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srDFT_G2/G09/Large_core/Molecules/vtz/CH2_3B1.out
eginer 429b6f404d re-added Large_core
2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=CH2_3B1.inp
Output=CH2_3B1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189619.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189620.
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 17:02:18 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
C
H 1 RCH
H 1 RCH 2 HCH
Variables:
RCH 1.08097
HCH 133.83742
NAtoms= 3 NQM= 3 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
IAtWgt= 12 1 1
AtmWgt= 12.0000000 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 17:02:18 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 1.080973
3 1 0 0.779715 0.000000 -0.748698
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 H 1.080973 0.000000
3 H 1.080973 1.988882 0.000000
Stoichiometry CH2(3)
Framework group C2V[C2(C),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
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 0.105945
2 1 0 0.000000 0.994441 -0.317836
3 1 0 0.000000 -0.994441 -0.317836
---------------------------------------------------------------------
Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121
Leave Link 202 at Tue Mar 26 17:02:18 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 42 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013
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 0.200207624013
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 0.200207624013
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.200207624013
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 0.200207624013
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.200207624013
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.200207624013
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.200207624013
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.200207624013
0.7610000000D+00 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.879221228374 -0.600622872038
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 1.879221228374 -0.600622872038
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.879221228374 -0.600622872038
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.879221228374 -0.600622872038
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.879221228374 -0.600622872038
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.879221228374 -0.600622872038
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.879221228374 -0.600622872038
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 0.000000000000 -1.879221228374 -0.600622872038
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.879221228374 -0.600622872038
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.879221228374 -0.600622872038
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.879221228374 -0.600622872038
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.879221228374 -0.600622872038
0.1057000000D+01 0.1000000000D+01
There are 27 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
There are 19 symmetry adapted cartesian basis functions of B2 symmetry.
There are 23 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 17 symmetry adapted basis functions of B2 symmetry.
58 basis functions, 86 primitive gaussians, 65 cartesian basis functions
5 alpha electrons 3 beta electrons
nuclear repulsion energy 6.1405196942 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 17:02:18 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= 58 RedAO= T EigKep= 2.58D-03 NBF= 23 7 11 17
NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17
Leave Link 302 at Tue Mar 26 17:02:18 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 17:02:19 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= -38.8878610935650
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1)
(B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1)
(A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1)
(A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2)
(B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1)
(B2) (B2) (A1)
The electronic state of the initial guess is 3-B1.
Leave Link 401 at Tue Mar 26 17:02:19 2019, MaxMem= 33554432 cpu: 0.1
(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=3462489.
IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450
LenX= 32763450 LenY= 32758784
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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -38.8991656472091
DIIS: error= 3.34D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -38.8991656472091 IErMin= 1 ErrMin= 3.34D-02
ErrMax= 3.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-02 BMatP= 7.05D-02
IDIUse=3 WtCom= 6.66D-01 WtEn= 3.34D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.235 Goal= None Shift= 0.000
GapD= 0.235 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.54D-03 MaxDP=5.44D-02 OVMax= 8.02D-02
Cycle 2 Pass 1 IDiag 1:
E= -38.9143058197741 Delta-E= -0.015140172565 Rises=F Damp=T
DIIS: error= 1.83D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -38.9143058197741 IErMin= 2 ErrMin= 1.83D-02
ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 7.05D-02
IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01
Coeff-Com: -0.688D+00 0.169D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.562D+00 0.156D+01
Gap= 0.242 Goal= None Shift= 0.000
RMSDP=2.12D-03 MaxDP=5.16D-02 DE=-1.51D-02 OVMax= 7.13D-02
Cycle 3 Pass 1 IDiag 1:
E= -38.9299910742801 Delta-E= -0.015685254506 Rises=F Damp=F
DIIS: error= 7.49D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -38.9299910742801 IErMin= 3 ErrMin= 7.49D-03
ErrMax= 7.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.64D-02
IDIUse=3 WtCom= 9.25D-01 WtEn= 7.49D-02
Coeff-Com: -0.285D+00 0.503D+00 0.782D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.264D+00 0.465D+00 0.798D+00
Gap= 0.233 Goal= None Shift= 0.000
RMSDP=1.65D-03 MaxDP=4.53D-02 DE=-1.57D-02 OVMax= 3.93D-02
Cycle 4 Pass 1 IDiag 1:
E= -38.9318595667028 Delta-E= -0.001868492423 Rises=F Damp=F
DIIS: error= 2.56D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -38.9318595667028 IErMin= 4 ErrMin= 2.56D-03
ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 1.29D-03
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02
Coeff-Com: -0.182D-01 0.251D-01-0.241D-01 0.102D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.178D-01 0.245D-01-0.235D-01 0.102D+01
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=3.72D-04 MaxDP=1.21D-02 DE=-1.87D-03 OVMax= 8.40D-03
Cycle 5 Pass 1 IDiag 1:
E= -38.9320126996423 Delta-E= -0.000153132940 Rises=F Damp=F
DIIS: error= 7.27D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -38.9320126996423 IErMin= 5 ErrMin= 7.27D-04
ErrMax= 7.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-06 BMatP= 6.48D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03
Coeff-Com: 0.249D-01-0.447D-01-0.766D-01-0.871D-01 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.248D-01-0.444D-01-0.760D-01-0.865D-01 0.118D+01
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=2.54D-04 MaxDP=7.24D-03 DE=-1.53D-04 OVMax= 5.68D-03
Cycle 6 Pass 1 IDiag 1:
E= -38.9320379728582 Delta-E= -0.000025273216 Rises=F Damp=F
DIIS: error= 1.77D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -38.9320379728582 IErMin= 6 ErrMin= 1.77D-04
ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-07 BMatP= 6.51D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03
Coeff-Com: -0.227D-02 0.297D-02 0.237D-01-0.837D-01 0.113D+00 0.947D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.226D-02 0.297D-02 0.236D-01-0.835D-01 0.112D+00 0.947D+00
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=1.02D-04 MaxDP=3.44D-03 DE=-2.53D-05 OVMax= 1.58D-03
Cycle 7 Pass 1 IDiag 1:
E= -38.9320396303339 Delta-E= -0.000001657476 Rises=F Damp=F
DIIS: error= 5.88D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -38.9320396303339 IErMin= 7 ErrMin= 5.88D-05
ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-08 BMatP= 7.53D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.284D-02-0.502D-02-0.893D-02 0.127D-01-0.599D-01-0.102D+00
Coeff-Com: 0.116D+01
Coeff: 0.284D-02-0.502D-02-0.893D-02 0.127D-01-0.599D-01-0.102D+00
Coeff: 0.116D+01
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=1.75D-05 MaxDP=4.60D-04 DE=-1.66D-06 OVMax= 4.92D-04
Cycle 8 Pass 1 IDiag 1:
E= -38.9320397904166 Delta-E= -0.000000160083 Rises=F Damp=F
DIIS: error= 2.32D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -38.9320397904166 IErMin= 8 ErrMin= 2.32D-05
ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 4.90D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.977D-03-0.173D-02-0.247D-02 0.882D-02 0.375D-02-0.634D-01
Coeff-Com: 0.148D+00 0.906D+00
Coeff: 0.977D-03-0.173D-02-0.247D-02 0.882D-02 0.375D-02-0.634D-01
Coeff: 0.148D+00 0.906D+00
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=3.62D-06 MaxDP=1.09D-04 DE=-1.60D-07 OVMax= 9.25D-05
Cycle 9 Pass 1 IDiag 1:
E= -38.9320398018910 Delta-E= -0.000000011474 Rises=F Damp=F
DIIS: error= 7.71D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -38.9320398018910 IErMin= 9 ErrMin= 7.71D-06
ErrMax= 7.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-10 BMatP= 8.36D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.126D-03-0.241D-03-0.146D-05 0.951D-03 0.173D-02-0.128D-01
Coeff-Com: -0.467D-01-0.128D+00 0.118D+01
Coeff: 0.126D-03-0.241D-03-0.146D-05 0.951D-03 0.173D-02-0.128D-01
Coeff: -0.467D-01-0.128D+00 0.118D+01
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=1.09D-06 MaxDP=3.34D-05 DE=-1.15D-08 OVMax= 2.75D-05
Cycle 10 Pass 1 IDiag 1:
E= -38.9320398030258 Delta-E= -0.000000001135 Rises=F Damp=F
DIIS: error= 1.18D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -38.9320398030258 IErMin=10 ErrMin= 1.18D-06
ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 7.66D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.415D-04-0.722D-04-0.164D-03 0.126D-03-0.330D-04 0.509D-03
Coeff-Com: 0.166D-01-0.216D-02-0.219D+00 0.120D+01
Coeff: 0.415D-04-0.722D-04-0.164D-03 0.126D-03-0.330D-04 0.509D-03
Coeff: 0.166D-01-0.216D-02-0.219D+00 0.120D+01
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=1.66D-07 MaxDP=4.80D-06 DE=-1.13D-09 OVMax= 3.85D-06
Cycle 11 Pass 1 IDiag 1:
E= -38.9320398030585 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 3.09D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -38.9320398030585 IErMin=11 ErrMin= 3.09D-07
ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.92D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.536D-05-0.968D-05-0.984D-05 0.742D-04-0.223D-04-0.469D-03
Coeff-Com: 0.665D-03 0.668D-02-0.243D-01-0.138D+00 0.116D+01
Coeff: 0.536D-05-0.968D-05-0.984D-05 0.742D-04-0.223D-04-0.469D-03
Coeff: 0.665D-03 0.668D-02-0.243D-01-0.138D+00 0.116D+01
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=4.23D-08 MaxDP=1.22D-06 DE=-3.27D-11 OVMax= 1.22D-06
Cycle 12 Pass 1 IDiag 1:
E= -38.9320398030605 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.88D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -38.9320398030605 IErMin=12 ErrMin= 3.88D-08
ErrMax= 3.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-14 BMatP= 1.27D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.108D-05-0.195D-05-0.179D-05 0.833D-05 0.334D-05-0.649D-04
Coeff-Com: -0.841D-04 0.130D-03 0.498D-02-0.343D-02-0.187D+00 0.119D+01
Coeff: 0.108D-05-0.195D-05-0.179D-05 0.833D-05 0.334D-05-0.649D-04
Coeff: -0.841D-04 0.130D-03 0.498D-02-0.343D-02-0.187D+00 0.119D+01
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=4.78D-09 MaxDP=1.39D-07 DE=-2.06D-12 OVMax= 1.43D-07
SCF Done: E(ROHF) = -38.9320398031 A.U. after 12 cycles
NFock= 12 Conv=0.48D-08 -V/T= 2.0012
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.888380732146D+01 PE=-1.027659310098D+02 EE= 1.880956419107D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Tue Mar 26 17:02:21 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
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 1.83D-04
Largest core mixing into a valence orbital is 2.09D-05
Largest valence mixing into a core orbital is 2.29D-04
Largest core mixing into a valence orbital is 5.19D-05
Range of M.O.s used for correlation: 2 58
NBasis= 58 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 57 NOA= 4 NOB= 2 NVA= 53 NVB= 55
**** Warning!!: The largest alpha MO coefficient is 0.10268935D+02
**** Warning!!: The largest beta MO coefficient is 0.10263073D+02
Singles contribution to E2= -0.2982688167D-02
Leave Link 801 at Tue Mar 26 17:02:22 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= 33270553
LASXX= 88542 LTotXX= 88542 LenRXX= 183223
LTotAB= 94681 MaxLAS= 346788 LenRXY= 0
NonZer= 271765 LenScr= 786432 LnRSAI= 346788
LnScr1= 917504 LExtra= 0 Total= 2233947
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= 2 LenV= 33270553
LASXX= 46128 LTotXX= 46128 LenRXX= 88695
LTotAB= 42567 MaxLAS= 173394 LenRXY= 0
NonZer= 134823 LenScr= 720896 LnRSAI= 173394
LnScr1= 720896 LExtra= 0 Total= 1703881
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.8169026479D-02 E2= -0.2406452660D-01
alpha-beta T2 = 0.2864375430D-01 E2= -0.9392791577D-01
beta-beta T2 = 0.7581627989D-03 E2= -0.2275887858D-02
ANorm= 0.1019618893D+01
E2 = -0.1232510184D+00 EUMP2 = -0.39055290821456D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.38932039803D+02 E(PMP2)= -0.39055290821D+02
Leave Link 804 at Tue Mar 26 17:02:23 2019, MaxMem= 33554432 cpu: 0.6
(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=3411002.
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= 1711 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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.18913627D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.7451422D-02 conv= 1.00D-05.
RLE energy= -0.1209436346
E3= -0.16563335D-01 EROMP3= -0.39071854157D+02
E4(SDQ)= -0.19606060D-02 ROMP4(SDQ)= -0.39073814763D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.12089666 E(Corr)= -39.052936464
NORM(A)= 0.10187162D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2495477D-01 conv= 1.00D-05.
RLE energy= -0.1231673499
DE(Corr)= -0.13713832 E(CORR)= -39.069178120 Delta=-1.62D-02
NORM(A)= 0.10195457D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.1255457D-01 conv= 1.00D-05.
RLE energy= -0.1334523343
DE(Corr)= -0.13762069 E(CORR)= -39.069660496 Delta=-4.82D-04
NORM(A)= 0.10240760D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.3194915D-02 conv= 1.00D-05.
