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srDFT_G2/G09/Small_core/Molecules/avdz/CH4.out

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aug
2019-04-05 20:48:30 +02:00
Entering Gaussian System, Link 0=g09
Input=CH4.inp
Output=CH4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7072.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7073.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 15:05:36 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 RCH
H 1 RCH 2 109.47122
H 1 RCH 2 109.47122 3 109.47122 1
H 1 RCH 2 109.47122 3 109.47122 -1
Variables:
RCH 1.09185
5 tetrahedral angles replaced.
NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
5 tetrahedral angles replaced.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5
IAtWgt= 12 1 1 1 1
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.091854
3 1 0 1.029410 0.000000 -0.363951
4 1 0 -0.514705 0.891495 -0.363951
5 1 0 -0.514705 -0.891495 -0.363951
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.091854 0.000000
3 H 1.091854 1.782990 0.000000
4 H 1.091854 1.782990 1.782990 0.000000
5 H 1.091854 1.782990 1.782990 1.782990 0.000000
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.630382 0.630382 0.630382
3 1 0 -0.630382 -0.630382 0.630382
4 1 0 0.630382 -0.630382 -0.630382
5 1 0 -0.630382 0.630382 -0.630382
---------------------------------------------------------------------
Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648
Leave Link 202 at Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 53 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.4690000000D-01 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.4041000000D-01 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.1510000000D+00 0.1000000000D+01
Atom H2 Shell 10 S 3 bf 24 - 24 1.191249925884 1.191249925884 1.191249925884
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 11 S 1 bf 25 - 25 1.191249925884 1.191249925884 1.191249925884
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 1 bf 26 - 26 1.191249925884 1.191249925884 1.191249925884
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 13 P 1 bf 27 - 29 1.191249925884 1.191249925884 1.191249925884
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 30 - 32 1.191249925884 1.191249925884 1.191249925884
0.1410000000D+00 0.1000000000D+01
Atom H3 Shell 15 S 3 bf 33 - 33 -1.191249925884 -1.191249925884 1.191249925884
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 16 S 1 bf 34 - 34 -1.191249925884 -1.191249925884 1.191249925884
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 1 bf 35 - 35 -1.191249925884 -1.191249925884 1.191249925884
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 18 P 1 bf 36 - 38 -1.191249925884 -1.191249925884 1.191249925884
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 19 P 1 bf 39 - 41 -1.191249925884 -1.191249925884 1.191249925884
0.1410000000D+00 0.1000000000D+01
Atom H4 Shell 20 S 3 bf 42 - 42 1.191249925884 -1.191249925884 -1.191249925884
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 21 S 1 bf 43 - 43 1.191249925884 -1.191249925884 -1.191249925884
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 22 S 1 bf 44 - 44 1.191249925884 -1.191249925884 -1.191249925884
0.2974000000D-01 0.1000000000D+01
Atom H4 Shell 23 P 1 bf 45 - 47 1.191249925884 -1.191249925884 -1.191249925884
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 24 P 1 bf 48 - 50 1.191249925884 -1.191249925884 -1.191249925884
0.1410000000D+00 0.1000000000D+01
Atom H5 Shell 25 S 3 bf 51 - 51 -1.191249925884 1.191249925884 -1.191249925884
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 26 S 1 bf 52 - 52 -1.191249925884 1.191249925884 -1.191249925884
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 27 S 1 bf 53 - 53 -1.191249925884 1.191249925884 -1.191249925884
0.2974000000D-01 0.1000000000D+01
Atom H5 Shell 28 P 1 bf 54 - 56 -1.191249925884 1.191249925884 -1.191249925884
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 29 P 1 bf 57 - 59 -1.191249925884 1.191249925884 -1.191249925884
0.1410000000D+00 0.1000000000D+01
There are 19 symmetry adapted cartesian basis functions of A symmetry.
There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
There are 14 symmetry adapted cartesian basis functions of B2 symmetry.
There are 14 symmetry adapted cartesian basis functions of B3 symmetry.
There are 17 symmetry adapted basis functions of A symmetry.
There are 14 symmetry adapted basis functions of B1 symmetry.
There are 14 symmetry adapted basis functions of B2 symmetry.
There are 14 symmetry adapted basis functions of B3 symmetry.
