00033
90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
92 8PZ -0.00033 -0.00159 0.00834 0.01537 -0.00239
93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
95 9PZ -0.00249 -0.00889 0.02562 0.04397 -0.00493
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97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
98 10PZ -0.00064 -0.00244 0.00792 0.01336 -0.01041
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100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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112 14D 0 -0.00124 -0.00373 0.00777 0.01163 0.00145
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116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
117 15D 0 -0.00013 -0.00049 0.00145 0.00243 -0.00098
118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
122 16F 0 0.00000 -0.00002 0.00006 0.00004 0.00000
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125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
129 17F 0 -0.00029 -0.00071 0.00088 0.00064 0.00002
130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
136 18F 0 -0.00033 -0.00089 0.00147 0.00206 0.00039
137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.23701 0.61850 0.61850 0.00000
2 2S 0.72740 0.36370 0.36370 0.00000
3 3S 0.29959 0.14979 0.14979 0.00000
4 4S 0.67258 0.33629 0.33629 0.00000
5 5S 0.39444 0.19722 0.19722 0.00000
6 6S 0.02204 0.01102 0.01102 0.00000
7 7PX 0.06674 0.03337 0.03337 0.00000
8 7PY 0.09388 0.04694 0.04694 0.00000
9 7PZ 0.10501 0.05251 0.05251 0.00000
10 8PX 0.23303 0.11652 0.11652 0.00000
11 8PY 0.32518 0.16259 0.16259 0.00000
12 8PZ 0.36033 0.18016 0.18016 0.00000
13 9PX 0.40698 0.20349 0.20349 0.00000
14 9PY 0.59775 0.29888 0.29888 0.00000
15 9PZ 0.50908 0.25454 0.25454 0.00000
16 10PX 0.21579 0.10790 0.10790 0.00000
17 10PY 0.28024 0.14012 0.14012 0.00000
18 10PZ 0.12597 0.06299 0.06299 0.00000
19 11PX 0.00815 0.00407 0.00407 0.00000
20 11PY 0.00166 0.00083 0.00083 0.00000
21 11PZ 0.00106 0.00053 0.00053 0.00000
22 12D 0 0.00129 0.00064 0.00064 0.00000
23 12D+1 0.00054 0.00027 0.00027 0.00000
24 12D-1 0.00162 0.00081 0.00081 0.00000
25 12D+2 0.00054 0.00027 0.00027 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00820 0.00410 0.00410 0.00000
28 13D+1 0.00723 0.00362 0.00362 0.00000
29 13D-1 0.01443 0.00722 0.00722 0.00000
30 13D+2 0.00478 0.00239 0.00239 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.02153 0.01076 0.01076 0.00000
33 14D+1 0.01524 0.00762 0.00762 0.00000
34 14D-1 0.08352 0.04176 0.04176 0.00000
35 14D+2 0.01654 0.00827 0.00827 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15D 0 -0.00642 -0.00321 -0.00321 0.00000
38 15D+1 0.00209 0.00104 0.00104 0.00000
39 15D-1 -0.01291 -0.00646 -0.00646 0.00000
40 15D+2 0.00368 0.00184 0.00184 0.00000
41 15D-2 0.00000 0.00000 0.00000 0.00000
42 16F 0 0.00038 0.00019 0.00019 0.00000
43 16F+1 0.00027 0.00013 0.00013 0.00000
44 16F-1 0.00015 0.00008 0.00008 0.00000
45 16F+2 0.00025 0.00013 0.00013 0.00000
46 16F-2 0.00000 0.00000 0.00000 0.00000
47 16F+3 0.00000 0.00000 0.00000 0.00000
48 16F-3 0.00012 0.00006 0.00006 0.00000
49 17F 0 0.00124 0.00062 0.00062 0.00000
50 17F+1 0.00291 0.00146 0.00146 0.00000
51 17F-1 0.00029 0.00014 0.00014 0.00000
52 17F+2 0.00167 0.00083 0.00083 0.00000
53 17F-2 0.00000 0.00000 0.00000 0.00000
54 17F+3 0.00003 0.00001 0.00001 0.00000
55 17F-3 0.00129 0.00064 0.00064 0.00000
56 18F 0 0.00506 0.00253 0.00253 0.00000
57 18F+1 0.00136 0.00068 0.00068 0.00000
58 18F-1 -0.00207 -0.00103 -0.00103 0.00000
59 18F+2 -0.00180 -0.00090 -0.00090 0.00000