RLE energy= -0.1432007098
DE(Corr)= -0.14004756 E(CORR)= -39.072087364 Delta=-2.43D-03
NORM(A)= 0.10295853D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.9340171D-03 conv= 1.00D-05.
RLE energy= -0.1444947584
DE(Corr)= -0.14247392 E(CORR)= -39.074513719 Delta=-2.43D-03
NORM(A)= 0.10304800D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.3051105D-02 conv= 1.00D-05.
RLE energy= -0.1422628631
DE(Corr)= -0.14279885 E(CORR)= -39.074838655 Delta=-3.25D-04
NORM(A)= 0.10291517D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.6888304D-04 conv= 1.00D-05.
RLE energy= -0.1422870637
DE(Corr)= -0.14227583 E(CORR)= -39.074315630 Delta= 5.23D-04
NORM(A)= 0.10291710D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.1969070D-04 conv= 1.00D-05.
RLE energy= -0.1422815854
DE(Corr)= -0.14228216 E(CORR)= -39.074321959 Delta=-6.33D-06
NORM(A)= 0.10291674D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.0838979D-05 conv= 1.00D-05.
RLE energy= -0.1422809178
DE(Corr)= -0.14228105 E(CORR)= -39.074320857 Delta= 1.10D-06
NORM(A)= 0.10291668D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.5722995D-05 conv= 1.00D-05.
RLE energy= -0.1422808383
DE(Corr)= -0.14228086 E(CORR)= -39.074320664 Delta= 1.93D-07
NORM(A)= 0.10291666D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.0337039D-06 conv= 1.00D-05.
RLE energy= -0.1422808950
DE(Corr)= -0.14228084 E(CORR)= -39.074320641 Delta= 2.34D-08
NORM(A)= 0.10291668D+01
CI/CC converged in 11 iterations to DelEn= 2.34D-08 Conv= 1.00D-07 ErrA1= 5.03D-06 Conv= 1.00D-05
Largest amplitude= 3.43D-02
Time for triples= 32.78 seconds.
T4(CCSD)= -0.35055089D-02
T5(CCSD)= 0.35621352D-04
CCSD(T)= -0.39077790529D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 17:10:29 2019, MaxMem= 33554432 cpu: 36.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1)
(B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1)
(A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1)
(A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2)
(B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1)
(B2) (B2) (A1)
The electronic state is 3-B1.
Alpha occ. eigenvalues -- -11.26620 -0.94059 -0.62421 -0.44740 -0.40193
Alpha virt. eigenvalues -- 0.15704 0.20903 0.38553 0.41188 0.43515
Alpha virt. eigenvalues -- 0.44805 0.60508 0.66921 0.70985 0.78746
Alpha virt. eigenvalues -- 0.79476 0.97793 1.06399 1.14390 1.23292
Alpha virt. eigenvalues -- 1.31804 1.39946 1.50620 1.81384 2.32806
Alpha virt. eigenvalues -- 2.34667 2.37260 2.44678 2.81180 2.87626
Alpha virt. eigenvalues -- 2.87764 2.89952 3.06480 3.08773 3.13963
Alpha virt. eigenvalues -- 3.20899 3.23188 3.28035 3.35368 3.56527
Alpha virt. eigenvalues -- 3.62807 3.79653 3.89612 3.95926 3.98109
Alpha virt. eigenvalues -- 4.14734 4.19881 4.21706 4.26824 4.83622
Alpha virt. eigenvalues -- 5.10499 5.18480 5.25938 5.40548 5.51692
Alpha virt. eigenvalues -- 5.83342 6.01738 11.37104
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -11.26620 -0.94059 -0.62421 -0.44740 -0.40193
1 1 C 1S 0.97888 -0.17399 0.00000 -0.08047 0.00000
2 2S -0.00914 0.42997 0.00000 0.23514 0.00000
3 3S 0.04105 0.09512 0.00000 0.06132 0.00000
4 4S 0.00296 0.20983 0.00000 0.26703 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.32916
6 5PY 0.00000 0.00000 0.24199 0.00000 0.00000
7 5PZ -0.00044 -0.06992 0.00000 0.29733 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.47020
9 6PY 0.00000 0.00000 0.28504 0.00000 0.00000
10 6PZ -0.00045 -0.09285 0.00000 0.42810 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.37639
12 7PY 0.00000 0.00000 0.11679 0.00000 0.00000
13 7PZ -0.00048 -0.04403 0.00000 0.29034 0.00000
14 8D 0 -0.00023 -0.00517 0.00000 0.00817 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00415
16 8D-1 0.00000 0.00000 -0.01512 0.00000 0.00000
17 8D+2 -0.00051 -0.01478 0.00000 0.01102 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00024 -0.00873 0.00000 0.01502 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00697
21 9D-1 0.00000 0.00000 -0.01785 0.00000 0.00000
22 9D+2 0.00033 -0.02204 0.00000 0.02591 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00019 0.00311 0.00000 0.00102 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00064
26 10F-1 0.00000 0.00000 -0.00072 0.00000 0.00000
27 10F+2 0.00030 0.00481 0.00000 0.00112 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 0.00161
30 10F-3 0.00000 0.00000 -0.00272 0.00000 0.00000
31 2 H 1S 0.00015 0.11387 0.14728 -0.04842 0.00000
32 2S 0.00066 0.13484 0.22966 -0.08392 0.00000
33 3S -0.00069 0.02809 0.07904 -0.05819 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00875
35 4PY 0.00022 -0.01045 -0.01163 0.00470 0.00000
36 4PZ -0.00012 0.00346 0.00663 0.00540 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.02047
38 5PY -0.00003 -0.00612 -0.01371 0.00067 0.00000
39 5PZ 0.00027 -0.00202 0.00889 0.01552 0.00000
40 6D 0 0.00011 -0.00065 -0.00062 0.00176 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00133
42 6D-1 0.00011 -0.00065 -0.00307 -0.00211 0.00000
43 6D+2 0.00017 -0.00136 -0.00275 0.00110 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00355
45 3 H 1S 0.00015 0.11387 -0.14728 -0.04842 0.00000
46 2S 0.00066 0.13484 -0.22966 -0.08392 0.00000
47 3S -0.00069 0.02809 -0.07904 -0.05819 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00875
49 4PY -0.00022 0.01045 -0.01163 -0.00470 0.00000
50 4PZ -0.00012 0.00346 -0.00663 0.00540 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.02047
52 5PY 0.00003 0.00612 -0.01371 -0.00067 0.00000
53 5PZ 0.00027 -0.00202 -0.00889 0.01552 0.00000
54 6D 0 0.00011 -0.00065 0.00062 0.00176 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00133
56 6D-1 -0.00011 0.00065 -0.00307 0.00211 0.00000
57 6D+2 0.00017 -0.00136 0.00275 0.00110 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00355
6 7 8 9 10
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 0.15704 0.20903 0.38553 0.41188 0.43515
1 1 C 1S -0.07374 0.00000 -0.00703 0.00000 0.00000
2 2S 0.23802 0.00000 0.08318 0.00000 0.00000
3 3S 0.05482 0.00000 -0.03181 0.00000 0.00000
4 4S 2.66431 0.00000 2.31135 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.20957
6 5PY 0.00000 -0.13529 0.00000 -0.08155 0.00000
7 5PZ -0.05987 0.00000 0.05245 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.82398
9 6PY 0.00000 -0.38323 0.00000 0.79136 0.00000
10 6PZ -0.16954 0.00000 0.05436 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 1.30127
12 7PY 0.00000 -1.87689 0.00000 3.23989 0.00000
13 7PZ -0.65792 0.00000 -1.15414 0.00000 0.00000
14 8D 0 0.00061 0.00000 0.00665 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00435
16 8D-1 0.00000 -0.00469 0.00000 0.00315 0.00000
17 8D+2 0.00279 0.00000 0.01579 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.04634 0.00000 -0.12391 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.04015
21 9D-1 0.00000 0.15419 0.00000 -0.55646 0.00000
22 9D+2 -0.14383 0.00000 -0.29796 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00590 0.00000 0.03311 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00087
26 10F-1 0.00000 -0.00140 0.00000 0.00776 0.00000
27 10F+2 0.00956 0.00000 0.04612 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 -0.01078
30 10F-3 0.00000 0.00843 0.00000 -0.07069 0.00000
31 2 H 1S -0.02009 -0.00248 -0.06451 -0.01436 0.00000
32 2S -0.20795 0.13639 -1.38603 -1.86180 0.00000
33 3S -1.73000 2.51704 -0.23761 -1.43387 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.01196
35 4PY -0.02087 0.01671 0.02302 0.02701 0.00000
36 4PZ 0.00236 -0.01390 -0.00770 -0.01387 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.10689
38 5PY 0.16784 -0.17161 0.14562 0.51226 0.00000
39 5PZ -0.06805 0.06598 -0.15954 -0.05539 0.00000
40 6D 0 0.00064 -0.00615 0.00279 0.01947 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00047
42 6D-1 0.00587 -0.00358 0.01372 0.02282 0.00000
43 6D+2 0.00719 -0.00728 0.01361 0.03377 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00051
45 3 H 1S -0.02009 0.00248 -0.06451 0.01436 0.00000
46 2S -0.20795 -0.13639 -1.38603 1.86180 0.00000
47 3S -1.73000 -2.51704 -0.23761 1.43387 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.01196
49 4PY 0.02087 0.01671 -0.02302 0.02701 0.00000
50 4PZ 0.00236 0.01390 -0.00770 0.01387 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.10689
52 5PY -0.16784 -0.17161 -0.14562 0.51226 0.00000
53 5PZ -0.06805 -0.06598 -0.15954 0.05539 0.00000
54 6D 0 0.00064 0.00615 0.00279 -0.01947 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00047
56 6D-1 -0.00587 -0.00358 -0.01372 0.02282 0.00000
57 6D+2 0.00719 0.00728 0.01361 -0.03377 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00051
11 12 13 14 15
(A1)--V (A1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 0.44805 0.60508 0.66921 0.70985 0.78746
1 1 C 1S 0.03498 0.14181 0.00000 0.00000 0.00244
2 2S -0.15223 -0.29685 0.00000 0.00000 0.03988
3 3S -0.06506 -0.13772 0.00000 0.00000 0.01839
4 4S 2.16373 5.81681 0.00000 0.00000 -0.53046
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.31536 0.00000 0.00000
7 5PZ -0.18282 0.13560 0.00000 0.00000 0.03506
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.43080 0.00000 0.00000
10 6PZ -0.98463 -0.37920 0.00000 0.00000 0.19479
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 2.54627 0.00000 0.00000
13 7PZ 0.75680 -1.11412 0.00000 0.00000 0.25506
14 8D 0 0.00182 -0.01577 0.00000 0.00000 -0.01692
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.03370 0.00000 0.00000
17 8D+2 -0.01459 -0.04614 0.00000 0.00000 0.01844
18 8D-2 0.00000 0.00000 0.00000 0.00047 0.00000
19 9D 0 -0.18756 -0.39786 0.00000 0.00000 0.75985
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.78477 0.00000 0.00000
22 9D+2 -0.32078 -0.99914 0.00000 0.00000 -0.27558
23 9D-2 0.00000 0.00000 0.00000 0.43862 0.00000
24 10F 0 0.03044 0.05749 0.00000 0.00000 -0.01093
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.00492 0.00000 0.00000
27 10F+2 0.03973 0.08221 0.00000 0.00000 -0.01325
28 10F-2 0.00000 0.00000 0.00000 0.01557 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.05383 0.00000 0.00000
31 2 H 1S -0.02312 0.09611 0.07779 0.00000 0.00519
32 2S -0.97340 -1.33636 -0.61412 0.00000 0.24241
33 3S -0.28903 -2.03724 -2.25688 0.00000 0.10784
34 4PX 0.00000 0.00000 0.00000 -0.04083 0.00000
35 4PY 0.02449 0.00124 0.00164 0.00000 0.00488
36 4PZ 0.00970 0.00333 0.00639 0.00000 0.02951
37 5PX 0.00000 0.00000 0.00000 0.47283 0.00000
38 5PY 0.18426 0.90389 0.74195 0.00000 -0.13332
39 5PZ -0.29043 -0.44529 -0.38180 0.00000 -0.28011
40 6D 0 0.00930 0.01362 0.01720 0.00000 0.00126
41 6D+1 0.00000 0.00000 0.00000 -0.00330 0.00000
42 6D-1 0.02133 0.03653 0.02680 0.00000 -0.01020
43 6D+2 0.02341 0.04587 0.03306 0.00000 -0.00284
44 6D-2 0.00000 0.00000 0.00000 0.00575 0.00000
45 3 H 1S -0.02312 0.09611 -0.07779 0.00000 0.00519
46 2S -0.97340 -1.33636 0.61412 0.00000 0.24241
47 3S -0.28903 -2.03724 2.25688 0.00000 0.10784
48 4PX 0.00000 0.00000 0.00000 0.04083 0.00000
49 4PY -0.02449 -0.00124 0.00164 0.00000 -0.00488
50 4PZ 0.00970 0.00333 -0.00639 0.00000 0.02951
51 5PX 0.00000 0.00000 0.00000 -0.47283 0.00000
52 5PY -0.18426 -0.90389 0.74195 0.00000 0.13332
53 5PZ -0.29043 -0.44529 0.38180 0.00000 -0.28011
54 6D 0 0.00930 0.01362 -0.01720 0.00000 0.00126
55 6D+1 0.00000 0.00000 0.00000 0.00330 0.00000
56 6D-1 -0.02133 -0.03653 0.02680 0.00000 0.01020
57 6D+2 0.02341 0.04587 -0.03306 0.00000 -0.00284
