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srDFT_G2/G09/Mixed_core/Molecules/vtz/CH3.out

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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=CH3.inp
Output=CH3.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189644.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189645.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=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=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 17:10:30 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C
H 1 CH
H 1 CH 2 120.
H 1 CH 2 120. 3 180. 0
Variables:
CH 1.08131
NAtoms= 4 NQM= 4 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
IAtWgt= 12 1 1 1
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 17:10:30 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 1 0 0.000000 0.000000 1.081308
3 1 0 0.936440 0.000000 -0.540654
4 1 0 -0.936440 0.000000 -0.540654
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 C 0.000000
2 H 1.081308 0.000000
3 H 1.081308 1.872881 0.000000
4 H 1.081308 1.872881 1.872881 0.000000
Stoichiometry CH3(2)
Framework group D3H[O(C),3C2(H)]
Deg. of freedom 1
Full point group D3H NOp 12
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.081308 0.000000
3 1 0 0.936440 -0.540654 0.000000
4 1 0 -0.936440 -0.540654 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920
Leave Link 202 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 50 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
0.7610000000D+00 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 2.043376419935 0.000000000000
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 2.043376419935 0.000000000000
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 2.043376419935 0.000000000000
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 2.043376419935 0.000000000000
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 2.043376419935 0.000000000000
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 2.043376419935 0.000000000000
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 45 - 45 1.769615889158 -1.021688209968 0.000000000000
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 18 S 1 bf 46 - 46 1.769615889158 -1.021688209968 0.000000000000
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 47 - 47 1.769615889158 -1.021688209968 0.000000000000
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 48 - 50 1.769615889158 -1.021688209968 0.000000000000
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 51 - 53 1.769615889158 -1.021688209968 0.000000000000
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 22 D 1 bf 54 - 58 1.769615889158 -1.021688209968 0.000000000000
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 23 S 3 bf 59 - 59 -1.769615889158 -1.021688209968 0.000000000000
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 24 S 1 bf 60 - 60 -1.769615889158 -1.021688209968 0.000000000000
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 25 S 1 bf 61 - 61 -1.769615889158 -1.021688209968 0.000000000000
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 26 P 1 bf 62 - 64 -1.769615889158 -1.021688209968 0.000000000000
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 27 P 1 bf 65 - 67 -1.769615889158 -1.021688209968 0.000000000000
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 28 D 1 bf 68 - 72 -1.769615889158 -1.021688209968 0.000000000000
0.1057000000D+01 0.1000000000D+01
There are 35 symmetry adapted cartesian basis functions of A1 symmetry.
There are 8 symmetry adapted cartesian basis functions of A2 symmetry.
There are 22 symmetry adapted cartesian basis functions of B1 symmetry.
There are 15 symmetry adapted cartesian basis functions of B2 symmetry.
There are 30 symmetry adapted basis functions of A1 symmetry.
There are 8 symmetry adapted basis functions of A2 symmetry.
There are 20 symmetry adapted basis functions of B1 symmetry.
There are 14 symmetry adapted basis functions of B2 symmetry.
72 basis functions, 103 primitive gaussians, 80 cartesian basis functions
5 alpha electrons 4 beta electrons
nuclear repulsion energy 9.6565912257 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= 4 NActive= 4 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 Tue Mar 26 17:10:30 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= 72 RedAO= T EigKep= 2.75D-03 NBF= 30 8 20 14
NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 30 8 20 14
Leave Link 302 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 17:10:31 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -39.6489612523178
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1') (A1') (E') (E') (A2")
Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E')
(A1') (E") (E") (A2') (A1') (E') (E') (A2") (E")
(E") (E') (E') (E') (E') (A1') (A2") (A1') (E')
(E') (E') (E') (E") (E") (A2') (E') (E') (A2")
(A1') (E") (E") (A1") (A1') (E') (E') (E") (E")
(E') (E') (A2') (A2") (A1') (E') (E') (E") (E")
(A2") (A1') (E') (E') (E') (E') (E") (E") (A1')
(E') (E') (A2') (A1')
The electronic state of the initial guess is 2-A2".
Leave Link 401 at Tue Mar 26 17:10:31 2019, MaxMem= 33554432 cpu: 0.2
(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.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5468664.
IVT= 39210 IEndB= 39210 NGot= 33554432 MDV= 31725667
LenX= 31725667 LenY= 31718826
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.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -39.5035372465593
DIIS: error= 4.11D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -39.5035372465593 IErMin= 1 ErrMin= 4.11D-02
ErrMax= 4.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 1.11D-01
IDIUse=3 WtCom= 5.89D-01 WtEn= 4.11D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.197 Goal= None Shift= 0.000
GapD= 0.197 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.88D-03 MaxDP=1.35D-01 OVMax= 1.50D-01
Cycle 2 Pass 1 IDiag 1:
E= -39.5393706074761 Delta-E= -0.035833360917 Rises=F Damp=T
DIIS: error= 1.42D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -39.5393706074761 IErMin= 2 ErrMin= 1.42D-02
ErrMax= 1.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.11D-01
IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01
Coeff-Com: -0.504D+00 0.150D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.433D+00 0.143D+01
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=1.09D-03 MaxDP=5.33D-02 DE=-3.58D-02 OVMax= 1.17D-01
Cycle 3 Pass 1 IDiag 1:
E= -39.5719053358824 Delta-E= -0.032534728406 Rises=F Damp=F
DIIS: error= 5.48D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -39.5719053358824 IErMin= 3 ErrMin= 5.48D-03
ErrMax= 5.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-04 BMatP= 1.99D-02
IDIUse=3 WtCom= 9.45D-01 WtEn= 5.48D-02
Coeff-Com: -0.139D+00 0.233D+00 0.905D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.131D+00 0.220D+00 0.911D+00
Gap= 0.225 Goal= None Shift= 0.000
RMSDP=4.27D-04 MaxDP=2.70D-02 DE=-3.25D-02 OVMax= 2.61D-02
Cycle 4 Pass 1 IDiag 1:
E= -39.5728078699118 Delta-E= -0.000902534029 Rises=F Damp=F
DIIS: error= 9.84D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -39.5728078699118 IErMin= 4 ErrMin= 9.84D-04
ErrMax= 9.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 7.05D-04
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.84D-03
Coeff-Com: 0.106D-01-0.107D-01-0.115D+00 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.105D-01-0.106D-01-0.114D+00 0.111D+01
Gap= 0.225 Goal= None Shift= 0.000
RMSDP=9.20D-05 MaxDP=5.99D-03 DE=-9.03D-04 OVMax= 5.90D-03
Cycle 5 Pass 1 IDiag 1:
E= -39.5728428526420 Delta-E= -0.000034982730 Rises=F Damp=F
DIIS: error= 3.28D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -39.5728428526420 IErMin= 5 ErrMin= 3.28D-04
ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.77D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03
Coeff-Com: -0.141D-01 0.216D-01 0.885D-01-0.470D+00 0.137D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.140D-01 0.216D-01 0.882D-01-0.468D+00 0.137D+01
Gap= 0.226 Goal= None Shift= 0.000
RMSDP=1.48D-05 MaxDP=6.59D-04 DE=-3.50D-05 OVMax= 1.09D-03
Cycle 6 Pass 1 IDiag 1:
E= -39.5728449710991 Delta-E= -0.000002118457 Rises=F Damp=F
DIIS: error= 9.94D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -39.5728449710991 IErMin= 6 ErrMin= 9.94D-05
ErrMax= 9.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.53D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.144D-02 0.268D-02-0.152D-04-0.717D-01 0.561D-01 0.101D+01
Coeff: -0.144D-02 0.268D-02-0.152D-04-0.717D-01 0.561D-01 0.101D+01
Gap= 0.225 Goal= None Shift= 0.000
RMSDP=8.30D-06 MaxDP=5.78D-04 DE=-2.12D-06 OVMax= 5.74D-04
Cycle 7 Pass 1 IDiag 1:
E= -39.5728451969734 Delta-E= -0.000000225874 Rises=F Damp=F
DIIS: error= 1.55D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -39.5728451969734 IErMin= 7 ErrMin= 1.55D-05
ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 1.14D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.404D-03 0.599D-03 0.407D-02-0.394D-02 0.377D-01-0.374D+00
Coeff-Com: 0.134D+01
Coeff: -0.404D-03 0.599D-03 0.407D-02-0.394D-02 0.377D-01-0.374D+00
Coeff: 0.134D+01
Gap= 0.225 Goal= None Shift= 0.000
RMSDP=1.20D-06 MaxDP=8.31D-05 DE=-2.26D-07 OVMax= 8.45D-05
Cycle 8 Pass 1 IDiag 1:
E= -39.5728452020784 Delta-E= -0.000000005105 Rises=F Damp=F
DIIS: error= 3.20D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -39.5728452020784 IErMin= 8 ErrMin= 3.20D-06
ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.51D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.163D-04 0.360D-04-0.331D-03-0.204D-02-0.558D-03 0.691D-01
Coeff-Com: -0.435D+00 0.137D+01
Coeff: -0.163D-04 0.360D-04-0.331D-03-0.204D-02-0.558D-03 0.691D-01
Coeff: -0.435D+00 0.137D+01
Gap= 0.225 Goal= None Shift= 0.000
RMSDP=2.89D-07 MaxDP=1.94D-05 DE=-5.11D-09 OVMax= 1.99D-05
Cycle 9 Pass 1 IDiag 1:
E= -39.5728452022960 Delta-E= -0.000000000218 Rises=F Damp=F
DIIS: error= 2.00D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -39.5728452022960 IErMin= 9 ErrMin= 2.00D-07
ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-13 BMatP= 1.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.242D-05 0.277D-05 0.747D-04 0.867D-04 0.591D-03-0.985D-02
Coeff-Com: 0.675D-01-0.284D+00 0.123D+01
Coeff: -0.242D-05 0.277D-05 0.747D-04 0.867D-04 0.591D-03-0.985D-02
Coeff: 0.675D-01-0.284D+00 0.123D+01
Gap= 0.225 Goal= None Shift= 0.000
RMSDP=2.24D-08 MaxDP=1.38D-06 DE=-2.18D-10 OVMax= 1.38D-06
Cycle 10 Pass 1 IDiag 1:
E= -39.5728452022972 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.10D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -39.5728452022972 IErMin=10 ErrMin= 1.10D-08
ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 4.92D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.100D-06 0.221D-06-0.398D-05-0.102D-04-0.407D-04 0.660D-03
Coeff-Com: -0.515D-02 0.259D-01-0.165D+00 0.114D+01
Coeff: -0.100D-06 0.221D-06-0.398D-05-0.102D-04-0.407D-04 0.660D-03
Coeff: -0.515D-02 0.259D-01-0.165D+00 0.114D+01
Gap= 0.225 Goal= None Shift= 0.000
RMSDP=9.20D-10 MaxDP=5.30D-08 DE=-1.14D-12 OVMax= 5.77D-08
SCF Done: E(ROHF) = -39.5728452023 A.U. after 10 cycles
NFock= 10 Conv=0.92D-09 -V/T= 2.0016
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 3.950786886534D+01 PE=-1.110542591945D+02 EE= 2.231695390120D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 26 17:10:33 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.86D-04
Largest core mixing into a valence orbital is 2.23D-05
Largest valence mixing into a core orbital is 2.06D-04
Largest core mixing into a valence orbital is 4.15D-05
Range of M.O.s used for correlation: 2 72
NBasis= 72 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 71 NOA= 4 NOB= 3 NVA= 67 NVB= 68
**** Warning!!: The largest alpha MO coefficient is 0.11865799D+02
**** Warning!!: The largest beta MO coefficient is 0.11862694D+02
Singles contribution to E2= -0.2633735985D-02
Leave Link 801 at Tue Mar 26 17:10:34 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33231758
LASXX= 174447 LTotXX= 174447 LenRXX= 358619
LTotAB= 184172 MaxLAS= 685008 LenRXY= 0
NonZer= 533066 LenScr= 1441792 LnRSAI= 685008
LnScr1= 1441792 LExtra= 0 Total= 3927211
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 3 LenV= 33231758
LASXX= 134806 LTotXX= 134806 LenRXX= 261658
LTotAB= 126852 MaxLAS= 513756 LenRXY= 0
NonZer= 396464 LenScr= 1179648 LnRSAI= 513756
LnScr1= 1441792 LExtra= 0 Total= 3396854
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
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 = 0.7484289085D-02 E2= -0.2185682300D-01
alpha-beta T2 = 0.3936480376D-01 E2= -0.1306547644D+00
beta-beta T2 = 0.2632383959D-02 E2= -0.8003511689D-02
ANorm= 0.1025210213D+01
E2 = -0.1631488351D+00 EUMP2 = -0.39735994037395D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.39572845202D+02 E(PMP2)= -0.39735994037D+02
Leave Link 804 at Tue Mar 26 17:10:35 2019, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
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.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5403492.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.21382109D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.3992218D-02 conv= 1.00D-05.
RLE energy= -0.1600323110
E3= -0.18210992D-01 EROMP3= -0.39754205029D+02
E4(SDQ)= -0.17130961D-02 ROMP4(SDQ)= -0.39755918126D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.15996952 E(Corr)= -39.732814719
NORM(A)= 0.10240631D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.5082522D-01 conv= 1.00D-05.