60 18F-2 0.00000 0.00000 0.00000 0.00000
61 18F+3 0.00002 0.00001 0.00001 0.00000
62 18F-3 0.00154 0.00077 0.00077 0.00000
63 19G 0 0.00030 0.00015 0.00015 0.00000
64 19G+1 0.00021 0.00010 0.00010 0.00000
65 19G-1 0.00019 0.00010 0.00010 0.00000
66 19G+2 0.00007 0.00003 0.00003 0.00000
67 19G-2 0.00000 0.00000 0.00000 0.00000
68 19G+3 0.00000 0.00000 0.00000 0.00000
69 19G-3 0.00012 0.00006 0.00006 0.00000
70 19G+4 0.00002 0.00001 0.00001 0.00000
71 19G-4 0.00000 0.00000 0.00000 0.00000
72 20G 0 -0.00011 -0.00005 -0.00005 0.00000
73 20G+1 0.00064 0.00032 0.00032 0.00000
74 20G-1 0.00080 0.00040 0.00040 0.00000
75 20G+2 0.00013 0.00007 0.00007 0.00000
76 20G-2 0.00000 0.00000 0.00000 0.00000
77 20G+3 0.00000 0.00000 0.00000 0.00000
78 20G-3 -0.00005 -0.00003 -0.00003 0.00000
79 20G+4 0.00001 0.00001 0.00001 0.00000
80 20G-4 0.00000 0.00000 0.00000 0.00000
81 2 C 1S 1.23701 0.61850 0.61850 0.00000
82 2S 0.72740 0.36370 0.36370 0.00000
83 3S 0.29959 0.14979 0.14979 0.00000
84 4S 0.67258 0.33629 0.33629 0.00000
85 5S 0.39444 0.19722 0.19722 0.00000
86 6S 0.02204 0.01102 0.01102 0.00000
87 7PX 0.06674 0.03337 0.03337 0.00000
88 7PY 0.09388 0.04694 0.04694 0.00000
89 7PZ 0.10501 0.05251 0.05251 0.00000
90 8PX 0.23303 0.11652 0.11652 0.00000
91 8PY 0.32518 0.16259 0.16259 0.00000
92 8PZ 0.36033 0.18016 0.18016 0.00000
93 9PX 0.40698 0.20349 0.20349 0.00000
94 9PY 0.59775 0.29888 0.29888 0.00000
95 9PZ 0.50908 0.25454 0.25454 0.00000
96 10PX 0.21579 0.10790 0.10790 0.00000
97 10PY 0.28024 0.14012 0.14012 0.00000
98 10PZ 0.12597 0.06299 0.06299 0.00000
99 11PX 0.00815 0.00407 0.00407 0.00000
100 11PY 0.00166 0.00083 0.00083 0.00000
101 11PZ 0.00106 0.00053 0.00053 0.00000
102 12D 0 0.00129 0.00064 0.00064 0.00000
103 12D+1 0.00054 0.00027 0.00027 0.00000
104 12D-1 0.00162 0.00081 0.00081 0.00000
105 12D+2 0.00054 0.00027 0.00027 0.00000
106 12D-2 0.00000 0.00000 0.00000 0.00000
107 13D 0 0.00820 0.00410 0.00410 0.00000
108 13D+1 0.00723 0.00362 0.00362 0.00000
109 13D-1 0.01443 0.00722 0.00722 0.00000
110 13D+2 0.00478 0.00239 0.00239 0.00000
111 13D-2 0.00000 0.00000 0.00000 0.00000
112 14D 0 0.02153 0.01076 0.01076 0.00000
113 14D+1 0.01524 0.00762 0.00762 0.00000
114 14D-1 0.08352 0.04176 0.04176 0.00000
115 14D+2 0.01654 0.00827 0.00827 0.00000
116 14D-2 0.00000 0.00000 0.00000 0.00000
117 15D 0 -0.00642 -0.00321 -0.00321 0.00000
118 15D+1 0.00209 0.00104 0.00104 0.00000
119 15D-1 -0.01291 -0.00646 -0.00646 0.00000
120 15D+2 0.00368 0.00184 0.00184 0.00000
121 15D-2 0.00000 0.00000 0.00000 0.00000
122 16F 0 0.00038 0.00019 0.00019 0.00000
123 16F+1 0.00027 0.00013 0.00013 0.00000
124 16F-1 0.00015 0.00008 0.00008 0.00000
125 16F+2 0.00025 0.00013 0.00013 0.00000
126 16F-2 0.00000 0.00000 0.00000 0.00000
127 16F+3 0.00000 0.00000 0.00000 0.00000
128 16F-3 0.00012 0.00006 0.00006 0.00000
129 17F 0 0.00124 0.00062 0.00062 0.00000
130 17F+1 0.00291 0.00146 0.00146 0.00000
131 17F-1 0.00029 0.00014 0.00014 0.00000
132 17F+2 0.00167 0.00083 0.00083 0.00000
133 17F-2 0.00000 0.00000 0.00000 0.00000
134 17F+3 0.00003 0.00001 0.00001 0.00000
135 17F-3 0.00129 0.00064 0.00064 0.00000
136 18F 0 0.00506 0.00253 0.00253 0.00000
137 18F+1 0.00136 0.00068 0.00068 0.00000
138 18F-1 -0.00207 -0.00103 -0.00103 0.00000
139 18F+2 -0.00180 -0.00090 -0.00090 0.00000
140 18F-2 0.00000 0.00000 0.00000 0.00000
141 18F+3 0.00002 0.00001 0.00001 0.00000
142 18F-3 0.00154 0.00077 0.00077 0.00000
143 19G 0 0.00030 0.00015 0.00015 0.00000
144 19G+1 0.00021 0.00010 0.00010 0.00000
145 19G-1 0.00019 0.00010 0.00010 0.00000