58 6D-2 0.00000 0.00000 0.00000 0.00575 0.00000
16 17 18 19 20
(B1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.79476 0.97793 1.06399 1.14390 1.23292
1 1 C 1S 0.00000 0.00000 -0.00792 0.00000 0.00000
2 2S 0.00000 0.00000 0.04664 0.00000 0.00000
3 3S 0.00000 0.00000 -0.08211 0.00000 0.00000
4 4S 0.00000 0.00000 1.92301 0.00000 0.00000
5 5PX 0.02748 0.00000 0.00000 -0.09339 0.00000
6 5PY 0.00000 0.07074 0.00000 0.00000 -0.06433
7 5PZ 0.00000 0.00000 -0.06553 0.00000 0.00000
8 6PX 0.13391 0.00000 0.00000 -0.53724 0.00000
9 6PY 0.00000 0.15838 0.00000 0.00000 -1.85388
10 6PZ 0.00000 0.00000 -0.49265 0.00000 0.00000
11 7PX 0.13474 0.00000 0.00000 -0.55264 0.00000
12 7PY 0.00000 1.43418 0.00000 0.00000 -1.69692
13 7PZ 0.00000 0.00000 -0.77926 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.01536 0.00000 0.00000
15 8D+1 -0.02470 0.00000 0.00000 -0.02264 0.00000
16 8D-1 0.00000 -0.00103 0.00000 0.00000 0.01811
17 8D+2 0.00000 0.00000 0.01131 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.10430 0.00000 0.00000
20 9D+1 0.85469 0.00000 0.00000 0.77237 0.00000
21 9D-1 0.00000 -0.16307 0.00000 0.00000 2.44270
22 9D+2 0.00000 0.00000 -1.21557 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.04896 0.00000 0.00000
25 10F+1 -0.00410 0.00000 0.00000 0.00490 0.00000
26 10F-1 0.00000 -0.07580 0.00000 0.00000 -0.08188
27 10F+2 0.00000 0.00000 0.08056 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00937 0.00000 0.00000 0.08303 0.00000
30 10F-3 0.00000 -0.04674 0.00000 0.00000 0.06957
31 2 H 1S 0.00000 -0.01248 0.01027 0.00000 -0.08964
32 2S 0.00000 -0.71427 -1.47574 0.00000 2.87427
33 3S 0.00000 -0.45984 -0.16719 0.00000 0.42227
34 4PX 0.02531 0.00000 0.00000 -0.07013 0.00000
35 4PY 0.00000 0.04939 0.04258 0.00000 -0.02771
36 4PZ 0.00000 0.03161 -0.05776 0.00000 0.06126
37 5PX -0.28113 0.00000 0.00000 1.09816 0.00000
38 5PY 0.00000 -0.53752 0.13148 0.00000 -0.95302
39 5PZ 0.00000 -0.64850 0.50187 0.00000 -0.55127
40 6D 0 0.00000 -0.01968 0.01233 0.00000 -0.04965
41 6D+1 0.00110 0.00000 0.00000 0.02489 0.00000
42 6D-1 0.00000 0.02049 0.00529 0.00000 0.01449
43 6D+2 0.00000 -0.00448 0.00919 0.00000 -0.07069
44 6D-2 -0.00722 0.00000 0.00000 -0.03504 0.00000
45 3 H 1S 0.00000 0.01248 0.01027 0.00000 0.08964
46 2S 0.00000 0.71427 -1.47574 0.00000 -2.87427
47 3S 0.00000 0.45984 -0.16719 0.00000 -0.42227
48 4PX 0.02531 0.00000 0.00000 -0.07013 0.00000
49 4PY 0.00000 0.04939 -0.04258 0.00000 -0.02771
50 4PZ 0.00000 -0.03161 -0.05776 0.00000 -0.06126
51 5PX -0.28113 0.00000 0.00000 1.09816 0.00000
52 5PY 0.00000 -0.53752 -0.13148 0.00000 -0.95302
53 5PZ 0.00000 0.64850 0.50187 0.00000 0.55127
54 6D 0 0.00000 0.01968 0.01233 0.00000 0.04965
55 6D+1 0.00110 0.00000 0.00000 0.02489 0.00000
56 6D-1 0.00000 0.02049 -0.00529 0.00000 0.01449
57 6D+2 0.00000 0.00448 0.00919 0.00000 0.07069
58 6D-2 0.00722 0.00000 0.00000 0.03504 0.00000
21 22 23 24 25
(A2)--V (A1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.31804 1.39946 1.50620 1.81384 2.32806
1 1 C 1S 0.00000 0.01336 0.00000 -0.07295 0.00000
2 2S 0.00000 -0.09923 0.00000 1.80538 0.00000
3 3S 0.00000 0.02265 0.00000 0.86778 0.00000
4 4S 0.00000 -0.56560 0.00000 4.36531 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -1.27637
6 5PY 0.00000 0.00000 0.25555 0.00000 0.00000
7 5PZ 0.00000 -0.11662 0.00000 -0.23778 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 1.57154
9 6PY 0.00000 0.00000 5.62158 0.00000 0.00000
10 6PZ 0.00000 -0.32113 0.00000 -0.91816 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.50504
12 7PY 0.00000 0.00000 2.50266 0.00000 0.00000
13 7PZ 0.00000 -0.34708 0.00000 -0.66969 0.00000
14 8D 0 0.00000 -0.01147 0.00000 0.02488 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01048
16 8D-1 0.00000 0.00000 -0.11374 0.00000 0.00000
17 8D+2 0.00000 0.00961 0.00000 0.07895 0.00000
18 8D-2 -0.03197 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 1.35380 0.00000 -0.88482 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.08028
21 9D-1 0.00000 0.00000 -1.77828 0.00000 0.00000
22 9D+2 0.00000 1.30378 0.00000 -1.72131 0.00000
23 9D-2 1.79604 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.03539 0.00000 -0.03351 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.01042
26 10F-1 0.00000 0.00000 -0.04956 0.00000 0.00000
27 10F+2 0.00000 -0.04234 0.00000 -0.04375 0.00000
28 10F-2 -0.06458 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.05320
30 10F-3 0.00000 0.00000 -0.20159 0.00000 0.00000
31 2 H 1S 0.00000 -0.13488 0.00494 -0.16569 0.00000
32 2S 0.00000 1.22106 -4.99377 -2.78126 0.00000
33 3S 0.00000 -0.33390 -1.59048 -1.17308 0.00000
34 4PX 0.07729 0.00000 0.00000 0.00000 0.01021
35 4PY 0.00000 -0.09083 -0.02235 -0.11824 0.00000
36 4PZ 0.00000 -0.05478 0.01494 0.06580 0.00000
37 5PX -1.30965 0.00000 0.00000 0.00000 -0.18591
38 5PY 0.00000 0.66569 2.89851 1.52212 0.00000
39 5PZ 0.00000 1.05181 -1.30222 -1.07365 0.00000
40 6D 0 0.00000 0.01612 0.03962 -0.02487 0.00000
41 6D+1 -0.01029 0.00000 0.00000 0.00000 -0.03285
42 6D-1 0.00000 -0.01887 0.12356 0.00127 0.00000
43 6D+2 0.00000 0.01279 0.13202 -0.03765 0.00000
44 6D-2 0.06977 0.00000 0.00000 0.00000 0.02831
45 3 H 1S 0.00000 -0.13488 -0.00494 -0.16569 0.00000
46 2S 0.00000 1.22106 4.99377 -2.78126 0.00000
47 3S 0.00000 -0.33390 1.59048 -1.17308 0.00000
48 4PX -0.07729 0.00000 0.00000 0.00000 0.01021
49 4PY 0.00000 0.09083 -0.02235 0.11824 0.00000
50 4PZ 0.00000 -0.05478 -0.01494 0.06580 0.00000
51 5PX 1.30965 0.00000 0.00000 0.00000 -0.18591
52 5PY 0.00000 -0.66569 2.89851 -1.52212 0.00000
53 5PZ 0.00000 1.05181 1.30222 -1.07365 0.00000
54 6D 0 0.00000 0.01612 -0.03962 -0.02487 0.00000
55 6D+1 0.01029 0.00000 0.00000 0.00000 -0.03285
56 6D-1 0.00000 0.01887 0.12356 -0.00127 0.00000
57 6D+2 0.00000 0.01279 -0.13202 -0.03765 0.00000
58 6D-2 0.06977 0.00000 0.00000 0.00000 -0.02831
26 27 28 29 30
(A1)--V (B2)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 2.34667 2.37260 2.44678 2.81180 2.87626
1 1 C 1S 0.04357 0.00000 0.07171 0.00000 0.00000
2 2S 0.14077 0.00000 -1.16141 0.00000 0.00000
3 3S 0.00520 0.00000 -0.76745 0.00000 0.00000
4 4S 0.11525 0.00000 -2.42457 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.22281 0.00000 -0.98760 0.00000
7 5PZ -0.97891 0.00000 -0.75792 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -2.89891 0.00000 5.06102 0.00000
10 6PZ 1.07799 0.00000 1.98067 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.93023 0.00000 0.72456 0.00000
13 7PZ -0.54926 0.00000 0.30337 0.00000 0.00000
14 8D 0 -0.05322 0.00000 0.04527 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.31851 0.00000 -0.00725 0.00000
17 8D+2 -0.14478 0.00000 0.23491 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.55877
19 9D 0 0.14883 0.00000 -0.11564 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.39784 0.00000 -1.24429 0.00000
22 9D+2 0.23488 0.00000 0.40871 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.21572
24 10F 0 0.19073 0.00000 -0.29405 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.07841 0.00000 -0.33626 0.00000
27 10F+2 0.24828 0.00000 -0.35690 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.51349
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.57212 0.00000 0.17181 0.00000
31 2 H 1S 0.46549 -0.84133 -0.58601 0.28488 0.00000
32 2S -0.48991 3.31894 2.50565 -3.88263 0.00000
33 3S 0.06605 -0.05205 0.32869 -0.14433 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.23354
35 4PY 0.00997 -0.11589 -0.07892 0.14683 0.00000
36 4PZ 0.01180 0.07569 0.04002 0.00537 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.21303
38 5PY 0.10258 -1.01344 -1.15912 1.60299 0.00000
39 5PZ 0.03293 0.65758 0.00222 -0.78255 0.00000
40 6D 0 -0.02994 -0.01547 -0.04913 -0.09110 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.07945
42 6D-1 -0.02796 -0.16532 -0.03580 0.05450 0.00000
43 6D+2 -0.00820 -0.05411 -0.08058 0.28739 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.23378
45 3 H 1S 0.46549 0.84133 -0.58601 -0.28488 0.00000
46 2S -0.48991 -3.31894 2.50565 3.88263 0.00000
47 3S 0.06605 0.05205 0.32869 0.14433 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.23354
49 4PY -0.00997 -0.11589 0.07892 0.14683 0.00000
50 4PZ 0.01180 -0.07569 0.04002 -0.00537 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.21303
52 5PY -0.10258 -1.01344 1.15912 1.60299 0.00000
53 5PZ 0.03293 -0.65758 0.00222 0.78255 0.00000
54 6D 0 -0.02994 0.01547 -0.04913 0.09110 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.07945
56 6D-1 0.02796 -0.16532 0.03580 0.05450 0.00000
57 6D+2 -0.00820 0.05411 -0.08058 -0.28739 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.23378
31 32 33 34 35
(B1)--V (A1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 2.87764 2.89952 3.06480 3.08773 3.13963
1 1 C 1S 0.00000 -0.01619 0.00000 0.00000 0.02003
2 2S 0.00000 -0.04687 0.00000 0.00000 -0.09381
3 3S 0.00000 0.02420 0.00000 0.00000 0.07484
4 4S 0.00000 0.07677 0.00000 0.00000 -0.94206
5 5PX 0.05700 0.00000 0.00000 0.11429 0.00000
6 5PY 0.00000 0.00000 -0.34113 0.00000 0.00000
7 5PZ 0.00000 0.00299 0.00000 0.00000 0.07051
8 6PX -0.11449 0.00000 0.00000 -0.18570 0.00000
9 6PY 0.00000 0.00000 1.35185 0.00000 0.00000
10 6PZ 0.00000 0.00762 0.00000 0.00000 -0.11174
11 7PX -0.03667 0.00000 0.00000 -0.19694 0.00000
12 7PY 0.00000 0.00000 -0.61492 0.00000 0.00000
13 7PZ 0.00000 0.04338 0.00000 0.00000 0.24483
14 8D 0 0.00000 -0.12054 0.00000 0.00000 -0.71922
15 8D+1 -0.01835 0.00000 0.00000 0.59293 0.00000
16 8D-1 0.00000 0.00000 -0.59059 0.00000 0.00000
17 8D+2 0.00000 0.01553 0.00000 0.00000 -0.50175
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.05502 0.00000 0.00000 0.84302
20 9D+1 0.14341 0.00000 0.00000 -0.15909 0.00000
21 9D-1 0.00000 0.00000 0.13870 0.00000 0.00000
22 9D+2 0.00000 -0.12735 0.00000 0.00000 1.03722
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.72237 0.00000 0.00000 -0.26213
25 10F+1 0.87505 0.00000 0.00000 -0.12971 0.00000
26 10F-1 0.00000 0.00000 0.47395 0.00000 0.00000
27 10F+2 0.00000 -0.51962 0.00000 0.00000 -0.22947
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.06716 0.00000 0.00000 0.67397 0.00000
30 10F-3 0.00000 0.00000 0.33182 0.00000 0.00000
31 2 H 1S 0.00000 -0.09902 0.06263 0.00000 0.14556
32 2S 0.00000 0.06409 -0.64439 0.00000 0.70657
33 3S 0.00000 -0.04054 0.28220 0.00000 0.08566
34 4PX -0.01872 0.00000 0.00000 -0.25792 0.00000
35 4PY 0.00000 -0.01062 -0.26181 0.00000 -0.17152
36 4PZ 0.00000 0.04918 -0.18265 0.00000 0.34414
37 5PX 0.11538 0.00000 0.00000 0.42244 0.00000
38 5PY 0.00000 -0.02632 0.73034 0.00000 0.22326
39 5PZ 0.00000 -0.09015 0.02700 0.00000 0.08960
40 6D 0 0.00000 -0.13317 -0.10060 0.00000 0.14765
41 6D+1 -0.20362 0.00000 0.00000 -0.09063 0.00000
42 6D-1 0.00000 -0.07896 0.11391 0.00000 -0.10476
43 6D+2 0.00000 0.13107 -0.00532 0.00000 0.00282
44 6D-2 -0.08291 0.00000 0.00000 0.07846 0.00000
45 3 H 1S 0.00000 -0.09902 -0.06263 0.00000 0.14556
46 2S 0.00000 0.06409 0.64439 0.00000 0.70657
47 3S 0.00000 -0.04054 -0.28220 0.00000 0.08566
48 4PX -0.01872 0.00000 0.00000 -0.25792 0.00000
49 4PY 0.00000 0.01062 -0.26181 0.00000 0.17152
50 4PZ 0.00000 0.04918 0.18265 0.00000 0.34414
51 5PX 0.11538 0.00000 0.00000 0.42244 0.00000
52 5PY 0.00000 0.02632 0.73034 0.00000 -0.22326
53 5PZ 0.00000 -0.09015 -0.02700 0.00000 0.08960
54 6D 0 0.00000 -0.13317 0.10060 0.00000 0.14765