RLE energy= -0.1627660737
DE(Corr)= -0.17780736 E(CORR)= -39.750652564 Delta=-1.78D-02
NORM(A)= 0.10250303D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.3405033D-01 conv= 1.00D-05.
RLE energy= -0.1756644797
DE(Corr)= -0.17841256 E(CORR)= -39.751257761 Delta=-6.05D-04
NORM(A)= 0.10303263D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.2903699D-02 conv= 1.00D-05.
RLE energy= -0.1823758363
DE(Corr)= -0.18136536 E(CORR)= -39.754210561 Delta=-2.95D-03
NORM(A)= 0.10337388D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.2993117D-03 conv= 1.00D-05.
RLE energy= -0.1843506511
DE(Corr)= -0.18306073 E(CORR)= -39.755905930 Delta=-1.70D-03
NORM(A)= 0.10348272D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.9672484D-03 conv= 1.00D-05.
RLE energy= -0.1832877331
DE(Corr)= -0.18353745 E(CORR)= -39.756382653 Delta=-4.77D-04
NORM(A)= 0.10342859D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.5363955D-04 conv= 1.00D-05.
RLE energy= -0.1832978648
DE(Corr)= -0.18329395 E(CORR)= -39.756139157 Delta= 2.43D-04
NORM(A)= 0.10342919D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 9.8248865D-05 conv= 1.00D-05.
RLE energy= -0.1832962094
DE(Corr)= -0.18329614 E(CORR)= -39.756141344 Delta=-2.19D-06
NORM(A)= 0.10342910D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.0458161D-05 conv= 1.00D-05.
RLE energy= -0.1832960396
DE(Corr)= -0.18329594 E(CORR)= -39.756141139 Delta= 2.06D-07
NORM(A)= 0.10342910D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 9.6203203D-06 conv= 1.00D-05.
RLE energy= -0.1832959874
DE(Corr)= -0.18329599 E(CORR)= -39.756141189 Delta=-5.01D-08
NORM(A)= 0.10342910D+01
CI/CC converged in 10 iterations to DelEn=-5.01D-08 Conv= 1.00D-07 ErrA1= 9.62D-06 Conv= 1.00D-05
Largest amplitude= 3.70D-02
Time for triples= 46.57 seconds.
T4(CCSD)= -0.48693464D-02
T5(CCSD)= 0.70071609D-04
CCSD(T)= -0.39760940464D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 17:22:23 2019, MaxMem= 33554432 cpu: 51.8
(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 (A1') (A1') (E') (E') (A2")
Virtual (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E')
(E') (E") (E") (A2') (A1') (E') (E') (A2") (E")
(E") (E') (E') (E') (E') (A1') (A1') (A2") (E')
(E') (E') (E') (E") (E") (A2') (A2") (E') (E')
(A1') (E") (E") (A1") (A1') (E') (E') (E") (E")
(E') (E') (A2') (A1') (A2") (E') (E') (E") (E")
(A2") (E') (E') (A1') (E') (E') (E") (E") (A1')
(E') (E') (A2') (A1')
The electronic state is 2-A2".
Alpha occ. eigenvalues -- -11.23350 -0.93943 -0.58275 -0.58275 -0.37452
Alpha virt. eigenvalues -- 0.14999 0.22219 0.22219 0.37510 0.37510
Alpha virt. eigenvalues -- 0.44354 0.48378 0.62150 0.66354 0.66354
Alpha virt. eigenvalues -- 0.73131 0.73131 1.02616 1.06726 1.08953
Alpha virt. eigenvalues -- 1.08953 1.15543 1.26747 1.26747 1.44248
Alpha virt. eigenvalues -- 1.44248 1.54465 1.54465 1.81206 2.36675
Alpha virt. eigenvalues -- 2.38797 2.53777 2.53777 2.84229 2.84229
Alpha virt. eigenvalues -- 2.90806 2.90806 3.16204 3.19325 3.22012
Alpha virt. eigenvalues -- 3.23173 3.23173 3.27681 3.27681 3.49468
Alpha virt. eigenvalues -- 3.53594 3.68203 3.68203 3.91098 3.91098
Alpha virt. eigenvalues -- 3.95237 3.95237 4.16302 4.21013 4.21718
Alpha virt. eigenvalues -- 4.27355 4.27355 4.40085 4.40085 4.99246
Alpha virt. eigenvalues -- 5.17192 5.17192 5.20073 5.21417 5.21417
Alpha virt. eigenvalues -- 5.29222 5.29222 5.90329 6.02079 6.02079
Alpha virt. eigenvalues -- 6.54765 13.25132
Molecular Orbital Coefficients:
1 2 3 4 5
(A1')--O (A1')--O (E')--O (E')--O (A2")--O
Eigenvalues -- -11.23350 -0.93943 -0.58275 -0.58275 -0.37452
1 1 C 1S 0.97873 -0.18073 0.00000 0.00000 0.00000
2 2S -0.00786 0.44413 0.00000 0.00000 0.00000
3 3S 0.04126 0.09531 0.00000 0.00000 0.00000
4 4S 0.00425 0.22057 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.23942 0.00000
6 5PY 0.00000 0.00000 0.23942 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.31675
8 6PX 0.00000 0.00000 0.00000 0.28585 0.00000
9 6PY 0.00000 0.00000 0.28585 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.44592
11 7PX 0.00000 0.00000 0.00000 0.12889 0.00000
12 7PY 0.00000 0.00000 0.12889 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.40377
14 8D 0 -0.00057 -0.01273 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.01684 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.01684 0.00000
19 9D 0 -0.00013 -0.01771 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.01745 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.01745 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00243
25 10F+1 0.00000 0.00000 0.00000 -0.00227 0.00000
26 10F-1 0.00000 0.00000 -0.00227 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.00071 -0.00744 0.00000 0.00000 0.00000
31 2 H 1S 0.00005 0.09235 0.16786 0.00000 0.00000
32 2S -0.00008 0.10176 0.26401 0.00000 0.00000
33 3S -0.00068 0.01501 0.10119 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00463 0.00000
35 4PY 0.00034 -0.00907 -0.01453 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00893
37 5PX 0.00000 0.00000 0.00000 0.00941 0.00000
38 5PY 0.00007 -0.00271 -0.01776 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.01916
40 6D 0 0.00007 -0.00046 -0.00209 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00380
43 6D+2 0.00025 -0.00096 -0.00378 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 -0.00209 0.00000
45 3 H 1S 0.00005 0.09235 -0.08393 0.14537 0.00000
46 2S -0.00008 0.10176 -0.13200 0.22864 0.00000
47 3S -0.00068 0.01501 -0.05059 0.08763 0.00000
48 4PX 0.00029 -0.00786 0.00830 -0.00974 0.00000
49 4PY -0.00017 0.00454 -0.00016 0.00830 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00893
51 5PX 0.00006 -0.00234 0.01177 -0.01097 0.00000
52 5PY -0.00003 0.00135 0.00262 0.01177 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.01916
54 6D 0 0.00007 -0.00046 0.00104 -0.00181 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00329
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00190
57 6D+2 -0.00013 0.00048 -0.00252 0.00073 0.00000
58 6D-2 0.00022 -0.00084 0.00073 -0.00336 0.00000
59 4 H 1S 0.00005 0.09235 -0.08393 -0.14537 0.00000
60 2S -0.00008 0.10176 -0.13200 -0.22864 0.00000
61 3S -0.00068 0.01501 -0.05059 -0.08763 0.00000
62 4PX -0.00029 0.00786 -0.00830 -0.00974 0.00000
63 4PY -0.00017 0.00454 -0.00016 -0.00830 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00893
65 5PX -0.00006 0.00234 -0.01177 -0.01097 0.00000
66 5PY -0.00003 0.00135 0.00262 -0.01177 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.01916
68 6D 0 0.00007 -0.00046 0.00104 0.00181 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00329
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00190
71 6D+2 -0.00013 0.00048 -0.00252 -0.00073 0.00000
72 6D-2 -0.00022 0.00084 -0.00073 -0.00336 0.00000
6 7 8 9 10
(A1')--V (E')--V (E')--V (E')--V (E')--V
Eigenvalues -- 0.14999 0.22219 0.22219 0.37510 0.37510
1 1 C 1S -0.07642 0.00000 0.00000 0.00000 0.00000
2 2S 0.27545 0.00000 0.00000 0.00000 0.00000
3 3S 0.05983 0.00000 0.00000 0.00000 0.00000
4 4S 3.24545 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.13699 0.00000 -0.07770 0.00000
6 5PY 0.00000 0.00000 -0.13699 0.00000 -0.07770
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.34619 0.00000 0.66677 0.00000
9 6PY 0.00000 0.00000 -0.34619 0.00000 0.66677
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -1.77855 0.00000 2.54191 0.00000
12 7PY 0.00000 0.00000 -1.77855 0.00000 2.54191
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00107 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.00371 0.00000 0.00952
18 8D-2 0.00000 -0.00371 0.00000 0.00952 0.00000
19 9D 0 -0.14868 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.10116 0.00000 -0.66863
23 9D-2 0.00000 0.10116 0.00000 -0.66863 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00722 0.00000 -0.06129 0.00000
26 10F-1 0.00000 0.00000 0.00722 0.00000 -0.06129
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.01646 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00859 0.00000 0.00738 0.00000 -0.04039
32 2S -0.22172 0.00000 0.11062 0.00000 -2.06703
33 3S -1.33911 0.00000 2.85345 0.00000 -0.98187
34 4PX 0.00000 -0.01435 0.00000 0.00652 0.00000
35 4PY -0.01643 0.00000 0.02505 0.00000 0.03668
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.03950 0.00000 0.15173 0.00000
38 5PY 0.16983 0.00000 -0.19370 0.00000 0.49626
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00755 0.00000 -0.00421 0.00000 0.01285
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00600 0.00000 -0.00904 0.00000 0.04145
44 6D-2 0.00000 0.00028 0.00000 -0.01076 0.00000
45 3 H 1S -0.00859 0.00639 -0.00369 -0.03498 0.02019
46 2S -0.22172 0.09580 -0.05531 -1.79010 1.03351
47 3S -1.33911 2.47116 -1.42673 -0.85032 0.49093
48 4PX -0.01423 0.01520 -0.01706 0.02914 -0.01306
49 4PY 0.00821 -0.01706 -0.00450 -0.01306 0.01406
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.14708 -0.13540 0.10098 0.41012 -0.14918
52 5PY -0.08492 0.10098 -0.01880 -0.14918 0.23786
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00755 -0.00365 0.00211 0.01113 -0.00643
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 -0.00300 0.00404 -0.00205 -0.02261 0.00229
58 6D-2 0.00520 -0.00671 0.00404 0.02840 -0.02261
59 4 H 1S -0.00859 -0.00639 -0.00369 0.03498 0.02019
60 2S -0.22172 -0.09580 -0.05531 1.79010 1.03351
61 3S -1.33911 -2.47116 -1.42673 0.85032 0.49093
62 4PX 0.01423 0.01520 0.01706 0.02914 0.01306
63 4PY 0.00821 0.01706 -0.00450 0.01306 0.01406
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX -0.14708 -0.13540 -0.10098 0.41012 0.14918
66 5PY -0.08492 -0.10098 -0.01880 0.14918 0.23786
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00755 0.00365 0.00211 -0.01113 -0.00643
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 -0.00300 -0.00404 -0.00205 0.02261 0.00229
72 6D-2 -0.00520 -0.00671 -0.00404 0.02840 0.02261
11 12 13 14 15
(A2")--V (A1')--V (A1')--V (E')--V (E')--V
Eigenvalues -- 0.44354 0.48378 0.62150 0.66354 0.66354
1 1 C 1S 0.00000 -0.02075 0.16417 0.00000 0.00000
2 2S 0.00000 0.06802 -0.28598 0.00000 0.00000
3 3S 0.00000 -0.04515 -0.14069 0.00000 0.00000
4 4S 0.00000 3.28062 6.93115 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.30019 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.30019
7 5PZ -0.21301 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.44581 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.44581
10 6PZ -0.81429 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 2.68036 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 2.68036
13 7PZ 1.32432 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.00198 -0.04261 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.04464
18 8D-2 0.00000 0.00000 0.00000 -0.04464 0.00000
19 9D 0 0.00000 -0.08722 -0.73949 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.84246
23 9D-2 0.00000 0.00000 0.00000 -0.84246 0.00000
24 10F 0 -0.01227 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.05473 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.05473
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.08019 -0.11478 0.00000 0.00000
31 2 H 1S 0.00000 -0.05953 0.08051 0.00000 0.09770
32 2S 0.00000 -1.25693 -1.08837 0.00000 -0.87167
33 3S 0.00000 -0.27453 -1.62256 0.00000 -2.66922
34 4PX 0.00000 0.00000 0.00000 0.01667 0.00000
35 4PY 0.00000 0.02575 -0.00010 0.00000 -0.00273
36 4PZ 0.01318 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 -0.18485 0.00000
38 5PY 0.00000 0.15062 0.81366 0.00000 0.95813
39 5PZ -0.11156 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.01620 0.03544 0.00000 0.02368
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00018 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.02067 0.03919 0.00000 0.04832
44 6D-2 0.00000 0.00000 0.00000 0.00444 0.00000
45 3 H 1S 0.00000 -0.05953 0.08051 0.08461 -0.04885
46 2S 0.00000 -1.25693 -1.08837 -0.75489 0.43584
47 3S 0.00000 -0.27453 -1.62256 -2.31161 1.33461
48 4PX 0.00000 0.02230 -0.00009 0.00212 0.00840
49 4PY 0.00000 -0.01288 0.00005 0.00840 0.01182