146 19G+2 0.00007 0.00003 0.00003 0.00000
147 19G-2 0.00000 0.00000 0.00000 0.00000
148 19G+3 0.00000 0.00000 0.00000 0.00000
149 19G-3 0.00012 0.00006 0.00006 0.00000
150 19G+4 0.00002 0.00001 0.00001 0.00000
151 19G-4 0.00000 0.00000 0.00000 0.00000
152 20G 0 -0.00011 -0.00005 -0.00005 0.00000
153 20G+1 0.00064 0.00032 0.00032 0.00000
154 20G-1 0.00080 0.00040 0.00040 0.00000
155 20G+2 0.00013 0.00007 0.00007 0.00000
156 20G-2 0.00000 0.00000 0.00000 0.00000
157 20G+3 0.00000 0.00000 0.00000 0.00000
158 20G-3 -0.00005 -0.00003 -0.00003 0.00000
159 20G+4 0.00001 0.00001 0.00001 0.00000
160 20G-4 0.00000 0.00000 0.00000 0.00000
161 3 H 1S 0.06877 0.03438 0.03438 0.00000
162 2S 0.30099 0.15050 0.15050 0.00000
163 3S 0.22137 0.11069 0.11069 0.00000
164 4S -0.08154 -0.04077 -0.04077 0.00000
165 5S -0.00162 -0.00081 -0.00081 0.00000
166 6PX 0.00025 0.00012 0.00012 0.00000
167 6PY 0.00124 0.00062 0.00062 0.00000
168 6PZ 0.00059 0.00030 0.00030 0.00000
169 7PX 0.00209 0.00105 0.00105 0.00000
170 7PY 0.00645 0.00322 0.00322 0.00000
171 7PZ 0.00306 0.00153 0.00153 0.00000
172 8PX 0.01013 0.00506 0.00506 0.00000
173 8PY 0.00465 0.00232 0.00232 0.00000
174 8PZ 0.00259 0.00130 0.00130 0.00000
175 9PX 0.00338 0.00169 0.00169 0.00000
176 9PY 0.01083 0.00541 0.00541 0.00000
177 9PZ 0.00803 0.00401 0.00401 0.00000
178 10D 0 0.00004 0.00002 0.00002 0.00000
179 10D+1 0.00002 0.00001 0.00001 0.00000
180 10D-1 0.00016 0.00008 0.00008 0.00000
181 10D+2 0.00010 0.00005 0.00005 0.00000
182 10D-2 0.00005 0.00002 0.00002 0.00000
183 11D 0 0.00019 0.00009 0.00009 0.00000
184 11D+1 0.00050 0.00025 0.00025 0.00000
185 11D-1 0.00037 0.00018 0.00018 0.00000
186 11D+2 0.00036 0.00018 0.00018 0.00000
187 11D-2 0.00070 0.00035 0.00035 0.00000
188 12D 0 0.00222 0.00111 0.00111 0.00000
189 12D+1 0.00125 0.00062 0.00062 0.00000
190 12D-1 0.00040 0.00020 0.00020 0.00000
191 12D+2 0.00117 0.00058 0.00058 0.00000
192 12D-2 0.00054 0.00027 0.00027 0.00000
193 13F 0 0.00002 0.00001 0.00001 0.00000
194 13F+1 0.00000 0.00000 0.00000 0.00000
195 13F-1 -0.00002 -0.00001 -0.00001 0.00000
196 13F+2 0.00005 0.00002 0.00002 0.00000
197 13F-2 0.00003 0.00002 0.00002 0.00000
198 13F+3 0.00003 0.00002 0.00002 0.00000
199 13F-3 0.00002 0.00001 0.00001 0.00000
200 14F 0 0.00007 0.00003 0.00003 0.00000
201 14F+1 0.00014 0.00007 0.00007 0.00000
202 14F-1 0.00002 0.00001 0.00001 0.00000
203 14F+2 -0.00016 -0.00008 -0.00008 0.00000
204 14F-2 0.00019 0.00010 0.00010 0.00000
205 14F+3 0.00009 0.00004 0.00004 0.00000
206 14F-3 -0.00021 -0.00010 -0.00010 0.00000
207 4 H 1S 0.06877 0.03438 0.03438 0.00000
208 2S 0.30099 0.15050 0.15050 0.00000
209 3S 0.22137 0.11069 0.11069 0.00000
210 4S -0.08154 -0.04077 -0.04077 0.00000
211 5S -0.00162 -0.00081 -0.00081 0.00000
212 6PX 0.00025 0.00012 0.00012 0.00000
213 6PY 0.00124 0.00062 0.00062 0.00000
214 6PZ 0.00059 0.00030 0.00030 0.00000
215 7PX 0.00209 0.00105 0.00105 0.00000
216 7PY 0.00645 0.00322 0.00322 0.00000
217 7PZ 0.00306 0.00153 0.00153 0.00000
218 8PX 0.01013 0.00506 0.00506 0.00000
219 8PY 0.00465 0.00232 0.00232 0.00000
220 8PZ 0.00259 0.00130 0.00130 0.00000
221 9PX 0.00338 0.00169 0.00169 0.00000
222 9PY 0.01083 0.00541 0.00541 0.00000
223 9PZ 0.00803 0.00401 0.00401 0.00000
224 10D 0 0.00004 0.00002 0.00002 0.00000
225 10D+1 0.00002 0.00001 0.00001 0.00000
226 10D-1 0.00016 0.00008 0.00008 0.00000
227 10D+2 0.00010 0.00005 0.00005 0.00000
228 10D-2 0.00005 0.00002 0.00002 0.00000
229 11D 0 0.00019 0.00009 0.00009 0.00000
230 11D+1 0.00050 0.00025 0.00025 0.00000
231 11D-1 0.00037 0.00018 0.00018 0.00000
