loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
05f0113ccd
srDFT_G2/G09/Mixed_core/Molecules/vtz/HCN.out
Pierre-Francois Loos 376a7d1e9b Mixed core
2019-04-01 12:09:35 +02:00

3871 lines
251 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=HCN.inp
Output=HCN.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192745.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192746.
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
27-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 Wed Mar 27 03:28:56 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
N 1 AB
X 1 1. 2 90.
H 1 AH 3 90. 2 180. 0
Variables:
AB 1.15174
AH 1.06659
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 14 1
AtmWgt= 12.0000000 14.0030740 1.0078250
NucSpn= 0 2 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 2.0440000 0.0000000
NMagM= 0.0000000 0.4037610 2.7928460
AtZNuc= 6.0000000 7.0000000 1.0000000
Leave Link 101 at Wed Mar 27 03:28:56 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 7 0 0.000000 0.000000 1.151742
3 1 0 0.000000 0.000000 -1.066588
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 N 1.151742 0.000000
3 H 1.066588 2.218330 0.000000
Stoichiometry CHN
Framework group C*V[C*(HCN)]
Deg. of freedom 2
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.499686
2 7 0 0.000000 0.000000 0.652056
3 1 0 0.000000 0.000000 -1.566274
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070
Leave Link 202 at Wed Mar 27 03:28:56 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: 6 primitive shells out of 60 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159
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 -0.944269888159
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 -0.944269888159
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -0.944269888159
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -0.944269888159
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 -0.944269888159
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -0.944269888159
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -0.944269888159
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -0.944269888159
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -0.944269888159
0.7610000000D+00 0.1000000000D+01
Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 1.232206897508
0.1142000000D+05 0.5345638595D-03
0.1712000000D+04 0.4134356596D-02
0.3893000000D+03 0.2123353578D-01
0.1100000000D+03 0.8250062241D-01
0.3557000000D+02 0.2381388709D+00
0.1254000000D+02 0.4425515469D+00
0.4644000000D+01 0.3537574220D+00
Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 1.232206897508
0.3893000000D+03 -0.4898673501D-04
0.1100000000D+03 -0.1195273230D-02
0.3557000000D+02 -0.1034907144D-01
0.1254000000D+02 -0.6486801896D-01
0.4644000000D+01 -0.1715524774D+00
0.5118000000D+00 0.1072895678D+01
Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 1.232206897508
0.1293000000D+01 0.1000000000D+01
Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.232206897508
0.1787000000D+00 0.1000000000D+01
Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 1.232206897508
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.232206897508
0.5550000000D+00 0.1000000000D+01
Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 1.232206897508
0.1725000000D+00 0.1000000000D+01
Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 1.232206897508
0.1654000000D+01 0.1000000000D+01
Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 1.232206897508
0.4690000000D+00 0.1000000000D+01
Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 1.232206897508
0.1093000000D+01 0.1000000000D+01
Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 0.000000000000 -2.959828953603
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 0.000000000000 -2.959828953603
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -2.959828953603
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 0.000000000000 -2.959828953603
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 0.000000000000 -2.959828953603
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 0.000000000000 -2.959828953603
0.1057000000D+01 0.1000000000D+01
There are 40 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 19 symmetry adapted cartesian basis functions of B1 symmetry.
There are 19 symmetry adapted cartesian basis functions of B2 symmetry.
There are 33 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 17 symmetry adapted basis functions of B1 symmetry.
There are 17 symmetry adapted basis functions of B2 symmetry.
74 basis functions, 121 primitive gaussians, 85 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.9439169600 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= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 03:28:57 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.
NBasis= 74 RedAO= T EigKep= 2.15D-03 NBF= 33 7 17 17
NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 33 7 17 17
Leave Link 302 at Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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= -92.9663753117495
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI)
(PI) (SG) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI)
(PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PHI) (PHI) (SG) (PI) (PI) (DLTA)
(DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI)
(PI) (SG) (PI) (PI) (SG) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5872009.
IVT= 41441 IEndB= 41441 NGot= 33554432 MDV= 31505852
LenX= 31505852 LenY= 31498186
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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -92.8310641320405
DIIS: error= 4.98D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -92.8310641320405 IErMin= 1 ErrMin= 4.98D-02
ErrMax= 4.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01
IDIUse=3 WtCom= 5.02D-01 WtEn= 4.98D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.586 Goal= None Shift= 0.000
GapD= 0.586 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.16D-03 MaxDP=3.91D-02 OVMax= 1.12D-01
Cycle 2 Pass 1 IDiag 1:
E= -92.8928758801733 Delta-E= -0.061811748133 Rises=F Damp=F
DIIS: error= 1.86D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -92.8928758801733 IErMin= 2 ErrMin= 1.86D-02
ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.74D-01
IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01
Coeff-Com: 0.160D+00 0.840D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.130D+00 0.870D+00
Gap= 0.664 Goal= None Shift= 0.000
RMSDP=1.56D-03 MaxDP=2.53D-02 DE=-6.18D-02 OVMax= 6.06D-02
Cycle 3 Pass 1 IDiag 1:
E= -92.9028496364453 Delta-E= -0.009973756272 Rises=F Damp=F
DIIS: error= 1.10D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -92.9028496364453 IErMin= 3 ErrMin= 1.10D-02
ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-03 BMatP= 1.99D-02
IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
Coeff-Com: -0.141D-01 0.354D+00 0.660D+00
Coeff-En: 0.000D+00 0.193D+00 0.807D+00
Coeff: -0.125D-01 0.337D+00 0.676D+00
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=4.86D-04 MaxDP=7.65D-03 DE=-9.97D-03 OVMax= 2.87D-02
Cycle 4 Pass 1 IDiag 1:
E= -92.9080749526501 Delta-E= -0.005225316205 Rises=F Damp=F
DIIS: error= 1.99D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -92.9080749526501 IErMin= 4 ErrMin= 1.99D-03
ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 6.72D-03
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02
Coeff-Com: -0.994D-02 0.460D-01 0.196D+00 0.768D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.974D-02 0.451D-01 0.192D+00 0.772D+00
Gap= 0.638 Goal= None Shift= 0.000
RMSDP=1.32D-04 MaxDP=1.87D-03 DE=-5.23D-03 OVMax= 3.87D-03
Cycle 5 Pass 1 IDiag 1:
E= -92.9082399765902 Delta-E= -0.000165023940 Rises=F Damp=F
DIIS: error= 2.62D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -92.9082399765902 IErMin= 5 ErrMin= 2.62D-04
ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 1.91D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03
Coeff-Com: 0.309D-02-0.261D-01-0.796D-01-0.200D+00 0.130D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.309D-02-0.260D-01-0.794D-01-0.199D+00 0.130D+01
Gap= 0.638 Goal= None Shift= 0.000
RMSDP=7.58D-05 MaxDP=1.56D-03 DE=-1.65D-04 OVMax= 1.29D-03
Cycle 6 Pass 1 IDiag 1:
E= -92.9082450385465 Delta-E= -0.000005061956 Rises=F Damp=F
DIIS: error= 4.70D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -92.9082450385465 IErMin= 6 ErrMin= 4.70D-05
ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 2.59D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.255D-03 0.235D-02 0.963D-02 0.171D-01-0.213D+00 0.118D+01
Coeff: -0.255D-03 0.235D-02 0.963D-02 0.171D-01-0.213D+00 0.118D+01
Gap= 0.638 Goal= None Shift= 0.000
RMSDP=1.19D-05 MaxDP=2.71D-04 DE=-5.06D-06 OVMax= 1.94D-04
Cycle 7 Pass 1 IDiag 1:
E= -92.9082451313989 Delta-E= -0.000000092852 Rises=F Damp=F
DIIS: error= 6.26D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -92.9082451313989 IErMin= 7 ErrMin= 6.26D-06
ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 5.78D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.164D-04-0.136D-03-0.105D-02-0.224D-02 0.370D-01-0.354D+00
Coeff-Com: 0.132D+01
Coeff: 0.164D-04-0.136D-03-0.105D-02-0.224D-02 0.370D-01-0.354D+00
Coeff: 0.132D+01
Gap= 0.638 Goal= None Shift= 0.000
RMSDP=1.57D-06 MaxDP=3.70D-05 DE=-9.29D-08 OVMax= 2.53D-05
Cycle 8 Pass 1 IDiag 1:
E= -92.9082451342396 Delta-E= -0.000000002841 Rises=F Damp=F
DIIS: error= 1.71D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -92.9082451342396 IErMin= 8 ErrMin= 1.71D-06
ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 1.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.421D-05-0.583D-04-0.786D-05-0.400D-03-0.210D-02 0.663D-01
Coeff-Com: -0.405D+00 0.134D+01
Coeff: 0.421D-05-0.583D-04-0.786D-05-0.400D-03-0.210D-02 0.663D-01
Coeff: -0.405D+00 0.134D+01
Gap= 0.638 Goal= None Shift= 0.000
RMSDP=1.31D-07 MaxDP=2.05D-06 DE=-2.84D-09 OVMax= 5.40D-06
Cycle 9 Pass 1 IDiag 1:
E= -92.9082451343612 Delta-E= -0.000000000122 Rises=F Damp=F
DIIS: error= 2.18D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -92.9082451343612 IErMin= 9 ErrMin= 2.18D-07
ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 9.08D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.685D-06 0.118D-04 0.199D-04 0.110D-03-0.253D-03-0.732D-02
Coeff-Com: 0.614D-01-0.337D+00 0.128D+01
Coeff: -0.685D-06 0.118D-04 0.199D-04 0.110D-03-0.253D-03-0.732D-02
Coeff: 0.614D-01-0.337D+00 0.128D+01
Gap= 0.638 Goal= None Shift= 0.000
RMSDP=4.36D-08 MaxDP=8.17D-07 DE=-1.22D-10 OVMax= 1.07D-06
Cycle 10 Pass 1 IDiag 1:
E= -92.9082451343638 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.86D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -92.9082451343638 IErMin=10 ErrMin= 1.86D-08
ErrMax= 1.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 1.40D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.162D-06-0.234D-05-0.646D-05-0.237D-04 0.141D-03 0.609D-03
Coeff-Com: -0.860D-02 0.640D-01-0.323D+00 0.127D+01
Coeff: 0.162D-06-0.234D-05-0.646D-05-0.237D-04 0.141D-03 0.609D-03
Coeff: -0.860D-02 0.640D-01-0.323D+00 0.127D+01
Gap= 0.638 Goal= None Shift= 0.000
RMSDP=6.73D-09 MaxDP=1.64D-07 DE=-2.69D-12 OVMax= 1.13D-07
SCF Done: E(ROHF) = -92.9082451344 A.U. after 10 cycles
NFock= 10 Conv=0.67D-08 -V/T= 2.0021
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.271080784089D+01 PE=-2.653996878844D+02 EE= 5.583671794907D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 03:28:58 2019, MaxMem= 33554432 cpu: 0.8
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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 1.90D-04
Largest core mixing into a valence orbital is 3.44D-05
Largest valence mixing into a core orbital is 1.90D-04
Largest core mixing into a valence orbital is 3.44D-05
Range of M.O.s used for correlation: 3 74
NBasis= 74 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 72 NOA= 5 NOB= 5 NVA= 67 NVB= 67
Singles contribution to E2= -0.2420737929D-15
Leave Link 801 at Wed Mar 27 03:28:59 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 33223057
LASXX= 227730 LTotXX= 227730 LenRXX= 227730
LTotAB= 241356 MaxLAS= 1315800 LenRXY= 1315800
NonZer= 1383840 LenScr= 2621440 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 4164970
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(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= 2 MOrb= 5 LenV= 33223057
LASXX= 227730 LTotXX= 227730 LenRXX= 1315800
LTotAB= 208272 MaxLAS= 1315800 LenRXY= 208272
NonZer= 1383840 LenScr= 2621440 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 4145512
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(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 = 0.1531809815D-01 E2= -0.4235160054D-01
alpha-beta T2 = 0.8897302785D-01 E2= -0.2601806128D+00
beta-beta T2 = 0.1531809815D-01 E2= -0.4235160054D-01
ANorm= 0.1058115884D+01
E2 = -0.3448838138D+00 EUMP2 = -0.93253128948204D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.92908245134D+02 E(PMP2)= -0.93253128948D+02
Leave Link 804 at Wed Mar 27 03:29:01 2019, MaxMem= 33554432 cpu: 2.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 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=5801270.
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= 2775 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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.89053057D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 8.2802678D-02 conv= 1.00D-05.
RLE energy= -0.3356097202
E3= 0.62506425D-03 EROMP3= -0.93252503884D+02
E4(SDQ)= -0.58696040D-02 ROMP4(SDQ)= -0.93258373488D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.33535344 E(Corr)= -93.243598578
NORM(A)= 0.10542059D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.6725933D-01 conv= 1.00D-05.
RLE energy= -0.3354356342
DE(Corr)= -0.33476559 E(CORR)= -93.243010726 Delta= 5.88D-04
NORM(A)= 0.10539729D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.8123079D-01 conv= 1.00D-05.
RLE energy= -0.3433807177
DE(Corr)= -0.33804071 E(CORR)= -93.246285840 Delta=-3.28D-03
NORM(A)= 0.10580201D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4695852D-01 conv= 1.00D-05.
RLE energy= -0.3489560601
DE(Corr)= -0.34311964 E(CORR)= -93.251364779 Delta=-5.08D-03
NORM(A)= 0.10636492D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.6283036D-02 conv= 1.00D-05.
RLE energy= -0.3488540853
DE(Corr)= -0.34923699 E(CORR)= -93.257482125 Delta=-6.12D-03
NORM(A)= 0.10636082D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.1710232D-03 conv= 1.00D-05.