50 4PZ 0.01318 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.13044 0.70465 0.67239 -0.49493
52 5PY 0.00000 -0.07531 -0.40683 -0.49493 0.10089
53 5PZ -0.11156 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.01620 0.03544 0.02051 -0.01184
55 6D+1 -0.00015 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00009 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 -0.01034 -0.01959 -0.01900 0.01541
58 6D-2 0.00000 0.01790 0.03394 0.03735 -0.01900
59 4 H 1S 0.00000 -0.05953 0.08051 -0.08461 -0.04885
60 2S 0.00000 -1.25693 -1.08837 0.75489 0.43584
61 3S 0.00000 -0.27453 -1.62256 2.31161 1.33461
62 4PX 0.00000 -0.02230 0.00009 0.00212 -0.00840
63 4PY 0.00000 -0.01288 0.00005 -0.00840 0.01182
64 4PZ 0.01318 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00000 -0.13044 -0.70465 0.67239 0.49493
66 5PY 0.00000 -0.07531 -0.40683 0.49493 0.10089
67 5PZ -0.11156 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00000 0.01620 0.03544 -0.02051 -0.01184
69 6D+1 0.00015 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00009 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 -0.01034 -0.01959 0.01900 0.01541
72 6D-2 0.00000 -0.01790 -0.03394 0.03735 0.01900
16 17 18 19 20
(E")--V (E")--V (A2')--V (A1')--V (E')--V
Eigenvalues -- 0.73131 0.73131 1.02616 1.06726 1.08953
1 1 C 1S 0.00000 0.00000 0.00000 -0.00820 0.00000
2 2S 0.00000 0.00000 0.00000 0.05147 0.00000
3 3S 0.00000 0.00000 0.00000 -0.11998 0.00000
4 4S 0.00000 0.00000 0.00000 2.69501 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12518
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 1.05280
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 1.96556
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.02709 0.00000
15 8D+1 0.00000 -0.00398 0.00000 0.00000 0.00000
16 8D-1 -0.00398 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01773
19 9D 0 0.00000 0.00000 0.00000 -1.48896 0.00000
20 9D+1 0.00000 0.49590 0.00000 0.00000 0.00000
21 9D-1 0.49590 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -1.06701
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.05784
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.01687 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.01687 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.13905 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 -0.11589 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 -0.00685 0.00000
32 2S 0.00000 0.00000 0.00000 -1.29583 0.00000
33 3S 0.00000 0.00000 0.00000 -0.19794 0.00000
34 4PX 0.00000 0.00000 -0.03880 0.00000 0.05363
35 4PY 0.00000 0.00000 0.00000 0.06165 0.00000
36 4PZ -0.04532 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.77693 0.00000 -0.63240
38 5PY 0.00000 0.00000 0.00000 -0.05535 0.00000
39 5PZ 0.51545 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00106 0.00000
41 6D+1 0.00000 0.00076 0.00000 0.00000 0.00000
42 6D-1 0.00975 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.01353 0.00000
44 6D-2 0.00000 0.00000 -0.03917 0.00000 -0.01152
45 3 H 1S 0.00000 0.00000 0.00000 -0.00685 0.03854
46 2S 0.00000 0.00000 0.00000 -1.29583 -1.91781
47 3S 0.00000 0.00000 0.00000 -0.19794 -0.45717
48 4PX 0.00000 0.00000 0.01940 0.05339 0.05700
49 4PY 0.00000 0.00000 0.03360 -0.03083 -0.00195
50 4PZ 0.02266 -0.03925 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 -0.38847 -0.04794 -0.12714
52 5PY 0.00000 0.00000 -0.67284 0.02768 -0.29171
53 5PZ -0.25772 0.44639 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.00000 0.00000 -0.00106 0.02176
55 6D+1 -0.00389 0.00751 0.00000 0.00000 0.00000
56 6D-1 0.00301 -0.00389 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.03392 -0.00676 -0.01425
58 6D-2 0.00000 0.00000 0.01958 0.01171 0.01316
59 4 H 1S 0.00000 0.00000 0.00000 -0.00685 -0.03854
60 2S 0.00000 0.00000 0.00000 -1.29583 1.91781
61 3S 0.00000 0.00000 0.00000 -0.19794 0.45717
62 4PX 0.00000 0.00000 0.01940 -0.05339 0.05700
63 4PY 0.00000 0.00000 -0.03360 -0.03083 0.00195
64 4PZ 0.02266 0.03925 0.00000 0.00000 0.00000
65 5PX 0.00000 0.00000 -0.38847 0.04794 -0.12714
66 5PY 0.00000 0.00000 0.67284 0.02768 0.29171
67 5PZ -0.25772 -0.44639 0.00000 0.00000 0.00000
68 6D 0 0.00000 0.00000 0.00000 -0.00106 -0.02176
69 6D+1 0.00389 0.00751 0.00000 0.00000 0.00000
70 6D-1 0.00301 0.00389 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 -0.03392 -0.00676 0.01425
72 6D-2 0.00000 0.00000 0.01958 -0.01171 0.01316
21 22 23 24 25
(E')--V (A2")--V (E")--V (E")--V (E')--V
Eigenvalues -- 1.08953 1.15543 1.26747 1.26747 1.44248
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.09939
6 5PY -0.12518 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.12816 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -3.99515
9 6PY -1.05280 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.66271 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -1.01126
12 7PY -1.96556 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.70669 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 -0.03500 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.03500 0.00000
17 8D+2 0.01773 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.08668
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 1.63295 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 1.63295 0.00000
22 9D+2 1.06701 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 3.79616
24 10F 0 0.00000 0.06066 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.17045
26 10F-1 0.05784 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.08738 0.00000
28 10F-2 0.00000 0.00000 -0.08738 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.04450 0.00000 0.00000 0.00000 0.00000
32 2S 2.21449 0.00000 0.00000 0.00000 0.00000
33 3S 0.52789 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.08837
35 4PY -0.05813 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.06679 0.00000 0.08001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -1.57433
38 5PY -0.04128 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.93103 0.00000 -1.41703 0.00000
40 6D 0 -0.02513 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.02054 0.00000 0.00000
42 6D-1 0.00000 -0.02185 0.00000 0.08319 0.00000
43 6D+2 -0.02138 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.04830
45 3 H 1S 0.02225 0.00000 0.00000 0.00000 -0.13109
46 2S -1.10725 0.00000 0.00000 0.00000 4.98417
47 3S -0.26395 0.00000 0.00000 0.00000 0.25310
48 4PX 0.00195 0.00000 0.00000 0.00000 -0.01286
49 4PY -0.05475 0.00000 0.00000 0.00000 0.05844
50 4PZ 0.00000 -0.06679 0.06929 -0.04001 0.00000
51 5PX 0.29171 0.00000 0.00000 0.00000 -2.32831
52 5PY 0.46398 0.00000 0.00000 0.00000 0.43531
53 5PZ 0.00000 0.93103 -1.22718 0.70851 0.00000
54 6D 0 0.01256 0.00000 0.00000 0.00000 -0.05511
55 6D+1 0.00000 -0.01892 0.06753 -0.02713 0.00000
56 6D-1 0.00000 0.01092 -0.02713 0.03621 0.00000
57 6D+2 0.00329 0.00000 0.00000 0.00000 0.08130
58 6D-2 0.01425 0.00000 0.00000 0.00000 -0.09252
59 4 H 1S 0.02225 0.00000 0.00000 0.00000 0.13109
60 2S -1.10725 0.00000 0.00000 0.00000 -4.98417
61 3S -0.26395 0.00000 0.00000 0.00000 -0.25310
62 4PX -0.00195 0.00000 0.00000 0.00000 -0.01286
63 4PY -0.05475 0.00000 0.00000 0.00000 -0.05844
64 4PZ 0.00000 -0.06679 -0.06929 -0.04001 0.00000
65 5PX -0.29171 0.00000 0.00000 0.00000 -2.32831
66 5PY 0.46398 0.00000 0.00000 0.00000 -0.43531
67 5PZ 0.00000 0.93103 1.22718 0.70851 0.00000
68 6D 0 0.01256 0.00000 0.00000 0.00000 0.05511
69 6D+1 0.00000 0.01892 0.06753 0.02713 0.00000
70 6D-1 0.00000 0.01092 0.02713 0.03621 0.00000
71 6D+2 0.00329 0.00000 0.00000 0.00000 -0.08130
72 6D-2 -0.01425 0.00000 0.00000 0.00000 -0.09252
26 27 28 29 30
(E')--V (E')--V (E')--V (A1')--V (A1')--V
Eigenvalues -- 1.44248 1.54465 1.54465 1.81206 2.36675
1 1 C 1S 0.00000 0.00000 0.00000 -0.08795 -0.06877
2 2S 0.00000 0.00000 0.00000 1.53828 1.48618
3 3S 0.00000 0.00000 0.00000 0.82574 0.89956
4 4S 0.00000 0.00000 0.00000 3.94618 4.40945
5 5PX 0.00000 0.23977 0.00000 0.00000 0.00000
6 5PY -0.09939 0.00000 0.23977 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 3.77664 0.00000 0.00000 0.00000
9 6PY -3.99515 0.00000 3.77664 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 2.07761 0.00000 0.00000 0.00000
12 7PY -1.01126 0.00000 2.07761 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.12036 -0.25838
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.08668 0.00000 -0.07029 0.00000 0.00000
18 8D-2 0.00000 -0.07029 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -0.87691 -0.75977
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 3.79616 0.00000 -0.40652 0.00000 0.00000
23 9D-2 0.00000 -0.40652 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 -0.08624 0.00000 0.00000 0.00000
26 10F-1 0.17045 0.00000 -0.08624 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.19416 -0.55106
31 2 H 1S -0.15137 0.00000 -0.11118 -0.24657 0.53765
32 2S 5.75522 0.00000 -3.35539 -1.26050 -2.51637
33 3S 0.29226 0.00000 -1.83376 -0.88511 -0.52541
34 4PX 0.00000 0.07253 0.00000 0.00000 0.00000
35 4PY -0.04660 0.00000 -0.07498 -0.15270 0.03995
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 -0.93207 0.00000 0.00000 0.00000
38 5PY -2.57963 0.00000 2.69940 1.20589 0.99061
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 -0.06363 0.00000 0.06632 -0.02517 0.03873
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 -0.13946 0.00000 0.12023 -0.04077 0.02631
44 6D-2 0.00000 0.03459 0.00000 0.00000 0.00000
45 3 H 1S 0.07569 -0.09629 0.05559 -0.24657 0.53765
46 2S -2.87761 -2.90585 1.67769 -1.26050 -2.51637
47 3S -0.14613 -1.58808 0.91688 -0.88511 -0.52541
48 4PX 0.05844 -0.03810 0.06387 -0.13224 0.03460
49 4PY 0.05463 0.06387 0.03565 0.07635 -0.01998
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.43531 1.79153 -1.57248 1.04433 0.85789
52 5PY -1.82565 -1.57248 -0.02420 -0.60295 -0.49530
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.03182 0.05743 -0.03316 -0.02517 0.03873
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00136 -0.03709 0.05600 0.02039 -0.01315
58 6D-2 0.08130 0.09882 -0.03709 -0.03531 0.02278
59 4 H 1S 0.07569 0.09629 0.05559 -0.24657 0.53765
60 2S -2.87761 2.90585 1.67769 -1.26050 -2.51637
61 3S -0.14613 1.58808 0.91688 -0.88511 -0.52541
62 4PX -0.05844 -0.03810 -0.06387 0.13224 -0.03460
63 4PY 0.05463 -0.06387 0.03565 0.07635 -0.01998
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX -0.43531 1.79153 1.57248 -1.04433 -0.85789
66 5PY -1.82565 1.57248 -0.02420 -0.60295 -0.49530
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.03182 -0.05743 -0.03316 -0.02517 0.03873
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00136 0.03709 0.05600 0.02039 -0.01315
72 6D-2 -0.08130 0.09882 0.03709 0.03531 -0.02278
31 32 33 34 35
(A2")--V (E')--V (E')--V (E')--V (E')--V
Eigenvalues -- 2.38797 2.53777 2.53777 2.84229 2.84229
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.12892 0.00000 -1.10689 0.00000
6 5PY 0.00000 0.00000 0.12892 0.00000 -1.10689
7 5PZ -1.27862 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -2.03055 0.00000 5.32675 0.00000
9 6PY 0.00000 0.00000 -2.03055 0.00000 5.32675
10 6PZ 1.63038 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.92326 0.00000 0.80978 0.00000
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13 7PZ -0.44858 0.00000 0.00000 0.00000 0.00000
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31 2 H 1S 0.00000 0.00000 -0.91843 0.00000 0.42497
32 2S 0.00000 0.00000 2.75619 0.00000 -5.11099
33 3S 0.00000 0.00000 0.05763 0.00000 -0.12488
34 4PX 0.00000 -0.00050 0.00000 0.09115 0.00000
35 4PY 0.00000 0.00000 -0.12012 0.00000 0.18542
36 4PZ 0.00892 0.00000 0.00000 0.00000 0.00000
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39 5PZ -0.19596 0.00000 0.00000 0.00000 0.00000
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41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.03545 0.00000 0.00000 0.00000 0.00000
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44 6D-2 0.00000 -0.02558 0.00000 -0.04617 0.00000
45 3 H 1S 0.00000 -0.79538 0.45921 0.36803 -0.21248