59 basis functions, 87 primitive gaussians, 61 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.4125731779 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= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 59 RedAO= T EigKep= 4.60D-04 NBF= 17 14 14 14
NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 17 14 14 14
Leave Link 302 at Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 15:05:37 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -40.3716685165543
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
(T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
(A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2)
(T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
(T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E)
(A1) (T2) (T2) (T2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Fri Apr 5 15:05:37 2019, MaxMem= 33554432 cpu: 0.3
(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=2452401.
IVT= 31399 IEndB= 31399 NGot= 33554432 MDV= 32732431
LenX= 32732431 LenY= 32728269
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -40.0762921007765
DIIS: error= 5.21D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -40.0762921007765 IErMin= 1 ErrMin= 5.21D-02
ErrMax= 5.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 1.25D-01
IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.519 Goal= None Shift= 0.000
GapD= 0.519 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=9.15D-03 MaxDP=1.34D-01 OVMax= 1.45D-01
Cycle 2 Pass 1 IDiag 1:
E= -40.1801335767962 Delta-E= -0.103841476020 Rises=F Damp=F
DIIS: error= 2.30D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -40.1801335767962 IErMin= 2 ErrMin= 2.30D-02
ErrMax= 2.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-02 BMatP= 1.25D-01
IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01
Coeff-Com: 0.266D+00 0.734D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.205D+00 0.795D+00
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=1.76D-03 MaxDP=3.45D-02 DE=-1.04D-01 OVMax= 4.43D-02
Cycle 3 Pass 1 IDiag 1:
E= -40.1992343403470 Delta-E= -0.019100763551 Rises=F Damp=F
DIIS: error= 2.24D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -40.1992343403470 IErMin= 3 ErrMin= 2.24D-03
ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 1.98D-02
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02
Coeff-Com: -0.371D-01 0.219D-01 0.102D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.363D-01 0.214D-01 0.101D+01
Gap= 0.580 Goal= None Shift= 0.000
RMSDP=2.78D-04 MaxDP=4.89D-03 DE=-1.91D-02 OVMax= 6.51D-03
Cycle 4 Pass 1 IDiag 1:
E= -40.1996046406027 Delta-E= -0.000370300256 Rises=F Damp=F
DIIS: error= 4.92D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -40.1996046406027 IErMin= 4 ErrMin= 4.92D-04
ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 2.80D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03
Coeff-Com: 0.115D-01-0.219D-01-0.405D+00 0.142D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.114D-01-0.218D-01-0.403D+00 0.141D+01
Gap= 0.580 Goal= None Shift= 0.000
RMSDP=5.11D-05 MaxDP=5.69D-04 DE=-3.70D-04 OVMax= 1.64D-03
Cycle 5 Pass 1 IDiag 1:
E= -40.1996167425889 Delta-E= -0.000012101986 Rises=F Damp=F
DIIS: error= 2.87D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -40.1996167425889 IErMin= 5 ErrMin= 2.87D-05
ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.41D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.214D-02 0.429D-02 0.815D-01-0.333D+00 0.125D+01
Coeff: -0.214D-02 0.429D-02 0.815D-01-0.333D+00 0.125D+01
Gap= 0.580 Goal= None Shift= 0.000
RMSDP=5.97D-06 MaxDP=7.75D-05 DE=-1.21D-05 OVMax= 1.32D-04
Cycle 6 Pass 1 IDiag 1:
E= -40.1996168163882 Delta-E= -0.000000073799 Rises=F Damp=F
DIIS: error= 1.47D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -40.1996168163882 IErMin= 6 ErrMin= 1.47D-06
ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.94D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.238D-03-0.446D-03-0.901D-02 0.377D-01-0.165D+00 0.114D+01
Coeff: 0.238D-03-0.446D-03-0.901D-02 0.377D-01-0.165D+00 0.114D+01
Gap= 0.580 Goal= None Shift= 0.000
RMSDP=1.68D-06 MaxDP=2.19D-05 DE=-7.38D-08 OVMax= 6.55D-06
Cycle 7 Pass 1 IDiag 1:
E= -40.1996168166432 Delta-E= -0.000000000255 Rises=F Damp=F
DIIS: error= 1.83D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -40.1996168166432 IErMin= 7 ErrMin= 1.83D-07
ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.464D-06-0.871D-05-0.455D-04 0.179D-03-0.785D-03-0.131D+00
Coeff-Com: 0.113D+01
Coeff: 0.464D-06-0.871D-05-0.455D-04 0.179D-03-0.785D-03-0.131D+00
Coeff: 0.113D+01
Gap= 0.580 Goal= None Shift= 0.000
RMSDP=2.30D-07 MaxDP=2.90D-06 DE=-2.55D-10 OVMax= 9.59D-07
Cycle 8 Pass 1 IDiag 1:
E= -40.1996168166475 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 1.64D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -40.1996168166475 IErMin= 8 ErrMin= 1.64D-08
ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-15 BMatP= 1.72D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.257D-07 0.974D-06 0.510D-05-0.271D-04 0.226D-03 0.168D-01
Coeff-Com: -0.165D+00 0.115D+01
Coeff: 0.257D-07 0.974D-06 0.510D-05-0.271D-04 0.226D-03 0.168D-01
Coeff: -0.165D+00 0.115D+01
Gap= 0.580 Goal= None Shift= 0.000
RMSDP=6.38D-09 MaxDP=5.56D-08 DE=-4.34D-12 OVMax= 2.86D-08
SCF Done: E(ROHF) = -40.1996168166 A.U. after 8 cycles
NFock= 8 Conv=0.64D-08 -V/T= 2.0024
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.010502534002D+01 PE=-1.197515769392D+02 EE= 2.603436160464D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 15:05:37 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Range of M.O.s used for correlation: 1 59
NBasis= 59 NAE= 5 NBE= 5 NFC= 0 NFV= 0
NROrb= 59 NOA= 5 NOB= 5 NVA= 54 NVB= 54
**** Warning!!: The largest alpha MO coefficient is 0.19023770D+02
**** Warning!!: The largest beta MO coefficient is 0.19023770D+02
Singles contribution to E2= -0.4147610455D-16
Leave Link 801 at Fri Apr 5 15:05:38 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 33313058
LASXX= 119089 LTotXX= 119089 LenRXX= 245329
LTotAB= 126240 MaxLAS= 233935 LenRXY= 0
NonZer= 364418 LenScr= 1048576 LnRSAI= 233935
LnScr1= 720896 LExtra= 0 Total= 2248736
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 5 LenV= 33313058
LASXX= 119089 LTotXX= 119089 LenRXX= 225004
LTotAB= 105915 MaxLAS= 233935 LenRXY= 0
NonZer= 344093 LenScr= 917504 LnRSAI= 233935
LnScr1= 720896 LExtra= 0 Total= 2097339
MaxDsk= -1 SrtSym= T 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 = 0.5842836340D-02 E2= -0.1642183859D-01
alpha-beta T2 = 0.4590348836D-01 E2= -0.1382873270D+00
beta-beta T2 = 0.5842836340D-02 E2= -0.1642183859D-01
ANorm= 0.1028391541D+01
E2 = -0.1711310042D+00 EUMP2 = -0.40370747820807D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.40199616817D+02 E(PMP2)= -0.40370747821D+02
Leave Link 804 at Fri Apr 5 15:05:38 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2394068.
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= 1770 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)= 0.23332411D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.6402137D-02 conv= 1.00D-05.
RLE energy= -0.1681686848
E3= -0.20317910D-01 EROMP3= -0.40391065731D+02
E4(SDQ)= -0.26020253D-02 ROMP4(SDQ)= -0.40393667756D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.16811650 E(Corr)= -40.367733320
NORM(A)= 0.10272949D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.9638779D-01 conv= 1.00D-05.
RLE energy= -0.1714559309
DE(Corr)= -0.18809850 E(CORR)= -40.387715320 Delta=-2.00D-02
NORM(A)= 0.10284042D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.7301194D-01 conv= 1.00D-05.
RLE energy= -0.1853511972
DE(Corr)= -0.18884556 E(CORR)= -40.388462375 Delta=-7.47D-04
NORM(A)= 0.10339218D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.1139511D-02 conv= 1.00D-05.
RLE energy= -0.1962579077
DE(Corr)= -0.19210023 E(CORR)= -40.391717049 Delta=-3.25D-03
NORM(A)= 0.10391953D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4616933D-02 conv= 1.00D-05.
RLE energy= -0.1947849164
DE(Corr)= -0.19478833 E(CORR)= -40.394405143 Delta=-2.69D-03
NORM(A)= 0.10384788D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.3304878D-03 conv= 1.00D-05.
RLE energy= -0.1943419162
DE(Corr)= -0.19444584 E(CORR)= -40.394062654 Delta= 3.42D-04
NORM(A)= 0.10382606D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.1372528D-04 conv= 1.00D-05.