55 6D+1 -0.20362 0.00000 0.00000 -0.09063 0.00000
56 6D-1 0.00000 0.07896 0.11391 0.00000 0.10476
57 6D+2 0.00000 0.13107 0.00532 0.00000 0.00282
58 6D-2 0.08291 0.00000 0.00000 -0.07846 0.00000
36 37 38 39 40
(A2)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 3.20899 3.23188 3.28035 3.35368 3.56527
1 1 C 1S 0.00000 -0.00497 0.00000 0.00000 -0.09140
2 2S 0.00000 0.13243 0.00000 0.00000 0.10757
3 3S 0.00000 -0.04801 0.00000 0.00000 0.41290
4 4S 0.00000 0.38555 0.00000 0.00000 1.04568
5 5PX 0.00000 0.00000 -0.12373 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.51440 0.00000
7 5PZ 0.00000 0.01372 0.00000 0.00000 0.04644
8 6PX 0.00000 0.00000 0.43475 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 3.31779 0.00000
10 6PZ 0.00000 -0.25112 0.00000 0.00000 -0.43236
11 7PX 0.00000 0.00000 0.14883 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 1.07164 0.00000
13 7PZ 0.00000 -0.12744 0.00000 0.00000 -0.22382
14 8D 0 0.00000 -0.72820 0.00000 0.00000 -0.22149
15 8D+1 0.00000 0.00000 0.93972 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.64285 0.00000
17 8D+2 0.00000 0.80397 0.00000 0.00000 -0.24908
18 8D-2 -0.72780 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.36425 0.00000 0.00000 0.24530
20 9D+1 0.00000 0.00000 -0.75593 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -2.23296 0.00000
22 9D+2 0.00000 -0.67910 0.00000 0.00000 -0.20415
23 9D-2 1.19007 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.04907 0.00000 0.00000 0.06663
25 10F+1 0.00000 0.00000 0.17647 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.73351 0.00000
27 10F+2 0.00000 0.29315 0.00000 0.00000 0.65152
28 10F-2 -0.63989 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.66576 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 -0.25156 0.00000
31 2 H 1S 0.00000 -0.00736 0.00000 -0.06901 -0.54957
32 2S 0.00000 -0.45070 0.00000 -2.96169 -0.03953
33 3S 0.00000 0.01638 0.00000 -0.34893 -0.45892
34 4PX -0.14641 0.00000 0.04602 0.00000 0.00000
35 4PY 0.00000 0.25757 0.00000 0.15668 -0.26794
36 4PZ 0.00000 -0.04404 0.00000 -0.19106 0.00049
37 5PX -0.53935 0.00000 -0.45038 0.00000 0.00000
38 5PY 0.00000 -0.08516 0.00000 1.23300 0.51914
39 5PZ 0.00000 0.10859 0.00000 0.20296 0.06310
40 6D 0 0.00000 0.00440 0.00000 0.26107 -0.18223
41 6D+1 -0.37387 0.00000 0.09586 0.00000 0.00000
42 6D-1 0.00000 -0.07060 0.00000 0.04939 0.06339
43 6D+2 0.00000 0.06305 0.00000 0.08523 0.41772
44 6D-2 0.05571 0.00000 0.17574 0.00000 0.00000
45 3 H 1S 0.00000 -0.00736 0.00000 0.06901 -0.54957
46 2S 0.00000 -0.45070 0.00000 2.96169 -0.03953
47 3S 0.00000 0.01638 0.00000 0.34893 -0.45892
48 4PX 0.14641 0.00000 0.04602 0.00000 0.00000
49 4PY 0.00000 -0.25757 0.00000 0.15668 0.26794
50 4PZ 0.00000 -0.04404 0.00000 0.19106 0.00049
51 5PX 0.53935 0.00000 -0.45038 0.00000 0.00000
52 5PY 0.00000 0.08516 0.00000 1.23300 -0.51914
53 5PZ 0.00000 0.10859 0.00000 -0.20296 0.06310
54 6D 0 0.00000 0.00440 0.00000 -0.26107 -0.18223
55 6D+1 0.37387 0.00000 0.09586 0.00000 0.00000
56 6D-1 0.00000 0.07060 0.00000 0.04939 -0.06339
57 6D+2 0.00000 0.06305 0.00000 -0.08523 0.41772
58 6D-2 0.05571 0.00000 -0.17574 0.00000 0.00000
41 42 43 44 45
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 3.62807 3.79653 3.89612 3.95926 3.98109
1 1 C 1S 0.00000 0.00000 0.00000 0.00203 0.00000
2 2S 0.00000 0.00000 0.00000 0.28527 0.00000
3 3S 0.00000 0.00000 0.00000 0.22018 0.00000
4 4S 0.00000 0.00000 0.00000 0.50979 0.00000
5 5PX 0.00000 0.00000 -0.02266 0.00000 0.00000
6 5PY -0.69883 0.00000 0.00000 0.00000 0.00082
7 5PZ 0.00000 0.00000 0.00000 -0.06612 0.00000
8 6PX 0.00000 0.00000 -0.11806 0.00000 0.00000
9 6PY 4.87989 0.00000 0.00000 0.00000 1.19152
10 6PZ 0.00000 0.00000 0.00000 -0.24870 0.00000
11 7PX 0.00000 0.00000 -0.14828 0.00000 0.00000
12 7PY 1.21747 0.00000 0.00000 0.00000 0.37081
13 7PZ 0.00000 0.00000 0.00000 -0.20142 0.00000
14 8D 0 0.00000 0.00000 0.00000 -0.20310 0.00000
15 8D+1 0.00000 0.00000 -0.19971 0.00000 0.00000
16 8D-1 -0.36232 0.00000 0.00000 0.00000 -0.11049
17 8D+2 0.00000 0.00000 0.00000 0.00374 0.00000
18 8D-2 0.00000 0.36133 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.01268 0.00000
20 9D+1 0.00000 0.00000 -0.04343 0.00000 0.00000
21 9D-1 -1.24888 0.00000 0.00000 0.00000 -0.38193
22 9D+2 0.00000 0.00000 0.00000 0.06962 0.00000
23 9D-2 0.00000 -0.54466 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.52574 0.00000
25 10F+1 0.00000 0.00000 0.44782 0.00000 0.00000
26 10F-1 -0.33156 0.00000 0.00000 0.00000 0.33872
27 10F+2 0.00000 0.00000 0.00000 0.13509 0.00000
28 10F-2 0.00000 0.66693 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.19257 0.00000 0.00000
30 10F-3 -0.41861 0.00000 0.00000 0.00000 -0.65513
31 2 H 1S -0.38796 0.00000 0.00000 -0.19632 -0.29244
32 2S -3.34567 0.00000 0.00000 -0.13757 -0.76690
33 3S -0.80674 0.00000 0.00000 -0.24289 -0.37507
34 4PX 0.00000 -0.35172 -0.44123 0.00000 0.00000
35 4PY -0.14578 0.00000 0.00000 -0.31225 -0.25372
36 4PZ 0.28955 0.00000 0.00000 -0.27425 0.07559
37 5PX 0.00000 0.55155 0.37470 0.00000 0.00000
38 5PY 1.86233 0.00000 0.00000 0.46018 0.75374
39 5PZ -1.01884 0.00000 0.00000 0.17926 -0.19333
40 6D 0 0.30481 0.00000 0.00000 0.54508 -0.23414
41 6D+1 0.00000 -0.47530 0.61544 0.00000 0.00000
42 6D-1 0.44514 0.00000 0.00000 0.30074 -0.10740
43 6D+2 0.00863 0.00000 0.00000 -0.12964 0.61096
44 6D-2 0.00000 -0.35247 0.13738 0.00000 0.00000
45 3 H 1S 0.38796 0.00000 0.00000 -0.19632 0.29244
46 2S 3.34567 0.00000 0.00000 -0.13757 0.76690
47 3S 0.80674 0.00000 0.00000 -0.24289 0.37507
48 4PX 0.00000 0.35172 -0.44123 0.00000 0.00000
49 4PY -0.14578 0.00000 0.00000 0.31225 -0.25372
50 4PZ -0.28955 0.00000 0.00000 -0.27425 -0.07559
51 5PX 0.00000 -0.55155 0.37470 0.00000 0.00000
52 5PY 1.86233 0.00000 0.00000 -0.46018 0.75374
53 5PZ 1.01884 0.00000 0.00000 0.17926 0.19333
54 6D 0 -0.30481 0.00000 0.00000 0.54508 0.23414
55 6D+1 0.00000 0.47530 0.61544 0.00000 0.00000
56 6D-1 0.44514 0.00000 0.00000 -0.30074 -0.10740
57 6D+2 -0.00863 0.00000 0.00000 -0.12964 -0.61096
58 6D-2 0.00000 -0.35247 -0.13738 0.00000 0.00000
46 47 48 49 50
(B2)--V (A2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 4.14734 4.19881 4.21706 4.26824 4.83622
1 1 C 1S 0.00000 0.00000 0.08338 0.00000 0.17983
2 2S 0.00000 0.00000 -0.27177 0.00000 -0.09004
3 3S 0.00000 0.00000 -0.45824 0.00000 -0.58841
4 4S 0.00000 0.00000 -0.28364 0.00000 0.06234
5 5PX 0.00000 0.00000 0.00000 -0.03015 0.00000
6 5PY -0.00355 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.11809 0.00000 0.07250
8 6PX 0.00000 0.00000 0.00000 -0.54945 0.00000
9 6PY -0.57920 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.07149 0.00000 1.19903
11 7PX 0.00000 0.00000 0.00000 -0.17655 0.00000
12 7PY -0.25248 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.25659 0.00000 0.04662
14 8D 0 0.00000 0.00000 -0.19822 0.00000 -0.37407
15 8D+1 0.00000 0.00000 0.00000 0.18456 0.00000
16 8D-1 -0.21214 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.02866 0.00000 0.17661
18 8D-2 0.00000 0.05899 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.52349 0.00000 -0.64092
20 9D+1 0.00000 0.00000 0.00000 0.27346 0.00000
21 9D-1 -0.16843 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.32903 0.00000 -0.50528
23 9D-2 0.00000 0.50832 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.25005 0.00000 -0.15835
25 10F+1 0.00000 0.00000 0.00000 -0.19381 0.00000
26 10F-1 0.00684 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.19903 0.00000 -0.50350
28 10F-2 0.00000 0.27353 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 -0.05237 0.00000
30 10F-3 0.23134 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.03410 0.00000 0.16057 0.00000 0.10627
32 2S 0.30028 0.00000 0.32085 0.00000 0.07627
33 3S 0.09526 0.00000 0.04564 0.00000 -0.00403
34 4PX 0.00000 0.75200 0.00000 -0.61896 0.00000
35 4PY -0.39958 0.00000 -0.27054 0.00000 -0.28417
36 4PZ -0.51089 0.00000 -0.74170 0.00000 0.12773
37 5PX 0.00000 -0.73303 0.00000 0.70135 0.00000
38 5PY 0.22678 0.00000 0.03248 0.00000 -0.42709
39 5PZ 0.64008 0.00000 0.81470 0.00000 -0.72231
40 6D 0 0.50829 0.00000 -0.16390 0.00000 -0.63737
41 6D+1 0.00000 -0.42507 0.00000 -0.07350 0.00000
42 6D-1 -0.36246 0.00000 -0.39913 0.00000 0.46722
43 6D+2 0.12934 0.00000 -0.08285 0.00000 -0.58781
44 6D-2 0.00000 0.25649 0.00000 -0.64462 0.00000
45 3 H 1S -0.03410 0.00000 0.16057 0.00000 0.10627
46 2S -0.30028 0.00000 0.32085 0.00000 0.07627
47 3S -0.09526 0.00000 0.04564 0.00000 -0.00403
48 4PX 0.00000 -0.75200 0.00000 -0.61896 0.00000
49 4PY -0.39958 0.00000 0.27054 0.00000 0.28417
50 4PZ 0.51089 0.00000 -0.74170 0.00000 0.12773
51 5PX 0.00000 0.73303 0.00000 0.70135 0.00000
52 5PY 0.22678 0.00000 -0.03248 0.00000 0.42709
53 5PZ -0.64008 0.00000 0.81470 0.00000 -0.72231
54 6D 0 -0.50829 0.00000 -0.16390 0.00000 -0.63737
55 6D+1 0.00000 0.42507 0.00000 -0.07350 0.00000
56 6D-1 -0.36246 0.00000 0.39913 0.00000 -0.46722
57 6D+2 -0.12934 0.00000 -0.08285 0.00000 -0.58781
58 6D-2 0.00000 0.25649 0.00000 0.64462 0.00000
51 52 53 54 55
(B2)--V (A2)--V (B1)--V (A1)--V (A1)--V
Eigenvalues -- 5.10499 5.18480 5.25938 5.40548 5.51692
1 1 C 1S 0.00000 0.00000 0.00000 0.45463 0.04673
2 2S 0.00000 0.00000 0.00000 0.83293 -1.18016
3 3S 0.00000 0.00000 0.00000 -0.77676 -1.19355
4 4S 0.00000 0.00000 0.00000 1.13575 -0.96699
5 5PX 0.00000 0.00000 0.14586 0.00000 0.00000
6 5PY -0.80623 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.19921 0.39244
8 6PX 0.00000 0.00000 -1.25804 0.00000 0.00000
9 6PY -1.26677 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 -0.34413 0.11872
11 7PX 0.00000 0.00000 0.05651 0.00000 0.00000
12 7PY -0.31703 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.23911 0.25820
14 8D 0 0.00000 0.00000 0.00000 0.50128 0.25904
15 8D+1 0.00000 0.00000 0.39981 0.00000 0.00000
16 8D-1 -0.02340 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.97523 0.30591
18 8D-2 0.00000 0.87815 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -0.11363 -0.15951
20 9D+1 0.00000 0.00000 0.23937 0.00000 0.00000
21 9D-1 -0.31259 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.44308 -0.22627
23 9D-2 0.00000 0.69248 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.27747 0.55867
25 10F+1 0.00000 0.00000 0.19483 0.00000 0.00000
26 10F-1 0.49761 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.29053 0.75719
28 10F-2 0.00000 -0.83919 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 1.31673 0.00000 0.00000
30 10F-3 -0.25242 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.49244 0.00000 0.00000 0.47141 -0.88598
32 2S 1.44608 0.00000 0.00000 -0.77222 1.49656
33 3S 0.27064 0.00000 0.00000 -0.36853 0.28343
34 4PX 0.00000 -0.34332 0.57078 0.00000 0.00000
35 4PY 0.31320 0.00000 0.00000 -0.84121 0.40331
36 4PZ 0.07619 0.00000 0.00000 0.39023 0.09541
37 5PX 0.00000 -0.57260 0.49248 0.00000 0.00000
38 5PY -1.08778 0.00000 0.00000 0.66711 -1.23924
39 5PZ 0.75796 0.00000 0.00000 -0.23356 0.42393
40 6D 0 -0.06739 0.00000 0.00000 0.00285 0.04359
41 6D+1 0.00000 -0.23416 0.57589 0.00000 0.00000
42 6D-1 -0.83502 0.00000 0.00000 -0.39029 -0.59023
43 6D+2 -0.41609 0.00000 0.00000 -0.05342 -0.60385
44 6D-2 0.00000 0.91032 -0.80381 0.00000 0.00000
45 3 H 1S 0.49244 0.00000 0.00000 0.47141 -0.88598
46 2S -1.44608 0.00000 0.00000 -0.77222 1.49656
47 3S -0.27064 0.00000 0.00000 -0.36853 0.28343
48 4PX 0.00000 0.34332 0.57078 0.00000 0.00000