46 2S 0.00000 2.38693 -1.37809 -4.42624 2.55549
47 3S 0.00000 0.04991 -0.02882 -0.10815 0.06244
48 4PX 0.00000 -0.09022 0.05179 0.16186 -0.04082
49 4PY 0.00000 0.05179 -0.03041 -0.04082 0.11472
50 4PZ 0.00892 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 -0.59118 0.71661 1.64554 -0.99997
52 5PY 0.00000 0.71661 0.23628 -0.99997 0.49087
53 5PZ -0.19596 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.04425 -0.02555 0.25271 -0.14590
55 6D+1 0.03070 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.01772 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.05830 -0.05924 -0.07335 -0.00382
58 6D-2 0.00000 -0.12656 0.05830 0.08087 -0.07335
59 4 H 1S 0.00000 0.79538 0.45921 -0.36803 -0.21248
60 2S 0.00000 -2.38693 -1.37809 4.42624 2.55549
61 3S 0.00000 -0.04991 -0.02882 0.10815 0.06244
62 4PX 0.00000 -0.09022 -0.05179 0.16186 0.04082
63 4PY 0.00000 -0.05179 -0.03041 0.04082 0.11472
64 4PZ 0.00892 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00000 -0.59118 -0.71661 1.64554 0.99997
66 5PY 0.00000 -0.71661 0.23628 0.99997 0.49087
67 5PZ -0.19596 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00000 -0.04425 -0.02555 -0.25271 -0.14590
69 6D+1 -0.03070 0.00000 0.00000 0.00000 0.00000
70 6D-1 -0.01772 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 -0.05830 -0.05924 0.07335 -0.00382
72 6D-2 0.00000 -0.12656 -0.05830 0.08087 0.07335
36 37 38 39 40
(E")--V (E")--V (A2')--V (A2")--V (E')--V
Eigenvalues -- 2.90806 2.90806 3.16204 3.19325 3.22012
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.19429
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.20579 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.78216
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 -0.47705 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.46067
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.30290 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.58464 0.00000 0.00000 0.00000
16 8D-1 0.58464 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.89053
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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21 9D-1 -0.17025 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.43011
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26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.46447 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 -0.46447 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.92309 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 -0.30018 0.00000 -0.23832
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.28816 0.00000 0.00000 -0.19531 0.00000
37 5PX 0.00000 0.00000 0.51623 0.00000 -0.41800
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ -0.29666 0.00000 0.00000 0.48877 0.00000
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42 6D-1 -0.22601 0.00000 0.00000 0.02882 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 -0.01479 0.00000 0.23969
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.17330
46 2S 0.00000 0.00000 0.00000 0.00000 0.10021
47 3S 0.00000 0.00000 0.00000 0.00000 0.04348
48 4PX 0.00000 0.00000 0.15009 0.00000 -0.33457
49 4PY 0.00000 0.00000 0.25996 0.00000 0.05557
50 4PZ -0.14408 0.24955 0.00000 -0.19531 0.00000
51 5PX 0.00000 0.00000 -0.25811 0.00000 0.41863
52 5PY 0.00000 0.00000 -0.44707 0.00000 -0.48303
53 5PZ 0.14833 -0.25691 0.00000 0.48877 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01745
55 6D+1 0.02648 -0.21072 0.00000 0.02495 0.00000
56 6D-1 -0.18013 0.02648 0.00000 -0.01441 0.00000
57 6D+2 0.00000 0.00000 0.01281 0.00000 0.09634
58 6D-2 0.00000 0.00000 0.00739 0.00000 0.07283
59 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.17330
60 2S 0.00000 0.00000 0.00000 0.00000 -0.10021
61 3S 0.00000 0.00000 0.00000 0.00000 -0.04348
62 4PX 0.00000 0.00000 0.15009 0.00000 -0.33457
63 4PY 0.00000 0.00000 -0.25996 0.00000 -0.05557
64 4PZ -0.14408 -0.24955 0.00000 -0.19531 0.00000
65 5PX 0.00000 0.00000 -0.25811 0.00000 0.41863
66 5PY 0.00000 0.00000 0.44707 0.00000 0.48303
67 5PZ 0.14833 0.25691 0.00000 0.48877 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.01745
69 6D+1 -0.02648 -0.21072 0.00000 -0.02495 0.00000
70 6D-1 -0.18013 -0.02648 0.00000 -0.01441 0.00000
71 6D+2 0.00000 0.00000 -0.01281 0.00000 -0.09634
72 6D-2 0.00000 0.00000 0.00739 0.00000 0.07283
41 42 43 44 45
(E')--V (A1')--V (E")--V (E")--V (A1")--V
Eigenvalues -- 3.23173 3.23173 3.27681 3.27681 3.49468
1 1 C 1S 0.00000 -0.02499 0.00000 0.00000 0.00000
2 2S 0.00000 0.28968 0.00000 0.00000 0.00000
3 3S 0.00000 -0.03669 0.00000 0.00000 0.00000
4 4S 0.00000 1.17552 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.19429 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.78216 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY -0.46067 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.97171 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 -0.76486 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.76486 0.00000
17 8D+2 -0.89053 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -1.02516 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00000 0.00000 1.25876 0.00000
22 9D+2 1.43011 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10F-1 0.34962 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 -0.74243 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.49642 0.00000 0.00000 0.00000
31 2 H 1S 0.20011 -0.07481 0.00000 0.00000 0.00000
32 2S 0.11572 -0.65086 0.00000 0.00000 0.00000
33 3S 0.05021 -0.08290 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.36665 0.32215 0.00000 0.00000 0.00000
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38 5PY 0.69751 -0.09053 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.72260 0.00000
40 6D 0 -0.02015 0.06834 0.00000 0.00000 0.00000
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46 2S -0.05786 -0.65086 0.00000 0.00000 0.00000
47 3S -0.02510 -0.08290 0.00000 0.00000 0.00000
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50 4PZ 0.00000 0.00000 -0.07744 0.04471 0.00000
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52 5PY -0.13912 0.04527 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 -0.62579 0.36130 0.00000
54 6D 0 0.01008 0.06834 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.08986 -0.23782 -0.29015
56 6D-1 0.00000 0.00000 -0.23782 -0.18476 -0.50256
57 6D+2 0.18407 0.00736 0.00000 0.00000 0.00000
58 6D-2 0.09634 -0.01274 0.00000 0.00000 0.00000
59 4 H 1S -0.10006 -0.07481 0.00000 0.00000 0.00000
60 2S -0.05786 -0.65086 0.00000 0.00000 0.00000
61 3S -0.02510 -0.08290 0.00000 0.00000 0.00000
62 4PX -0.05557 -0.27899 0.00000 0.00000 0.00000
63 4PY -0.27040 -0.16107 0.00000 0.00000 0.00000
64 4PZ 0.00000 0.00000 0.07744 0.04471 0.00000
65 5PX 0.48303 0.07841 0.00000 0.00000 0.00000
66 5PY -0.13912 0.04527 0.00000 0.00000 0.00000
67 5PZ 0.00000 0.00000 0.62579 0.36130 0.00000
68 6D 0 0.01008 0.06834 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.08986 0.23782 -0.29015
70 6D-1 0.00000 0.00000 0.23782 -0.18476 0.50256
71 6D+2 0.18407 0.00736 0.00000 0.00000 0.00000
72 6D-2 -0.09634 0.01274 0.00000 0.00000 0.00000
46 47 48 49 50
(A1')--V (E')--V (E')--V (E")--V (E")--V
Eigenvalues -- 3.53594 3.68203 3.68203 3.91098 3.91098
1 1 C 1S -0.08195 0.00000 0.00000 0.00000 0.00000
2 2S 0.10906 0.00000 0.00000 0.00000 0.00000
3 3S 0.35741 0.00000 0.00000 0.00000 0.00000
4 4S 1.09131 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.75245 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.75245 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 5.33572 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 5.33572 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 1.34591 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 1.34591 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.16044 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.20557
16 8D-1 0.00000 0.00000 0.00000 0.20557 0.00000
17 8D+2 0.00000 0.00000 -0.12142 0.00000 0.00000
18 8D-2 0.00000 -0.12142 0.00000 0.00000 0.00000
19 9D 0 -0.44116 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.31916
21 9D-1 0.00000 0.00000 0.00000 -0.31916 0.00000
22 9D+2 0.00000 0.00000 -2.46002 0.00000 0.00000
23 9D-2 0.00000 -2.46002 0.00000 0.00000 0.00000
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25 10F+1 0.00000 -0.52831 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.52831 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.49016 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.49016
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.40180 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.43646 0.00000 -0.57543 0.00000 0.00000
32 2S -0.04531 0.00000 -4.77091 0.00000 0.00000
33 3S -0.29294 0.00000 -0.93878 0.00000 0.00000
34 4PX 0.00000 0.13886 0.00000 0.00000 0.00000
35 4PY -0.16203 0.00000 -0.24124 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 -0.67577 0.00000
37 5PX 0.00000 0.13777 0.00000 0.00000 0.00000
38 5PY 0.25613 0.00000 2.67989 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.70079 0.00000
40 6D 0 0.46711 0.00000 -0.08925 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.56921
42 6D-1 0.00000 0.00000 0.00000 -0.30752 0.00000
43 6D+2 -0.01532 0.00000 0.64436 0.00000 0.00000
44 6D-2 0.00000 0.08047 0.00000 0.00000 0.00000
45 3 H 1S -0.43646 -0.49834 0.28772 0.00000 0.00000
46 2S -0.04531 -4.13173 2.38545 0.00000 0.00000
47 3S -0.29294 -0.81301 0.46939 0.00000 0.00000
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49 4PY 0.08102 0.16459 0.04383 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.33788 -0.58523
51 5PX 0.22181 2.04436 -1.10077 0.00000 0.00000
52 5PY -0.12806 -1.10077 0.77330 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 -0.35039 0.60690
54 6D 0 0.46711 -0.07730 0.04463 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 -0.11331 -0.37294
56 6D-1 0.00000 0.00000 0.00000 -0.50379 -0.11331
57 6D+2 0.00766 -0.24418 0.22144 0.00000 0.00000
58 6D-2 -0.01327 0.50339 -0.24418 0.00000 0.00000
59 4 H 1S -0.43646 0.49834 0.28772 0.00000 0.00000
60 2S -0.04531 4.13173 2.38545 0.00000 0.00000
61 3S -0.29294 0.81301 0.46939 0.00000 0.00000
62 4PX 0.14033 -0.14622 -0.16459 0.00000 0.00000
63 4PY 0.08102 -0.16459 0.04383 0.00000 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.33788 0.58523
65 5PX -0.22181 2.04436 1.10077 0.00000 0.00000
66 5PY -0.12806 1.10077 0.77330 0.00000 0.00000
67 5PZ 0.00000 0.00000 0.00000 -0.35039 -0.60690
68 6D 0 0.46711 0.07730 0.04463 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.11331 -0.37294
70 6D-1 0.00000 0.00000 0.00000 -0.50379 0.11331
71 6D+2 0.00766 0.24418 0.22144 0.00000 0.00000
72 6D-2 0.01327 0.50339 0.24418 0.00000 0.00000
51 52 53 54 55
(E')--V (E')--V (A2')--V (A1')--V (A2")--V
Eigenvalues -- 3.95237 3.95237 4.16302 4.21013 4.21718
1 1 C 1S 0.00000 0.00000 0.00000 0.02885 0.00000
2 2S 0.00000 0.00000 0.00000 0.73996 0.00000
3 3S 0.00000 0.00000 0.00000 0.49972 0.00000
4 4S 0.00000 0.00000 0.00000 0.48625 0.00000
5 5PX 0.00000 0.07613 0.00000 0.00000 0.00000
6 5PY 0.07613 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.05656
8 6PX 0.00000 -0.02168 0.00000 0.00000 0.00000
9 6PY -0.02168 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.46465
11 7PX 0.00000 0.38091 0.00000 0.00000 0.00000
12 7PY 0.38091 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.31163
14 8D 0 0.00000 0.00000 0.00000 0.07095 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8D+2 -0.34435 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 -0.34435 0.00000 0.00000 0.00000
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22 9D+2 0.68340 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.68340 0.00000 0.00000 0.00000
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25 10F+1 0.00000 -0.54120 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.49935 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 -0.53619 0.00000
31 2 H 1S -0.18145 0.00000 0.00000 -0.20496 0.00000
32 2S 0.35512 0.00000 0.00000 -0.16032 0.00000
33 3S -0.49590 0.00000 0.00000 -0.19790 0.00000