RLE energy= -0.1943450098
DE(Corr)= -0.19434323 E(CORR)= -40.393960044 Delta= 1.03D-04
NORM(A)= 0.10382624D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.9227454D-05 conv= 1.00D-05.
RLE energy= -0.1943439550
DE(Corr)= -0.19434441 E(CORR)= -40.393961229 Delta=-1.18D-06
NORM(A)= 0.10382615D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.2093125D-05 conv= 1.00D-05.
RLE energy= -0.1943439297
DE(Corr)= -0.19434390 E(CORR)= -40.393960714 Delta= 5.15D-07
NORM(A)= 0.10382615D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.5633427D-06 conv= 1.00D-05.
RLE energy= -0.1943439282
DE(Corr)= -0.19434393 E(CORR)= -40.393960746 Delta=-3.28D-08
NORM(A)= 0.10382615D+01
CI/CC converged in 10 iterations to DelEn=-3.28D-08 Conv= 1.00D-07 ErrA1= 3.56D-06 Conv= 1.00D-05
Largest amplitude= 2.06D-02
Time for triples= 98.24 seconds.
T4(CCSD)= -0.46630838D-02
T5(CCSD)= 0.11035486D-03
CCSD(T)= -0.40398513475D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 15:10:03 2019, MaxMem= 33554432 cpu: 102.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
(T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
(A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2)
(T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
(T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E)
(A1) (T2) (T2) (T2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -11.21670 -0.94255 -0.54322 -0.54322 -0.54322
Alpha virt. eigenvalues -- 0.03697 0.06372 0.06372 0.06372 0.14615
Alpha virt. eigenvalues -- 0.14615 0.14615 0.17426 0.30003 0.30003
Alpha virt. eigenvalues -- 0.30003 0.30617 0.30617 0.41772 0.44016
Alpha virt. eigenvalues -- 0.44016 0.44016 0.52242 0.52242 0.52242
Alpha virt. eigenvalues -- 0.56743 0.60722 0.60722 0.60722 0.66711
Alpha virt. eigenvalues -- 0.66711 0.66711 0.73355 0.73355 0.98623
Alpha virt. eigenvalues -- 0.98623 0.98623 1.12279 1.34483 1.34483
Alpha virt. eigenvalues -- 1.34483 1.74040 1.74040 1.88901 1.88901
Alpha virt. eigenvalues -- 1.88901 1.98568 2.20795 2.20795 2.20795
Alpha virt. eigenvalues -- 2.28794 2.28794 2.28794 2.63095 2.63095
Alpha virt. eigenvalues -- 2.82285 2.92309 2.92309 2.92309
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
Eigenvalues -- -11.21670 -0.94255 -0.54322 -0.54322 -0.54322
1 1 C 1S 0.99757 -0.18675 0.00000 0.00000 0.00000
2 2S 0.02078 0.37247 0.00000 0.00000 0.00000
3 3S -0.02963 0.13190 0.00000 0.00000 0.00000
4 4S -0.00866 0.00158 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.42598 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.42598 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.42598
8 6PX 0.00000 0.00000 0.10993 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.10993 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.10993
11 7PX 0.00000 0.00000 -0.01265 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.01265 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01265
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.02758 0.00000
16 8D-1 0.00000 0.00000 0.02758 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 0.02758
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 -0.02790 0.00000