49 4PY 0.31320 0.00000 0.00000 0.84121 -0.40331
50 4PZ -0.07619 0.00000 0.00000 0.39023 0.09541
51 5PX 0.00000 0.57260 0.49248 0.00000 0.00000
52 5PY -1.08778 0.00000 0.00000 -0.66711 1.23924
53 5PZ -0.75796 0.00000 0.00000 -0.23356 0.42393
54 6D 0 0.06739 0.00000 0.00000 0.00285 0.04359
55 6D+1 0.00000 0.23416 0.57589 0.00000 0.00000
56 6D-1 -0.83502 0.00000 0.00000 0.39029 0.59023
57 6D+2 0.41609 0.00000 0.00000 -0.05342 -0.60385
58 6D-2 0.00000 0.91032 0.80381 0.00000 0.00000
56 57 58
(B2)--V (B2)--V (A1)--V
Eigenvalues -- 5.83342 6.01738 11.37104
1 1 C 1S 0.00000 0.00000 2.09694
2 2S 0.00000 0.00000 10.26703
3 3S 0.00000 0.00000 -2.33845
4 4S 0.00000 0.00000 4.27891
5 5PX 0.00000 0.00000 0.00000
6 5PY 0.13009 -0.47284 0.00000
7 5PZ 0.00000 0.00000 0.12366
8 6PX 0.00000 0.00000 0.00000
9 6PY 5.63289 4.44744 0.00000
10 6PZ 0.00000 0.00000 -3.69709
11 7PX 0.00000 0.00000 0.00000
12 7PY 0.99099 0.22900 0.00000
13 7PZ 0.00000 0.00000 -0.76508
14 8D 0 0.00000 0.00000 -0.30751
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 -1.30072 -0.05447 0.00000
17 8D+2 0.00000 0.00000 -0.97668
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -1.07834
20 9D+1 0.00000 0.00000 0.00000
21 9D-1 -1.63008 -0.38816 0.00000
22 9D+2 0.00000 0.00000 -2.78704
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.53000
25 10F+1 0.00000 0.00000 0.00000
26 10F-1 0.35078 -1.41585 0.00000
27 10F+2 0.00000 0.00000 0.78700
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000
30 10F-3 -0.47970 -1.24777 0.00000
31 2 H 1S -0.22913 -0.65218 -0.12932
32 2S -4.58925 -2.44286 -6.99453
33 3S -0.23243 0.05974 -0.72314
34 4PX 0.00000 0.00000 0.00000
35 4PY 0.93736 0.39328 0.62449
36 4PZ -0.18284 -0.91694 -0.19107
37 5PX 0.00000 0.00000 0.00000
38 5PY 2.00608 0.76162 3.18159
39 5PZ -0.61147 -0.81072 -1.47602
40 6D 0 0.44381 -0.58912 0.28761
41 6D+1 0.00000 0.00000 0.00000
42 6D-1 0.26926 0.72200 0.47628
43 6D+2 0.75363 -0.13970 0.66311
44 6D-2 0.00000 0.00000 0.00000
45 3 H 1S 0.22913 0.65218 -0.12932
46 2S 4.58925 2.44286 -6.99453
47 3S 0.23243 -0.05974 -0.72314
48 4PX 0.00000 0.00000 0.00000
49 4PY 0.93736 0.39328 -0.62449
50 4PZ 0.18284 0.91694 -0.19107
51 5PX 0.00000 0.00000 0.00000
52 5PY 2.00608 0.76162 -3.18159
53 5PZ 0.61147 0.81072 -1.47602
54 6D 0 -0.44381 0.58912 0.28761
55 6D+1 0.00000 0.00000 0.00000
56 6D-1 0.26926 0.72200 -0.47628
57 6D+2 -0.75363 0.13970 0.66311
58 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99495
2 2S -0.10268 0.24025
3 3S 0.01870 0.05494 0.01449
4 4S -0.05510 0.15299 0.03646 0.11535
5 5PX 0.00000 0.00000 0.00000 0.00000 0.10835
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01219 0.03986 0.01156 0.06472 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.15477
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01874 0.06075 0.01740 0.09483 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.12389
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01617 0.04934 0.01360 0.06829 0.00000
14 8D 0 0.00002 -0.00030 0.00000 0.00110 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00137
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00118 -0.00376 -0.00075 -0.00016 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00054 -0.00022 0.00010 0.00218 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00230
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00208 -0.00339 -0.00049 0.00230 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00044 0.00157 0.00037 0.00092 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00021
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00063 0.00233 0.00054 0.00131 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 0.00053
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01577 0.03757 0.00787 0.01096 0.00000
32 2S -0.01607 0.03824 0.00771 0.00589 0.00000
33 3S -0.00089 -0.00160 -0.00093 -0.00965 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00288
35 4PY 0.00166 -0.00339 -0.00070 -0.00094 0.00000
36 4PZ -0.00115 0.00276 0.00066 0.00217 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00674
38 5PY 0.00098 -0.00247 -0.00054 -0.00111 0.00000
39 5PZ -0.00064 0.00278 0.00077 0.00372 0.00000
40 6D 0 0.00008 0.00013 0.00005 0.00033 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00044
42 6D-1 0.00040 -0.00078 -0.00019 -0.00070 0.00000
43 6D+2 0.00031 -0.00033 -0.00005 0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00117
45 3 H 1S -0.01577 0.03757 0.00787 0.01096 0.00000
46 2S -0.01607 0.03824 0.00771 0.00589 0.00000
47 3S -0.00089 -0.00160 -0.00093 -0.00965 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00288
49 4PY -0.00166 0.00339 0.00070 0.00094 0.00000
50 4PZ -0.00115 0.00276 0.00066 0.00217 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00674
52 5PY -0.00098 0.00247 0.00054 0.00111 0.00000
53 5PZ -0.00064 0.00278 0.00077 0.00372 0.00000
54 6D 0 0.00008 0.00013 0.00005 0.00033 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00044
56 6D-1 -0.00040 0.00078 0.00019 0.00070 0.00000
57 6D+2 0.00031 -0.00033 -0.00005 0.00001 0.00000
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32 2S 0.05557 -0.03438 0.00000 0.06546 -0.04844
33 3S 0.01913 -0.01926 0.00000 0.02253 -0.02752
34 4PX 0.00000 0.00000 0.00411 0.00000 0.00000
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43 6D+2 -0.00067 0.00042 0.00000 -0.00078 0.00060
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46 2S -0.05557 -0.03438 0.00000 -0.06546 -0.04844
47 3S -0.01913 -0.01926 0.00000 -0.02253 -0.02752
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53 5PZ -0.00215 0.00476 0.00000 -0.00253 0.00683
54 6D 0 0.00015 0.00057 0.00000 0.00018 0.00081
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56 6D-1 -0.00074 0.00058 0.00000 -0.00088 0.00084
57 6D+2 0.00067 0.00042 0.00000 0.00078 0.00060
58 6D-2 0.00000 0.00000 0.00167 0.00000 0.00000
11 12 13 14 15
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15 8D+1 0.00156 0.00000 0.00000 0.00000 0.00002
16 8D-1 0.00000 -0.00177 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00385 0.00017 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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21 9D-1 0.00000 -0.00208 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00849 0.00033 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10F-1 0.00000 -0.00008 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00011 -0.00002 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00060 0.00000 0.00000 0.00000 0.00001
30 10F-3 0.00000 -0.00032 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.01720 -0.01907 -0.00098 0.00000
32 2S 0.00000 0.02682 -0.03030 -0.00138 0.00000
33 3S 0.00000 0.00923 -0.01813 -0.00062 0.00000
34 4PX 0.00329 0.00000 0.00000 0.00000 0.00004
35 4PY 0.00000 -0.00136 0.00182 0.00009 0.00000
36 4PZ 0.00000 0.00077 0.00142 0.00003 0.00000
37 5PX 0.00771 0.00000 0.00000 0.00000 0.00008
38 5PY 0.00000 -0.00160 0.00046 0.00004 0.00000
39 5PZ 0.00000 0.00104 0.00459 0.00014 0.00000
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41 6D+1 0.00050 0.00000 0.00000 0.00000 0.00001
42 6D-1 0.00000 -0.00036 -0.00059 -0.00001 0.00000
43 6D+2 0.00000 -0.00032 0.00038 0.00002 0.00000
44 6D-2 -0.00134 0.00000 0.00000 0.00000 -0.00001
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46 2S 0.00000 -0.02682 -0.03030 -0.00138 0.00000
47 3S 0.00000 -0.00923 -0.01813 -0.00062 0.00000
48 4PX 0.00329 0.00000 0.00000 0.00000 0.00004
49 4PY 0.00000 -0.00136 -0.00182 -0.00009 0.00000
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51 5PX 0.00771 0.00000 0.00000 0.00000 0.00008
52 5PY 0.00000 -0.00160 -0.00046 -0.00004 0.00000
53 5PZ 0.00000 -0.00104 0.00459 0.00014 0.00000
54 6D 0 0.00000 0.00007 0.00054 0.00002 0.00000
55 6D+1 0.00050 0.00000 0.00000 0.00000 0.00001
56 6D-1 0.00000 -0.00036 0.00059 0.00001 0.00000
57 6D+2 0.00000 0.00032 0.00038 0.00002 0.00000
58 6D-2 0.00134 0.00000 0.00000 0.00000 0.00001
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16 8D-1 0.00023
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
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22 9D+2 0.00000 0.00061 0.00000 0.00058 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00006 0.00000 -0.00003 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 0.00001
30 10F-3 0.00004 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00223 -0.00222 0.00000 -0.00172 0.00000
32 2S -0.00347 -0.00292 0.00000 -0.00244 0.00000
33 3S -0.00119 -0.00106 0.00000 -0.00112 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00006
35 4PY 0.00018 0.00021 0.00000 0.00016 0.00000
36 4PZ -0.00010 0.00001 0.00000 0.00005 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
38 5PY 0.00021 0.00010 0.00000 0.00006 0.00000
39 5PZ -0.00013 0.00020 0.00000 0.00025 0.00000
40 6D 0 0.00001 0.00003 0.00000 0.00003 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
42 6D-1 0.00005 -0.00001 0.00000 -0.00003 0.00000
43 6D+2 0.00004 0.00003 0.00000 0.00003 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00002
45 3 H 1S 0.00223 -0.00222 0.00000 -0.00172 0.00000
46 2S 0.00347 -0.00292 0.00000 -0.00244 0.00000
47 3S 0.00119 -0.00106 0.00000 -0.00112 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00006
49 4PY 0.00018 -0.00021 0.00000 -0.00016 0.00000
50 4PZ 0.00010 0.00001 0.00000 0.00005 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
52 5PY 0.00021 -0.00010 0.00000 -0.00006 0.00000
53 5PZ 0.00013 0.00020 0.00000 0.00025 0.00000
54 6D 0 -0.00001 0.00003 0.00000 0.00003 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
56 6D-1 0.00005 0.00001 0.00000 0.00003 0.00000
57 6D+2 -0.00004 0.00003 0.00000 0.00003 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00002
21 22 23 24 25
21 9D-1 0.00032
22 9D+2 0.00000 0.00116
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00004 0.00000 0.00001
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00008 0.00000 0.00002 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 0.00005 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00263 -0.00376 0.00000 0.00030 0.00000
32 2S -0.00410 -0.00515 0.00000 0.00033 0.00000
33 3S -0.00141 -0.00213 0.00000 0.00003 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
35 4PY 0.00021 0.00035 0.00000 -0.00003 0.00000
36 4PZ -0.00012 0.00006 0.00000 0.00002 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
38 5PY 0.00024 0.00015 0.00000 -0.00002 0.00000
39 5PZ -0.00016 0.00045 0.00000 0.00001 0.00000
40 6D 0 0.00001 0.00006 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00005 -0.00004 0.00000 0.00000 0.00000
43 6D+2 0.00005 0.00006 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00263 -0.00376 0.00000 0.00030 0.00000
46 2S 0.00410 -0.00515 0.00000 0.00033 0.00000
47 3S 0.00141 -0.00213 0.00000 0.00003 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
49 4PY 0.00021 -0.00035 0.00000 0.00003 0.00000
50 4PZ 0.00012 0.00006 0.00000 0.00002 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
52 5PY 0.00024 -0.00015 0.00000 0.00002 0.00000
53 5PZ 0.00016 0.00045 0.00000 0.00001 0.00000
54 6D 0 -0.00001 0.00006 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00005 0.00004 0.00000 0.00000 0.00000
57 6D+2 -0.00005 0.00006 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00002
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 0.00001
31 2 H 1S -0.00011 0.00049 0.00000 0.00000 -0.00040