RLE energy= -0.3490041146
DE(Corr)= -0.34876208 E(CORR)= -93.257007215 Delta= 4.75D-04
NORM(A)= 0.10638509D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.2510868D-03 conv= 1.00D-05.
RLE energy= -0.3489941420
DE(Corr)= -0.34899913 E(CORR)= -93.257244262 Delta=-2.37D-04
NORM(A)= 0.10638535D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.8851658D-04 conv= 1.00D-05.
RLE energy= -0.3490011838
DE(Corr)= -0.34900412 E(CORR)= -93.257249251 Delta=-4.99D-06
NORM(A)= 0.10638520D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 9.1504144D-05 conv= 1.00D-05.
RLE energy= -0.3490001283
DE(Corr)= -0.34899942 E(CORR)= -93.257244555 Delta= 4.70D-06
NORM(A)= 0.10638515D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.3778732D-05 conv= 1.00D-05.
RLE energy= -0.3490000636
DE(Corr)= -0.34900003 E(CORR)= -93.257245163 Delta=-6.08D-07
NORM(A)= 0.10638516D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 9.3771329D-06 conv= 1.00D-05.
RLE energy= -0.3490001784
DE(Corr)= -0.34900011 E(CORR)= -93.257245247 Delta=-8.45D-08
NORM(A)= 0.10638516D+01
CI/CC converged in 11 iterations to DelEn=-8.45D-08 Conv= 1.00D-07 ErrA1= 9.38D-06 Conv= 1.00D-05
Largest amplitude= 8.67D-02
Time for triples= 92.60 seconds.
T4(CCSD)= -0.18637472D-01
T5(CCSD)= 0.81429980D-03
CCSD(T)= -0.93275068419D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:39:28 2019, MaxMem= 33554432 cpu: 99.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI)
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
(DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI)
(PI) (SG) (PI) (PI) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -15.59748 -11.29008 -1.23609 -0.81122 -0.58088
Alpha occ. eigenvalues -- -0.49599 -0.49599
Alpha virt. eigenvalues -- 0.14182 0.16735 0.16735 0.24075 0.44649
Alpha virt. eigenvalues -- 0.44649 0.47558 0.56472 0.62176 0.71463
Alpha virt. eigenvalues -- 0.71463 0.81045 0.81045 0.86466 0.86466
Alpha virt. eigenvalues -- 0.97980 1.19475 1.38666 1.38666 1.42053
Alpha virt. eigenvalues -- 1.42053 1.60635 1.76852 1.92371 1.92371
Alpha virt. eigenvalues -- 2.07648 2.33391 2.33391 2.48936 2.85698
Alpha virt. eigenvalues -- 2.92902 2.92902 2.92947 2.92947 3.03843
Alpha virt. eigenvalues -- 3.03843 3.23031 3.23031 3.44937 3.44937
Alpha virt. eigenvalues -- 3.46809 3.57551 3.57551 3.83457 3.83457
Alpha virt. eigenvalues -- 4.04098 4.31455 4.31455 4.32538 4.32538
Alpha virt. eigenvalues -- 4.37508 4.92404 4.92404 4.96286 4.96286
Alpha virt. eigenvalues -- 5.04811 5.04811 5.09522 5.45467 5.67323
Alpha virt. eigenvalues -- 5.67323 6.14359 6.63070 6.63070 6.89769
Alpha virt. eigenvalues -- 8.70218 15.27181
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.59748 -11.29008 -1.23609 -0.81122 -0.58088
1 1 C 1S 0.00018 0.97819 -0.14075 -0.11644 0.05895
2 2S 0.00055 -0.00871 0.31219 0.29867 -0.14615
3 3S 0.00032 0.04226 0.06838 0.06571 -0.03662
4 4S -0.00192 0.00147 0.09442 0.17045 0.04168
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 0.00054 -0.00109 0.12434 -0.18567 -0.15335
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 -0.00187 0.00515 0.06437 -0.20052 -0.11798
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 -0.00271 -0.00001 0.01330 -0.06011 0.03743
14 8D 0 -0.00015 0.00155 0.02560 0.01204 -0.01104
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 0.00035 -0.00167 0.02575 0.01870 0.00661
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 -0.00092 0.00063 0.00297 -0.00419 -0.00416
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 N 1S 0.97793 -0.00093 -0.17252 0.06658 -0.09878
32 2S -0.00842 -0.00001 0.39751 -0.17328 0.27587
33 3S 0.04218 0.00013 0.10228 -0.04557 0.07624
34 4S 0.00699 -0.00111 0.13713 -0.11924 0.25273
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00223 -0.00034 -0.10933 -0.00478 0.28358
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00032 0.00094 -0.12478 -0.00528 0.34788
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00155 0.00052 -0.01361 -0.00920 0.23603
44 8D 0 0.00069 -0.00004 0.01526 -0.00338 -0.01478
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00005 -0.00073 0.01973 -0.00601 -0.02472
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00011 -0.00008 -0.00492 0.00257 0.00351
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00037 0.00061 0.02076 0.17812 0.04789
62 2S -0.00204 0.00464 -0.03418 0.25179 0.11640
63 3S -0.00100 -0.00062 -0.00089 0.04149 0.06119
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ -0.00036 -0.00006 -0.00004 0.01860 0.00574
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ -0.00065 0.00166 -0.02762 0.02397 0.02412
70 6D 0 -0.00011 -0.00037 -0.00489 0.00537 0.00519
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O V V V
Eigenvalues -- -0.49599 -0.49599 0.14182 0.16735 0.16735
1 1 C 1S 0.00000 0.00000 0.06391 0.00000 0.00000
2 2S 0.00000 0.00000 -0.15697 0.00000 0.00000
3 3S 0.00000 0.00000 -0.03414 0.00000 0.00000
4 4S 0.00000 0.00000 -2.16305 0.00000 0.00000
5 5PX 0.21447 0.00000 0.00000 0.00000 0.17297
6 5PY 0.00000 0.21447 0.00000 0.17297 0.00000
7 5PZ 0.00000 0.00000 0.09694 0.00000 0.00000
8 6PX 0.28938 0.00000 0.00000 0.00000 0.20518
9 6PY 0.00000 0.28938 0.00000 0.20518 0.00000
10 6PZ 0.00000 0.00000 0.43541 0.00000 0.00000
11 7PX 0.17098 0.00000 0.00000 0.00000 0.87427
12 7PY 0.00000 0.17098 0.00000 0.87427 0.00000
13 7PZ 0.00000 0.00000 1.38640 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00867 0.00000 0.00000
15 8D+1 0.02053 0.00000 0.00000 0.00000 -0.02519
16 8D-1 0.00000 0.02053 0.00000 -0.02519 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 -0.14642 0.00000 0.00000
20 9D+1 0.02903 0.00000 0.00000 0.00000 0.00847
21 9D-1 0.00000 0.02903 0.00000 0.00847 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 0.02128 0.00000 0.00000
25 10F+1 0.01256 0.00000 0.00000 0.00000 -0.00145
26 10F-1 0.00000 0.01256 0.00000 -0.00145 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 N 1S 0.00000 0.00000 -0.00243 0.00000 0.00000
32 2S 0.00000 0.00000 0.07637 0.00000 0.00000
33 3S 0.00000 0.00000 0.01909 0.00000 0.00000
34 4S 0.00000 0.00000 -0.55752 0.00000 0.00000
35 5PX 0.23539 0.00000 0.00000 0.00000 -0.21576
36 5PY 0.00000 0.23539 0.00000 -0.21576 0.00000
37 5PZ 0.00000 0.00000 -0.04962 0.00000 0.00000
38 6PX 0.30760 0.00000 0.00000 0.00000 -0.24671
39 6PY 0.00000 0.30760 0.00000 -0.24671 0.00000
40 6PZ 0.00000 0.00000 0.00387 0.00000 0.00000
41 7PX 0.19847 0.00000 0.00000 0.00000 -0.73284
42 7PY 0.00000 0.19847 0.00000 -0.73284 0.00000
43 7PZ 0.00000 0.00000 -0.03865 0.00000 0.00000
44 8D 0 0.00000 0.00000 -0.00346 0.00000 0.00000
45 8D+1 -0.01677 0.00000 0.00000 0.00000 -0.01015
46 8D-1 0.00000 -0.01677 0.00000 -0.01015 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.02413 0.00000 0.00000
50 9D+1 -0.03123 0.00000 0.00000 0.00000 0.02631
51 9D-1 0.00000 -0.03123 0.00000 0.02631 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00464 0.00000 0.00000
55 10F+1 0.00591 0.00000 0.00000 0.00000 -0.00023
56 10F-1 0.00000 0.00591 0.00000 -0.00023 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.01915 0.00000 0.00000
62 2S 0.00000 0.00000 0.42304 0.00000 0.00000
63 3S 0.00000 0.00000 3.00267 0.00000 0.00000
64 4PX 0.00317 0.00000 0.00000 0.00000 0.00633
65 4PY 0.00000 0.00317 0.00000 0.00633 0.00000
66 4PZ 0.00000 0.00000 -0.02376 0.00000 0.00000
67 5PX 0.01097 0.00000 0.00000 0.00000 0.08907
68 5PY 0.00000 0.01097 0.00000 0.08907 0.00000
69 5PZ 0.00000 0.00000 0.29883 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.01806 0.00000 0.00000
71 6D+1 -0.00022 0.00000 0.00000 0.00000 0.00893
72 6D-1 0.00000 -0.00022 0.00000 0.00893 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.24075 0.44649 0.44649 0.47558 0.56472
1 1 C 1S -0.01236 0.00000 0.00000 0.00249 0.13383
2 2S -0.13384 0.00000 0.00000 0.27040 -0.34605
3 3S 0.00549 0.00000 0.00000 0.19594 -0.14907
4 4S -3.77474 0.00000 0.00000 -1.30226 5.43672
5 5PX 0.00000 0.00000 -0.23293 0.00000 0.00000
6 5PY 0.00000 -0.23293 0.00000 0.00000 0.00000
7 5PZ 0.04008 0.00000 0.00000 -0.03756 0.12533
8 6PX 0.00000 0.00000 -0.87502 0.00000 0.00000
9 6PY 0.00000 -0.87502 0.00000 0.00000 0.00000
10 6PZ -0.54203 0.00000 0.00000 2.18678 -0.67131
11 7PX 0.00000 0.00000 1.13334 0.00000 0.00000
12 7PY 0.00000 1.13334 0.00000 0.00000 0.00000
13 7PZ -2.57337 0.00000 0.00000 4.28992 -0.82318
14 8D 0 0.04261 0.00000 0.00000 0.05110 0.01913
15 8D+1 0.00000 0.00000 -0.00257 0.00000 0.00000
16 8D-1 0.00000 -0.00257 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 -0.41482 0.00000 0.00000 -0.80578 1.25310
20 9D+1 0.00000 0.00000 -0.06576 0.00000 0.00000
21 9D-1 0.00000 -0.06576 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 -0.04122 0.00000 0.00000 0.17226 -0.05237
25 10F+1 0.00000 0.00000 -0.00564 0.00000 0.00000
26 10F-1 0.00000 -0.00564 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 N 1S -0.07030 0.00000 0.00000 0.05486 -0.04891
32 2S 0.20817 0.00000 0.00000 -0.01977 -0.08203
33 3S 0.07011 0.00000 0.00000 0.03581 -0.03997
34 4S 4.39143 0.00000 0.00000 -4.04271 -1.70741
35 5PX 0.00000 0.00000 0.00263 0.00000 0.00000
36 5PY 0.00000 0.00263 0.00000 0.00000 0.00000
37 5PZ -0.01686 0.00000 0.00000 -0.13555 -0.10640
38 6PX 0.00000 0.00000 -0.02653 0.00000 0.00000
39 6PY 0.00000 -0.02653 0.00000 0.00000 0.00000
40 6PZ -0.33217 0.00000 0.00000 0.12606 -0.03043
41 7PX 0.00000 0.00000 0.14231 0.00000 0.00000
42 7PY 0.00000 0.14231 0.00000 0.00000 0.00000
43 7PZ -1.37809 0.00000 0.00000 1.74532 0.55365
44 8D 0 0.00853 0.00000 0.00000 -0.00395 0.00395
45 8D+1 0.00000 0.00000 0.01346 0.00000 0.00000
46 8D-1 0.00000 0.01346 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.15022 0.00000 0.00000 -0.38267 0.00101
50 9D+1 0.00000 0.00000 0.02343 0.00000 0.00000
51 9D-1 0.00000 0.02343 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.01008 0.00000 0.00000 0.05216 -0.01647
55 10F+1 0.00000 0.00000 0.00616 0.00000 0.00000
56 10F-1 0.00000 0.00616 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.09631 0.00000 0.00000 0.04443 0.13839
62 2S 0.48257 0.00000 0.00000 3.89843 -1.65417
63 3S -0.95410 0.00000 0.00000 2.35037 -2.71499
64 4PX 0.00000 0.00000 0.01082 0.00000 0.00000
65 4PY 0.00000 0.01082 0.00000 0.00000 0.00000
66 4PZ -0.00808 0.00000 0.00000 0.08357 0.00420
67 5PX 0.00000 0.00000 -0.10995 0.00000 0.00000
68 5PY 0.00000 -0.10995 0.00000 0.00000 0.00000
69 5PZ -0.07639 0.00000 0.00000 1.24932 -1.34965
70 6D 0 -0.02421 0.00000 0.00000 0.10898 -0.06520
71 6D+1 0.00000 0.00000 0.00149 0.00000 0.00000
72 6D-1 0.00000 0.00149 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.62176 0.71463 0.71463 0.81045 0.81045
1 1 C 1S 0.00082 0.00000 0.00000 0.00000 0.00000
2 2S 0.31069 0.00000 0.00000 0.00000 0.00000
3 3S 0.14927 0.00000 0.00000 0.00000 0.00000
4 4S 2.29386 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.12167 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.12167 0.00000 0.00000
7 5PZ 0.10930 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.10781 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.10781 0.00000 0.00000
10 6PZ 1.41929 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.98566 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.98566 0.00000 0.00000
13 7PZ -1.96785 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.02786 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.00727 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.00727 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.02901 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.02901
19 9D 0 -0.23856 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 -0.71587 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.71587 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.94221 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.94221
24 10F 0 0.03086 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 -0.04598 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.04598 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.00131 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00131
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 N 1S 0.02048 0.00000 0.00000 0.00000 0.00000
32 2S -0.08557 0.00000 0.00000 0.00000 0.00000
33 3S 0.02510 0.00000 0.00000 0.00000 0.00000
34 4S -0.72131 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 -0.24952 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 -0.24952 0.00000 0.00000
37 5PZ -0.06618 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 -0.63287 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 -0.63287 0.00000 0.00000
40 6PZ -0.04550 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 1.86901 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 1.86901 0.00000 0.00000
43 7PZ 2.08304 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.03862 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.03235 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.03235 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00826 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00826
49 9D 0 -0.25029 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 -0.27721 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 -0.27721 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.16010 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.16010
54 10F 0 0.03317 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.03398 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.03398 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00360 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00360
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.02094 0.00000 0.00000 0.00000 0.00000
62 2S 0.21347 0.00000 0.00000 0.00000 0.00000
63 3S -1.58480 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.02728 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.02728 0.00000 0.00000
66 4PZ 0.01740 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 -0.30682 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 -0.30682 0.00000 0.00000
69 5PZ 0.41621 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.03766 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 -0.01805 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 -0.01805 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 -0.00143 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00143
21 22 23 24 25
V V V V V
Eigenvalues -- 0.86466 0.86466 0.97980 1.19475 1.38666
1 1 C 1S 0.00000 0.00000 -0.03568 0.04104 0.00000