21 9D-1 0.00000 0.00000 -0.02790 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 -0.02790
24 2 H 1S 0.00042 0.18711 0.22856 0.22856 0.22856
25 2S 0.00740 0.04713 0.18939 0.18939 0.18939
26 3S 0.00082 0.00087 0.01851 0.01851 0.01851
27 4PX 0.00017 -0.01492 0.00179 -0.01173 -0.01173
28 4PY 0.00017 -0.01492 -0.01173 0.00179 -0.01173
29 4PZ 0.00017 -0.01492 -0.01173 -0.01173 0.00179
30 5PX -0.00130 -0.00916 -0.02383 -0.01793 -0.01793
31 5PY -0.00130 -0.00916 -0.01793 -0.02383 -0.01793
32 5PZ -0.00130 -0.00916 -0.01793 -0.01793 -0.02383
33 3 H 1S 0.00042 0.18711 -0.22856 -0.22856 0.22856
34 2S 0.00740 0.04713 -0.18939 -0.18939 0.18939
35 3S 0.00082 0.00087 -0.01851 -0.01851 0.01851
36 4PX -0.00017 0.01492 0.00179 -0.01173 0.01173
37 4PY -0.00017 0.01492 -0.01173 0.00179 0.01173
38 4PZ 0.00017 -0.01492 0.01173 0.01173 0.00179
39 5PX 0.00130 0.00916 -0.02383 -0.01793 0.01793
40 5PY 0.00130 0.00916 -0.01793 -0.02383 0.01793
41 5PZ -0.00130 -0.00916 0.01793 0.01793 -0.02383
42 4 H 1S 0.00042 0.18711 0.22856 -0.22856 -0.22856
43 2S 0.00740 0.04713 0.18939 -0.18939 -0.18939
44 3S 0.00082 0.00087 0.01851 -0.01851 -0.01851
45 4PX 0.00017 -0.01492 0.00179 0.01173 0.01173
46 4PY -0.00017 0.01492 0.01173 0.00179 -0.01173
47 4PZ -0.00017 0.01492 0.01173 -0.01173 0.00179
48 5PX -0.00130 -0.00916 -0.02383 0.01793 0.01793
49 5PY 0.00130 0.00916 0.01793 -0.02383 -0.01793
50 5PZ 0.00130 0.00916 0.01793 -0.01793 -0.02383
51 5 H 1S 0.00042 0.18711 -0.22856 0.22856 -0.22856
52 2S 0.00740 0.04713 -0.18939 0.18939 -0.18939
53 3S 0.00082 0.00087 -0.01851 0.01851 -0.01851
54 4PX -0.00017 0.01492 0.00179 0.01173 -0.01173
55 4PY 0.00017 -0.01492 0.01173 0.00179 0.01173
56 4PZ -0.00017 0.01492 -0.01173 0.01173 0.00179
57 5PX 0.00130 0.00916 -0.02383 0.01793 -0.01793
58 5PY -0.00130 -0.00916 0.01793 -0.02383 0.01793
59 5PZ 0.00130 0.00916 -0.01793 0.01793 -0.02383
6 7 8 9 10
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.03697 0.06372 0.06372 0.06372 0.14615
1 1 C 1S -0.03851 0.00000 0.00000 0.00000 0.00000
2 2S 0.02903 0.00000 0.00000 0.00000 0.00000
3 3S 1.02152 0.00000 0.00000 0.00000 0.00000
4 4S 3.48101 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.06995 0.00000 0.00000
6 5PY 0.00000 -0.06995 0.00000 0.00000 -0.08248
7 5PZ 0.00000 0.00000 0.00000 -0.06995 0.00000
8 6PX 0.00000 0.00000 -0.12689 0.00000 0.00000
9 6PY 0.00000 -0.12689 0.00000 0.00000 1.53029
10 6PZ 0.00000 0.00000 0.00000 -0.12689 0.00000
11 7PX 0.00000 0.00000 -1.50323 0.00000 0.00000
12 7PY 0.00000 -1.50323 0.00000 0.00000 3.99111
13 7PZ 0.00000 0.00000 0.00000 -1.50323 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.00038 0.00000 0.00000 -0.00977
16 8D-1 0.00000 0.00000 -0.00038 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 -0.00038 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.03142 0.00000 0.00000 0.33656
21 9D-1 0.00000 0.00000 0.03142 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 0.03142 0.00000
24 2 H 1S 0.00541 -0.01645 -0.01645 -0.01645 -0.07240
25 2S -0.52639 0.00833 0.00833 0.00833 -1.97626
26 3S -0.88111 2.88796 2.88796 2.88796 -3.30706
27 4PX -0.00045 0.00531 -0.00014 0.00531 0.00511
28 4PY -0.00045 -0.00014 0.00531 0.00531 0.01029
29 4PZ -0.00045 0.00531 0.00531 -0.00014 0.00511