232 11D+2 0.00036 0.00018 0.00018 0.00000
233 11D-2 0.00070 0.00035 0.00035 0.00000
234 12D 0 0.00222 0.00111 0.00111 0.00000
235 12D+1 0.00125 0.00062 0.00062 0.00000
236 12D-1 0.00040 0.00020 0.00020 0.00000
237 12D+2 0.00117 0.00058 0.00058 0.00000
238 12D-2 0.00054 0.00027 0.00027 0.00000
239 13F 0 0.00002 0.00001 0.00001 0.00000
240 13F+1 0.00000 0.00000 0.00000 0.00000
241 13F-1 -0.00002 -0.00001 -0.00001 0.00000
242 13F+2 0.00005 0.00002 0.00002 0.00000
243 13F-2 0.00003 0.00002 0.00002 0.00000
244 13F+3 0.00003 0.00002 0.00002 0.00000
245 13F-3 0.00002 0.00001 0.00001 0.00000
246 14F 0 0.00007 0.00003 0.00003 0.00000
247 14F+1 0.00014 0.00007 0.00007 0.00000
248 14F-1 0.00002 0.00001 0.00001 0.00000
249 14F+2 -0.00016 -0.00008 -0.00008 0.00000
250 14F-2 0.00019 0.00010 0.00010 0.00000
251 14F+3 0.00009 0.00004 0.00004 0.00000
252 14F-3 -0.00021 -0.00010 -0.00010 0.00000
253 5 H 1S 0.06877 0.03438 0.03438 0.00000
254 2S 0.30099 0.15050 0.15050 0.00000
255 3S 0.22137 0.11069 0.11069 0.00000
256 4S -0.08154 -0.04077 -0.04077 0.00000
257 5S -0.00162 -0.00081 -0.00081 0.00000
258 6PX 0.00025 0.00012 0.00012 0.00000
259 6PY 0.00124 0.00062 0.00062 0.00000
260 6PZ 0.00059 0.00030 0.00030 0.00000
261 7PX 0.00209 0.00105 0.00105 0.00000
262 7PY 0.00645 0.00322 0.00322 0.00000
263 7PZ 0.00306 0.00153 0.00153 0.00000
264 8PX 0.01013 0.00506 0.00506 0.00000
265 8PY 0.00465 0.00232 0.00232 0.00000
266 8PZ 0.00259 0.00130 0.00130 0.00000
267 9PX 0.00338 0.00169 0.00169 0.00000
268 9PY 0.01083 0.00541 0.00541 0.00000
269 9PZ 0.00803 0.00401 0.00401 0.00000
270 10D 0 0.00004 0.00002 0.00002 0.00000
271 10D+1 0.00002 0.00001 0.00001 0.00000
272 10D-1 0.00016 0.00008 0.00008 0.00000
273 10D+2 0.00010 0.00005 0.00005 0.00000
274 10D-2 0.00005 0.00002 0.00002 0.00000
275 11D 0 0.00019 0.00009 0.00009 0.00000
276 11D+1 0.00050 0.00025 0.00025 0.00000
277 11D-1 0.00037 0.00018 0.00018 0.00000
278 11D+2 0.00036 0.00018 0.00018 0.00000
279 11D-2 0.00070 0.00035 0.00035 0.00000
280 12D 0 0.00222 0.00111 0.00111 0.00000
281 12D+1 0.00125 0.00062 0.00062 0.00000
282 12D-1 0.00040 0.00020 0.00020 0.00000
283 12D+2 0.00117 0.00058 0.00058 0.00000
284 12D-2 0.00054 0.00027 0.00027 0.00000
285 13F 0 0.00002 0.00001 0.00001 0.00000
286 13F+1 0.00000 0.00000 0.00000 0.00000
287 13F-1 -0.00002 -0.00001 -0.00001 0.00000
288 13F+2 0.00005 0.00002 0.00002 0.00000
289 13F-2 0.00003 0.00002 0.00002 0.00000
290 13F+3 0.00003 0.00002 0.00002 0.00000
291 13F-3 0.00002 0.00001 0.00001 0.00000
292 14F 0 0.00007 0.00003 0.00003 0.00000
293 14F+1 0.00014 0.00007 0.00007 0.00000
294 14F-1 0.00002 0.00001 0.00001 0.00000
295 14F+2 -0.00016 -0.00008 -0.00008 0.00000
296 14F-2 0.00019 0.00010 0.00010 0.00000
297 14F+3 0.00009 0.00004 0.00004 0.00000
298 14F-3 -0.00021 -0.00010 -0.00010 0.00000
299 6 H 1S 0.06877 0.03438 0.03438 0.00000
300 2S 0.30099 0.15050 0.15050 0.00000
301 3S 0.22137 0.11069 0.11069 0.00000
302 4S -0.08154 -0.04077 -0.04077 0.00000
303 5S -0.00162 -0.00081 -0.00081 0.00000
304 6PX 0.00025 0.00012 0.00012 0.00000
305 6PY 0.00124 0.00062 0.00062 0.00000
306 6PZ 0.00059 0.00030 0.00030 0.00000
307 7PX 0.00209 0.00105 0.00105 0.00000
308 7PY 0.00645 0.00322 0.00322 0.00000
309 7PZ 0.00306 0.00153 0.00153 0.00000
310 8PX 0.01013 0.00506 0.00506 0.00000
311 8PY 0.00465 0.00232 0.00232 0.00000
312 8PZ 0.00259 0.00130 0.00130 0.00000
313 9PX 0.00338 0.00169 0.00169 0.00000
314 9PY 0.01083 0.00541 0.00541 0.00000
315 9PZ 0.00803 0.00401 0.00401 0.00000
316 10D 0 0.00004 0.00002 0.00002 0.00000
317 10D+1 0.00002 0.00001 0.00001 0.00000