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45 3 H 1S 0.09073 -0.15714 0.00000 -0.20496 0.00000
46 2S -0.17756 0.30754 0.00000 -0.16032 0.00000
47 3S 0.24795 -0.42946 0.00000 -0.19790 0.00000
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49 4PY 0.15203 0.26039 -0.31858 0.14014 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.68919
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52 5PY -0.31122 -0.35908 0.49985 -0.25135 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.62397
54 6D 0 -0.34098 0.59060 0.00000 -0.19042 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.28156
56 6D-1 0.00000 0.00000 0.00000 0.00000 -0.16256
57 6D+2 -0.11983 0.04707 -0.60467 -0.27790 0.00000
58 6D-2 0.04707 -0.17418 -0.34911 0.48133 0.00000
59 4 H 1S 0.09073 0.15714 0.00000 -0.20496 0.00000
60 2S -0.17756 -0.30754 0.00000 -0.16032 0.00000
61 3S 0.24795 0.42946 0.00000 -0.19790 0.00000
62 4PX -0.26039 -0.14864 -0.18393 0.24273 0.00000
63 4PY 0.15203 -0.26039 0.31858 0.14014 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.68919
65 5PX 0.35908 0.10341 0.28859 -0.43535 0.00000
66 5PY -0.31122 0.35908 -0.49985 -0.25135 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00000 -0.62397
68 6D 0 -0.34098 -0.59060 0.00000 -0.19042 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 -0.28156
70 6D-1 0.00000 0.00000 0.00000 0.00000 -0.16256
71 6D+2 -0.11983 -0.04707 0.60467 -0.27790 0.00000
72 6D-2 -0.04707 -0.17418 -0.34911 -0.48133 0.00000
56 57 58 59 60
(E')--V (E')--V (E")--V (E")--V (A2")--V
Eigenvalues -- 4.27355 4.27355 4.40085 4.40085 4.99246
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX -0.15165 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.15165 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.16089
8 6PX 1.30029 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -1.30029 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.58214
11 7PX -0.51349 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.51349 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02807
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.26353 0.00000
16 8D-1 0.00000 0.00000 -0.26353 0.00000 0.00000
17 8D+2 0.00000 -0.04588 0.00000 0.00000 0.00000
18 8D-2 0.04588 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 -0.50904 0.00000
21 9D-1 0.00000 0.00000 -0.50904 0.00000 0.00000
22 9D+2 0.00000 1.26719 0.00000 0.00000 0.00000
23 9D-2 -1.26719 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 -1.10523
25 10F+1 -0.32412 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.32412 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.38854 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.38854 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.24849 0.00000 0.00000 0.00000
32 2S 0.00000 1.35107 0.00000 0.00000 0.00000
33 3S 0.00000 -0.32441 0.00000 0.00000 0.00000
34 4PX -1.01280 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.01343 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.61699 0.00000 -0.33889
37 5PX 1.19051 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 -0.74786 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.69966 0.00000 -0.48577
40 6D 0 0.00000 -0.25386 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.58963 0.00000
42 6D-1 0.00000 0.00000 -0.51169 0.00000 0.83588
43 6D+2 0.00000 -0.12510 0.00000 0.00000 0.00000
44 6D-2 -0.28418 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.21519 -0.12424 0.00000 0.00000 0.00000
46 2S -1.17006 -0.67553 0.00000 0.00000 0.00000
47 3S 0.28095 0.16221 0.00000 0.00000 0.00000
48 4PX -0.24313 0.44437 0.00000 0.00000 0.00000
49 4PY -0.44437 0.75625 0.00000 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.30849 -0.53433 -0.33889
51 5PX 0.85852 -0.19168 0.00000 0.00000 0.00000
52 5PY 0.19168 -1.07985 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 -0.34983 0.60592 -0.48577
54 6D 0 0.21985 0.12693 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.47689 -0.23636 0.72389
56 6D-1 0.00000 0.00000 0.31430 0.47689 -0.41794
57 6D+2 -0.17722 0.18186 0.00000 0.00000 0.00000
58 6D-2 0.02278 0.17722 0.00000 0.00000 0.00000
59 4 H 1S 0.21519 -0.12424 0.00000 0.00000 0.00000
60 2S 1.17006 -0.67553 0.00000 0.00000 0.00000
61 3S -0.28095 0.16221 0.00000 0.00000 0.00000
62 4PX -0.24313 -0.44437 0.00000 0.00000 0.00000
63 4PY 0.44437 0.75625 0.00000 0.00000 0.00000
64 4PZ 0.00000 0.00000 0.30849 0.53433 -0.33889
65 5PX 0.85852 0.19168 0.00000 0.00000 0.00000
66 5PY -0.19168 -1.07985 0.00000 0.00000 0.00000
67 5PZ 0.00000 0.00000 -0.34983 -0.60592 -0.48577
68 6D 0 -0.21985 0.12693 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 -0.47689 -0.23636 -0.72389
70 6D-1 0.00000 0.00000 0.31430 -0.47689 -0.41794
71 6D+2 0.17722 0.18186 0.00000 0.00000 0.00000
72 6D-2 0.02278 -0.17722 0.00000 0.00000 0.00000
61 62 63 64 65
(E')--V (E')--V (A1')--V (E')--V (E')--V
Eigenvalues -- 5.17192 5.17192 5.20073 5.21417 5.21417
1 1 C 1S 0.00000 0.00000 -0.42089 0.00000 0.00000
2 2S 0.00000 0.00000 0.33800 0.00000 0.00000
3 3S 0.00000 0.00000 1.40407 0.00000 0.00000
4 4S 0.00000 0.00000 -0.50712 0.00000 0.00000
5 5PX -0.82450 0.00000 0.00000 0.38914 0.00000
6 5PY 0.00000 -0.82450 0.00000 0.00000 0.38914
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 1.88940 0.00000 0.00000 3.00047 0.00000
9 6PY 0.00000 1.88940 0.00000 0.00000 3.00047
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.07506 0.00000 0.00000 0.64788 0.00000
12 7PY 0.00000 0.07506 0.00000 0.00000 0.64788
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.83221 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.25560 0.00000 0.00000 0.09737
18 8D-2 0.25560 0.00000 0.00000 0.09737 0.00000
19 9D 0 0.00000 0.00000 0.31061 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.38025 0.00000 0.00000 0.79258
23 9D-2 -0.38025 0.00000 0.00000 0.79258 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 -0.80074 0.00000 0.00000 -0.22738 0.00000
26 10F-1 0.00000 -0.80074 0.00000 0.00000 -0.22738
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.26384 0.00000 0.00000
31 2 H 1S 0.00000 -0.69653 -0.12390 0.00000 0.42778
32 2S 0.00000 -0.53889 -0.22651 0.00000 -2.31285
33 3S 0.00000 0.18916 0.14855 0.00000 -0.44191
34 4PX -0.08638 0.00000 0.00000 -0.06271 0.00000
35 4PY 0.00000 0.62942 0.61368 0.00000 -0.01483
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX -0.39500 0.00000 0.00000 -1.10580 0.00000
38 5PY 0.00000 -0.38934 0.05665 0.00000 1.68565
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 -0.11384 0.24031 0.00000 0.59127
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 -0.62267 0.54534 0.00000 0.57668
44 6D-2 0.61772 0.00000 0.00000 0.97475 0.00000
45 3 H 1S -0.60322 0.34827 -0.12390 0.37047 -0.21389
46 2S -0.46670 0.26945 -0.22651 -2.00298 1.15642
47 3S 0.16382 -0.09458 0.14855 -0.38270 0.22095
48 4PX 0.45047 -0.30995 0.53146 -0.02680 -0.02074
49 4PY -0.30995 0.09257 -0.30684 -0.02074 -0.05074
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX -0.39076 -0.00245 0.04906 0.98779 -1.20873
52 5PY -0.00245 -0.39358 -0.02832 -1.20873 -0.40794
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 -0.09859 0.05692 0.24031 0.51205 -0.29563
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.53711 0.30763 -0.27267 0.17237 0.87523
58 6D-2 -0.31257 0.53711 0.47228 0.67620 0.17237
59 4 H 1S 0.60322 0.34827 -0.12390 -0.37047 -0.21389
60 2S 0.46670 0.26945 -0.22651 2.00298 1.15642
61 3S -0.16382 -0.09458 0.14855 0.38270 0.22095
62 4PX 0.45047 0.30995 -0.53146 -0.02680 0.02074
63 4PY 0.30995 0.09257 -0.30684 0.02074 -0.05074
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX -0.39076 0.00245 -0.04906 0.98779 1.20873
66 5PY 0.00245 -0.39358 -0.02832 1.20873 -0.40794
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.09859 0.05692 0.24031 -0.51205 -0.29563
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 -0.53711 0.30763 -0.27267 -0.17237 0.87523
72 6D-2 -0.31257 -0.53711 -0.47228 0.67620 -0.17237
66 67 68 69 70
(E")--V (E")--V (A1')--V (E')--V (E')--V
Eigenvalues -- 5.29222 5.29222 5.90329 6.02079 6.02079
1 1 C 1S 0.00000 0.00000 0.15993 0.00000 0.00000
2 2S 0.00000 0.00000 1.44373 0.00000 0.00000
3 3S 0.00000 0.00000 0.87687 0.00000 0.00000
4 4S 0.00000 0.00000 2.33465 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.10112 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.10112
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.54570 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 5.54570
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.82355 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.82355
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.30064 0.00000 0.00000
15 8D+1 -0.82807 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.82807 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 -1.50830
18 8D-2 0.00000 0.00000 0.00000 -1.50830 0.00000
19 9D 0 0.00000 0.00000 -0.21263 0.00000 0.00000
20 9D+1 -0.58372 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.58372 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 -1.77263
23 9D-2 0.00000 0.00000 0.00000 -1.77263 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.57401 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.57401
27 10F+2 0.00000 1.08309 0.00000 0.00000 0.00000
28 10F-2 1.08309 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 1.36353 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 1.00568 0.00000 -0.36341
32 2S 0.00000 0.00000 -1.62671 0.00000 -5.37331
33 3S 0.00000 0.00000 -0.40170 0.00000 -0.14825
34 4PX 0.00000 0.00000 0.00000 0.06777 0.00000
35 4PY 0.00000 0.00000 -0.62942 0.00000 1.17914
36 4PZ 0.00000 0.54136 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.07327 0.00000
38 5PY 0.00000 0.00000 1.19640 0.00000 2.42635
39 5PZ 0.00000 0.56486 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.40947 0.00000 0.48998
41 6D+1 -0.22588 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -1.05357 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.19480 0.00000 0.88327
44 6D-2 0.00000 0.00000 0.00000 -0.18879 0.00000
45 3 H 1S 0.00000 0.00000 1.00568 -0.31473 0.18171
46 2S 0.00000 0.00000 -1.62671 -4.65342 2.68665
47 3S 0.00000 0.00000 -0.40170 -0.12839 0.07413
48 4PX 0.00000 0.00000 -0.54510 0.90130 -0.48124
49 4PY 0.00000 0.00000 0.31471 -0.48124 0.34561
50 4PZ 0.46884 -0.27068 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 1.03611 1.83808 -1.01891
52 5PY 0.00000 0.00000 -0.59820 -1.01891 0.66154
53 5PZ 0.48918 -0.28243 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.00000 0.40947 0.42433 -0.24499
55 6D+1 -0.84665 0.35840 0.00000 0.00000 0.00000
56 6D-1 0.35840 -0.43280 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 -0.09740 -0.46421 0.07923
58 6D-2 0.00000 0.00000 0.16871 0.61526 -0.46421
59 4 H 1S 0.00000 0.00000 1.00568 0.31473 0.18171
60 2S 0.00000 0.00000 -1.62671 4.65342 2.68665
61 3S 0.00000 0.00000 -0.40170 0.12839 0.07413
62 4PX 0.00000 0.00000 0.54510 0.90130 0.48124
63 4PY 0.00000 0.00000 0.31471 0.48124 0.34561
64 4PZ -0.46884 -0.27068 0.00000 0.00000 0.00000
65 5PX 0.00000 0.00000 -1.03611 1.83808 1.01891
66 5PY 0.00000 0.00000 -0.59820 1.01891 0.66154
67 5PZ -0.48918 -0.28243 0.00000 0.00000 0.00000
68 6D 0 0.00000 0.00000 0.40947 -0.42433 -0.24499
69 6D+1 -0.84665 -0.35840 0.00000 0.00000 0.00000
70 6D-1 -0.35840 -0.43280 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 -0.09740 0.46421 0.07923
72 6D-2 0.00000 0.00000 -0.16871 0.61526 0.46421
71 72
(A2')--V (A1')--V
Eigenvalues -- 6.54765 13.25132
1 1 C 1S 0.00000 2.33606
2 2S 0.00000 11.86477
3 3S 0.00000 -2.42997
4 4S 0.00000 5.66728
5 5PX 0.00000 0.00000
6 5PY 0.00000 0.00000
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000
9 6PY 0.00000 0.00000
10 6PZ 0.00000 0.00000
11 7PX 0.00000 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000
14 8D 0 0.00000 -0.87520
15 8D+1 0.00000 0.00000
16 8D-1 0.00000 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000
19 9D 0 0.00000 -2.22519
20 9D+1 0.00000 0.00000