30 5PX 0.06123 -0.04013 0.03821 -0.04013 0.28482
31 5PY 0.06123 0.03821 -0.04013 -0.04013 0.14947
32 5PZ 0.06123 -0.04013 -0.04013 0.03821 0.28482
33 3 H 1S 0.00541 0.01645 0.01645 -0.01645 0.07240
34 2S -0.52639 -0.00833 -0.00833 0.00833 1.97626
35 3S -0.88111 -2.88796 -2.88796 2.88796 3.30706
36 4PX 0.00045 0.00531 -0.00014 -0.00531 0.00511
37 4PY 0.00045 -0.00014 0.00531 -0.00531 0.01029
38 4PZ -0.00045 -0.00531 -0.00531 -0.00014 -0.00511
39 5PX -0.06123 -0.04013 0.03821 0.04013 0.28482
40 5PY -0.06123 0.03821 -0.04013 0.04013 0.14947
41 5PZ 0.06123 0.04013 0.04013 0.03821 -0.28482
42 4 H 1S 0.00541 0.01645 -0.01645 0.01645 0.07240
43 2S -0.52639 -0.00833 0.00833 -0.00833 1.97626
44 3S -0.88111 -2.88796 2.88796 -2.88796 3.30706
45 4PX -0.00045 -0.00531 -0.00014 -0.00531 -0.00511
46 4PY 0.00045 -0.00014 -0.00531 0.00531 0.01029
47 4PZ 0.00045 0.00531 -0.00531 -0.00014 0.00511
48 5PX 0.06123 0.04013 0.03821 0.04013 -0.28482
49 5PY -0.06123 0.03821 0.04013 -0.04013 0.14947
50 5PZ -0.06123 -0.04013 0.04013 0.03821 0.28482
51 5 H 1S 0.00541 -0.01645 0.01645 0.01645 -0.07240
52 2S -0.52639 0.00833 -0.00833 -0.00833 -1.97626
53 3S -0.88111 2.88796 -2.88796 -2.88796 -3.30706
54 4PX 0.00045 -0.00531 -0.00014 0.00531 -0.00511
55 4PY -0.00045 -0.00014 -0.00531 -0.00531 0.01029
56 4PZ 0.00045 -0.00531 0.00531 -0.00014 -0.00511
57 5PX -0.06123 0.04013 0.03821 -0.04013 -0.28482
58 5PY 0.06123 0.03821 0.04013 0.04013 0.14947
59 5PZ -0.06123 0.04013 -0.04013 0.03821 -0.28482
11 12 13 14 15
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 0.14615 0.14615 0.17426 0.30003 0.30003
1 1 C 1S 0.00000 0.00000 0.04454 0.00000 0.00000
2 2S 0.00000 0.00000 -0.28710 0.00000 0.00000
3 3S 0.00000 0.00000 2.51238 0.00000 0.00000
4 4S 0.00000 0.00000 8.18413 0.00000 0.00000
5 5PX -0.08248 0.00000 0.00000 0.00000 0.27888
6 5PY 0.00000 0.00000 0.00000 0.27888 0.00000
7 5PZ 0.00000 -0.08248 0.00000 0.00000 0.00000
8 6PX 1.53029 0.00000 0.00000 0.00000 0.73380
9 6PY 0.00000 0.00000 0.00000 0.73380 0.00000
10 6PZ 0.00000 1.53029 0.00000 0.00000 0.00000
11 7PX 3.99111 0.00000 0.00000 0.00000 -1.02591
12 7PY 0.00000 0.00000 0.00000 -1.02591 0.00000
13 7PZ 0.00000 3.99111 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 -0.02999 0.00000
16 8D-1 -0.00977 0.00000 0.00000 0.00000 -0.02999
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 -0.00977 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 0.30076 0.00000
21 9D-1 0.33656 0.00000 0.00000 0.00000 0.30076
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.33656 0.00000 0.00000 0.00000
24 2 H 1S -0.07240 -0.07240 -0.00075 -0.06275 -0.06275
25 2S -1.97626 -1.97626 -1.64232 -1.12199 -1.12199
26 3S -3.30706 -3.30706 -1.19169 1.45007 1.45007
27 4PX 0.01029 0.00511 0.01593 0.00162 0.00157
28 4PY 0.00511 0.00511 0.01593 0.00157 0.00162
29 4PZ 0.00511 0.01029 0.01593 0.00162 0.00162
30 5PX 0.14947 0.28482 0.22885 -0.19337 0.19895
31 5PY 0.28482 0.28482 0.22885 0.19895 -0.19337
32 5PZ 0.28482 0.14947 0.22885 -0.19337 -0.19337
33 3 H 1S 0.07240 -0.07240 -0.00075 0.06275 0.06275
34 2S 1.97626 -1.97626 -1.64232 1.12199 1.12199
35 3S 3.30706 -3.30706 -1.19169 -1.45007 -1.45007