318 10D-1 0.00016 0.00008 0.00008 0.00000
319 10D+2 0.00010 0.00005 0.00005 0.00000
320 10D-2 0.00005 0.00002 0.00002 0.00000
321 11D 0 0.00019 0.00009 0.00009 0.00000
322 11D+1 0.00050 0.00025 0.00025 0.00000
323 11D-1 0.00037 0.00018 0.00018 0.00000
324 11D+2 0.00036 0.00018 0.00018 0.00000
325 11D-2 0.00070 0.00035 0.00035 0.00000
326 12D 0 0.00222 0.00111 0.00111 0.00000
327 12D+1 0.00125 0.00062 0.00062 0.00000
328 12D-1 0.00040 0.00020 0.00020 0.00000
329 12D+2 0.00117 0.00058 0.00058 0.00000
330 12D-2 0.00054 0.00027 0.00027 0.00000
331 13F 0 0.00002 0.00001 0.00001 0.00000
332 13F+1 0.00000 0.00000 0.00000 0.00000
333 13F-1 -0.00002 -0.00001 -0.00001 0.00000
334 13F+2 0.00005 0.00002 0.00002 0.00000
335 13F-2 0.00003 0.00002 0.00002 0.00000
336 13F+3 0.00003 0.00002 0.00002 0.00000
337 13F-3 0.00002 0.00001 0.00001 0.00000
338 14F 0 0.00007 0.00003 0.00003 0.00000
339 14F+1 0.00014 0.00007 0.00007 0.00000
340 14F-1 0.00002 0.00001 0.00001 0.00000
341 14F+2 -0.00016 -0.00008 -0.00008 0.00000
342 14F-2 0.00019 0.00010 0.00010 0.00000
343 14F+3 0.00009 0.00004 0.00004 0.00000
344 14F-3 -0.00021 -0.00010 -0.00010 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.567471 0.606864 0.355520 0.355520 -0.012274 -0.012274
2 C 0.606864 5.567471 -0.012274 -0.012274 0.355520 0.355520
3 H 0.355520 -0.012274 0.207950 0.015348 0.002416 0.000626
4 H 0.355520 -0.012274 0.015348 0.207950 0.000626 0.002416
5 H -0.012274 0.355520 0.002416 0.000626 0.207950 0.015348
6 H -0.012274 0.355520 0.000626 0.002416 0.015348 0.207950
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.860828 0.000000
2 C -0.860828 0.000000
3 H 0.430414 0.000000
4 H 0.430414 0.000000
5 H 0.430414 0.000000
6 H 0.430414 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
2 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 83.1000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.0587 YY= -12.4603 ZZ= -12.1103
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.5156 YY= 1.0828 ZZ= 1.4328
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -20.9323 YYYY= -27.0482 ZZZZ= -67.9804 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.8232 XXZZ= -15.7749 YYZZ= -13.0918
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.340560446093D+01 E-N=-2.480883503086D+02 KE= 7.794600936365D+01
Symmetry AG KE= 3.756898734773D+01
Symmetry B1G KE=-4.595610208413D-22
Symmetry B2G KE=-5.322089685038D-20
Symmetry B3G KE= 2.090455981743D+00
Symmetry AU KE= 1.651902088060D-21
Symmetry B1U KE= 3.451815009431D+01
Symmetry B2U KE= 1.857109268350D+00
Symmetry B3U KE= 1.911306671512D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (AG)--O -11.230916 16.012166
2 (B1U)--O -11.229146 16.031214
3 (AG)--O -1.034900 1.493086
4 (B1U)--O -0.792432 1.227861
5 (B2U)--O -0.641670 0.928555
6 (AG)--O -0.590985 1.279243
7 (B3G)--O -0.504871 1.045228
8 (B3U)--O -0.378856 0.955653
9 (AG)--V 0.029229 0.051458
10 (B1U)--V 0.036169 0.048986
11 (B2U)--V 0.038331 0.049146
12 (B3G)--V 0.052930 0.057581
13 (B3U)--V 0.081141 0.115573
14 (B2G)--V 0.082524 0.164338
15 (AG)--V 0.089524 0.097726
16 (B1U)--V 0.105446 0.138190
17 (AG)--V 0.130154 0.233359
18 (B2U)--V 0.130641 0.189145
19 (B3G)--V 0.145737 0.179087
20 (B2G)--V 0.155994 0.691178
21 (B1U)--V 0.161547 0.231956
22 (AG)--V 0.176906 0.219167
23 (B1G)--V 0.200678 0.220467
24 (B2U)--V 0.209353 0.275936
25 (B1U)--V 0.238998 0.272920
26 (AG)--V 0.246777 0.316947
27 (AU)--V 0.252316 0.260980
28 (B3U)--V 0.253003 0.317824
29 (B1U)--V 0.267514 0.340727
30 (B2U)--V 0.274074 0.293770
31 (B3G)--V 0.278570 0.340457