21 9D-1 0.00000 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000
24 10F 0 0.00000 0.00000
25 10F+1 0.00000 0.00000
26 10F-1 0.00000 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000
29 10F+3 2.31212 0.00000
30 10F-3 0.00000 -1.12190
31 2 H 1S 0.00000 -0.09720
32 2S 0.00000 -5.54768
33 3S 0.00000 -0.73713
34 4PX 0.84289 0.00000
35 4PY 0.00000 0.58049
36 4PZ 0.00000 0.00000
37 5PX 0.37391 0.00000
38 5PY 0.00000 2.82728
39 5PZ 0.00000 0.00000
40 6D 0 0.00000 0.37265
41 6D+1 0.00000 0.00000
42 6D-1 0.00000 0.00000
43 6D+2 0.00000 0.60307
44 6D-2 -0.92783 0.00000
45 3 H 1S 0.00000 -0.09720
46 2S 0.00000 -5.54768
47 3S 0.00000 -0.73713
48 4PX -0.42145 0.50272
49 4PY -0.72997 -0.29024
50 4PZ 0.00000 0.00000
51 5PX -0.18696 2.44850
52 5PY -0.32382 -1.41364
53 5PZ 0.00000 0.00000
54 6D 0 0.00000 0.37265
55 6D+1 0.00000 0.00000
56 6D-1 0.00000 0.00000
57 6D+2 0.80352 -0.30154
58 6D-2 0.46391 0.52228
59 4 H 1S 0.00000 -0.09720
60 2S 0.00000 -5.54768
61 3S 0.00000 -0.73713
62 4PX -0.42145 -0.50272
63 4PY 0.72997 -0.29024
64 4PZ 0.00000 0.00000
65 5PX -0.18696 -2.44850
66 5PY 0.32382 -1.41364
67 5PZ 0.00000 0.00000
68 6D 0 0.00000 0.37265
69 6D+1 0.00000 0.00000
70 6D-1 0.00000 0.00000
71 6D+2 -0.80352 -0.30154
72 6D-2 0.46391 -0.52228
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99057
2 2S -0.08796 0.19731
3 3S 0.02315 0.04201 0.01079
4 4S -0.03571 0.09793 0.02120 0.04867
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05732
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06844
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03086
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00174 -0.00565 -0.00124 -0.00281 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00403
19 9D 0 0.00307 -0.00787 -0.00169 -0.00391 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00418
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00054
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00065 -0.00330 -0.00074 -0.00164 0.00000
31 2 H 1S -0.01664 0.04102 0.00880 0.02037 0.00000
32 2S -0.01847 0.04519 0.00970 0.02244 0.00000
33 3S -0.00338 0.00667 0.00140 0.00331 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00111
35 4PY 0.00197 -0.00403 -0.00085 -0.00200 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00225
38 5PY 0.00056 -0.00120 -0.00026 -0.00060 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00015 -0.00020 -0.00004 -0.00010 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00042 -0.00043 -0.00008 -0.00021 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00050
45 3 H 1S -0.01664 0.04102 0.00880 0.02037 0.03480
46 2S -0.01847 0.04519 0.00970 0.02244 0.05474
47 3S -0.00338 0.00667 0.00140 0.00331 0.02098
48 4PX 0.00171 -0.00349 -0.00074 -0.00173 -0.00233
49 4PY -0.00099 0.00202 0.00043 0.00100 0.00199
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00048 -0.00104 -0.00022 -0.00052 -0.00263
52 5PY -0.00028 0.00060 0.00013 0.00030 0.00282
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00015 -0.00020 -0.00004 -0.00010 -0.00043
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 -0.00021 0.00022 0.00004 0.00011 0.00018
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46 2S 0.00000 0.00215 0.00207 0.00000 0.00023
47 3S 0.00000 0.00082 0.00086 0.00000 0.00010
48 4PX 0.00000 -0.00009 -0.00013 0.00000 -0.00001
49 4PY 0.00000 0.00008 -0.00001 0.00000 0.00000
50 4PZ 0.00008 0.00000 0.00000 0.00017 0.00000
51 5PX 0.00000 -0.00010 -0.00020 0.00000 -0.00002
52 5PY 0.00000 0.00011 -0.00005 0.00000 -0.00001
53 5PZ 0.00017 0.00000 0.00000 0.00037 0.00000
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55 6D+1 -0.00003 0.00000 0.00000 -0.00006 0.00000
56 6D-1 0.00002 0.00000 0.00000 0.00004 0.00000
57 6D+2 0.00000 0.00001 0.00004 0.00000 0.00001
58 6D-2 0.00000 -0.00003 -0.00001 0.00000 0.00000
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60 2S 0.00000 -0.00215 0.00207 0.00000 0.00023
61 3S 0.00000 -0.00082 0.00086 0.00000 0.00010
62 4PX 0.00000 -0.00009 0.00013 0.00000 0.00001
63 4PY 0.00000 -0.00008 -0.00001 0.00000 0.00000
64 4PZ 0.00008 0.00000 0.00000 0.00017 0.00000
65 5PX 0.00000 -0.00010 0.00020 0.00000 0.00002
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63 4PY 0.00000 0.00000 0.00000 0.00002 -0.00077
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65 5PX 0.00000 0.00000 0.00004 0.00002 -0.00039
66 5PY 0.00000 0.00000 -0.00001 0.00002 -0.00181
67 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000
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69 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
70 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00001 0.00000 0.00015
72 6D-2 0.00000 0.00000 0.00000 0.00001 -0.00035
46 47 48 49 50
46 2S 0.08005
47 3S 0.02824 0.01047
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49 4PY 0.00238 0.00080 -0.00012 0.00009
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00008
51 5PX -0.00430 -0.00159 0.00022 -0.00010 0.00000
52 5PY 0.00248 0.00092 -0.00010 0.00010 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00017
54 6D 0 -0.00060 -0.00022 0.00003 -0.00002 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
57 6D+2 0.00055 0.00020 -0.00003 0.00001 0.00000
58 6D-2 -0.00095 -0.00034 0.00005 -0.00003 0.00000
59 4 H 1S -0.01276 -0.00711 -0.00001 -0.00077 0.00000
60 2S -0.02450 -0.01183 0.00033 -0.00141 0.00000
61 3S -0.01183 -0.00489 0.00032 -0.00065 0.00000
62 4PX -0.00033 -0.00032 -0.00004 -0.00004 0.00000
63 4PY -0.00141 -0.00065 0.00004 -0.00005 0.00000
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65 5PX -0.00072 -0.00033 -0.00001 -0.00008 0.00000
66 5PY -0.00290 -0.00114 0.00013 -0.00009 0.00000
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70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
71 6D+2 0.00021 0.00007 -0.00002 0.00000 0.00000
72 6D-2 -0.00059 -0.00024 0.00002 -0.00002 0.00000
51 52 53 54 55
51 5PX 0.00026
52 5PY -0.00010 0.00015
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54 6D 0 0.00003 -0.00002 0.00000 0.00000
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57 6D+2 -0.00004 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00005 -0.00004 0.00000 0.00001 0.00000
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60 2S 0.00072 -0.00290 0.00000 0.00023 0.00000
61 3S 0.00033 -0.00114 0.00000 0.00010 0.00000
62 4PX -0.00001 -0.00013 0.00000 0.00001 0.00000
63 4PY 0.00008 -0.00009 0.00000 0.00001 0.00000
64 4PZ 0.00000 0.00000 0.00017 0.00000 -0.00003
65 5PX -0.00002 -0.00016 0.00000 0.00001 0.00000
66 5PY 0.00016 -0.00013 0.00000 0.00002 0.00000
67 5PZ 0.00000 0.00000 0.00037 0.00000 -0.00006
68 6D 0 -0.00001 0.00002 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00006 0.00000 -0.00001
70 6D-1 0.00000 0.00000 0.00004 0.00000 -0.00001
71 6D+2 -0.00002 -0.00001 0.00000 0.00000 0.00000
72 6D-2 0.00003 -0.00004 0.00000 0.00000 0.00000
56 57 58 59 60
56 6D-1 0.00000
57 6D+2 0.00000 0.00001
58 6D-2 0.00000 0.00000 0.00001
59 4 H 1S 0.00000 0.00015 0.00035 0.03670
60 2S 0.00000 0.00021 0.00059 0.05371 0.08005
61 3S 0.00000 0.00007 0.00024 0.01837 0.02824
62 4PX 0.00000 0.00002 0.00002 0.00284 0.00412
63 4PY 0.00000 0.00000 0.00002 0.00164 0.00238
64 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00000 0.00002 0.00003 0.00280 0.00430
66 5PY 0.00000 -0.00001 0.00004 0.00162 0.00248
67 5PZ 0.00004 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00000 0.00000 0.00000 -0.00039 -0.00060
69 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00001 0.00000 0.00036 0.00055
72 6D-2 0.00000 0.00000 0.00001 0.00063 0.00095
61 62 63 64 65
61 3S 0.01047
62 4PX 0.00139 0.00023
63 4PY 0.00080 0.00012 0.00009
64 4PZ 0.00000 0.00000 0.00000 0.00008
65 5PX 0.00159 0.00022 0.00010 0.00000 0.00026
66 5PY 0.00092 0.00010 0.00010 0.00000 0.00010
67 5PZ 0.00000 0.00000 0.00000 0.00017 0.00000
68 6D 0 -0.00022 -0.00003 -0.00002 0.00000 -0.00003
69 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000
71 6D+2 0.00020 0.00003 0.00001 0.00000 0.00004
72 6D-2 0.00034 0.00005 0.00003 0.00000 0.00005
66 67 68 69 70
66 5PY 0.00015
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68 6D 0 -0.00002 0.00000 0.00000
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70 6D-1 0.00000 0.00004 0.00000 0.00001 0.00000
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72 6D-2 0.00004 0.00000 -0.00001 0.00000 0.00000
71 72
71 6D+2 0.00001
72 6D-2 0.00000 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99057
2 2S -0.08796 0.19731
3 3S 0.02315 0.04201 0.01079
4 4S -0.03571 0.09793 0.02120 0.04867
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05732
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06844
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 0.00307 -0.00787 -0.00169 -0.00391 0.00000
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30 10F-3 0.00065 -0.00330 -0.00074 -0.00164 0.00000
31 2 H 1S -0.01664 0.04102 0.00880 0.02037 0.00000
32 2S -0.01847 0.04519 0.00970 0.02244 0.00000
33 3S -0.00338 0.00667 0.00140 0.00331 0.00000
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46 2S -0.01847 0.04519 0.00970 0.02244 0.05474
47 3S -0.00338 0.00667 0.00140 0.00331 0.02098
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51 5PX 0.00048 -0.00104 -0.00022 -0.00052 -0.00263
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57 6D+2 -0.00021 0.00022 0.00004 0.00011 0.00018
58 6D-2 0.00036 -0.00037 -0.00007 -0.00018 -0.00080
59 4 H 1S -0.01664 0.04102 0.00880 0.02037 -0.03480
60 2S -0.01847 0.04519 0.00970 0.02244 -0.05474
61 3S -0.00338 0.00667 0.00140 0.00331 -0.02098
62 4PX -0.00171 0.00349 0.00074 0.00173 -0.00233
63 4PY -0.00099 0.00202 0.00043 0.00100 -0.00199
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 5PY -0.00028 0.00060 0.00013 0.00030 -0.00282
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71 6D+2 -0.00021 0.00022 0.00004 0.00011 -0.00018
72 6D-2 -0.00036 0.00037 0.00007 0.00018 -0.00080
6 7 8 9 10
6 5PY 0.05732
7 5PZ 0.00000 0.00000
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9 6PY 0.06844 0.00000 0.00000 0.08171
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 H 1S 0.04019 0.00000 0.00000 0.04798 0.00000
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33 3S 0.02423 0.00000 0.00000 0.02893 0.00000
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44 6D-2 0.00000 0.00000 -0.00060 0.00000 0.00000
45 3 H 1S -0.02009 0.00000 0.04155 -0.02399 0.00000
46 2S -0.03160 0.00000 0.06536 -0.03773 0.00000
47 3S -0.01211 0.00000 0.02505 -0.01446 0.00000
48 4PX 0.00199 0.00000 -0.00278 0.00237 0.00000
49 4PY -0.00004 0.00000 0.00237 -0.00004 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00282 0.00000 -0.00314 0.00336 0.00000
52 5PY 0.00063 0.00000 0.00336 0.00075 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00025 0.00000 -0.00052 0.00030 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 -0.00060 0.00000 0.00021 -0.00072 0.00000
58 6D-2 0.00018 0.00000 -0.00096 0.00021 0.00000
59 4 H 1S -0.02009 0.00000 -0.04155 -0.02399 0.00000
60 2S -0.03160 0.00000 -0.06536 -0.03773 0.00000
61 3S -0.01211 0.00000 -0.02505 -0.01446 0.00000
62 4PX -0.00199 0.00000 -0.00278 -0.00237 0.00000
63 4PY -0.00004 0.00000 -0.00237 -0.00004 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX -0.00282 0.00000 -0.00314 -0.00336 0.00000
66 5PY 0.00063 0.00000 -0.00336 0.00075 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00025 0.00000 0.00052 0.00030 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 -0.00060 0.00000 -0.00021 -0.00072 0.00000
72 6D-2 -0.00018 0.00000 -0.00096 -0.00021 0.00000
11 12 13 14 15
11 7PX 0.01661
12 7PY 0.00000 0.01661
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00016
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 -0.00217 0.00000 0.00000 0.00000
18 8D-2 -0.00217 0.00000 0.00000 0.00000 0.00000
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23 9D-2 -0.00225 0.00000 0.00000 0.00000 0.00000
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25 10F+1 -0.00029 0.00000 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00010 0.00000