32 2S -0.00016 0.00055 0.00000 0.00000 -0.00062
33 3S -0.00006 0.00007 0.00000 0.00000 -0.00022
34 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
35 4PY 0.00001 -0.00004 0.00000 0.00000 0.00003
36 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00002
37 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
38 5PY 0.00001 -0.00003 0.00000 0.00000 0.00004
39 5PZ -0.00001 0.00001 0.00000 0.00000 -0.00002
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00001
43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00001
44 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
45 3 H 1S 0.00011 0.00049 0.00000 0.00000 0.00040
46 2S 0.00016 0.00055 0.00000 0.00000 0.00062
47 3S 0.00006 0.00007 0.00000 0.00000 0.00022
48 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
49 4PY 0.00001 0.00004 0.00000 0.00000 0.00003
50 4PZ 0.00000 0.00002 0.00000 0.00000 0.00002
51 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
52 5PY 0.00001 0.00003 0.00000 0.00000 0.00004
53 5PZ 0.00001 0.00001 0.00000 0.00000 0.00002
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 0.00001 0.00000 0.00000 0.00001
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001
58 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
31 32 33 34 35
31 2 H 1S 0.03700
32 2S 0.05324 0.07797
33 3S 0.01766 0.02682 0.01042
34 4PX 0.00000 0.00000 0.00000 0.00008
35 4PY -0.00313 -0.00447 -0.00149 0.00000 0.00027
36 4PZ 0.00111 0.00154 0.00031 0.00000 -0.00009
37 5PX 0.00000 0.00000 0.00000 0.00018 0.00000
38 5PY -0.00275 -0.00403 -0.00129 0.00000 0.00023
39 5PZ 0.00033 0.00047 -0.00026 0.00000 -0.00001
40 6D 0 -0.00025 -0.00038 -0.00017 0.00000 0.00002
41 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
42 6D-1 -0.00042 -0.00062 -0.00014 0.00000 0.00003
43 6D+2 -0.00061 -0.00091 -0.00032 0.00000 0.00005
44 6D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
45 3 H 1S -0.00638 -0.01441 -0.00563 0.00000 0.00030
46 2S -0.01441 -0.02752 -0.00948 0.00000 0.00087
47 3S -0.00563 -0.00948 -0.00207 0.00000 0.00035
48 4PX 0.00000 0.00000 0.00000 0.00008 0.00000
49 4PY -0.00030 -0.00087 -0.00035 0.00000 0.00000
50 4PZ -0.00084 -0.00151 -0.00074 0.00000 0.00007
51 5PX 0.00000 0.00000 0.00000 0.00018 0.00000
52 5PY -0.00129 -0.00227 -0.00087 0.00000 0.00009
53 5PZ -0.00229 -0.00362 -0.00166 0.00000 0.00020
54 6D 0 -0.00007 -0.00009 -0.00007 0.00000 0.00001
55 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
56 6D-1 -0.00048 -0.00079 -0.00035 0.00000 0.00004
57 6D+2 0.00020 0.00036 0.00012 0.00000 -0.00001
58 6D-2 0.00000 0.00000 0.00000 0.00003 0.00000
36 37 38 39 40
36 4PZ 0.00009
37 5PX 0.00000 0.00042
38 5PY -0.00011 0.00000 0.00023
39 5PZ 0.00014 0.00000 -0.00010 0.00032
40 6D 0 0.00000 0.00000 0.00001 0.00002 0.00000
41 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000
42 6D-1 -0.00003 0.00000 0.00004 -0.00006 0.00000
43 6D+2 -0.00002 0.00000 0.00005 0.00000 0.00000
44 6D-2 0.00000 -0.00007 0.00000 0.00000 0.00000
45 3 H 1S -0.00084 0.00000 0.00129 -0.00229 -0.00007
46 2S -0.00151 0.00000 0.00227 -0.00362 -0.00009
47 3S -0.00074 0.00000 0.00087 -0.00166 -0.00007
48 4PX 0.00000 0.00018 0.00000 0.00000 0.00000
49 4PY -0.00007 0.00000 0.00009 -0.00020 -0.00001
50 4PZ 0.00000 0.00000 0.00007 0.00002 0.00001
51 5PX 0.00000 0.00042 0.00000 0.00000 0.00000
52 5PY -0.00007 0.00000 0.00015 -0.00014 0.00000
53 5PZ 0.00002 0.00000 0.00014 0.00017 0.00003
54 6D 0 0.00001 0.00000 0.00000 0.00003 0.00000
55 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000
56 6D-1 -0.00001 0.00000 0.00004 0.00000 0.00001
57 6D+2 0.00002 0.00000 -0.00003 0.00004 0.00000
58 6D-2 0.00000 0.00007 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 0.00001 0.00001
44 6D-2 0.00000 0.00000 0.00000 0.00001
45 3 H 1S 0.00000 0.00048 0.00020 0.00000 0.03700
46 2S 0.00000 0.00079 0.00036 0.00000 0.05324
47 3S 0.00000 0.00035 0.00012 0.00000 0.01766
48 4PX 0.00001 0.00000 0.00000 -0.00003 0.00000
49 4PY 0.00000 0.00004 0.00001 0.00000 0.00313
50 4PZ 0.00000 0.00001 0.00002 0.00000 0.00111
51 5PX 0.00003 0.00000 0.00000 -0.00007 0.00000
52 5PY 0.00000 0.00004 0.00003 0.00000 0.00275
53 5PZ 0.00000 0.00000 0.00004 0.00000 0.00033
54 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00025
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00001 0.00000 0.00042
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00061
58 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
46 47 48 49 50
46 2S 0.07797
47 3S 0.02682 0.01042
48 4PX 0.00000 0.00000 0.00008
49 4PY 0.00447 0.00149 0.00000 0.00027
50 4PZ 0.00154 0.00031 0.00000 0.00009 0.00009
51 5PX 0.00000 0.00000 0.00018 0.00000 0.00000
52 5PY 0.00403 0.00129 0.00000 0.00023 0.00011
53 5PZ 0.00047 -0.00026 0.00000 0.00001 0.00014
54 6D 0 -0.00038 -0.00017 0.00000 -0.00002 0.00000
55 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
56 6D-1 0.00062 0.00014 0.00000 0.00003 0.00003
57 6D+2 -0.00091 -0.00032 0.00000 -0.00005 -0.00002
58 6D-2 0.00000 0.00000 0.00003 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00042
52 5PY 0.00000 0.00023
53 5PZ 0.00000 0.00010 0.00032
54 6D 0 0.00000 -0.00001 0.00002 0.00000
55 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00004 0.00006 0.00000 0.00000
57 6D+2 0.00000 -0.00005 0.00000 0.00000 0.00000
58 6D-2 0.00007 0.00000 0.00000 0.00000 0.00000
56 57 58
56 6D-1 0.00001
57 6D+2 -0.00001 0.00001
58 6D-2 0.00000 0.00000 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98848
2 2S -0.08376 0.18496
3 3S 0.02364 0.04052 0.01073
4 4S -0.03361 0.09020 0.02008 0.04404
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.01173 -0.03006 -0.00667 -0.01467 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.01571 -0.03992 -0.00885 -0.01948 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00719 -0.01893 -0.00421 -0.00924 0.00000
14 8D 0 0.00068 -0.00222 -0.00050 -0.00109 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 0.00207 -0.00635 -0.00143 -0.00310 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00175 -0.00376 -0.00082 -0.00183 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 0.00416 -0.00948 -0.00208 -0.00462 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00035 0.00133 0.00030 0.00065 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00054 0.00206 0.00047 0.00101 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 0.00000 0.00000
31 2 H 1S -0.01966 0.04896 0.01084 0.02389 0.00000
32 2S -0.02282 0.05797 0.01285 0.02830 0.00000
33 3S -0.00557 0.01208 0.00264 0.00589 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00204 -0.00449 -0.00098 -0.00219 0.00000
36 4PZ -0.00072 0.00149 0.00032 0.00073 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00103 -0.00263 -0.00058 -0.00128 0.00000
39 5PZ 0.00061 -0.00087 -0.00018 -0.00042 0.00000
40 6D 0 0.00022 -0.00028 -0.00006 -0.00014 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00023 -0.00028 -0.00006 -0.00014 0.00000
43 6D+2 0.00040 -0.00058 -0.00012 -0.00028 0.00000
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46 2S -0.02282 0.05797 0.01285 0.02830 0.00000
47 3S -0.00557 0.01208 0.00264 0.00589 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00103 0.00263 0.00058 0.00128 0.00000
53 5PZ 0.00061 -0.00087 -0.00018 -0.00042 0.00000
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55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00023 0.00028 0.00006 0.00014 0.00000
57 6D+2 0.00040 -0.00058 -0.00012 -0.00028 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.05856
7 5PZ 0.00000 0.00489
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.06898 0.00000 0.00000 0.08125
10 6PZ 0.00000 0.00649 0.00000 0.00000 0.00862
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.02826 0.00000 0.00000 0.03329 0.00000
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.00366 0.00000 0.00000 -0.00431 0.00000
17 8D+2 0.00000 0.00103 0.00000 0.00000 0.00137
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00061 0.00000 0.00000 0.00081
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00432 0.00000 0.00000 -0.00509 0.00000
22 9D+2 0.00000 0.00154 0.00000 0.00000 0.00205
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00017 0.00000 0.00000 -0.00020 0.00000
27 10F+2 0.00000 -0.00034 0.00000 0.00000 -0.00045
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 -0.00066 0.00000 0.00000 -0.00078 0.00000
31 2 H 1S 0.03564 -0.00796 0.00000 0.04198 -0.01057
32 2S 0.05557 -0.00943 0.00000 0.06546 -0.01252
33 3S 0.01913 -0.00196 0.00000 0.02253 -0.00261
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00281 0.00073 0.00000 -0.00331 0.00097
36 4PZ 0.00160 -0.00024 0.00000 0.00189 -0.00032
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00332 0.00043 0.00000 -0.00391 0.00057
39 5PZ 0.00215 0.00014 0.00000 0.00253 0.00019
40 6D 0 -0.00015 0.00005 0.00000 -0.00018 0.00006
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00074 0.00005 0.00000 -0.00088 0.00006
43 6D+2 -0.00067 0.00009 0.00000 -0.00078 0.00013
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.03564 -0.00796 0.00000 -0.04198 -0.01057
46 2S -0.05557 -0.00943 0.00000 -0.06546 -0.01252
47 3S -0.01913 -0.00196 0.00000 -0.02253 -0.00261
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00281 -0.00073 0.00000 -0.00331 -0.00097
50 4PZ -0.00160 -0.00024 0.00000 -0.00189 -0.00032
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00332 -0.00043 0.00000 -0.00391 -0.00057
53 5PZ -0.00215 0.00014 0.00000 -0.00253 0.00019
54 6D 0 0.00015 0.00005 0.00000 0.00018 0.00006
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00074 -0.00005 0.00000 -0.00088 -0.00006
57 6D+2 0.00067 0.00009 0.00000 0.00078 0.00013
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.01364
13 7PZ 0.00000 0.00000 0.00194
14 8D 0 0.00000 0.00000 0.00023 0.00003
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.00177 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00065 0.00008 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00038 0.00005 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.00208 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00097 0.00011 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.00014 -0.00002 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.00008 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00021 -0.00002 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 -0.00032 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.01720 -0.00501 -0.00059 0.00000
32 2S 0.00000 0.02682 -0.00594 -0.00070 0.00000
33 3S 0.00000 0.00923 -0.00124 -0.00015 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.00136 0.00046 0.00005 0.00000
36 4PZ 0.00000 0.00077 -0.00015 -0.00002 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 -0.00160 0.00027 0.00003 0.00000
39 5PZ 0.00000 0.00104 0.00009 0.00001 0.00000
40 6D 0 0.00000 -0.00007 0.00003 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00036 0.00003 0.00000 0.00000
43 6D+2 0.00000 -0.00032 0.00006 0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 -0.01720 -0.00501 -0.00059 0.00000
46 2S 0.00000 -0.02682 -0.00594 -0.00070 0.00000
47 3S 0.00000 -0.00923 -0.00124 -0.00015 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 -0.00136 -0.00046 -0.00005 0.00000
50 4PZ 0.00000 -0.00077 -0.00015 -0.00002 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.00160 -0.00027 -0.00003 0.00000
53 5PZ 0.00000 -0.00104 0.00009 0.00001 0.00000