2 2S 0.00000 0.00000 -0.15613 -0.69576 0.00000
3 3S 0.00000 0.00000 -0.00664 -0.15737 0.00000
4 4S 0.00000 0.00000 -2.62233 -2.70599 0.00000
5 5PX -0.05482 0.00000 0.00000 0.00000 -0.03101
6 5PY 0.00000 -0.05482 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.22790 -0.16080 0.00000
8 6PX -0.32173 0.00000 0.00000 0.00000 -0.50041
9 6PY 0.00000 -0.32173 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -1.44705 -2.04412 0.00000
11 7PX -0.70598 0.00000 0.00000 0.00000 -0.23446
12 7PY 0.00000 -0.70598 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -2.02705 -4.00740 0.00000
14 8D 0 0.00000 0.00000 -0.04324 0.03056 0.00000
15 8D+1 -0.00829 0.00000 0.00000 0.00000 -0.01847
16 8D-1 0.00000 -0.00829 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 -1.10728 -0.44624 0.00000
20 9D+1 -0.41309 0.00000 0.00000 0.00000 1.48315
21 9D-1 0.00000 -0.41309 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 -0.12967 -0.18943 0.00000
25 10F+1 -0.08333 0.00000 0.00000 0.00000 -0.11626
26 10F-1 0.00000 -0.08333 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 N 1S 0.00000 0.00000 0.10648 0.01050 0.00000
32 2S 0.00000 0.00000 -0.30392 -0.50354 0.00000
33 3S 0.00000 0.00000 -0.08719 -0.12122 0.00000
34 4S 0.00000 0.00000 5.01272 7.21305 0.00000
35 5PX 0.06429 0.00000 0.00000 0.00000 -0.12811
36 5PY 0.00000 0.06429 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.18652 -0.19665 0.00000
38 6PX 0.24850 0.00000 0.00000 0.00000 -0.53739
39 6PY 0.00000 0.24850 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 -0.51979 -1.22251 0.00000
41 7PX 0.56187 0.00000 0.00000 0.00000 0.06826
42 7PY 0.00000 0.56187 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 -1.45155 -1.38093 0.00000
44 8D 0 0.00000 0.00000 0.02444 0.01467 0.00000
45 8D+1 0.00895 0.00000 0.00000 0.00000 -0.02732
46 8D-1 0.00000 0.00895 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.36375 -0.20118 0.00000
50 9D+1 -0.00386 0.00000 0.00000 0.00000 -0.30431
51 9D-1 0.00000 -0.00386 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.01934 -0.01472 0.00000
55 10F+1 0.02715 0.00000 0.00000 0.00000 0.01697
56 10F-1 0.00000 0.02715 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 -0.07182 -0.03968 0.00000
62 2S 0.00000 0.00000 0.20510 -1.54839 0.00000
63 3S 0.00000 0.00000 -1.31972 -1.53946 0.00000
64 4PX -0.06307 0.00000 0.00000 0.00000 -0.07957
65 4PY 0.00000 -0.06307 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00170 -0.06704 0.00000
67 5PX 0.99355 0.00000 0.00000 0.00000 1.49088
68 5PY 0.00000 0.99355 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 -1.13289 -0.46542 0.00000
70 6D 0 0.00000 0.00000 -0.08617 -0.09675 0.00000
71 6D+1 0.02906 0.00000 0.00000 0.00000 0.07074
72 6D-1 0.00000 0.02906 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 1.38666 1.42053 1.42053 1.60635 1.76852
1 1 C 1S 0.00000 0.00000 0.00000 0.09391 -0.08043
2 2S 0.00000 0.00000 0.00000 -0.82576 -0.91319
3 3S 0.00000 0.00000 0.00000 -0.24096 -0.51700
4 4S 0.00000 0.00000 0.00000 -2.36616 -1.91134
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.03101 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.05902 0.51119
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY -0.50041 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 7.75125 -2.57743
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY -0.23446 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 3.95552 -2.14352
14 8D 0 0.00000 0.00000 0.00000 0.10411 -0.07598
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.01847 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.02085 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.02085 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -2.56030 1.10824
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 1.48315 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.56643 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -0.56643 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.51923 -0.38503
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.11626 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.02563 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.02563 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 N 1S 0.00000 0.00000 0.00000 -0.02209 0.05447
32 2S 0.00000 0.00000 0.00000 0.14942 -0.95270
33 3S 0.00000 0.00000 0.00000 0.22039 -0.42619
34 4S 0.00000 0.00000 0.00000 -6.09226 5.58820
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.12811 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.09165 0.06524
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY -0.53739 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 1.80253 -0.55457
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.06826 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 2.17608 -2.27865
44 8D 0 0.00000 0.00000 0.00000 -0.06304 0.07216
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 -0.02732 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 -0.02425 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 -0.02425 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 -1.49556 0.98363
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 -0.30431 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 1.07098 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 1.07098 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.15488 -0.12008
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.01697 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 -0.00841 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 -0.00841 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 -0.05757 0.35461
62 2S 0.00000 0.00000 0.00000 9.38008 -2.96792
63 3S 0.00000 0.00000 0.00000 2.56263 -0.10774
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY -0.07957 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.09084 -0.27527
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 1.49088 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 4.65376 -0.09208
70 6D 0 0.00000 0.00000 0.00000 0.25758 -0.16642
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.07074 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 -0.02617 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 -0.02617 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 1.92371 1.92371 2.07648 2.33391 2.33391
1 1 C 1S 0.00000 0.00000 0.08482 0.00000 0.00000
2 2S 0.00000 0.00000 -1.39874 0.00000 0.00000
3 3S 0.00000 0.00000 -0.82748 0.00000 0.00000
4 4S 0.00000 0.00000 -3.80635 0.00000 0.00000
5 5PX 0.00000 0.22378 0.00000 0.00000 -1.24458
6 5PY 0.22378 0.00000 0.00000 -1.24458 0.00000
7 5PZ 0.00000 0.00000 -0.08465 0.00000 0.00000
8 6PX 0.00000 0.91754 0.00000 0.00000 1.81410
9 6PY 0.91754 0.00000 0.00000 1.81410 0.00000
10 6PZ 0.00000 0.00000 -2.38093 0.00000 0.00000
11 7PX 0.00000 0.57892 0.00000 0.00000 -0.43806
12 7PY 0.57892 0.00000 0.00000 -0.43806 0.00000
13 7PZ 0.00000 0.00000 -0.11968 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.21251 0.00000 0.00000
15 8D+1 0.00000 -0.03190 0.00000 0.00000 -0.04503
16 8D-1 -0.03190 0.00000 0.00000 -0.04503 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 -1.57461 0.00000 0.00000
20 9D+1 0.00000 2.31279 0.00000 0.00000 0.45519
21 9D-1 2.31279 0.00000 0.00000 0.45519 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 0.00464 0.00000 0.00000
25 10F+1 0.00000 0.17763 0.00000 0.00000 0.00613
26 10F-1 0.17763 0.00000 0.00000 0.00613 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 N 1S 0.00000 0.00000 -0.01638 0.00000 0.00000
32 2S 0.00000 0.00000 0.90671 0.00000 0.00000
33 3S 0.00000 0.00000 0.36012 0.00000 0.00000
34 4S 0.00000 0.00000 3.89150 0.00000 0.00000
35 5PX 0.00000 -0.18424 0.00000 0.00000 -0.10261
36 5PY -0.18424 0.00000 0.00000 -0.10261 0.00000
37 5PZ 0.00000 0.00000 -0.34192 0.00000 0.00000
38 6PX 0.00000 -0.70918 0.00000 0.00000 -0.20645
39 6PY -0.70918 0.00000 0.00000 -0.20645 0.00000
40 6PZ 0.00000 0.00000 -1.11605 0.00000 0.00000
41 7PX 0.00000 -1.41837 0.00000 0.00000 -0.31538
42 7PY -1.41837 0.00000 0.00000 -0.31538 0.00000
43 7PZ 0.00000 0.00000 -1.79446 0.00000 0.00000
44 8D 0 0.00000 0.00000 -0.04711 0.00000 0.00000
45 8D+1 0.00000 -0.02923 0.00000 0.00000 0.02163
46 8D-1 -0.02923 0.00000 0.00000 0.02163 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 1.26608 0.00000 0.00000
50 9D+1 0.00000 1.92404 0.00000 0.00000 0.47591
51 9D-1 1.92404 0.00000 0.00000 0.47591 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.01082 0.00000 0.00000
55 10F+1 0.00000 -0.07963 0.00000 0.00000 -0.11416
56 10F-1 -0.07963 0.00000 0.00000 -0.11416 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.11543 0.00000 0.00000
62 2S 0.00000 0.00000 0.49191 0.00000 0.00000
63 3S 0.00000 0.00000 0.70548 0.00000 0.00000
64 4PX 0.00000 -0.06925 0.00000 0.00000 0.00404
65 4PY -0.06925 0.00000 0.00000 0.00404 0.00000
66 4PZ 0.00000 0.00000 -0.02174 0.00000 0.00000
67 5PX 0.00000 0.90854 0.00000 0.00000 -0.01415
68 5PY 0.90854 0.00000 0.00000 -0.01415 0.00000
69 5PZ 0.00000 0.00000 -0.11861 0.00000 0.00000
70 6D 0 0.00000 0.00000 -0.11058 0.00000 0.00000
71 6D+1 0.00000 -0.01840 0.00000 0.00000 -0.05271
72 6D-1 -0.01840 0.00000 0.00000 -0.05271 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 2.48936 2.85698 2.92902 2.92902 2.92947
1 1 C 1S -0.10206 -0.02054 0.00000 0.00000 0.00000
2 2S -0.48238 -0.63224 0.00000 0.00000 0.00000
3 3S -0.15371 -0.51018 0.00000 0.00000 0.00000
4 4S -0.28958 1.08658 0.00000 0.00000 0.00000
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 0.43913 -0.97626 0.00000 0.00000 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 -0.35107 5.16585 0.00000 0.00000 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 0.88413 1.56482 0.00000 0.00000 0.00000
14 8D 0 -0.21296 -0.13442 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 0.10375
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.95858 0.74374 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 0.16554
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.55598 0.25432 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 0.79184
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.98188 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.98188 0.00000
31 2 N 1S -0.03961 -0.03134 0.00000 0.00000 0.00000
32 2S -0.69356 -1.23733 0.00000 0.00000 0.00000
33 3S -0.36644 -0.60160 0.00000 0.00000 0.00000
34 4S 0.41048 -3.06261 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.09305 -0.08627 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.42621 1.57106 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.90586 0.52844 0.00000 0.00000 0.00000
44 8D 0 -0.00548 -0.11574 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.03300
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.28339 0.23377 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 -0.39271
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.11161 0.22751 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.12029
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.10964 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.10964 0.00000
61 3 H 1S -0.97015 -0.65909 0.00000 0.00000 0.00000
62 2S 0.98359 4.03208 0.00000 0.00000 0.00000
63 3S 0.16928 0.38898 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.12288 0.18685 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.20735 2.04906 0.00000 0.00000 0.00000
70 6D 0 -0.02671 0.20442 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 -0.40742
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 2.92947 3.03843 3.03843 3.23031 3.23031
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.02726 0.00000 0.00000
6 5PY 0.00000 0.02726 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.18625 0.00000 0.00000
9 6PY 0.00000 0.18625 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.39271 0.00000 0.00000
12 7PY 0.00000 0.39271 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 -0.77145 0.00000 0.00000
16 8D-1 0.00000 -0.77145 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 1.12534 0.00000
18 8D-2 0.10375 0.00000 0.00000 0.00000 1.12534
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 1.15649 0.00000 0.00000
21 9D-1 0.00000 1.15649 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.67537 0.00000
23 9D-2 0.16554 0.00000 0.00000 0.00000 -0.67537
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.47797 0.00000 0.00000
26 10F-1 0.00000 0.47797 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.05192 0.00000
28 10F-2 0.79184 0.00000 0.00000 0.00000 -0.05192
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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00694 0.00000 0.00000
36 5PY 0.00000 0.00694 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 -0.41652 0.00000 0.00000
39 6PY 0.00000 -0.41652 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 -0.55417 0.00000 0.00000
42 7PY 0.00000 -0.55417 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.10416 0.00000 0.00000
46 8D-1 0.00000 0.10416 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.05699 0.00000
48 8D-2 0.03300 0.00000 0.00000 0.00000 0.05699
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.28596 0.00000 0.00000
51 9D-1 0.00000 0.28596 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.07346 0.00000
53 9D-2 -0.39271 0.00000 0.00000 0.00000 0.07346
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 -0.23231 0.00000 0.00000
56 10F-1 0.00000 -0.23231 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 -0.14892 0.00000
58 10F-2 -0.12029 0.00000 0.00000 0.00000 -0.14892
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.40098 0.00000 0.00000
65 4PY 0.00000 0.40098 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 -0.02863 0.00000 0.00000
68 5PY 0.00000 -0.02863 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.19952 0.00000 0.00000
72 6D-1 0.00000 0.19952 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.21432 0.00000
74 6D-2 -0.40742 0.00000 0.00000 0.00000 0.21432
46 47 48 49 50
V V V V V
Eigenvalues -- 3.44937 3.44937 3.46809 3.57551 3.57551
1 1 C 1S 0.00000 0.00000 0.02199 0.00000 0.00000
2 2S 0.00000 0.00000 -0.14630 0.00000 0.00000
3 3S 0.00000 0.00000 -0.43650 0.00000 0.00000
4 4S 0.00000 0.00000 0.42278 0.00000 0.00000
5 5PX 0.00000 -0.15700 0.00000 0.00000 0.23173
6 5PY -0.15700 0.00000 0.00000 0.23173 0.00000
7 5PZ 0.00000 0.00000 -0.16089 0.00000 0.00000
8 6PX 0.00000 0.61212 0.00000 0.00000 -1.18192
9 6PY 0.61212 0.00000 0.00000 -1.18192 0.00000