32 (B3U)--V 0.303007 0.316568
33 (B2G)--V 0.317181 0.667419
34 (AG)--V 0.321703 0.344566
35 (B3G)--V 0.323672 0.333895
36 (B2U)--V 0.335535 0.581250
37 (AG)--V 0.341341 0.630157
38 (B2G)--V 0.343265 0.348714
39 (B3G)--V 0.358578 0.439170
40 (B1G)--V 0.359307 0.368614
41 (B1U)--V 0.359844 0.614226
42 (AG)--V 0.373311 0.420441
43 (B2U)--V 0.395524 0.600421
44 (B1U)--V 0.412091 0.424102
45 (B1U)--V 0.444694 0.562890
46 (AU)--V 0.452523 0.455939
47 (B3U)--V 0.468305 0.718502
48 (AG)--V 0.515478 0.733300
49 (B1U)--V 0.516225 0.874593
50 (AG)--V 0.531269 0.671491
51 (B3G)--V 0.540561 0.780971
52 (B2U)--V 0.569813 0.716446
53 (B1G)--V 0.584406 0.683191
54 (B2G)--V 0.589545 0.914797
55 (AU)--V 0.618107 0.687661
56 (B2U)--V 0.621388 0.823817
57 (B1U)--V 0.627676 0.918858
58 (B3U)--V 0.679227 0.736779
59 (AG)--V 0.692626 0.737990
60 (B2U)--V 0.697878 0.820985
61 (B3G)--V 0.705390 0.807342
62 (AG)--V 0.712388 1.144607
63 (B2G)--V 0.716447 0.861940
64 (B3U)--V 0.722022 0.831693
65 (B1U)--V 0.722595 1.086543
66 (B3G)--V 0.728109 0.976689
67 (AG)--V 0.738882 0.948631
68 (B1G)--V 0.766540 0.787591
69 (B2U)--V 0.769224 0.893810
70 (B2G)--V 0.793989 0.825788
71 (B1U)--V 0.832490 1.562332
72 (B2U)--V 0.839127 0.972197
73 (B1G)--V 0.849561 0.959575
74 (B1U)--V 0.850602 0.963554
75 (AU)--V 0.858436 0.871445
76 (B1U)--V 0.873958 1.157867
77 (B3G)--V 0.876174 0.910989
78 (AG)--V 0.884104 0.943693
79 (B3U)--V 0.887766 0.957704
80 (B3G)--V 0.952311 1.354108
81 (B1U)--V 0.967320 1.056395
82 (AU)--V 0.987682 1.065366
83 (B3U)--V 1.011739 1.067617
84 (AG)--V 1.020923 1.189718
85 (B3G)--V 1.033282 1.186107
86 (AG)--V 1.047055 1.306842
87 (B2U)--V 1.080339 1.150342
88 (B3G)--V 1.126330 1.262219
89 (B2G)--V 1.131587 1.271573
90 (B2U)--V 1.180140 1.448845
91 (B3U)--V 1.184055 1.363064
92 (B2G)--V 1.191953 1.590160
93 (AG)--V 1.195438 1.412323
94 (B1U)--V 1.229708 1.414896
95 (B1G)--V 1.233679 1.283598
96 (B1U)--V 1.279216 2.163351
97 (B2G)--V 1.291046 1.452469
98 (AG)--V 1.297616 1.597954
99 (B2U)--V 1.301566 1.604389
100 (B3U)--V 1.314903 1.800761
101 (AU)--V 1.328769 1.475922
102 (B3G)--V 1.339120 1.689287
103 (B1U)--V 1.407404 1.837523
104 (B3G)--V 1.439038 1.568895
105 (B1G)--V 1.452572 1.526626
106 (B1U)--V 1.480679 1.992329
107 (AG)--V 1.498749 2.181859
108 (B2U)--V 1.500788 1.807573
109 (B2U)--V 1.542066 1.672669
110 (B1U)--V 1.545060 1.730738
111 (B2G)--V 1.603955 1.691176
112 (AU)--V 1.605113 1.697159
113 (AG)--V 1.661754 1.747127
114 (B3U)--V 1.680761 1.996260
115 (AG)--V 1.711157 1.845697
116 (B3G)--V 1.717915 2.015028
117 (B1G)--V 1.722640 1.762943
118 (B1U)--V 1.726620 1.955525
119 (AG)--V 1.797342 2.068298
120 (B2G)--V 1.801012 1.877281
121 (B2U)--V 1.810965 1.943171
122 (B3U)--V 1.825895 2.102994
123 (B3G)--V 1.835048 2.089006
124 (AU)--V 1.881572 1.921102
125 (B1G)--V 1.884329 2.193528
126 (B1U)--V 1.946072 2.229678
127 (B2U)--V 1.958335 2.331992
128 (B1G)--V 1.963797 2.020744
129 (B3G)--V 1.982418 2.270912
130 (AU)--V 1.991536 2.026995
131 (B3U)--V 2.000166 2.055289
132 (AG)--V 2.012839 2.203549
133 (B2G)--V 2.052579 2.111534
134 (B1U)--V 2.072019 2.152235
135 (B3G)--V 2.075716 2.185597
136 (AG)--V 2.081391 2.249018
137 (B2U)--V 2.086254 2.192519
138 (B3U)--V 2.101664 2.374261
139 (B1U)--V 2.120601 2.625463
140 (B3G)--V 2.123562 2.193326
141 (B2G)--V 2.136994 2.525053
142 (B2U)--V 2.137672 2.311311
143 (AG)--V 2.198883 2.655542
144 (B2U)--V 2.202415 2.289116
145 (B1U)--V 2.252985 2.550680
146 (AU)--V 2.262559 2.308466
147 (B2G)--V 2.273093 2.601533
148 (AG)--V 2.280915 2.452645
149 (B3U)--V 2.318046 2.532120