54 6D 0 0.00000 0.00007 0.00003 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 -0.00036 -0.00003 0.00000 0.00000
57 6D+2 0.00000 0.00032 0.00006 0.00001 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00023
17 8D+2 0.00000 0.00022
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00013 0.00000 0.00008
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00027 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00033 0.00000 0.00019 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00005 0.00000 -0.00003 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00007 0.00000 -0.00004 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 0.00004 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00223 -0.00168 0.00000 -0.00099 0.00000
32 2S -0.00347 -0.00199 0.00000 -0.00118 0.00000
33 3S -0.00119 -0.00041 0.00000 -0.00025 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00018 0.00015 0.00000 0.00009 0.00000
36 4PZ -0.00010 -0.00005 0.00000 -0.00003 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00021 0.00009 0.00000 0.00005 0.00000
39 5PZ -0.00013 0.00003 0.00000 0.00002 0.00000
40 6D 0 0.00001 0.00001 0.00000 0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00005 0.00001 0.00000 0.00001 0.00000
43 6D+2 0.00004 0.00002 0.00000 0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00223 -0.00168 0.00000 -0.00099 0.00000
46 2S 0.00347 -0.00199 0.00000 -0.00118 0.00000
47 3S 0.00119 -0.00041 0.00000 -0.00025 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00018 -0.00015 0.00000 -0.00009 0.00000
50 4PZ 0.00010 -0.00005 0.00000 -0.00003 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00021 -0.00009 0.00000 -0.00005 0.00000
53 5PZ 0.00013 0.00003 0.00000 0.00002 0.00000
54 6D 0 -0.00001 0.00001 0.00000 0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00005 -0.00001 0.00000 -0.00001 0.00000
57 6D+2 -0.00004 0.00002 0.00000 0.00001 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00032
22 9D+2 0.00000 0.00049
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00007 0.00000 0.00001
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00011 0.00000 0.00001 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 0.00005 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00263 -0.00251 0.00000 0.00035 0.00000
32 2S -0.00410 -0.00297 0.00000 0.00042 0.00000
33 3S -0.00141 -0.00062 0.00000 0.00009 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00021 0.00023 0.00000 -0.00003 0.00000
36 4PZ -0.00012 -0.00008 0.00000 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00024 0.00013 0.00000 -0.00002 0.00000
39 5PZ -0.00016 0.00004 0.00000 -0.00001 0.00000
40 6D 0 0.00001 0.00001 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00005 0.00001 0.00000 0.00000 0.00000
43 6D+2 0.00005 0.00003 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00263 -0.00251 0.00000 0.00035 0.00000
46 2S 0.00410 -0.00297 0.00000 0.00042 0.00000
47 3S 0.00141 -0.00062 0.00000 0.00009 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00021 -0.00023 0.00000 0.00003 0.00000
50 4PZ 0.00012 -0.00008 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00024 -0.00013 0.00000 0.00002 0.00000
53 5PZ 0.00016 0.00004 0.00000 -0.00001 0.00000
54 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00005 -0.00001 0.00000 0.00000 0.00000
57 6D+2 -0.00005 0.00003 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00002
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 0.00001
31 2 H 1S -0.00011 0.00055 0.00000 0.00000 -0.00040
32 2S -0.00016 0.00065 0.00000 0.00000 -0.00062
33 3S -0.00006 0.00013 0.00000 0.00000 -0.00022
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00001 -0.00005 0.00000 0.00000 0.00003
36 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00002
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00001 -0.00003 0.00000 0.00000 0.00004
39 5PZ -0.00001 -0.00001 0.00000 0.00000 -0.00002
40 6D 0 0.00000 0.00000 0.00000 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 0.00001
43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00001
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00011 0.00055 0.00000 0.00000 0.00040
46 2S 0.00016 0.00065 0.00000 0.00000 0.00062
47 3S 0.00006 0.00013 0.00000 0.00000 0.00022
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00001 0.00005 0.00000 0.00000 0.00003
50 4PZ 0.00000 0.00002 0.00000 0.00000 0.00002
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00001 0.00003 0.00000 0.00000 0.00004
53 5PZ 0.00001 -0.00001 0.00000 0.00000 0.00002
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 0.00001
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03466
32 2S 0.04918 0.07092
33 3S 0.01484 0.02194 0.00704
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00290 -0.00408 -0.00121 0.00000 0.00024
36 4PZ 0.00137 0.00199 0.00062 0.00000 -0.00011
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00272 -0.00397 -0.00126 0.00000 0.00022
39 5PZ 0.00108 0.00177 0.00065 0.00000 -0.00008
40 6D 0 -0.00017 -0.00023 -0.00007 0.00000 0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00053 -0.00079 -0.00026 0.00000 0.00004
43 6D+2 -0.00056 -0.00081 -0.00026 0.00000 0.00005
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00873 -0.01847 -0.00844 0.00000 0.00052
46 2S -0.01847 -0.03456 -0.01437 0.00000 0.00126
47 3S -0.00844 -0.01437 -0.00546 0.00000 0.00063
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00052 -0.00126 -0.00063 0.00000 0.00003
50 4PZ -0.00058 -0.00106 -0.00043 0.00000 0.00004
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00132 -0.00232 -0.00091 0.00000 0.00010
53 5PZ -0.00154 -0.00231 -0.00076 0.00000 0.00012
54 6D 0 0.00002 0.00005 0.00003 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00038 -0.00062 -0.00022 0.00000 0.00003
57 6D+2 0.00025 0.00045 0.00018 0.00000 -0.00002
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00006
37 5PX 0.00000 0.00000
38 5PY -0.00011 0.00000 0.00023
39 5PZ 0.00005 0.00000 -0.00011 0.00008
40 6D 0 -0.00001 0.00000 0.00001 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00002 0.00000 0.00005 -0.00003 0.00000
43 6D+2 -0.00002 0.00000 0.00005 -0.00002 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00058 0.00000 0.00132 -0.00154 0.00002
46 2S -0.00106 0.00000 0.00232 -0.00231 0.00005
47 3S -0.00043 0.00000 0.00091 -0.00076 0.00003
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00004 0.00000 0.00010 -0.00012 0.00000
50 4PZ -0.00003 0.00000 0.00007 -0.00007 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00007 0.00000 0.00015 -0.00013 0.00000
53 5PZ -0.00007 0.00000 0.00013 -0.00007 0.00001
54 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00002 0.00000 0.00004 -0.00003 0.00000
57 6D+2 0.00001 0.00000 -0.00003 0.00003 0.00000
58 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 0.00001 0.00001
44 6D-2 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00038 0.00025 0.00000 0.03466
46 2S 0.00000 0.00062 0.00045 0.00000 0.04918
47 3S 0.00000 0.00022 0.00018 0.00000 0.01484
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00003 0.00002 0.00000 0.00290
50 4PZ 0.00000 0.00002 0.00001 0.00000 0.00137
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00004 0.00003 0.00000 0.00272
53 5PZ 0.00000 0.00003 0.00003 0.00000 0.00108
54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00017
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00001 0.00001 0.00000 0.00053
57 6D+2 0.00000 -0.00001 -0.00001 0.00000 -0.00056
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 2S 0.07092
47 3S 0.02194 0.00704
48 4PX 0.00000 0.00000 0.00000
49 4PY 0.00408 0.00121 0.00000 0.00024
50 4PZ 0.00199 0.00062 0.00000 0.00011 0.00006
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00397 0.00126 0.00000 0.00022 0.00011
53 5PZ 0.00177 0.00065 0.00000 0.00008 0.00005
54 6D 0 -0.00023 -0.00007 0.00000 -0.00001 -0.00001
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00079 0.00026 0.00000 0.00004 0.00002
57 6D+2 -0.00081 -0.00026 0.00000 -0.00005 -0.00002
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00000
52 5PY 0.00000 0.00023
53 5PZ 0.00000 0.00011 0.00008
54 6D 0 0.00000 -0.00001 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00005 0.00003 0.00000 0.00000
57 6D+2 0.00000 -0.00005 -0.00002 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58
56 6D-1 0.00001
57 6D+2 -0.00001 0.00001
58 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.98343
2 2S -0.01927 0.42521
3 3S 0.02189 0.07304 0.02523
4 4S -0.01309 0.20302 0.03029 0.15938
5 5PX 0.00000 0.00000 0.00000 0.00000 0.10835
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 0.09465
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 0.02749
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 0.00000 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 0.00000
18 8D-2 0.00000 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 0.00000 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 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00036 0.02084 0.00198 0.00921 0.00000
32 2S -0.00304 0.04778 0.00627 0.01989 0.00000
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57 6D+2 -0.00005 0.00010 0.00004 0.00001 0.00000
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6 7 8 9 10
6 5PY 0.11712
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52 5PY 0.00130 0.00017 0.00000 0.00126 0.00037
53 5PZ 0.00069 0.00054 0.00000 0.00132 0.00237
54 6D 0 0.00001 0.00009 0.00000 -0.00002 0.00013
55 6D+1 0.00000 0.00000 0.00006 0.00000 0.00000
56 6D-1 0.00034 0.00002 0.00000 0.00017 0.00012
57 6D+2 0.00024 0.00008 0.00000 0.00000 0.00007
58 6D-2 0.00000 0.00000 0.00039 0.00000 0.00000
11 12 13 14 15
11 7PX 0.14167
12 7PY 0.00000 0.02728
13 7PZ 0.00000 0.00000 0.08817
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55 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 -0.00001 0.00003 0.00000 0.00000
57 6D+2 0.00000 -0.00003 0.00001 0.00000 0.00000
58 6D-2 0.00010 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.00056
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00038
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
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22 9D+2 0.00000 0.00050 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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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 0.00069 0.00071 0.00000 0.00035 0.00000
32 2S 0.00065 0.00054 0.00000 0.00039 0.00000
33 3S 0.00003 0.00002 0.00000 0.00004 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
35 4PY 0.00008 0.00007 0.00000 -0.00002 0.00000
36 4PZ -0.00001 0.00001 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003
38 5PY 0.00004 0.00000 0.00000 -0.00002 0.00000
39 5PZ -0.00004 -0.00002 0.00000 -0.00009 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00001 0.00000 0.00000 -0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00069 0.00071 0.00000 0.00035 0.00000
46 2S 0.00065 0.00054 0.00000 0.00039 0.00000
47 3S 0.00003 0.00002 0.00000 0.00004 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
49 4PY 0.00008 0.00007 0.00000 -0.00002 0.00000
50 4PZ -0.00001 0.00001 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003
52 5PY 0.00004 0.00000 0.00000 -0.00002 0.00000
53 5PZ -0.00004 -0.00002 0.00000 -0.00009 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 -0.00001 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00001 0.00000 0.00000 -0.00001 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00064