10 6PZ 0.00000 0.00000 0.42863 0.00000 0.00000
11 7PX 0.00000 0.28247 0.00000 0.00000 -0.06831
12 7PY 0.28247 0.00000 0.00000 -0.06831 0.00000
13 7PZ 0.00000 0.00000 0.49073 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.86281 0.00000 0.00000
15 8D+1 0.00000 0.51859 0.00000 0.00000 -0.22776
16 8D-1 0.51859 0.00000 0.00000 -0.22776 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 1.03927 0.00000 0.00000
20 9D+1 0.00000 -0.36828 0.00000 0.00000 -0.69302
21 9D-1 -0.36828 0.00000 0.00000 -0.69302 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 0.24810 0.00000 0.00000
25 10F+1 0.00000 0.81324 0.00000 0.00000 -0.65341
26 10F-1 0.81324 0.00000 0.00000 -0.65341 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 N 1S 0.00000 0.00000 0.00514 0.00000 0.00000
32 2S 0.00000 0.00000 -0.16727 0.00000 0.00000
33 3S 0.00000 0.00000 -0.34222 0.00000 0.00000
34 4S 0.00000 0.00000 -0.66255 0.00000 0.00000
35 5PX 0.00000 -0.77663 0.00000 0.00000 -0.91698
36 5PY -0.77663 0.00000 0.00000 -0.91698 0.00000
37 5PZ 0.00000 0.00000 -0.43902 0.00000 0.00000
38 6PX 0.00000 0.47514 0.00000 0.00000 1.78981
39 6PY 0.47514 0.00000 0.00000 1.78981 0.00000
40 6PZ 0.00000 0.00000 0.43889 0.00000 0.00000
41 7PX 0.00000 -0.45233 0.00000 0.00000 -0.02467
42 7PY -0.45233 0.00000 0.00000 -0.02467 0.00000
43 7PZ 0.00000 0.00000 -0.24906 0.00000 0.00000
44 8D 0 0.00000 0.00000 -0.17711 0.00000 0.00000
45 8D+1 0.00000 -0.20266 0.00000 0.00000 0.09749
46 8D-1 -0.20266 0.00000 0.00000 0.09749 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.39645 0.00000 0.00000
50 9D+1 0.00000 0.52998 0.00000 0.00000 -0.93115
51 9D-1 0.52998 0.00000 0.00000 -0.93115 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.09261 0.00000 0.00000
55 10F+1 0.00000 -0.05851 0.00000 0.00000 -0.10823
56 10F-1 -0.05851 0.00000 0.00000 -0.10823 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.42127 0.00000 0.00000
62 2S 0.00000 0.00000 -0.59005 0.00000 0.00000
63 3S 0.00000 0.00000 0.60754 0.00000 0.00000
64 4PX 0.00000 0.24122 0.00000 0.00000 -0.48575
65 4PY 0.24122 0.00000 0.00000 -0.48575 0.00000
66 4PZ 0.00000 0.00000 -0.59295 0.00000 0.00000
67 5PX 0.00000 -0.73985 0.00000 0.00000 0.39600
68 5PY -0.73985 0.00000 0.00000 0.39600 0.00000
69 5PZ 0.00000 0.00000 0.73571 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.26693 0.00000 0.00000
71 6D+1 0.00000 -0.08814 0.00000 0.00000 0.35691
72 6D-1 -0.08814 0.00000 0.00000 0.35691 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 3.83457 3.83457 4.04098 4.31455 4.31455
1 1 C 1S 0.00000 0.00000 -0.12731 0.00000 0.00000
2 2S 0.00000 0.00000 0.42616 0.00000 0.00000
3 3S 0.00000 0.00000 0.93957 0.00000 0.00000
4 4S 0.00000 0.00000 0.83524 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.19256
6 5PY 0.00000 0.00000 0.00000 -0.19256 0.00000
7 5PZ 0.00000 0.00000 -0.36182 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00980
9 6PY 0.00000 0.00000 0.00000 0.00980 0.00000
10 6PZ 0.00000 0.00000 8.16972 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05319
12 7PY 0.00000 0.00000 0.00000 -0.05319 0.00000
13 7PZ 0.00000 0.00000 2.72169 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.70979 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.04077
16 8D-1 0.00000 0.00000 0.00000 0.04077 0.00000
17 8D+2 0.00000 -0.29505 0.00000 0.00000 0.00000
18 8D-2 -0.29505 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -1.31743 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 1.25980
21 9D-1 0.00000 0.00000 0.00000 1.25980 0.00000
22 9D+2 0.00000 -0.02481 0.00000 0.00000 0.00000
23 9D-2 -0.02481 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.67981 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.16119
26 10F-1 0.00000 0.00000 0.00000 0.16119 0.00000
27 10F+2 0.00000 0.56329 0.00000 0.00000 0.00000
28 10F-2 0.56329 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 N 1S 0.00000 0.00000 0.09959 0.00000 0.00000
32 2S 0.00000 0.00000 -0.68525 0.00000 0.00000
33 3S 0.00000 0.00000 -0.45428 0.00000 0.00000
34 4S 0.00000 0.00000 -6.85156 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.32868
36 5PY 0.00000 0.00000 0.00000 0.32868 0.00000
37 5PZ 0.00000 0.00000 -0.93782 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.89165
39 6PY 0.00000 0.00000 0.00000 -0.89165 0.00000
40 6PZ 0.00000 0.00000 4.04301 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.15564
42 7PY 0.00000 0.00000 0.00000 -0.15564 0.00000
43 7PZ 0.00000 0.00000 2.10672 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.15611 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.12730
46 8D-1 0.00000 0.00000 0.00000 -0.12730 0.00000
47 8D+2 0.00000 0.09432 0.00000 0.00000 0.00000
48 8D-2 0.09432 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -1.81131 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.51884
51 9D-1 0.00000 0.00000 0.00000 0.51884 0.00000
52 9D+2 0.00000 -0.17347 0.00000 0.00000 0.00000
53 9D-2 -0.17347 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.09747 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.29920
56 10F-1 0.00000 0.00000 0.00000 0.29920 0.00000
57 10F+2 0.00000 -0.27105 0.00000 0.00000 0.00000
58 10F-2 -0.27105 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.30832 0.00000 0.00000
62 2S 0.00000 0.00000 6.37737 0.00000 0.00000
63 3S 0.00000 0.00000 1.13862 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 -0.81109
65 4PY 0.00000 0.00000 0.00000 -0.81109 0.00000
66 4PZ 0.00000 0.00000 0.26146 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 1.31853
68 5PY 0.00000 0.00000 0.00000 1.31853 0.00000
69 5PZ 0.00000 0.00000 2.89303 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.31138 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.85163
72 6D-1 0.00000 0.00000 0.00000 0.85163 0.00000
73 6D+2 0.00000 0.92061 0.00000 0.00000 0.00000
74 6D-2 0.92061 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 4.32538 4.32538 4.37508 4.92404 4.92404
1 1 C 1S 0.00000 0.00000 -0.02252 0.00000 0.00000
2 2S 0.00000 0.00000 -0.56800 0.00000 0.00000
3 3S 0.00000 0.00000 -0.36069 0.00000 0.00000
4 4S 0.00000 0.00000 -0.87022 0.00000 0.00000
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 0.00000 0.00000 0.10288 0.00000 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 0.00000 0.00000 2.62947 0.00000 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 0.00000 0.00000 0.40393 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.34223 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 -0.12824 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.12824
19 9D 0 0.00000 0.00000 -0.22661 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 0.12398 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.12398
24 10F 0 0.00000 0.00000 0.66034 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 -0.31225 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.31225
29 10F+3 -0.21996 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.21996 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.00000 -0.01900 0.00000 0.00000
32 2S 0.00000 0.00000 -0.73914 0.00000 0.00000
33 3S 0.00000 0.00000 -0.37113 0.00000 0.00000
34 4S 0.00000 0.00000 -0.39735 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.51684 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.38911 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.28135 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.27807 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 1.09823 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 1.09823
49 9D 0 0.00000 0.00000 -0.41887 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 -0.48288 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.48288
54 10F 0 0.00000 0.00000 0.28927 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 -0.32315 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.32315
59 10F+3 1.00022 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 1.00022 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.07138 0.00000 0.00000
62 2S 0.00000 0.00000 2.46073 0.00000 0.00000
63 3S 0.00000 0.00000 0.59642 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 -0.48089 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 1.95971 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.83817 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 -0.21061 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.21061
61 62 63 64 65
V V V V V
Eigenvalues -- 4.96286 4.96286 5.04811 5.04811 5.09522
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.25801
2 2S 0.00000 0.00000 0.00000 0.00000 -0.24065
3 3S 0.00000 0.00000 0.00000 0.00000 0.86431
4 4S 0.00000 0.00000 0.00000 0.00000 -1.09321
5 5PX -0.09282 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.09282 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.61735
8 6PX 1.35968 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 1.35968 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -3.74316
11 7PX 0.11130 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.11130 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -2.17295
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.26793
15 8D+1 -0.48467 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.48467 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.17323 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.17323 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.16331
20 9D+1 0.69401 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.69401 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.19142 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.19142 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.51375
25 10F+1 0.88499 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.88499 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.72653 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.72653 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 N 1S 0.00000 0.00000 0.00000 0.00000 -0.23751
32 2S 0.00000 0.00000 0.00000 0.00000 -0.06042
33 3S 0.00000 0.00000 0.00000 0.00000 0.79768
34 4S 0.00000 0.00000 0.00000 0.00000 4.41491
35 5PX 0.11004 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.11004 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.23758
38 6PX -0.80321 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 -0.80321 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 -1.63674
41 7PX -0.46273 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 -0.46273 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 -1.04916
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.64175
45 8D+1 -0.77784 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 -0.77784 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.42210 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.42210 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.20752
50 9D+1 1.21428 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 1.21428 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 -0.55301 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 -0.55301 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.18140
55 10F+1 -0.33174 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 -0.33174 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 1.03431 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 1.03431 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.04318
62 2S 0.00000 0.00000 0.00000 0.00000 -3.39384
63 3S 0.00000 0.00000 0.00000 0.00000 -0.83399
64 4PX -0.62760 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 -0.62760 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.77055
67 5PX -0.08140 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00000 -0.08140 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 -1.67139
70 6D 0 0.00000 0.00000 0.00000 0.00000 -1.12693
71 6D+1 -0.87115 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 -0.87115 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.28819 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.28819 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 5.45467 5.67323 5.67323 6.14359 6.63070
1 1 C 1S -0.16979 0.00000 0.00000 -0.32073 0.00000
2 2S -1.79851 0.00000 0.00000 0.37353 0.00000
3 3S -1.14449 0.00000 0.00000 1.34819 0.00000
4 4S -1.93761 0.00000 0.00000 -0.59447 0.00000
5 5PX 0.00000 0.13224 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.13224 0.00000 -0.14000
7 5PZ -0.31692 0.00000 0.00000 -0.06896 0.00000
8 6PX 0.00000 0.37819 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.37819 0.00000 2.34180
10 6PZ -2.71444 0.00000 0.00000 0.99817 0.00000
11 7PX 0.00000 0.15474 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.15474 0.00000 -0.03798
13 7PZ -0.76303 0.00000 0.00000 0.44600 0.00000
14 8D 0 -0.12911 0.00000 0.00000 1.35608 0.00000
15 8D+1 0.00000 0.85322 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.85322 0.00000 0.63687
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 0.29302 0.00000 0.00000 -0.97991 0.00000
20 9D+1 0.00000 1.02532 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 1.02532 0.00000 0.78656
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 -0.91425 0.00000 0.00000 0.59711 0.00000
25 10F+1 0.00000 -0.29085 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.29085 0.00000 2.06436
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 N 1S -0.09440 0.00000 0.00000 0.27382 0.00000
32 2S 0.14895 0.00000 0.00000 0.22759 0.00000
33 3S 0.37445 0.00000 0.00000 -0.63446 0.00000
34 4S 4.00447 0.00000 0.00000 -0.75129 0.00000
35 5PX 0.00000 0.34815 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.34815 0.00000 0.32254
37 5PZ 0.23825 0.00000 0.00000 0.18702 0.00000
38 6PX 0.00000 -0.78084 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 -0.78084 0.00000 -2.02900
40 6PZ -1.88164 0.00000 0.00000 0.91882 0.00000
41 7PX 0.00000 -0.49991 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 -0.49991 0.00000 -0.30251
43 7PZ -1.69789 0.00000 0.00000 0.14928 0.00000
44 8D 0 -0.35711 0.00000 0.00000 -0.97129 0.00000
45 8D+1 0.00000 -0.60081 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 -0.60081 0.00000 0.80948
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 1.57449 0.00000 0.00000 -0.15798 0.00000
50 9D+1 0.00000 1.19261 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 1.19261 0.00000 1.37065
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.99112 0.00000 0.00000 0.51744 0.00000