31 2 H 1S 0.00000 0.02163 0.00000 -0.00118 0.00000
32 2S 0.00000 0.03403 0.00000 -0.00129 0.00000
33 3S 0.00000 0.01304 0.00000 -0.00019 0.00000
34 4PX 0.00060 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.00187 0.00000 0.00012 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00121 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 -0.00229 0.00000 0.00003 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 -0.00027 0.00000 0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 -0.00049 0.00000 0.00001 0.00000
44 6D-2 -0.00027 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.01874 -0.01082 0.00000 -0.00118 0.00000
46 2S 0.02947 -0.01701 0.00000 -0.00129 0.00000
47 3S 0.01129 -0.00652 0.00000 -0.00019 0.00000
48 4PX -0.00125 0.00107 0.00000 0.00010 0.00000
49 4PY 0.00107 -0.00002 0.00000 -0.00006 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX -0.00141 0.00152 0.00000 0.00003 0.00000
52 5PY 0.00152 0.00034 0.00000 -0.00002 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 -0.00023 0.00013 0.00000 0.00001 0.00000
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56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00009 -0.00032 0.00000 -0.00001 0.00000
58 6D-2 -0.00043 0.00009 0.00000 0.00001 0.00000
59 4 H 1S -0.01874 -0.01082 0.00000 -0.00118 0.00000
60 2S -0.02947 -0.01701 0.00000 -0.00129 0.00000
61 3S -0.01129 -0.00652 0.00000 -0.00019 0.00000
62 4PX -0.00125 -0.00107 0.00000 -0.00010 0.00000
63 4PY -0.00107 -0.00002 0.00000 -0.00006 0.00000
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71 6D+2 -0.00009 -0.00032 0.00000 -0.00001 0.00000
72 6D-2 -0.00043 -0.00009 0.00000 -0.00001 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00028
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33 3S 0.00000 -0.00177 0.00000 0.00000 0.00000
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46 2S 0.00000 0.00230 -0.00399 0.00000 -0.00052
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58 6D-2 0.00000 -0.00001 0.00006 0.00000 0.00001
59 4 H 1S 0.00000 0.00146 0.00254 0.00000 0.00033
60 2S 0.00000 0.00230 0.00399 0.00000 0.00052
61 3S 0.00000 0.00088 0.00153 0.00000 0.00020
62 4PX 0.00000 0.00014 0.00017 0.00000 0.00002
63 4PY 0.00000 0.00000 0.00014 0.00000 0.00002
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66 5PY 0.00000 -0.00005 0.00021 0.00000 0.00003
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72 6D-2 0.00000 0.00001 0.00006 0.00000 0.00001
26 27 28 29 30
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28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00006
31 2 H 1S -0.00038 0.00000 0.00000 0.00000 -0.00069
32 2S -0.00060 0.00000 0.00000 0.00000 -0.00076
33 3S -0.00023 0.00000 0.00000 0.00000 -0.00011
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00003 0.00000 0.00000 0.00000 0.00007
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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43 6D+2 0.00001 0.00000 0.00000 0.00000 0.00001
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00019 0.00000 0.00000 0.00000 -0.00069
46 2S 0.00030 0.00000 0.00000 0.00000 -0.00076
47 3S 0.00011 0.00000 0.00000 0.00000 -0.00011
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60 2S 0.00030 0.00000 0.00000 0.00000 -0.00076
61 3S 0.00011 0.00000 0.00000 0.00000 -0.00011
62 4PX 0.00002 0.00000 0.00000 0.00000 -0.00006
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31 32 33 34 35
31 2 H 1S 0.03670
32 2S 0.05371 0.08005
33 3S 0.01837 0.02824 0.01047
34 4PX 0.00000 0.00000 0.00000 0.00002
35 4PY -0.00328 -0.00476 -0.00161 0.00000 0.00029
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00004 0.00000
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40 6D 0 -0.00039 -0.00060 -0.00022 0.00000 0.00003
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42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 -0.00072 -0.00110 -0.00040 0.00000 0.00006
44 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
45 3 H 1S -0.00556 -0.01276 -0.00711 0.00067 0.00038
46 2S -0.01276 -0.02450 -0.01183 0.00106 0.00099
47 3S -0.00711 -0.01183 -0.00489 0.00041 0.00060
48 4PX 0.00067 0.00139 0.00072 -0.00005 -0.00005
49 4PY 0.00039 0.00042 0.00005 0.00004 -0.00004
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00176 0.00287 0.00116 -0.00005 -0.00015
52 5PY 0.00056 0.00083 0.00029 0.00005 -0.00005
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00013 0.00023 0.00010 -0.00001 -0.00001
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 -0.00038 -0.00062 -0.00025 0.00000 0.00003
58 6D-2 0.00005 0.00011 0.00006 -0.00002 0.00000
59 4 H 1S -0.00556 -0.01276 -0.00711 -0.00067 0.00038
60 2S -0.01276 -0.02450 -0.01183 -0.00106 0.00099
61 3S -0.00711 -0.01183 -0.00489 -0.00041 0.00060
62 4PX -0.00067 -0.00139 -0.00072 -0.00005 0.00005
63 4PY 0.00039 0.00042 0.00005 -0.00004 -0.00004
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX -0.00176 -0.00287 -0.00116 -0.00005 0.00015
66 5PY 0.00056 0.00083 0.00029 -0.00005 -0.00005
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00013 0.00023 0.00010 0.00001 -0.00001
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 -0.00038 -0.00062 -0.00025 0.00000 0.00003
72 6D-2 -0.00005 -0.00011 -0.00006 -0.00002 0.00000
36 37 38 39 40
36 4PZ 0.00000
37 5PX 0.00000 0.00009
38 5PY 0.00000 0.00000 0.00032
39 5PZ 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00004 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00007 0.00000 0.00001
44 6D-2 0.00000 -0.00002 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00137 0.00124 0.00000 0.00013
46 2S 0.00000 0.00215 0.00207 0.00000 0.00023
47 3S 0.00000 0.00082 0.00086 0.00000 0.00010
48 4PX 0.00000 -0.00009 -0.00013 0.00000 -0.00001
49 4PY 0.00000 0.00008 -0.00001 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 -0.00010 -0.00020 0.00000 -0.00002
52 5PY 0.00000 0.00011 -0.00005 0.00000 -0.00001
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00000 -0.00002 -0.00002 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00001 0.00004 0.00000 0.00001
58 6D-2 0.00000 -0.00003 -0.00001 0.00000 0.00000
59 4 H 1S 0.00000 -0.00137 0.00124 0.00000 0.00013
60 2S 0.00000 -0.00215 0.00207 0.00000 0.00023
61 3S 0.00000 -0.00082 0.00086 0.00000 0.00010
62 4PX 0.00000 -0.00009 0.00013 0.00000 0.00001
63 4PY 0.00000 -0.00008 -0.00001 0.00000 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00000 -0.00010 0.00020 0.00000 0.00002
66 5PY 0.00000 -0.00011 -0.00005 0.00000 -0.00001
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68 6D 0 0.00000 0.00002 -0.00002 0.00000 0.00000
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70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 -0.00001 0.00004 0.00000 0.00001
72 6D-2 0.00000 -0.00003 0.00001 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00000
42 6D-1 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00002
44 6D-2 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00000 0.00023 -0.00030 0.03670
46 2S 0.00000 0.00000 0.00040 -0.00048 0.05371
47 3S 0.00000 0.00000 0.00018 -0.00018 0.01837
48 4PX 0.00000 0.00000 -0.00002 0.00002 -0.00284
49 4PY 0.00000 0.00000 0.00000 -0.00002 0.00164
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 -0.00004 0.00002 -0.00280
52 5PY 0.00000 0.00000 -0.00001 -0.00002 0.00162
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00039
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00001 0.00000 0.00036
58 6D-2 0.00000 0.00000 0.00000 0.00001 -0.00063
59 4 H 1S 0.00000 0.00000 0.00023 0.00030 -0.00556
60 2S 0.00000 0.00000 0.00040 0.00048 -0.01276
61 3S 0.00000 0.00000 0.00018 0.00018 -0.00711
62 4PX 0.00000 0.00000 0.00002 0.00002 0.00001
63 4PY 0.00000 0.00000 0.00000 0.00002 -0.00077
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00000 0.00000 0.00004 0.00002 -0.00039
66 5PY 0.00000 0.00000 -0.00001 0.00002 -0.00181
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00013
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00001 0.00000 0.00015
72 6D-2 0.00000 0.00000 0.00000 0.00001 -0.00035
46 47 48 49 50
46 2S 0.08005
47 3S 0.02824 0.01047
48 4PX -0.00412 -0.00139 0.00023
49 4PY 0.00238 0.00080 -0.00012 0.00009
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX -0.00430 -0.00159 0.00022 -0.00010 0.00000
52 5PY 0.00248 0.00092 -0.00010 0.00010 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 -0.00060 -0.00022 0.00003 -0.00002 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00055 0.00020 -0.00003 0.00001 0.00000
58 6D-2 -0.00095 -0.00034 0.00005 -0.00003 0.00000
59 4 H 1S -0.01276 -0.00711 -0.00001 -0.00077 0.00000
60 2S -0.02450 -0.01183 0.00033 -0.00141 0.00000
61 3S -0.01183 -0.00489 0.00032 -0.00065 0.00000
62 4PX -0.00033 -0.00032 -0.00004 -0.00004 0.00000
63 4PY -0.00141 -0.00065 0.00004 -0.00005 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX -0.00072 -0.00033 -0.00001 -0.00008 0.00000
66 5PY -0.00290 -0.00114 0.00013 -0.00009 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00023 0.00010 -0.00001 0.00001 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00021 0.00007 -0.00002 0.00000 0.00000
72 6D-2 -0.00059 -0.00024 0.00002 -0.00002 0.00000
51 52 53 54 55
51 5PX 0.00026
52 5PY -0.00010 0.00015
53 5PZ 0.00000 0.00000 0.00000
54 6D 0 0.00003 -0.00002 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 -0.00004 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00005 -0.00004 0.00000 0.00001 0.00000
59 4 H 1S 0.00039 -0.00181 0.00000 0.00013 0.00000
60 2S 0.00072 -0.00290 0.00000 0.00023 0.00000
61 3S 0.00033 -0.00114 0.00000 0.00010 0.00000
62 4PX -0.00001 -0.00013 0.00000 0.00001 0.00000
63 4PY 0.00008 -0.00009 0.00000 0.00001 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX -0.00002 -0.00016 0.00000 0.00001 0.00000
66 5PY 0.00016 -0.00013 0.00000 0.00002 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 -0.00001 0.00002 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 -0.00002 -0.00001 0.00000 0.00000 0.00000
72 6D-2 0.00003 -0.00004 0.00000 0.00000 0.00000
56 57 58 59 60
56 6D-1 0.00000
57 6D+2 0.00000 0.00001
58 6D-2 0.00000 0.00000 0.00001
59 4 H 1S 0.00000 0.00015 0.00035 0.03670
60 2S 0.00000 0.00021 0.00059 0.05371 0.08005
61 3S 0.00000 0.00007 0.00024 0.01837 0.02824
62 4PX 0.00000 0.00002 0.00002 0.00284 0.00412
63 4PY 0.00000 0.00000 0.00002 0.00164 0.00238
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00000 0.00002 0.00003 0.00280 0.00430
66 5PY 0.00000 -0.00001 0.00004 0.00162 0.00248
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00000 0.00000 0.00000 -0.00039 -0.00060
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00001 0.00000 0.00036 0.00055
72 6D-2 0.00000 0.00000 0.00001 0.00063 0.00095
61 62 63 64 65
61 3S 0.01047
62 4PX 0.00139 0.00023
63 4PY 0.00080 0.00012 0.00009
64 4PZ 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00159 0.00022 0.00010 0.00000 0.00026
66 5PY 0.00092 0.00010 0.00010 0.00000 0.00010
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 -0.00022 -0.00003 -0.00002 0.00000 -0.00003
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00020 0.00003 0.00001 0.00000 0.00004
72 6D-2 0.00034 0.00005 0.00003 0.00000 0.00005
66 67 68 69 70
66 5PY 0.00015
67 5PZ 0.00000 0.00000
68 6D 0 -0.00002 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00004 0.00000 -0.00001 0.00000 0.00000
71 72
71 6D+2 0.00001
72 6D-2 0.00000 0.00001
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.98114
2 2S -0.01818 0.39463
3 3S 0.02394 0.06427 0.02157
4 4S -0.01053 0.16351 0.02272 0.09734
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11464
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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49 4PY 0.00000 0.00003 0.00001 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX -0.00011 -0.00062 -0.00028 0.00000 -0.00001
52 5PY 0.00006 0.00031 0.00012 0.00000 0.00001
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00003 0.00001 0.00000 0.00000
58 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