22 9D+2 0.00000 0.00164
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00002
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00155 0.00217 0.00000 0.00011 0.00000
32 2S 0.00205 0.00239 0.00000 0.00004 0.00000
33 3S 0.00019 0.00021 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00005 -0.00002 0.00000 0.00001 0.00000
36 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00003 -0.00006 0.00000 0.00000 0.00000
39 5PZ -0.00014 -0.00007 0.00000 0.00000 0.00000
40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00001 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 0.00155 0.00217 0.00000 0.00011 0.00000
46 2S 0.00205 0.00239 0.00000 0.00004 0.00000
47 3S 0.00019 0.00021 0.00000 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00005 -0.00002 0.00000 0.00001 0.00000
50 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00003 -0.00006 0.00000 0.00000 0.00000
53 5PZ -0.00014 -0.00007 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
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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
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00005
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 0.00001
31 2 H 1S 0.00001 0.00024 0.00000 0.00000 0.00018
32 2S 0.00000 0.00008 0.00000 0.00000 0.00008
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00002 0.00000 0.00000 0.00000
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37 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
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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 0.00001 0.00024 0.00000 0.00000 0.00018
46 2S 0.00000 0.00008 0.00000 0.00000 0.00008
47 3S 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00002 0.00000 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
51 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
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
31 32 33 34 35
31 2 H 1S 0.07166
32 2S 0.07234 0.14889
33 3S 0.01214 0.03847 0.01746
34 4PX 0.00000 0.00000 0.00000 0.00008
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00051
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00028
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 -0.00061 -0.00138 0.00000 0.00000
46 2S -0.00061 -0.00622 -0.00624 0.00000 -0.00006
47 3S -0.00138 -0.00624 -0.00365 0.00000 -0.00005
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 -0.00006 -0.00005 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 -0.00011 -0.00080 -0.00041 0.00000 -0.00001
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 -0.00003 -0.00001 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00014
37 5PX 0.00000 0.00042
38 5PY 0.00000 0.00000 0.00045
39 5PZ 0.00012 0.00000 0.00000 0.00041
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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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 0.00000 -0.00011 0.00000 0.00000
46 2S 0.00000 0.00000 -0.00080 0.00000 0.00000
47 3S 0.00000 0.00000 -0.00041 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 -0.00009 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00001 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
41 42 43 44 45
41 6D+1 0.00000
42 6D-1 0.00000 0.00002
43 6D+2 0.00000 0.00000 0.00002
44 6D-2 0.00000 0.00000 0.00000 0.00001
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07166
46 2S 0.00000 0.00000 -0.00003 0.00000 0.07234
47 3S 0.00000 0.00000 -0.00001 0.00000 0.01214
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
46 47 48 49 50
46 2S 0.14889
47 3S 0.03847 0.01746
48 4PX 0.00000 0.00000 0.00008
49 4PY 0.00000 0.00000 0.00000 0.00051
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00014
51 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00028 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00012
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
51 52 53 54 55
51 5PX 0.00042
52 5PY 0.00000 0.00045
53 5PZ 0.00000 0.00000 0.00041
54 6D 0 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
56 57 58
56 6D-1 0.00002
57 6D+2 0.00000 0.00002
58 6D-2 0.00000 0.00000 0.00001
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96409 0.98233 0.98176 0.00057
2 2S 0.84121 0.45950 0.38171 0.07778
3 3S 0.17018 0.09272 0.07746 0.01525
4 4S 0.43520 0.25412 0.18109 0.07303
5 5PX 0.23368 0.23368 0.00000 0.23368
6 5PY 0.29086 0.14543 0.14543 0.00000
7 5PZ 0.21912 0.20660 0.01252 0.19407
8 6PX 0.44606 0.44606 0.00000 0.44606
9 6PY 0.52439 0.26220 0.26220 0.00000
10 6PZ 0.43064 0.40502 0.02562 0.37941
11 7PX 0.29665 0.29665 0.00000 0.29665
12 7PY 0.18232 0.09116 0.09116 0.00000
13 7PZ 0.23389 0.22374 0.01015 0.21358
14 8D 0 0.00057 0.00038 0.00019 0.00019
15 8D+1 0.00001 0.00001 0.00000 0.00001
16 8D-1 0.00366 0.00183 0.00183 0.00000
17 8D+2 0.00371 0.00218 0.00153 0.00065
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00176 0.00117 0.00059 0.00059
20 9D+1 -0.00002 -0.00002 0.00000 -0.00002
21 9D-1 0.00826 0.00413 0.00413 0.00000
22 9D+2 0.01137 0.00720 0.00417 0.00303
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00031 0.00014 0.00017 -0.00003
25 10F+1 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00003 0.00002 0.00002 0.00000
27 10F+2 0.00073 0.00034 0.00039 -0.00005
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00002 -0.00002 0.00000 -0.00002
30 10F-3 0.00055 0.00028 0.00028 0.00000
31 2 H 1S 0.25710 0.13204 0.12506 0.00698
32 2S 0.46686 0.23769 0.22917 0.00852
33 3S 0.09094 0.04444 0.04650 -0.00206
34 4PX 0.00149 0.00149 0.00000 0.00149
35 4PY 0.00640 0.00330 0.00310 0.00020
36 4PZ 0.00211 0.00138 0.00072 0.00066
37 5PX 0.00952 0.00952 0.00000 0.00952
38 5PY 0.00551 0.00276 0.00276 0.00000
39 5PZ 0.00816 0.00715 0.00101 0.00614
40 6D 0 0.00022 0.00020 0.00002 0.00018
41 6D+1 0.00011 0.00011 0.00000 0.00011
42 6D-1 0.00081 0.00054 0.00027 0.00027
43 6D+2 0.00045 0.00025 0.00019 0.00006
44 6D-2 0.00070 0.00070 0.00000 0.00070
45 3 H 1S 0.25710 0.13204 0.12506 0.00698
46 2S 0.46686 0.23769 0.22917 0.00852
47 3S 0.09094 0.04444 0.04650 -0.00206
48 4PX 0.00149 0.00149 0.00000 0.00149
49 4PY 0.00640 0.00330 0.00310 0.00020
50 4PZ 0.00211 0.00138 0.00072 0.00066
51 5PX 0.00952 0.00952 0.00000 0.00952
52 5PY 0.00551 0.00276 0.00276 0.00000
53 5PZ 0.00816 0.00715 0.00101 0.00614
54 6D 0 0.00022 0.00020 0.00002 0.00018
55 6D+1 0.00011 0.00011 0.00000 0.00011
56 6D-1 0.00081 0.00054 0.00027 0.00027
57 6D+2 0.00045 0.00025 0.00019 0.00006
58 6D-2 0.00070 0.00070 0.00000 0.00070
Condensed to atoms (all electrons):
1 2 3
1 C 5.513666 0.392774 0.392774
2 H 0.392774 0.486965 -0.029346
3 H 0.392774 -0.029346 0.486965
Atomic-Atomic Spin Densities.
1 2 3
1 C 1.939345 -0.002451 -0.002451
2 H -0.002451 0.029459 0.005771
3 H -0.002451 0.005771 0.029459
Mulliken charges and spin densities:
1 2
1 C -0.299214 1.934443
2 H 0.149607 0.032779
3 H 0.149607 0.032779
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 24.1458
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.5738 Tot= 0.5738
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.1634 YY= -5.8640 ZZ= -7.6558
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.9357 YY= 1.3637 ZZ= -0.4281
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8985 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3193 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.9450 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.7326 YYYY= -13.2078 ZZZZ= -10.2228 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.4179 XXZZ= -3.3419 YYZZ= -4.0940
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 6.140519694204D+00 E-N=-1.027659313875D+02 KE= 3.888380732146D+01
Symmetry A1 KE= 3.577992683087D+01
Symmetry A2 KE=-6.623761233820D-22
Symmetry B1 KE= 1.146242074614D+00
Symmetry B2 KE= 1.957638415981D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.266198 16.029488
2 (A1)--O -0.940591 1.245506
3 (B2)--O -0.624207 0.978819
4 (A1)--O -0.447404 1.229939
5 (B1)--O -0.401928 1.146242
6 (A1)--V 0.157036 0.453273
7 (B2)--V 0.209034 0.411361
8 (A1)--V 0.385526 0.689727
9 (B2)--V 0.411878 0.574878
10 (B1)--V 0.435145 0.953081
11 (A1)--V 0.448052 0.989617
12 (A1)--V 0.605075 1.487407
13 (B2)--V 0.669208 1.507257
14 (A2)--V 0.709850 0.997628
15 (A1)--V 0.787462 1.072274
16 (B1)--V 0.794764 1.075436
17 (B2)--V 0.977927 1.216190
18 (A1)--V 1.063989 1.323730
19 (B1)--V 1.143899 1.362677
20 (B2)--V 1.232916 1.511872
21 (A2)--V 1.318036 1.478070
22 (A1)--V 1.399461 1.728520
23 (B2)--V 1.506204 2.183443
24 (A1)--V 1.813844 3.299214
25 (B1)--V 2.328059 5.068033
26 (A1)--V 2.346667 4.322278
27 (B2)--V 2.372602 3.427578
28 (A1)--V 2.446781 4.283533
29 (B2)--V 2.811802 4.292681
30 (A2)--V 2.876259 3.569552
31 (B1)--V 2.877640 3.325916
32 (A1)--V 2.899520 3.365633
33 (B2)--V 3.064796 3.900688
34 (B1)--V 3.087727 3.828658
35 (A1)--V 3.139630 4.051479
36 (A2)--V 3.208995 3.880161
37 (A1)--V 3.231885 4.339669
38 (B1)--V 3.280352 4.201475
39 (B2)--V 3.353678 4.272520
40 (A1)--V 3.565270 4.311383
41 (B2)--V 3.628065 4.689315
42 (A2)--V 3.796528 4.265246
43 (B1)--V 3.896121 4.304237
44 (A1)--V 3.959261 4.398209
45 (B2)--V 3.981087 4.409116
46 (B2)--V 4.147336 4.578971
47 (A2)--V 4.198810 4.662248
48 (A1)--V 4.217057 4.907231
49 (B1)--V 4.268240 4.689740
50 (A1)--V 4.836219 5.681943
51 (B2)--V 5.104987 6.216554
52 (A2)--V 5.184801 5.839511
53 (B1)--V 5.259380 5.775155
54 (A1)--V 5.405475 7.965560
55 (A1)--V 5.516925 6.599516
56 (B2)--V 5.833422 6.864276
57 (B2)--V 6.017378 6.795674
58 (A1)--V 11.371039 26.028649
Total kinetic energy from orbitals= 4.125998803032D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.39981 224.72879 80.18882 74.96146
2 H(1) 0.01257 28.09521 10.02507 9.37155
3 H(1) 0.01257 28.09521 10.02507 9.37155
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.692332 -1.080503 0.388172
2 Atom -0.052049 0.094014 -0.041965
3 Atom -0.052049 0.094014 -0.041965
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.079664
3 Atom 0.000000 0.000000 0.079664
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.0805 -144.993 -51.737 -48.365 0.0000 1.0000 0.0000
1 C(13) Bbb 0.3882 52.089 18.587 17.375 0.0000 0.0000 1.0000
Bcc 0.6923 92.904 33.151 30.990 1.0000 0.0000 0.0000
Baa -0.0787 -41.995 -14.985 -14.008 0.0000 0.4188 0.9081
2 H(1) Bbb -0.0520 -27.771 -9.909 -9.263 1.0000 0.0000 0.0000
Bcc 0.1308 69.766 24.894 23.271 0.0000 0.9081 -0.4188
Baa -0.0787 -41.995 -14.985 -14.008 0.0000 -0.4188 0.9081
3 H(1) Bbb -0.0520 -27.771 -9.909 -9.263 1.0000 0.0000 0.0000
Bcc 0.1308 69.766 24.894 23.271 0.0000 0.9081 0.4188
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 17:10:29 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H2(3)\LOOS\26-Mar-2019\
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\C\H,1,1.08097342\H,1
,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B1\HF=-38
.9320398\MP2=-39.0552908\MP3=-39.0718542\PUHF=-38.9320398\PMP2-0=-39.0
552908\MP4SDQ=-39.0738148\CCSD=-39.0743206\CCSD(T)=-39.0777905\RMSD=4.
775e-09\PG=C02V [C2(C1),SGV(H2)]\\@
WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION.
-- RUSSELL T. PACK, APRIL 1978
Job cpu time: 0 days 0 hours 0 minutes 38.8 seconds.
File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 17:10:29 2019.
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