55 10F+1 0.00000 -0.89540 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 -0.89540 0.00000 -1.17549
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.98297 0.00000 0.00000 0.42502 0.00000
62 2S -0.51038 0.00000 0.00000 0.46868 0.00000
63 3S 0.15690 0.00000 0.00000 0.35085 0.00000
64 4PX 0.00000 0.25699 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.25699 0.00000 -0.78506
66 4PZ -0.85832 0.00000 0.00000 -0.34236 0.00000
67 5PX 0.00000 0.63579 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 0.63579 0.00000 -0.29035
69 5PZ 0.42911 0.00000 0.00000 -0.19670 0.00000
70 6D 0 0.27454 0.00000 0.00000 -0.73830 0.00000
71 6D+1 0.00000 0.75164 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.75164 0.00000 -0.83649
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74
V V V V
Eigenvalues -- 6.63070 6.89769 8.70218 15.27181
1 1 C 1S 0.00000 0.38964 -1.35276 1.53281
2 2S 0.00000 0.48639 -6.30704 8.24130
3 3S 0.00000 -1.44398 1.32211 -1.30337
4 4S 0.00000 1.34096 -2.93451 4.50982
5 5PX -0.14000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -1.12976 -0.45875 -0.09434
8 6PX 2.34180 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 3.17159 8.51717 6.77374
11 7PX -0.03798 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.48701 0.07463 -0.22238
14 8D 0 0.00000 -0.50819 -0.66709 1.38866
15 8D+1 0.63687 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.83414 -1.46077 3.30824
20 9D+1 0.78656 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 1.52085 1.56087 1.30447
25 10F+1 2.06436 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.23705 -0.87432 -1.70453
32 2S 0.00000 -0.40674 -3.58097 -7.96520
33 3S 0.00000 -1.54354 0.80705 1.72095
34 4S 0.00000 -1.49618 2.31277 -4.26113
35 5PX 0.32254 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.79326 0.25399 -0.35522
38 6PX -2.02900 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.09018 1.44616 5.84513
41 7PX -0.30251 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.25126 -0.92921 1.76251
44 8D 0 0.00000 -0.22277 -0.40156 -0.68923
45 8D+1 0.80948 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.69904 0.20886 -1.71212
50 9D+1 1.37065 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.72049 -0.07276 0.46194
55 10F+1 -1.17549 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 1.09606 0.72878 0.62131
62 2S 0.00000 0.62038 9.02585 -2.18820
63 3S 0.00000 -0.13576 0.28459 -0.93137
64 4PX -0.78506 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 1.02676 1.17138 0.17613
67 5PX -0.29035 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.06219 4.64511 -0.71159
70 6D 0 0.00000 0.09050 1.08150 -0.31378
71 6D+1 -0.83649 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99371
2 2S -0.09585 0.20810
3 3S 0.02191 0.04596 0.01212
4 4S -0.02925 0.07428 0.01619 0.03971
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04600
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00599 0.00579 0.00187 -0.02630 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06206
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.01237 -0.02260 -0.00424 -0.03301 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03667
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00732 -0.01927 -0.00441 -0.00743 0.00000
14 8D 0 -0.00414 0.01319 0.00301 0.00401 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00440
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 -0.00705 0.01267 0.00268 0.00589 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00623
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 0.00044 0.00028 0.00011 -0.00061 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00269
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 N 1S 0.00997 -0.01900 -0.00353 -0.01094 0.00000
32 2S -0.01952 0.03202 0.00569 0.01951 0.00000
33 3S -0.00446 0.00720 0.00123 0.00499 0.00000
34 4S 0.00840 -0.02972 -0.00776 0.00314 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05048
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.03233 -0.07700 -0.01819 0.00069 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06597
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.03961 -0.09138 -0.02158 0.00182 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04257
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.01741 -0.04150 -0.01016 0.00699 0.00000
44 8D 0 -0.00267 0.00592 0.00136 0.00025 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00360
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00425 0.00798 0.00183 -0.00019 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00670
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00052 -0.00128 -0.00030 0.00012 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00127
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.02024 0.05268 0.01140 0.03432 0.00000
62 2S -0.01311 0.04748 0.01014 0.04455 0.00000
63 3S -0.00170 0.00317 0.00040 0.00954 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00068
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ -0.00188 0.00470 0.00101 0.00341 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00235
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00414 -0.00500 -0.00113 0.00249 0.00000
70 6D 0 0.00000 -0.00068 -0.00019 0.00067 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.04600
7 5PZ 0.00000 0.07345
8 6PX 0.00000 0.00000 0.08374
9 6PY 0.06206 0.00000 0.00000 0.08374
10 6PZ 0.00000 0.06332 0.00000 0.00000 0.05830
11 7PX 0.00000 0.00000 0.04948 0.00000 0.00000
12 7PY 0.03667 0.00000 0.00000 0.04948 0.00000
13 7PZ 0.00000 0.00707 0.00000 0.00000 0.00850
14 8D 0 0.00000 0.00264 0.00000 0.00000 0.00054
15 8D+1 0.00000 0.00000 0.00594 0.00000 0.00000
16 8D-1 0.00440 0.00000 0.00000 0.00594 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 -0.00128 0.00000 0.00000 -0.00288
20 9D+1 0.00000 0.00000 0.00840 0.00000 0.00000
21 9D-1 0.00623 0.00000 0.00000 0.00840 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 0.00178 0.00000 0.00000 0.00153
25 10F+1 0.00000 0.00000 0.00364 0.00000 0.00000
26 10F-1 0.00269 0.00000 0.00000 0.00364 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 N 1S 0.00000 -0.01814 0.00000 0.00000 -0.01464
32 2S 0.00000 0.03929 0.00000 0.00000 0.02781
33 3S 0.00000 0.00951 0.00000 0.00000 0.00665
34 4S 0.00000 0.00044 0.00000 0.00000 0.00290
35 5PX 0.00000 0.00000 0.06812 0.00000 0.00000
36 5PY 0.05048 0.00000 0.00000 0.06812 0.00000
37 5PZ 0.00000 -0.05619 0.00000 0.00000 -0.03953
38 6PX 0.00000 0.00000 0.08901 0.00000 0.00000
39 6PY 0.06597 0.00000 0.00000 0.08901 0.00000
40 6PZ 0.00000 -0.06788 0.00000 0.00000 -0.04801
41 7PX 0.00000 0.00000 0.05743 0.00000 0.00000
42 7PY 0.04257 0.00000 0.00000 0.05743 0.00000
43 7PZ 0.00000 -0.03618 0.00000 0.00000 -0.02687
44 8D 0 0.00000 0.00479 0.00000 0.00000 0.00340
45 8D+1 0.00000 0.00000 -0.00485 0.00000 0.00000
46 8D-1 -0.00360 0.00000 0.00000 -0.00485 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00736 0.00000 0.00000 0.00539
50 9D+1 0.00000 0.00000 -0.00904 0.00000 0.00000
51 9D-1 -0.00670 0.00000 0.00000 -0.00904 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00163 0.00000 0.00000 -0.00125
55 10F+1 0.00000 0.00000 0.00171 0.00000 0.00000
56 10F-1 0.00127 0.00000 0.00000 0.00171 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.03784 0.00000 0.00000 -0.04003
62 2S 0.00000 -0.06886 0.00000 0.00000 -0.06639
63 3S 0.00000 -0.01720 0.00000 0.00000 -0.01560
64 4PX 0.00000 0.00000 0.00092 0.00000 0.00000
65 4PY 0.00068 0.00000 0.00000 0.00092 0.00000
66 4PZ 0.00000 -0.00434 0.00000 0.00000 -0.00441
67 5PX 0.00000 0.00000 0.00317 0.00000 0.00000
68 5PY 0.00235 0.00000 0.00000 0.00317 0.00000
69 5PZ 0.00000 -0.01158 0.00000 0.00000 -0.00942
70 6D 0 0.00000 -0.00240 0.00000 0.00000 -0.00201
71 6D+1 0.00000 0.00000 -0.00006 0.00000 0.00000
72 6D-1 -0.00005 0.00000 0.00000 -0.00006 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.02923
12 7PY 0.00000 0.02923
13 7PZ 0.00000 0.00000 0.00520
14 8D 0 0.00000 0.00000 -0.00080 0.00092
15 8D+1 0.00351 0.00000 0.00000 0.00000 0.00042
16 8D-1 0.00000 0.00351 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 -0.00054 0.00081 0.00000
20 9D+1 0.00496 0.00000 0.00000 0.00000 0.00060
21 9D-1 0.00000 0.00496 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 0.00014 0.00007 0.00000
25 10F+1 0.00215 0.00000 0.00000 0.00000 0.00026
26 10F-1 0.00000 0.00215 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 N 1S 0.00000 0.00000 -0.01264 -0.00268 0.00000
32 2S 0.00000 0.00000 0.02605 0.00505 0.00000
33 3S 0.00000 0.00000 0.00684 0.00122 0.00000
34 4S 0.00000 0.00000 0.01843 -0.00072 0.00000
35 5PX 0.04025 0.00000 0.00000 0.00000 0.00483
36 5PY 0.00000 0.04025 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00945 -0.00599 0.00000
38 6PX 0.05259 0.00000 0.00000 0.00000 0.00632
39 6PY 0.00000 0.05259 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.01168 -0.00710 0.00000
41 7PX 0.03393 0.00000 0.00000 0.00000 0.00408
42 7PY 0.00000 0.03393 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00921 -0.00306 0.00000
44 8D 0 0.00000 0.00000 -0.00015 0.00051 0.00000
45 8D+1 -0.00287 0.00000 0.00000 0.00000 -0.00034
46 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.00030 0.00070 0.00000
50 9D+1 -0.00534 0.00000 0.00000 0.00000 -0.00064
51 9D-1 0.00000 -0.00534 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.00009 -0.00013 0.00000
55 10F+1 0.00101 0.00000 0.00000 0.00000 0.00012
56 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 -0.00864 0.00215 0.00000
62 2S 0.00000 0.00000 -0.01123 0.00088 0.00000
63 3S 0.00000 0.00000 -0.00021 -0.00020 0.00000
64 4PX 0.00054 0.00000 0.00000 0.00000 0.00007
65 4PY 0.00000 0.00054 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 -0.00090 0.00016 0.00000
67 5PX 0.00188 0.00000 0.00000 0.00000 0.00023
68 5PY 0.00000 0.00188 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 -0.00090 -0.00068 0.00000
70 6D 0 0.00000 0.00000 -0.00019 -0.00012 0.00000
71 6D+1 -0.00004 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 -0.00004 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00042
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00106
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00084
21 9D-1 0.00060 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 -0.00003 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00036
26 10F-1 0.00026 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 N 1S 0.00000 0.00000 0.00000 -0.00350 0.00000
32 2S 0.00000 0.00000 0.00000 0.00882 0.00000
33 3S 0.00000 0.00000 0.00000 0.00230 0.00000
34 4S 0.00000 0.00000 0.00000 0.00298 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00683
36 5PY 0.00483 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 -0.00103 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00893
39 6PY 0.00632 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 -0.00101 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00576
42 7PY 0.00408 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00104 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00023 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00049
46 8D-1 -0.00034 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00023 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00091
51 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00017
56 10F-1 0.00012 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00418 0.00000
62 2S 0.00000 0.00000 0.00000 0.00459 0.00000
63 3S 0.00000 0.00000 0.00000 0.00116 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00009
65 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00038 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00032
68 5PY 0.00023 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 -0.00011 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00084
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00004
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00016
26 10F-1 0.00036 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 N 1S 0.00000 0.00000 0.00000 -0.00128 0.00000
32 2S 0.00000 0.00000 0.00000 0.00077 0.00000
33 3S 0.00000 0.00000 0.00000 0.00014 0.00000
34 4S 0.00000 0.00000 0.00000 -0.00015 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00296
36 5PY 0.00683 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 -0.00148 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00386
39 6PY 0.00893 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 -0.00179 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00249
42 7PY 0.00576 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 -0.00098 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00012 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00021
46 8D-1 -0.00049 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00019 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00039
51 9D-1 -0.00091 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.00004 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
56 10F-1 0.00017 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 -0.00088 0.00000
62 2S 0.00000 0.00000 0.00000 -0.00164 0.00000
63 3S 0.00000 0.00000 0.00000 -0.00043 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
65 4PY 0.00009 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 -0.00010 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
68 5PY 0.00032 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 -0.00028 0.00000
70 6D 0 0.00000 0.00000 0.00000 -0.00006 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00016
27 10F+2 0.00000 0.00000
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 0.00000
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00296 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00386 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00249 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 -0.00021 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 -0.00039 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00007 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00004 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00014 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 N 1S 1.00029
32 2S -0.11560 0.26421
33 3S 0.01304 0.06923 0.02013
34 4S -0.04973 0.14483 0.03902 0.09695
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05541
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.01164 0.03562 0.01056 0.05723 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07241