59 4 H 1S -0.00001 -0.00071 -0.00162 0.00000 0.00000
60 2S -0.00071 -0.00637 -0.00702 0.00004 -0.00007
61 3S -0.00162 -0.00702 -0.00514 0.00002 -0.00006
62 4PX 0.00000 -0.00006 -0.00004 0.00000 0.00000
63 4PY 0.00000 0.00003 0.00001 0.00000 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX -0.00011 -0.00062 -0.00028 0.00000 -0.00001
66 5PY 0.00006 0.00031 0.00012 0.00000 0.00001
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00003 0.00001 0.00000 0.00000
72 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00008
37 5PX 0.00000 0.00018
38 5PY 0.00000 0.00000 0.00065
39 5PZ 0.00011 0.00000 0.00000 0.00037
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00009 -0.00013 0.00000 0.00000
46 2S 0.00000 0.00047 -0.00078 0.00000 -0.00001
47 3S 0.00000 0.00020 -0.00036 0.00000 0.00000
48 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
52 5PY 0.00000 0.00004 0.00002 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 4 H 1S 0.00000 0.00009 -0.00013 0.00000 0.00000
60 2S 0.00000 0.00047 -0.00078 0.00000 -0.00001
61 3S 0.00000 0.00020 -0.00036 0.00000 0.00000
62 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
63 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
66 5PY 0.00000 0.00004 0.00002 0.00000 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00000
42 6D-1 0.00000 0.00001
43 6D+2 0.00000 0.00000 0.00003
44 6D-2 0.00000 0.00000 0.00000 0.00001
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07341
46 2S 0.00000 0.00000 -0.00002 0.00004 0.07587
47 3S 0.00000 0.00000 0.00000 0.00001 0.01372
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
60 2S 0.00000 0.00000 -0.00002 0.00004 -0.00071
61 3S 0.00000 0.00000 0.00000 0.00001 -0.00162
62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 2S 0.16011
47 3S 0.04456 0.02093
48 4PX 0.00000 0.00000 0.00045
49 4PY 0.00000 0.00000 0.00000 0.00018
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00008
51 5PX 0.00000 0.00000 0.00027 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00013 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00011
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 4 H 1S -0.00071 -0.00162 0.00000 0.00000 0.00000
60 2S -0.00637 -0.00702 -0.00003 0.00000 0.00000
61 3S -0.00702 -0.00514 -0.00004 0.00000 0.00000
62 4PX -0.00003 -0.00004 0.00000 0.00000 0.00000
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX -0.00031 -0.00016 0.00000 0.00000 0.00000
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00002 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00053
52 5PY 0.00000 0.00029
53 5PZ 0.00000 0.00000 0.00037
54 6D 0 0.00000 0.00000 0.00000 0.00001
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 4 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000
60 2S -0.00031 0.00000 0.00000 -0.00001 0.00000
61 3S -0.00016 0.00000 0.00000 0.00000 0.00000
62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00002 0.00000 0.00000 0.00000 0.00000
66 5PY 0.00000 -0.00002 0.00000 0.00000 0.00000
67 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6D-1 0.00000
57 6D+2 0.00000 0.00001
58 6D-2 0.00000 0.00000 0.00003
59 4 H 1S 0.00000 0.00000 0.00000 0.07341
60 2S 0.00000 0.00002 0.00000 0.07587 0.16011
61 3S 0.00000 0.00000 0.00000 0.01372 0.04456
62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 3S 0.02093
62 4PX 0.00000 0.00045
63 4PY 0.00000 0.00000 0.00018
64 4PZ 0.00000 0.00000 0.00000 0.00008
65 5PX 0.00000 0.00027 0.00000 0.00000 0.00053
66 5PY 0.00000 0.00000 0.00013 0.00000 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00011 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 5PY 0.00029
67 5PZ 0.00000 0.00037
68 6D 0 0.00000 0.00000 0.00001
69 6D+1 0.00000 0.00000 0.00000 0.00001
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72
71 6D+2 0.00001
72 6D-2 0.00000 0.00003
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96393 0.98196 0.98196 0.00000
2 2S 0.82998 0.41499 0.41499 0.00000
3 3S 0.16036 0.08018 0.08018 0.00000
4 4S 0.40165 0.20083 0.20083 0.00000
5 5PX 0.28476 0.14238 0.14238 0.00000
6 5PY 0.28476 0.14238 0.14238 0.00000
7 5PZ 0.21949 0.21949 0.00000 0.21949
8 6PX 0.52106 0.26053 0.26053 0.00000
9 6PY 0.52106 0.26053 0.26053 0.00000
10 6PZ 0.42150 0.42150 0.00000 0.42150
11 7PX 0.20114 0.10057 0.10057 0.00000
12 7PY 0.20114 0.10057 0.10057 0.00000
13 7PZ 0.32523 0.32523 0.00000 0.32523
14 8D 0 0.00216 0.00108 0.00108 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00461 0.00231 0.00231 0.00000
18 8D-2 0.00461 0.00231 0.00231 0.00000
19 9D 0 0.00542 0.00271 0.00271 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00925 0.00463 0.00463 0.00000
23 9D-2 0.00925 0.00463 0.00463 0.00000
24 10F 0 -0.00004 -0.00004 0.00000 -0.00004
25 10F+1 0.00040 0.00020 0.00020 0.00000
26 10F-1 0.00040 0.00020 0.00020 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00173 0.00087 0.00087 0.00000
31 2 H 1S 0.26291 0.13145 0.13145 0.00000
32 2S 0.48293 0.24147 0.24147 0.00000
33 3S 0.09826 0.04913 0.04913 0.00000
34 4PX 0.00091 0.00045 0.00045 0.00000
35 4PY 0.00722 0.00361 0.00361 0.00000
36 4PZ 0.00152 0.00152 0.00000 0.00152
37 5PX 0.00589 0.00295 0.00295 0.00000
38 5PY 0.00456 0.00228 0.00228 0.00000
39 5PZ 0.00896 0.00896 0.00000 0.00896
40 6D 0 0.00018 0.00009 0.00009 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00079 0.00079 0.00000 0.00079
43 6D+2 0.00062 0.00031 0.00031 0.00000
44 6D-2 0.00062 0.00031 0.00031 0.00000
45 3 H 1S 0.26291 0.13145 0.13145 0.00000
46 2S 0.48293 0.24147 0.24147 0.00000
47 3S 0.09826 0.04913 0.04913 0.00000
48 4PX 0.00564 0.00282 0.00282 0.00000
49 4PY 0.00249 0.00124 0.00124 0.00000
50 4PZ 0.00152 0.00152 0.00000 0.00152
51 5PX 0.00489 0.00245 0.00245 0.00000
52 5PY 0.00556 0.00278 0.00278 0.00000
53 5PZ 0.00896 0.00896 0.00000 0.00896
54 6D 0 0.00018 0.00009 0.00009 0.00000
55 6D+1 0.00060 0.00060 0.00000 0.00060
56 6D-1 0.00020 0.00020 0.00000 0.00020
57 6D+2 0.00062 0.00031 0.00031 0.00000
58 6D-2 0.00062 0.00031 0.00031 0.00000
59 4 H 1S 0.26291 0.13145 0.13145 0.00000
60 2S 0.48293 0.24147 0.24147 0.00000
61 3S 0.09826 0.04913 0.04913 0.00000
62 4PX 0.00564 0.00282 0.00282 0.00000
63 4PY 0.00249 0.00124 0.00124 0.00000
64 4PZ 0.00152 0.00152 0.00000 0.00152
65 5PX 0.00489 0.00245 0.00245 0.00000
66 5PY 0.00556 0.00278 0.00278 0.00000
67 5PZ 0.00896 0.00896 0.00000 0.00896
68 6D 0 0.00018 0.00009 0.00009 0.00000
69 6D+1 0.00060 0.00060 0.00000 0.00060
70 6D-1 0.00020 0.00020 0.00000 0.00020
71 6D+2 0.00062 0.00031 0.00031 0.00000
72 6D-2 0.00062 0.00031 0.00031 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 C 5.136924 0.412313 0.412313 0.412313
2 H 0.412313 0.525739 -0.031336 -0.031336
3 H 0.412313 -0.031336 0.525739 -0.031336
4 H 0.412313 -0.031336 -0.031336 0.525739
Atomic-Atomic Spin Densities.
1 2 3 4
1 C 0.934631 0.010516 0.010516 0.010516
2 H 0.010516 0.000672 0.000043 0.000043
3 H 0.010516 0.000043 0.000672 0.000043
4 H 0.010516 0.000043 0.000043 0.000672
Mulliken charges and spin densities:
1 2
1 C -0.373862 0.966180
2 H 0.124621 0.011273
3 H 0.124621 0.011273
4 H 0.124621 0.011273
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 29.9060
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= -7.1959 YY= -7.1959 ZZ= -8.9847
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5963 YY= 0.5963 ZZ= -1.1925
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.9231 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.9231 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -14.5446 YYYY= -14.5446 ZZZZ= -10.6184 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.8482 XXZZ= -4.6147 YYZZ= -4.6147
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.656591225709D+00 E-N=-1.110542591166D+02 KE= 3.950786886534D+01
Symmetry A1 KE= 3.648195818683D+01
Symmetry A2 KE= 5.739276735325D-20
Symmetry B1 KE= 1.937158823555D+00
Symmetry B2 KE= 1.088751854958D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1')--O -11.233498 16.020776
2 (A1')--O -0.939428 1.251623
3 (E')--O -0.582750 0.968579
4 (E')--O -0.582750 0.968579
5 (A2")--O -0.374519 1.088752
6 (A1')--V 0.149985 0.431342
7 (E')--V 0.222185 0.423360
8 (E')--V 0.222185 0.423360
9 (E')--V 0.375104 0.561574
10 (E')--V 0.375104 0.561574
11 (A2")--V 0.443543 0.974545
12 (A1')--V 0.483776 0.856964
13 (A1')--V 0.621500 1.508583
14 (E')--V 0.663540 1.438346
15 (E')--V 0.663540 1.438346
16 (E")--V 0.731306 1.005445
17 (E")--V 0.731306 1.005445
18 (A2')--V 1.026155 1.187338
19 (A1')--V 1.067257 1.287293
20 (E')--V 1.089532 1.440778
21 (E')--V 1.089532 1.440778
22 (A2")--V 1.155432 1.406520
23 (E")--V 1.267470 1.415759
24 (E")--V 1.267470 1.415759
25 (E')--V 1.442480 1.734446
26 (E')--V 1.442480 1.734446
27 (E')--V 1.544652 2.160890
28 (E')--V 1.544652 2.160890
29 (A1')--V 1.812061 3.240144
30 (A1')--V 2.366753 3.713811
31 (A2")--V 2.387971 5.075816
32 (E')--V 2.537767 3.414847
33 (E')--V 2.537767 3.414847
34 (E')--V 2.842294 4.625056
35 (E')--V 2.842294 4.625056
36 (E")--V 2.908059 3.614323
37 (E")--V 2.908059 3.614323
38 (A2')--V 3.162039 3.726635
39 (A2")--V 3.193246 3.754004
40 (E')--V 3.220119 4.124610
41 (E')--V 3.231728 4.124610
42 (A1')--V 3.231728 4.242092
43 (E")--V 3.276811 3.962681
44 (E")--V 3.276811 3.962681
45 (A1")--V 3.494679 3.761898
46 (A1')--V 3.535938 4.135222
47 (E')--V 3.682026 4.752749
48 (E')--V 3.682026 4.752749
49 (E")--V 3.910977 4.362701
50 (E")--V 3.910977 4.362701
51 (E')--V 3.952371 4.390573
52 (E')--V 3.952371 4.390573
53 (A2')--V 4.163020 4.500694
54 (A1')--V 4.210127 4.629607
55 (A2")--V 4.217176 4.701147
56 (E')--V 4.273553 4.829324
57 (E')--V 4.273553 4.829324
58 (E")--V 4.400851 4.790064
59 (E")--V 4.400851 4.790064
60 (A2")--V 4.992455 5.399876
61 (E')--V 5.171916 6.142924
62 (E')--V 5.171916 6.142924
63 (A1')--V 5.200726 8.033398
64 (E')--V 5.214167 5.885415
65 (E')--V 5.214167 5.885415
66 (E")--V 5.292222 5.933673
67 (E")--V 5.292222 5.933673
68 (A1')--V 5.903292 7.016594
69 (E')--V 6.020792 7.127270
70 (E')--V 6.020792 7.127270
71 (A2')--V 6.547647 7.158662
72 (A1')--V 13.251319 30.383654
Total kinetic energy from orbitals= 4.059662072030D+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 H(1) 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
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.551839 -0.551839 1.103678
2 Atom -0.065728 0.061580 0.004148
3 Atom 0.029753 -0.033901 0.004148
4 Atom 0.029753 -0.033901 0.004148
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom -0.055126 0.000000 0.000000
4 Atom 0.055126 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.5518 -74.052 -26.423 -24.701 1.0000 0.0000 0.0000
1 C(13) Bbb -0.5518 -74.052 -26.423 -24.701 0.0000 1.0000 0.0000
Bcc 1.1037 148.103 52.847 49.402 0.0000 0.0000 1.0000
Baa -0.0657 -35.069 -12.514 -11.698 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000
Bcc 0.0616 32.856 11.724 10.960 0.0000 1.0000 0.0000
Baa -0.0657 -35.069 -12.514 -11.698 0.5000 0.8660 0.0000
3 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000
Bcc 0.0616 32.856 11.724 10.960 0.8660 -0.5000 0.0000
Baa -0.0657 -35.069 -12.514 -11.698 -0.5000 0.8660 0.0000
4 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000
Bcc 0.0616 32.856 11.724 10.960 0.8660 0.5000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 17:22:23 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H3(2)\LOOS\26-Mar-2019\
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.08130823\H,1
,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES64L-G09Re
vD.01\State=2-A2"\HF=-39.5728452\MP2=-39.735994\MP3=-39.754205\PUHF=-3
9.5728452\PMP2-0=-39.735994\MP4SDQ=-39.7559181\CCSD=-39.7561412\CCSD(T
)=-39.7609405\RMSD=9.197e-10\PG=D03H [O(C1),3C2(H1)]\\@
THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW
IGNORANCE IN THE TRADITIONAL SENSE,
BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE.
-- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974
Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds.
File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 17:22:23 2019.
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