150 (AG)--V 2.357271 2.899283
151 (B3G)--V 2.375463 2.729715
152 (B1G)--V 2.386836 2.648009
153 (B1U)--V 2.387923 2.770910
154 (B2U)--V 2.399857 3.174437
155 (B3U)--V 2.413105 2.811750
156 (B1G)--V 2.433872 2.540806
157 (B2G)--V 2.440490 3.077153
158 (B2U)--V 2.447212 2.616947
159 (B1U)--V 2.451062 2.776201
160 (B3U)--V 2.482896 2.724099
161 (AU)--V 2.525788 2.918703
162 (B3G)--V 2.525945 2.640354
163 (AG)--V 2.529822 2.808965
164 (B1U)--V 2.575665 2.915145
165 (AU)--V 2.649166 2.839007
166 (B3U)--V 2.650808 3.181514
167 (B1U)--V 2.693362 3.116292
168 (AG)--V 2.695941 3.054087
169 (B2U)--V 2.721957 3.224550
170 (B3G)--V 2.724937 3.003049
171 (B2G)--V 2.804500 2.975346
172 (B1G)--V 2.811104 3.000895
173 (B3G)--V 2.856617 3.218583
174 (AG)--V 2.876378 3.182246
175 (AU)--V 2.899586 3.088375
176 (B2U)--V 2.915336 3.233669
177 (AG)--V 2.951943 3.911206
178 (B2G)--V 2.962361 3.179078
179 (B1U)--V 2.996418 3.463764
180 (AG)--V 3.028304 3.413286
181 (B1G)--V 3.033019 3.171104
182 (B3G)--V 3.059552 3.379348
183 (B1U)--V 3.097349 3.852630
184 (B2G)--V 3.138150 3.428191
185 (B3G)--V 3.184141 3.639793
186 (B1U)--V 3.305655 3.759865
187 (AG)--V 3.308331 3.646251
188 (B3U)--V 3.383091 3.726120
189 (B2U)--V 3.402080 3.630607
190 (B1G)--V 3.460680 3.671552
191 (B2U)--V 3.635474 3.961542
192 (B3G)--V 3.638676 3.831008
193 (B1U)--V 3.649933 4.055907
194 (AU)--V 3.667273 3.808643
195 (AG)--V 3.691942 4.486746
196 (B2U)--V 3.722902 3.989196
197 (B3U)--V 3.732436 4.141919
198 (B3U)--V 3.772579 4.000112
199 (B2G)--V 3.793258 4.021052
200 (B2U)--V 3.835414 4.351216
201 (B3G)--V 3.877173 4.350382
202 (B1U)--V 3.880588 4.204050
203 (AU)--V 3.939682 4.155848
204 (B2G)--V 3.969444 4.465976
205 (B3G)--V 4.000454 4.314547
206 (AG)--V 4.023832 4.849599
207 (B1U)--V 4.045383 4.753387
208 (AG)--V 4.101906 4.902161
209 (B1G)--V 4.177371 4.580415
210 (B1U)--V 4.194620 4.759181
211 (AU)--V 4.225254 4.584435
212 (B2U)--V 4.262355 5.061516
213 (B1G)--V 4.313101 4.581116
214 (B3G)--V 4.393546 5.158976
215 (AG)--V 4.394512 5.049518
216 (B2G)--V 4.397375 4.752968
217 (B2G)--V 4.482769 4.914209
218 (B1U)--V 4.495931 6.071731
219 (B3G)--V 4.512110 5.109821
220 (B3U)--V 4.561929 4.963629
221 (B1U)--V 4.579533 5.044005
222 (B2U)--V 4.663039 5.240981
223 (AG)--V 4.749316 6.247314
224 (AU)--V 4.815722 5.161456
225 (B1U)--V 4.864640 5.388635
226 (B3G)--V 5.033075 5.362258
227 (B2U)--V 5.087643 5.579818
228 (B1U)--V 5.168702 5.961820
229 (AG)--V 5.207048 6.132290
230 (B3G)--V 5.421733 6.135815
231 (B3U)--V 5.824740 6.673471
232 (B1G)--V 5.855569 6.444037
233 (AG)--V 5.895860 6.572808
234 (B2U)--V 5.967071 6.670210
235 (B3U)--V 5.984291 7.322463
236 (B1G)--V 5.990442 6.485895
237 (AG)--V 6.021205 6.792386
238 (B2G)--V 6.026378 6.717545
239 (AU)--V 6.249438 6.824084
240 (AG)--V 6.260543 7.299011
241 (B3U)--V 6.279317 7.576466
242 (B2U)--V 6.304470 6.995029
243 (B1G)--V 6.336138 7.166875
244 (B1U)--V 6.439046 7.076177
245 (B2G)--V 6.454979 9.050493
246 (B3G)--V 6.460583 7.322984
247 (B2U)--V 6.504264 7.665199
248 (AU)--V 6.523772 7.239283
249 (B2G)--V 6.602607 8.294337
250 (B1U)--V 6.621456 7.425392
251 (B3U)--V 6.622103 8.682459
252 (AG)--V 6.658861 7.690100
253 (B3U)--V 6.686388 7.954019
254 (B3G)--V 6.712603 7.701127
255 (B1G)--V 6.750060 7.013574
256 (B2U)--V 6.799542 7.329179
257 (AG)--V 6.849118 7.509474
258 (B1U)--V 6.881841 8.281726
259 (AU)--V 6.938442 7.251660
260 (AG)--V 6.979220 8.614034
261 (B3G)--V 6.996350 7.664610
262 (B2G)--V 7.004690 7.442574
263 (B3U)--V 7.057222 7.512012
264 (B2U)--V 7.078517 7.677156