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.01288 0.04728 0.01401 0.07144 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04672
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.02309 0.06131 0.01696 0.05887 0.00000
44 8D 0 -0.00072 0.00257 0.00062 -0.00123 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00395
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00131 0.00206 0.00041 -0.00283 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00735
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00056 -0.00143 -0.00036 -0.00010 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00139
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00319 -0.00940 -0.00236 -0.00629 0.00000
62 2S 0.00917 -0.02509 -0.00618 -0.00531 0.00000
63 3S -0.00410 0.00934 0.00264 0.01039 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00075
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00033 -0.00165 -0.00043 -0.00078 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00258
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00334 -0.00847 -0.00210 -0.00056 0.00000
70 6D 0 0.00059 -0.00144 -0.00035 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PY 0.05541
37 5PZ 0.00000 0.09240
38 6PX 0.00000 0.00000 0.09462
39 6PY 0.07241 0.00000 0.00000 0.09462
40 6PZ 0.00000 0.11232 0.00000 0.00000 0.13662
41 7PX 0.00000 0.00000 0.06105 0.00000 0.00000
42 7PY 0.04672 0.00000 0.00000 0.06105 0.00000
43 7PZ 0.00000 0.06847 0.00000 0.00000 0.08386
44 8D 0 0.00000 -0.00584 0.00000 0.00000 -0.00703
45 8D+1 0.00000 0.00000 -0.00516 0.00000 0.00000
46 8D-1 -0.00395 0.00000 0.00000 -0.00516 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.00914 0.00000 0.00000 -0.01103
50 9D+1 0.00000 0.00000 -0.00961 0.00000 0.00000
51 9D-1 -0.00735 0.00000 0.00000 -0.00961 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00152 0.00000 0.00000 0.00182
55 10F+1 0.00000 0.00000 0.00182 0.00000 0.00000
56 10F-1 0.00139 0.00000 0.00000 0.00182 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.01046 0.00000 0.00000 0.01313
62 2S 0.00000 0.03554 0.00000 0.00000 0.04343
63 3S 0.00000 0.01725 0.00000 0.00000 0.02118
64 4PX 0.00000 0.00000 0.00098 0.00000 0.00000
65 4PY 0.00075 0.00000 0.00000 0.00098 0.00000
66 4PZ 0.00000 0.00154 0.00000 0.00000 0.00190
67 5PX 0.00000 0.00000 0.00337 0.00000 0.00000
68 5PY 0.00258 0.00000 0.00000 0.00337 0.00000
69 5PZ 0.00000 0.00975 0.00000 0.00000 0.01171
70 6D 0 0.00000 0.00198 0.00000 0.00000 0.00239
71 6D+1 0.00000 0.00000 -0.00007 0.00000 0.00000
72 6D-1 -0.00005 0.00000 0.00000 -0.00007 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PX 0.03939
42 7PY 0.00000 0.03939
43 7PZ 0.00000 0.00000 0.05598
44 8D 0 0.00000 0.00000 -0.00367 0.00046
45 8D+1 -0.00333 0.00000 0.00000 0.00000 0.00028
46 8D-1 0.00000 -0.00333 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.00605 0.00069 0.00000
50 9D+1 -0.00620 0.00000 0.00000 0.00000 0.00052
51 9D-1 0.00000 -0.00620 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00087 -0.00014 0.00000
55 10F+1 0.00117 0.00000 0.00000 0.00000 -0.00010
56 10F-1 0.00000 0.00117 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00938 -0.00099 0.00000
62 2S 0.00000 0.00000 0.02563 -0.00309 0.00000
63 3S 0.00000 0.00000 0.01407 -0.00106 0.00000
64 4PX 0.00063 0.00000 0.00000 0.00000 -0.00005
65 4PY 0.00000 0.00063 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00118 -0.00015 0.00000
67 5PX 0.00218 0.00000 0.00000 0.00000 -0.00018
68 5PY 0.00000 0.00218 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00585 -0.00086 0.00000
70 6D 0 0.00000 0.00000 0.00124 -0.00017 0.00000
71 6D+1 -0.00004 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 -0.00004 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00028
47 8D+2 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00104
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00098
51 9D-1 0.00052 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.00020 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00018
56 10F-1 -0.00010 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 -0.00185 0.00000
62 2S 0.00000 0.00000 0.00000 -0.00507 0.00000
63 3S 0.00000 0.00000 0.00000 -0.00178 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 -0.00010
65 4PY -0.00005 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 -0.00025 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 -0.00034
68 5PY -0.00018 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 -0.00129 0.00000
70 6D 0 0.00000 0.00000 0.00000 -0.00026 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00098
52 9D+2 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00004
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
56 10F-1 -0.00018 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00052 0.00000
62 2S 0.00000 0.00000 0.00000 0.00122 0.00000
63 3S 0.00000 0.00000 0.00000 0.00033 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
65 4PY -0.00010 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00007 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00006
68 5PY -0.00034 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00028 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00006 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10F-1 0.00003
57 10F+2 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00002 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00006 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 3 H 1S 0.03445
62 2S 0.04972 0.07814
63 3S 0.01030 0.01760 0.00547
64 4PX 0.00000 0.00000 0.00000 0.00001
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
66 4PZ 0.00359 0.00535 0.00112 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00003
69 5PZ 0.00485 0.00980 0.00249 0.00000 0.00000
70 6D 0 0.00110 0.00212 0.00055 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 4PZ 0.00038
67 5PX 0.00000 0.00012
68 5PY 0.00000 0.00000 0.00012
69 5PZ 0.00059 0.00000 0.00000 0.00192
70 6D 0 0.00013 0.00000 0.00000 0.00039 0.00008
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74
71 6D+1 0.00000
72 6D-1 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99371
2 2S -0.09585 0.20810
3 3S 0.02191 0.04596 0.01212
4 4S -0.02925 0.07428 0.01619 0.03971
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04600
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00599 0.00579 0.00187 -0.02630 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06206
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.01237 -0.02260 -0.00424 -0.03301 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03667
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00732 -0.01927 -0.00441 -0.00743 0.00000
14 8D 0 -0.00414 0.01319 0.00301 0.00401 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00440
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 -0.00705 0.01267 0.00268 0.00589 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00623
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 0.00044 0.00028 0.00011 -0.00061 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00269
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 N 1S 0.00997 -0.01900 -0.00353 -0.01094 0.00000
32 2S -0.01952 0.03202 0.00569 0.01951 0.00000
33 3S -0.00446 0.00720 0.00123 0.00499 0.00000
34 4S 0.00840 -0.02972 -0.00776 0.00314 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05048
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.03233 -0.07700 -0.01819 0.00069 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06597
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.03961 -0.09138 -0.02158 0.00182 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04257
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.01741 -0.04150 -0.01016 0.00699 0.00000
44 8D 0 -0.00267 0.00592 0.00136 0.00025 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00360
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00425 0.00798 0.00183 -0.00019 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00670
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00052 -0.00128 -0.00030 0.00012 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00127
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.02024 0.05268 0.01140 0.03432 0.00000
62 2S -0.01311 0.04748 0.01014 0.04455 0.00000
63 3S -0.00170 0.00317 0.00040 0.00954 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00068
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ -0.00188 0.00470 0.00101 0.00341 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00235
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00414 -0.00500 -0.00113 0.00249 0.00000
70 6D 0 0.00000 -0.00068 -0.00019 0.00067 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.04600
7 5PZ 0.00000 0.07345
8 6PX 0.00000 0.00000 0.08374
9 6PY 0.06206 0.00000 0.00000 0.08374
10 6PZ 0.00000 0.06332 0.00000 0.00000 0.05830
11 7PX 0.00000 0.00000 0.04948 0.00000 0.00000
12 7PY 0.03667 0.00000 0.00000 0.04948 0.00000
13 7PZ 0.00000 0.00707 0.00000 0.00000 0.00850
14 8D 0 0.00000 0.00264 0.00000 0.00000 0.00054
15 8D+1 0.00000 0.00000 0.00594 0.00000 0.00000
16 8D-1 0.00440 0.00000 0.00000 0.00594 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 -0.00128 0.00000 0.00000 -0.00288
20 9D+1 0.00000 0.00000 0.00840 0.00000 0.00000
21 9D-1 0.00623 0.00000 0.00000 0.00840 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 0.00178 0.00000 0.00000 0.00153
25 10F+1 0.00000 0.00000 0.00364 0.00000 0.00000
26 10F-1 0.00269 0.00000 0.00000 0.00364 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 N 1S 0.00000 -0.01814 0.00000 0.00000 -0.01464
32 2S 0.00000 0.03929 0.00000 0.00000 0.02781
33 3S 0.00000 0.00951 0.00000 0.00000 0.00665
34 4S 0.00000 0.00044 0.00000 0.00000 0.00290
35 5PX 0.00000 0.00000 0.06812 0.00000 0.00000
36 5PY 0.05048 0.00000 0.00000 0.06812 0.00000
37 5PZ 0.00000 -0.05619 0.00000 0.00000 -0.03953
38 6PX 0.00000 0.00000 0.08901 0.00000 0.00000
39 6PY 0.06597 0.00000 0.00000 0.08901 0.00000
40 6PZ 0.00000 -0.06788 0.00000 0.00000 -0.04801
41 7PX 0.00000 0.00000 0.05743 0.00000 0.00000
42 7PY 0.04257 0.00000 0.00000 0.05743 0.00000
43 7PZ 0.00000 -0.03618 0.00000 0.00000 -0.02687
44 8D 0 0.00000 0.00479 0.00000 0.00000 0.00340
45 8D+1 0.00000 0.00000 -0.00485 0.00000 0.00000
46 8D-1 -0.00360 0.00000 0.00000 -0.00485 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00736 0.00000 0.00000 0.00539
50 9D+1 0.00000 0.00000 -0.00904 0.00000 0.00000
51 9D-1 -0.00670 0.00000 0.00000 -0.00904 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00163 0.00000 0.00000 -0.00125
55 10F+1 0.00000 0.00000 0.00171 0.00000 0.00000
56 10F-1 0.00127 0.00000 0.00000 0.00171 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.03784 0.00000 0.00000 -0.04003
62 2S 0.00000 -0.06886 0.00000 0.00000 -0.06639
63 3S 0.00000 -0.01720 0.00000 0.00000 -0.01560
64 4PX 0.00000 0.00000 0.00092 0.00000 0.00000
65 4PY 0.00068 0.00000 0.00000 0.00092 0.00000
66 4PZ 0.00000 -0.00434 0.00000 0.00000 -0.00441
67 5PX 0.00000 0.00000 0.00317 0.00000 0.00000
68 5PY 0.00235 0.00000 0.00000 0.00317 0.00000
69 5PZ 0.00000 -0.01158 0.00000 0.00000 -0.00942
70 6D 0 0.00000 -0.00240 0.00000 0.00000 -0.00201
71 6D+1 0.00000 0.00000 -0.00006 0.00000 0.00000
72 6D-1 -0.00005 0.00000 0.00000 -0.00006 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.02923
12 7PY 0.00000 0.02923
13 7PZ 0.00000 0.00000 0.00520
14 8D 0 0.00000 0.00000 -0.00080 0.00092
15 8D+1 0.00351 0.00000 0.00000 0.00000 0.00042
16 8D-1 0.00000 0.00351 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 -0.00054 0.00081 0.00000
20 9D+1 0.00496 0.00000 0.00000 0.00000 0.00060
21 9D-1 0.00000 0.00496 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 0.00014 0.00007 0.00000
25 10F+1 0.00215 0.00000 0.00000 0.00000 0.00026
26 10F-1 0.00000 0.00215 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 N 1S 0.00000 0.00000 -0.01264 -0.00268 0.00000
32 2S 0.00000 0.00000 0.02605 0.00505 0.00000
33 3S 0.00000 0.00000 0.00684 0.00122 0.00000
34 4S 0.00000 0.00000 0.01843 -0.00072 0.00000
35 5PX 0.04025 0.00000 0.00000 0.00000 0.00483
36 5PY 0.00000 0.04025 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00945 -0.00599 0.00000
38 6PX 0.05259 0.00000 0.00000 0.00000 0.00632
39 6PY 0.00000 0.05259 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.01168 -0.00710 0.00000
41 7PX 0.03393 0.00000 0.00000 0.00000 0.00408
42 7PY 0.00000 0.03393 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00921 -0.00306 0.00000
44 8D 0 0.00000 0.00000 -0.00015 0.00051 0.00000
45 8D+1 -0.00287 0.00000 0.00000 0.00000 -0.00034
46 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.00030 0.00070 0.00000
50 9D+1 -0.00534 0.00000 0.00000 0.00000 -0.00064
51 9D-1 0.00000 -0.00534 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.00009 -0.00013 0.00000
55 10F+1 0.00101 0.00000 0.00000 0.00000 0.00012
56 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 -0.00864 0.00215 0.00000
62 2S 0.00000 0.00000 -0.01123 0.00088 0.00000
63 3S 0.00000 0.00000 -0.00021 -0.00020 0.00000
64 4PX 0.00054 0.00000 0.00000 0.00000 0.00007
65 4PY 0.00000 0.00054 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 -0.00090 0.00016 0.00000
67 5PX 0.00188 0.00000 0.00000 0.00000 0.00023
68 5PY 0.00000 0.00188 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 -0.00090 -0.00068 0.00000
70 6D 0 0.00000 0.00000 -0.00019 -0.00012 0.00000
71 6D+1 -0.00004 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 -0.00004 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00042
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00106
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00084
21 9D-1 0.00060 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 -0.00003 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00036
26 10F-1 0.00026 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 N 1S 0.00000 0.00000 0.00000 -0.00350 0.00000
32 2S 0.00000 0.00000 0.00000 0.00882 0.00000
33 3S 0.00000 0.00000 0.00000 0.00230 0.00000
34 4S 0.00000 0.00000 0.00000 0.00298 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00683
36 5PY 0.00483 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 -0.00103 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00893
39 6PY 0.00632 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 -0.00101 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00576
42 7PY 0.00408 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00104 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00023 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00049
46 8D-1 -0.00034 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00023 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00091
51 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00017
56 10F-1 0.00012 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00418 0.00000
62 2S 0.00000 0.00000 0.00000 0.00459 0.00000
63 3S 0.00000 0.00000 0.00000 0.00116 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00009
65 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00038 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00032
68 5PY 0.00023 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 -0.00011 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00084
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00004
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00016
26 10F-1 0.00036 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 N 1S 0.00000 0.00000 0.00000 -0.00128 0.00000
32 2S 0.00000 0.00000 0.00000 0.00077 0.00000
33 3S 0.00000 0.00000 0.00000 0.00014 0.00000
34 4S 0.00000 0.00000 0.00000 -0.00015 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00296
36 5PY 0.00683 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 -0.00148 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00386
39 6PY 0.00893 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 -0.00179 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00249
42 7PY 0.00576 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 -0.00098 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00012 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00021
46 8D-1 -0.00049 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00019 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00039
51 9D-1 -0.00091 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.00004 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
56 10F-1 0.00017 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 -0.00088 0.00000
62 2S 0.00000 0.00000 0.00000 -0.00164 0.00000
63 3S 0.00000 0.00000 0.00000 -0.00043 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
65 4PY 0.00009 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 -0.00010 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
68 5PY 0.00032 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 -0.00028 0.00000
70 6D 0 0.00000 0.00000 0.00000 -0.00006 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00016
27 10F+2 0.00000 0.00000
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 0.00000
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00296 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00386 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00249 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 -0.00021 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 -0.00039 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00007 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00004 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00014 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 N 1S 1.00029
32 2S -0.11560 0.26421
33 3S 0.01304 0.06923 0.02013
34 4S -0.04973 0.14483 0.03902 0.09695
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05541
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.01164 0.03562 0.01056 0.05723 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07241
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.01288 0.04728 0.01401 0.07144 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04672
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.02309 0.06131 0.01696 0.05887 0.00000
44 8D 0 -0.00072 0.00257 0.00062 -0.00123 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00395
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00131 0.00206 0.00041 -0.00283 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00735
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00056 -0.00143 -0.00036 -0.00010 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00139
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00319 -0.00940 -0.00236 -0.00629 0.00000
62 2S 0.00917 -0.02509 -0.00618 -0.00531 0.00000
63 3S -0.00410 0.00934 0.00264 0.01039 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00075
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00033 -0.00165 -0.00043 -0.00078 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00258
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00334 -0.00847 -0.00210 -0.00056 0.00000
70 6D 0 0.00059 -0.00144 -0.00035 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PY 0.05541
37 5PZ 0.00000 0.09240
38 6PX 0.00000 0.00000 0.09462
39 6PY 0.07241 0.00000 0.00000 0.09462
40 6PZ 0.00000 0.11232 0.00000 0.00000 0.13662
41 7PX 0.00000 0.00000 0.06105 0.00000 0.00000
42 7PY 0.04672 0.00000 0.00000 0.06105 0.00000
43 7PZ 0.00000 0.06847 0.00000 0.00000 0.08386
44 8D 0 0.00000 -0.00584 0.00000 0.00000 -0.00703
45 8D+1 0.00000 0.00000 -0.00516 0.00000 0.00000
46 8D-1 -0.00395 0.00000 0.00000 -0.00516 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.00914 0.00000 0.00000 -0.01103
50 9D+1 0.00000 0.00000 -0.00961 0.00000 0.00000
51 9D-1 -0.00735 0.00000 0.00000 -0.00961 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00152 0.00000 0.00000 0.00182
55 10F+1 0.00000 0.00000 0.00182 0.00000 0.00000
56 10F-1 0.00139 0.00000 0.00000 0.00182 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.01046 0.00000 0.00000 0.01313
62 2S 0.00000 0.03554 0.00000 0.00000 0.04343
63 3S 0.00000 0.01725 0.00000 0.00000 0.02118
64 4PX 0.00000 0.00000 0.00098 0.00000 0.00000
65 4PY 0.00075 0.00000 0.00000 0.00098 0.00000
66 4PZ 0.00000 0.00154 0.00000 0.00000 0.00190
67 5PX 0.00000 0.00000 0.00337 0.00000 0.00000
68 5PY 0.00258 0.00000 0.00000 0.00337 0.00000
69 5PZ 0.00000 0.00975 0.00000 0.00000 0.01171
70 6D 0 0.00000 0.00198 0.00000 0.00000 0.00239
71 6D+1 0.00000 0.00000 -0.00007 0.00000 0.00000
72 6D-1 -0.00005 0.00000 0.00000 -0.00007 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PX 0.03939
42 7PY 0.00000 0.03939
43 7PZ 0.00000 0.00000 0.05598
44 8D 0 0.00000 0.00000 -0.00367 0.00046
45 8D+1 -0.00333 0.00000 0.00000 0.00000 0.00028
46 8D-1 0.00000 -0.00333 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.00605 0.00069 0.00000
50 9D+1 -0.00620 0.00000 0.00000 0.00000 0.00052
51 9D-1 0.00000 -0.00620 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00087 -0.00014 0.00000
55 10F+1 0.00117 0.00000 0.00000 0.00000 -0.00010
56 10F-1 0.00000 0.00117 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00938 -0.00099 0.00000
62 2S 0.00000 0.00000 0.02563 -0.00309 0.00000
63 3S 0.00000 0.00000 0.01407 -0.00106 0.00000
64 4PX 0.00063 0.00000 0.00000 0.00000 -0.00005
65 4PY 0.00000 0.00063 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00118 -0.00015 0.00000
67 5PX 0.00218 0.00000 0.00000 0.00000 -0.00018
68 5PY 0.00000 0.00218 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00585 -0.00086 0.00000
70 6D 0 0.00000 0.00000 0.00124 -0.00017 0.00000
71 6D+1 -0.00004 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 -0.00004 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00028
47 8D+2 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00104
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00098
51 9D-1 0.00052 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.00020 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00018
56 10F-1 -0.00010 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 -0.00185 0.00000
62 2S 0.00000 0.00000 0.00000 -0.00507 0.00000
63 3S 0.00000 0.00000 0.00000 -0.00178 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 -0.00010
65 4PY -0.00005 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 -0.00025 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 -0.00034
68 5PY -0.00018 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 -0.00129 0.00000
70 6D 0 0.00000 0.00000 0.00000 -0.00026 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00098
52 9D+2 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00004
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
56 10F-1 -0.00018 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00052 0.00000
62 2S 0.00000 0.00000 0.00000 0.00122 0.00000
63 3S 0.00000 0.00000 0.00000 0.00033 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
65 4PY -0.00010 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00007 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00006
68 5PY -0.00034 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00028 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00006 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10F-1 0.00003
57 10F+2 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00002 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00006 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 3 H 1S 0.03445
62 2S 0.04972 0.07814
63 3S 0.01030 0.01760 0.00547
64 4PX 0.00000 0.00000 0.00000 0.00001
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
66 4PZ 0.00359 0.00535 0.00112 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00003
69 5PZ 0.00485 0.00980 0.00249 0.00000 0.00000
70 6D 0 0.00110 0.00212 0.00055 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 4PZ 0.00038
67 5PX 0.00000 0.00012
68 5PY 0.00000 0.00000 0.00012
69 5PZ 0.00059 0.00000 0.00000 0.00192
70 6D 0 0.00013 0.00000 0.00000 0.00039 0.00008
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74
71 6D+1 0.00000
72 6D-1 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.98742
2 2S -0.01981 0.41620
3 3S 0.02265 0.07032 0.02424
4 4S -0.00863 0.12403 0.01735 0.07942
5 5PX 0.00000 0.00000 0.00000 0.00000 0.09200
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 0.07591
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 0.01628
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 N 1S 0.00000 -0.00192 -0.00007 -0.00140 0.00000
32 2S -0.00174 0.02431 0.00240 0.01763 0.00000
33 3S -0.00004 0.00300 0.00019 0.00249 0.00000
34 4S 0.00138 -0.03133 -0.00489 0.00432 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00234
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00037 0.02227 0.00336 -0.00010 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01596
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00849 0.07960 0.01626 -0.00093 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01310
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00501 0.05278 0.00975 -0.00749 0.00000
44 8D 0 -0.00010 0.00114 0.00036 0.00001 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00052
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00169 0.00528 0.00174 -0.00004 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00398
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00011 0.00014 0.00013 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00054
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00045 0.02615 0.00255 0.01837 0.00000
62 2S -0.00212 0.04803 0.00635 0.05239 0.00000
63 3S -0.00028 0.00354 0.00026 0.01499 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00008
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ -0.00010 0.00213 0.00039 0.00070 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00086
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00140 -0.00554 -0.00115 0.00169 0.00000
70 6D 0 0.00000 -0.00021 -0.00011 0.00005 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.09200
7 5PZ 0.00000 0.14691
8 6PX 0.00000 0.00000 0.16748
9 6PY 0.07591 0.00000 0.00000 0.16748
10 6PZ 0.00000 0.07745 0.00000 0.00000 0.11660
11 7PX 0.00000 0.00000 0.06674 0.00000 0.00000
12 7PY 0.01628 0.00000 0.00000 0.06674 0.00000
13 7PZ 0.00000 0.00314 0.00000 0.00000 0.01147
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 N 1S 0.00000 -0.00048 0.00000 0.00000 -0.00335
32 2S 0.00000 0.01650 0.00000 0.00000 0.03001
33 3S 0.00000 0.00208 0.00000 0.00000 0.00525
34 4S 0.00000 0.00013 0.00000 0.00000 0.00251
35 5PX 0.00000 0.00000 0.01393 0.00000 0.00000
36 5PY 0.00234 0.00000 0.00000 0.01393 0.00000
37 5PZ 0.00000 0.01550 0.00000 0.00000 0.01620
38 6PX 0.00000 0.00000 0.05832 0.00000 0.00000
39 6PY 0.01596 0.00000 0.00000 0.05832 0.00000
40 6PZ 0.00000 0.04380 0.00000 0.00000 0.03605
41 7PX 0.00000 0.00000 0.05390 0.00000 0.00000
42 7PY 0.01310 0.00000 0.00000 0.05390 0.00000
43 7PZ 0.00000 0.00489 0.00000 0.00000 0.00319
44 8D 0 0.00000 0.00190 0.00000 0.00000 0.00048
45 8D+1 0.00000 0.00000 0.00126 0.00000 0.00000
46 8D-1 0.00052 0.00000 0.00000 0.00126 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00320 0.00000 0.00000 -0.00001
50 9D+1 0.00000 0.00000 0.00881 0.00000 0.00000
51 9D-1 0.00398 0.00000 0.00000 0.00881 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00077 0.00000 0.00000 -0.00005
55 10F+1 0.00000 0.00000 0.00057 0.00000 0.00000
56 10F-1 0.00054 0.00000 0.00000 0.00057 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.01153 0.00000 0.00000 0.03505
62 2S 0.00000 0.03002 0.00000 0.00000 0.07413
63 3S 0.00000 0.00282 0.00000 0.00000 0.00874
64 4PX 0.00000 0.00000 0.00033 0.00000 0.00000
65 4PY 0.00008 0.00000 0.00000 0.00033 0.00000
66 4PZ 0.00000 0.00232 0.00000 0.00000 0.00228
67 5PX 0.00000 0.00000 0.00290 0.00000 0.00000
68 5PY 0.00086 0.00000 0.00000 0.00290 0.00000
69 5PZ 0.00000 0.00604 0.00000 0.00000 0.00487
70 6D 0 0.00000 0.00151 0.00000 0.00000 0.00017
71 6D+1 0.00000 0.00000 -0.00003 0.00000 0.00000
72 6D-1 -0.00002 0.00000 0.00000 -0.00003 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.05847
12 7PY 0.00000 0.05847
13 7PZ 0.00000 0.00000 0.01040
14 8D 0 0.00000 0.00000 0.00000 0.00185
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00084
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 0.00086 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00063
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 N 1S 0.00000 0.00000 -0.00238 -0.00026 0.00000
32 2S 0.00000 0.00000 0.02843 0.00210 0.00000
33 3S 0.00000 0.00000 0.00469 0.00051 0.00000
34 4S 0.00000 0.00000 0.02299 -0.00009 0.00000
35 5PX 0.00699 0.00000 0.00000 0.00000 0.00090
36 5PY 0.00000 0.00699 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.00012 0.00290 0.00000
38 6PX 0.03381 0.00000 0.00000 0.00000 0.00293
39 6PY 0.00000 0.03381 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00045 0.00283 0.00000
41 7PX 0.04660 0.00000 0.00000 0.00000 0.00097