265 (AG)--V 7.113489 8.244727
266 (B1U)--V 7.182305 8.226118
267 (B2U)--V 7.248190 8.124874
268 (B3G)--V 7.279096 8.104080
269 (B1U)--V 7.286462 7.976450
270 (AG)--V 7.308169 9.110085
271 (B2G)--V 7.327463 8.167489
272 (AU)--V 7.436431 8.217940
273 (B3G)--V 7.449000 8.883829
274 (B3U)--V 7.464742 8.839326
275 (B2U)--V 7.615437 9.900672
276 (B1G)--V 7.626616 9.243529
277 (AU)--V 7.740679 9.099159
278 (B2G)--V 7.749309 8.454813
279 (B1U)--V 7.759428 8.664736
280 (B3G)--V 7.859648 8.480954
281 (B3U)--V 7.958942 8.761297
282 (B2G)--V 7.980161 9.242044
283 (AG)--V 8.000458 8.721195
284 (B1U)--V 8.011970 9.620397
285 (B1U)--V 8.141742 9.303078
286 (B1G)--V 8.261764 8.669437
287 (B3G)--V 8.290553 9.326711
288 (B1U)--V 8.299467 9.263263
289 (B1G)--V 8.385310 9.043238
290 (B2U)--V 8.418884 9.413343
291 (AU)--V 8.503858 9.139293
292 (B3U)--V 8.572637 9.528909
293 (AG)--V 8.575249 9.477273
294 (B2G)--V 8.714659 9.437098
295 (B2U)--V 8.728069 9.406938
296 (B1U)--V 8.745459 9.539196
297 (B3G)--V 8.809202 10.149682
298 (AG)--V 8.833527 10.343903
299 (B2U)--V 8.852594 10.318048
300 (B3G)--V 8.909701 9.964054
301 (B1U)--V 8.934401 9.564086
302 (AU)--V 9.047118 9.520977
303 (B3U)--V 9.084428 9.586080
304 (AG)--V 9.125026 10.650038
305 (B2G)--V 9.134362 10.344068
306 (B2U)--V 9.203229 10.115629
307 (B1G)--V 9.261957 9.816705
308 (B2G)--V 9.443795 10.276500
309 (B3G)--V 9.480299 10.278266
310 (AG)--V 9.521684 10.817262
311 (B1G)--V 9.532112 10.063430
312 (AU)--V 9.634805 10.198918
313 (B1U)--V 9.666964 10.421439
314 (B3U)--V 9.709000 10.394131
315 (B3G)--V 9.746930 10.685172
316 (AG)--V 9.749881 10.879279
317 (AU)--V 9.814557 10.430255
318 (B2G)--V 9.935587 10.812166
319 (B1U)--V 9.968542 12.264515
320 (B2U)--V 9.972833 10.798986
321 (B2U)--V 10.131767 11.498857
322 (B1G)--V 10.217251 10.981101
323 (B3U)--V 10.223540 11.374679
324 (B1U)--V 10.226917 11.543011
325 (AG)--V 10.279246 11.906167
326 (B3G)--V 10.466577 11.924924
327 (B1U)--V 10.515702 11.653137
328 (AU)--V 10.519478 11.232077
329 (AG)--V 10.584000 11.595146
330 (B2G)--V 10.670588 11.737006
331 (B3G)--V 10.697127 11.827726
332 (B2U)--V 10.861301 12.087086
333 (AG)--V 11.023358 12.036784
334 (B1U)--V 11.137829 13.985452
335 (B3G)--V 11.411493 12.511012
336 (B2U)--V 11.435132 12.350755
337 (B3G)--V 11.725283 12.866469
338 (B1U)--V 12.185839 13.541717
339 (AG)--V 12.844899 15.617971
340 (B1U)--V 12.994164 15.524318
341 (B2U)--V 13.190899 16.185380
342 (B3G)--V 13.603484 16.776869
343 (B1U)--V 26.691841 58.211243
344 (AG)--V 26.949481 58.677053
Total kinetic energy from orbitals= 7.794600936365D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 C(13) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 20:30:54 2019, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\C2H4\LOOS\05-Apr-20
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprin
t\\G2\\0,1\C\C,1,1.32718886\H,1,1.08577456,2,121.95017938\H,1,1.085774
56,2,121.95017938,3,180.,0\H,2,1.08577456,1,121.95017938,3,0.,0\H,2,1.
08577456,1,121.95017938,3,180.,0\\Version=ES64L-G09RevD.01\State=1-AG\
HF=-78.0693418\MP2=-78.4845663\MP3=-78.5051421\PUHF=-78.0693418\PMP2-0
=-78.4845663\MP4SDQ=-78.5064872\CCSD=-78.5065438\CCSD(T)=-78.5236595\R
MSD=1.020e-09\PG=D02H [C2"(C1.C1),SG(H4)]\\@
MODELS ARE TO BE USED, NOT BELIEVED.
-- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS"
Job cpu time: 0 days 2 hours 45 minutes 7.3 seconds.
File lengths (MBytes): RWF= 3291 Int= 0 D2E= 0 Chk= 10 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 20:30:54 2019.
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