42 7PY 0.00000 0.04660 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00413 -0.00025 0.00000
44 8D 0 0.00000 0.00000 0.00001 0.00024 0.00000
45 8D+1 0.00023 0.00000 0.00000 0.00000 0.00015
46 8D-1 0.00000 0.00023 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00009 0.00002 0.00000
50 9D+1 0.00242 0.00000 0.00000 0.00000 0.00042
51 9D-1 0.00000 0.00242 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00003 0.00000
55 10F+1 0.00004 0.00000 0.00000 0.00000 0.00008
56 10F-1 0.00000 0.00004 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00583 0.00111 0.00000
62 2S 0.00000 0.00000 0.01344 0.00026 0.00000
63 3S 0.00000 0.00000 0.00022 -0.00001 0.00000
64 4PX 0.00015 0.00000 0.00000 0.00000 -0.00002
65 4PY 0.00000 0.00015 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 -0.00002 0.00011 0.00000
67 5PX 0.00172 0.00000 0.00000 0.00000 -0.00011
68 5PY 0.00000 0.00172 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 -0.00021 -0.00006 0.00000
70 6D 0 0.00000 0.00000 -0.00002 -0.00004 0.00000
71 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00084
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00212
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00169
21 9D-1 0.00063 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 N 1S 0.00000 0.00000 0.00000 -0.00116 0.00000
32 2S 0.00000 0.00000 0.00000 0.00855 0.00000
33 3S 0.00000 0.00000 0.00000 0.00219 0.00000
34 4S 0.00000 0.00000 0.00000 0.00147 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00310
36 5PY 0.00090 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00015 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00972
39 6PY 0.00293 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00522
42 7PY 0.00097 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00051 0.00000
44 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00014
46 8D-1 0.00015 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 -0.00006 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055
51 9D-1 0.00042 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
56 10F-1 0.00008 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00396 0.00000
62 2S 0.00000 0.00000 0.00000 0.00365 0.00000
63 3S 0.00000 0.00000 0.00000 0.00024 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 -0.00006
65 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 -0.00039
68 5PY -0.00011 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00004 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00169
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00009
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00032
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 N 1S 0.00000 0.00000 0.00000 -0.00040 0.00000
32 2S 0.00000 0.00000 0.00000 0.00027 0.00000
33 3S 0.00000 0.00000 0.00000 0.00010 0.00000
34 4S 0.00000 0.00000 0.00000 -0.00001 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00154
36 5PY 0.00310 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00068 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00266
39 6PY 0.00972 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00042
42 7PY 0.00522 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 -0.00011 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00002 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013
46 8D-1 0.00014 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00012
51 9D-1 0.00055 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
56 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00065 0.00000
62 2S 0.00000 0.00000 0.00000 0.00034 0.00000
63 3S 0.00000 0.00000 0.00000 0.00001 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00003
65 4PY -0.00006 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00008
68 5PY -0.00039 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00032
27 10F+2 0.00000 0.00000
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 0.00000
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00154 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00266 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00042 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00013 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00012 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00003 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00008 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 N 1S 2.00058
32 2S -0.02372 0.52843
33 3S 0.01367 0.10500 0.04026
34 4S -0.01466 0.24093 0.04120 0.19389
35 5PX 0.00000 0.00000 0.00000 0.00000 0.11081
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.08826
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.02030
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.00003 0.00000 -0.00042 0.00000
62 2S 0.00002 -0.00155 -0.00009 -0.00131 0.00000
63 3S -0.00014 0.00277 0.00037 0.00624 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 -0.00001 0.00000 -0.00005 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00001 -0.00109 -0.00007 -0.00019 0.00000
70 6D 0 0.00000 -0.00003 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PY 0.11081
37 5PZ 0.00000 0.18480
38 6PX 0.00000 0.00000 0.18924
39 6PY 0.08826 0.00000 0.00000 0.18924
40 6PZ 0.00000 0.13691 0.00000 0.00000 0.27324
41 7PX 0.00000 0.00000 0.08148 0.00000 0.00000
42 7PY 0.02030 0.00000 0.00000 0.08148 0.00000
43 7PZ 0.00000 0.02975 0.00000 0.00000 0.11192
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012
62 2S 0.00000 -0.00053 0.00000 0.00000 -0.00516
63 3S 0.00000 -0.00104 0.00000 0.00000 -0.00557
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00003
67 5PX 0.00000 0.00000 0.00012 0.00000 0.00000
68 5PY 0.00001 0.00000 0.00000 0.00012 0.00000
69 5PZ 0.00000 -0.00033 0.00000 0.00000 -0.00286
70 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00013
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PX 0.07878
42 7PY 0.00000 0.07878
43 7PZ 0.00000 0.00000 0.11197
44 8D 0 0.00000 0.00000 0.00000 0.00093
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00056
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00071 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 -0.00205 0.00000 0.00000
62 2S 0.00000 0.00000 -0.01492 -0.00006 0.00000
63 3S 0.00000 0.00000 -0.01123 -0.00003 0.00000
64 4PX 0.00003 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00003 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 -0.00022 0.00000 0.00000
67 5PX 0.00044 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00044 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 -0.00376 -0.00004 0.00000
70 6D 0 0.00000 0.00000 -0.00017 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00056
47 8D+2 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00207
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00195
51 9D-1 0.00055 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 -0.00008 0.00000
62 2S 0.00000 0.00000 0.00000 -0.00108 0.00000
63 3S 0.00000 0.00000 0.00000 -0.00033 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00004
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 -0.00050 0.00000
70 6D 0 0.00000 0.00000 0.00000 -0.00004 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00195
52 9D+2 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00009
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
62 2S 0.00000 0.00000 0.00000 -0.00005 0.00000
63 3S 0.00000 0.00000 0.00000 -0.00001 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00004 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10F-1 0.00007
57 10F+2 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 3 H 1S 0.06891
62 2S 0.07023 0.15628
63 3S 0.00770 0.02776 0.01093
64 4PX 0.00000 0.00000 0.00000 0.00002
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00002
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00004 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00004
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 4PZ 0.00076
67 5PX 0.00000 0.00024
68 5PY 0.00000 0.00000 0.00024
69 5PZ 0.00072 0.00000 0.00000 0.00384
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00016
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74
71 6D+1 0.00000
72 6D-1 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96390 0.98195 0.98195 0.00000
2 2S 0.82010 0.41005 0.41005 0.00000
3 3S 0.17208 0.08604 0.08604 0.00000
4 4S 0.31484 0.15742 0.15742 0.00000
5 5PX 0.22156 0.11078 0.11078 0.00000
6 5PY 0.22156 0.11078 0.11078 0.00000
7 5PZ 0.37000 0.18500 0.18500 0.00000
8 6PX 0.45013 0.22506 0.22506 0.00000
9 6PY 0.45013 0.22506 0.22506 0.00000
10 6PZ 0.42104 0.21052 0.21052 0.00000
11 7PX 0.23345 0.11672 0.11672 0.00000
12 7PY 0.23345 0.11672 0.11672 0.00000
13 7PZ 0.10251 0.05125 0.05125 0.00000
14 8D 0 0.01211 0.00605 0.00605 0.00000
15 8D+1 0.00679 0.00340 0.00340 0.00000
16 8D-1 0.00679 0.00340 0.00340 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.02246 0.01123 0.01123 0.00000
20 9D+1 0.02062 0.01031 0.01031 0.00000
21 9D-1 0.02062 0.01031 0.01031 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00165 0.00082 0.00082 0.00000
25 10F+1 0.00532 0.00266 0.00266 0.00000
26 10F-1 0.00532 0.00266 0.00266 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 1.96434 0.98217 0.98217 0.00000
32 2S 0.97917 0.48958 0.48958 0.00000
33 3S 0.22080 0.11040 0.11040 0.00000
34 4S 0.46210 0.23105 0.23105 0.00000
35 5PX 0.24818 0.12409 0.12409 0.00000
36 5PY 0.24818 0.12409 0.12409 0.00000
37 5PZ 0.41001 0.20500 0.20500 0.00000
38 6PX 0.48249 0.24124 0.24124 0.00000
39 6PY 0.48249 0.24124 0.24124 0.00000
40 6PZ 0.67773 0.33887 0.33887 0.00000
41 7PX 0.30122 0.15061 0.15061 0.00000
42 7PY 0.30122 0.15061 0.15061 0.00000
43 7PZ 0.28369 0.14184 0.14184 0.00000
44 8D 0 0.00555 0.00278 0.00278 0.00000
45 8D+1 0.00355 0.00177 0.00177 0.00000
46 8D-1 0.00355 0.00177 0.00177 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00927 0.00464 0.00464 0.00000
50 9D+1 0.01884 0.00942 0.00942 0.00000
51 9D-1 0.01884 0.00942 0.00942 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00091 0.00046 0.00046 0.00000
55 10F+1 0.00135 0.00067 0.00067 0.00000
56 10F-1 0.00135 0.00067 0.00067 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.24888 0.12444 0.12444 0.00000
62 2S 0.45603 0.22802 0.22802 0.00000
63 3S 0.06795 0.03398 0.03398 0.00000
64 4PX 0.00060 0.00030 0.00030 0.00000
65 4PY 0.00060 0.00030 0.00030 0.00000
66 4PZ 0.00899 0.00449 0.00449 0.00000
67 5PX 0.00596 0.00298 0.00298 0.00000
68 5PY 0.00596 0.00298 0.00298 0.00000
69 5PZ 0.00274 0.00137 0.00137 0.00000
70 6D 0 0.00114 0.00057 0.00057 0.00000
71 6D+1 -0.00006 -0.00003 -0.00003 0.00000
72 6D-1 -0.00006 -0.00003 -0.00003 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 4.662748 1.024676 0.389012
2 N 1.024676 6.144830 -0.044676
3 H 0.389012 -0.044676 0.454395
Atomic-Atomic Spin Densities.
1 2 3
1 C 0.000000 0.000000 0.000000
2 N 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.076437 0.000000
2 N -0.124831 0.000000
3 H 0.201268 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.124831 0.000000
2 N -0.124831 0.000000
Electronic spatial extent (au): <R**2>= 49.4579
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -3.2559 Tot= 3.2559
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.8795 YY= -11.8795 ZZ= -9.4890
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7968 YY= -0.7968 ZZ= 1.5937
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -7.9223 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3450 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.3450 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -11.9358 YYYY= -11.9358 ZZZZ= -34.4266 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.9786 XXZZ= -8.9701 YYZZ= -8.9701
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.394391696004D+01 E-N=-2.653996877907D+02 KE= 9.271080784089D+01
Symmetry A1 KE= 8.731856356696D+01
Symmetry A2 KE= 5.263973781761D-51
Symmetry B1 KE= 2.696122136966D+00
Symmetry B2 KE= 2.696122136966D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.597476 22.126988
2 O -11.290078 16.008335
3 O -1.236089 2.254788
4 O -0.811221 1.286765
5 O -0.580876 1.982407
6 O -0.495991 1.348061
7 O -0.495991 1.348061
8 V 0.141823 0.474184
9 V 0.167354 1.143444
10 V 0.167354 1.143444
11 V 0.240751 0.656832
12 V 0.446488 1.094945
13 V 0.446488 1.094945
14 V 0.475582 0.871170
15 V 0.564723 1.637551
16 V 0.621760 0.906096
17 V 0.714633 1.615046
18 V 0.714633 1.615046
19 V 0.810446 1.097980
20 V 0.810446 1.097980
21 V 0.864661 1.230069
22 V 0.864661 1.230069
23 V 0.979801 2.178360
24 V 1.194747 2.434020
25 V 1.386659 1.846064
26 V 1.386659 1.846064
27 V 1.420528 1.753597
28 V 1.420528 1.753597
29 V 1.606351 2.596613
30 V 1.768515 3.438069
31 V 1.923706 2.583908
32 V 1.923706 2.583908
33 V 2.076478 4.099787
34 V 2.333907 4.954298
35 V 2.333907 4.954298
36 V 2.489357 3.752231
37 V 2.856978 4.596803
38 V 2.929021 3.411552
39 V 2.929021 3.411552
40 V 2.929473 3.440430
41 V 2.929473 3.440430
42 V 3.038435 3.953175
43 V 3.038435 3.953175
44 V 3.230315 4.350626
45 V 3.230315 4.350626
46 V 3.449369 5.726813
47 V 3.449369 5.726813
48 V 3.468090 5.122711
49 V 3.575508 5.808154
50 V 3.575508 5.808154
51 V 3.834569 4.336043
52 V 3.834569 4.336043
53 V 4.040983 6.905728
54 V 4.314545 5.092666
55 V 4.314545 5.092666
56 V 4.325375 4.982328
57 V 4.325375 4.982328
58 V 4.375083 5.785879
59 V 4.924044 6.600769
60 V 4.924044 6.600769
61 V 4.962858 6.238032
62 V 4.962858 6.238032
63 V 5.048114 5.840891
64 V 5.048114 5.840891
65 V 5.095222 8.049170
66 V 5.454669 6.792001
67 V 5.673230 6.823194
68 V 5.673230 6.823194
69 V 6.143587 9.822405
70 V 6.630697 7.875975
71 V 6.630697 7.875975
72 V 6.897693 11.531380
73 V 8.702180 19.970711
74 V 15.271808 35.795467
Total kinetic energy from orbitals= 9.271080784089D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 N(14) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 03:39:28 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\C1H1N1\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174191\X,1,
1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\State
=1-SG\HF=-92.9082451\MP2=-93.2531289\MP3=-93.2525039\PUHF=-92.9082451\
PMP2-0=-93.2531289\MP4SDQ=-93.2583735\CCSD=-93.2572452\CCSD(T)=-93.275
0684\RMSD=6.735e-09\PG=C*V [C*(H1C1N1)]\\@
IT MATTERS NOT HOW DEEP YOU PLOW,
BUT HOW LONG YOU STAY IN THE FURROW.
Job cpu time: 0 days 0 hours 1 minutes 43.9 seconds.
File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:39:28 2019.
Reference in New Issue View Git Blame Copy Permalink