36 4PX 0.01029 -0.00511 -0.01593 0.00162 0.00157
37 4PY 0.00511 -0.00511 -0.01593 0.00157 0.00162
38 4PZ -0.00511 0.01029 0.01593 -0.00162 -0.00162
39 5PX 0.14947 -0.28482 -0.22885 -0.19337 0.19895
40 5PY 0.28482 -0.28482 -0.22885 0.19895 -0.19337
41 5PZ -0.28482 0.14947 0.22885 0.19337 0.19337
42 4 H 1S -0.07240 0.07240 -0.00075 0.06275 -0.06275
43 2S -1.97626 1.97626 -1.64232 1.12199 -1.12199
44 3S -3.30706 3.30706 -1.19169 -1.45007 1.45007
45 4PX 0.01029 -0.00511 0.01593 -0.00162 0.00157
46 4PY -0.00511 0.00511 -0.01593 0.00157 -0.00162
47 4PZ -0.00511 0.01029 -0.01593 0.00162 -0.00162
48 5PX 0.14947 -0.28482 0.22885 0.19337 0.19895
49 5PY -0.28482 0.28482 -0.22885 0.19895 0.19337
50 5PZ -0.28482 0.14947 -0.22885 -0.19337 0.19337
51 5 H 1S 0.07240 0.07240 -0.00075 -0.06275 0.06275
52 2S 1.97626 1.97626 -1.64232 -1.12199 1.12199
53 3S 3.30706 3.30706 -1.19169 1.45007 -1.45007
54 4PX 0.01029 0.00511 -0.01593 -0.00162 0.00157
55 4PY -0.00511 -0.00511 0.01593 0.00157 -0.00162
56 4PZ 0.00511 0.01029 -0.01593 -0.00162 0.00162
57 5PX 0.14947 0.28482 -0.22885 0.19337 0.19895
58 5PY -0.28482 -0.28482 0.22885 0.19895 0.19337
59 5PZ 0.28482 0.14947 -0.22885 0.19337 -0.19337
16 17 18 19 20
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
Eigenvalues -- 0.30003 0.30617 0.30617 0.41772 0.44016
1 1 C 1S 0.00000 0.00000 0.00000 -0.09601 0.00000
2 2S 0.00000 0.00000 0.00000 0.14771 0.00000
3 3S 0.00000 0.00000 0.00000 0.80948 0.00000
4 4S 0.00000 0.00000 0.00000 6.84379 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.11038
7 5PZ 0.27888 0.00000 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 4.77037
10 6PZ 0.73380 0.00000 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 2.91685
13 7PZ -1.02591 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.01463 -0.08712 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.07444
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.08712 -0.01463 0.00000 0.00000
18 8D-2 -0.02999 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.22044 1.31231 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.95380
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 1.31231 0.22044 0.00000 0.00000
23 9D-2 0.30076 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.06275 0.00000 0.00000 -0.05625 0.04875
25 2S -1.12199 0.00000 0.00000 -1.89770 -4.70834
26 3S 1.45007 0.00000 0.00000 -0.65871 -1.68741
27 4PX 0.00162 -0.00609 0.00227 0.01000 0.01654
28 4PY 0.00162 0.00501 0.00414 0.01000 0.00647
29 4PZ 0.00157 0.00108 -0.00641 0.01000 0.01654
30 5PX -0.19337 -0.88554 0.33046 -0.24097 0.87879
31 5PY -0.19337 0.72895 0.60167 -0.24097 0.17716
32 5PZ 0.19895 0.15658 -0.93213 -0.24097 0.87879
33 3 H 1S -0.06275 0.00000 0.00000 -0.05625 -0.04875
34 2S -1.12199 0.00000 0.00000 -1.89770 4.70834
35 3S 1.45007 0.00000 0.00000 -0.65871 1.68741
36 4PX -0.00162 0.00609 -0.00227 -0.01000 0.01654
37 4PY -0.00162 -0.00501 -0.00414 -0.01000 0.00647
38 4PZ 0.00157 0.00108 -0.00641 0.01000 -0.01654
39 5PX 0.19337 0.88554 -0.33046 0.24097 0.87879
40 5PY 0.19337 -0.72895 -0.60167 0.24097 0.17716
41 5PZ 0.19895 0.15658 -0.93213 -0.24097 -0.87879
42 4 H 1S 0.06275 0.00000 0.00000 -0.05625 -0.04875
43 2S 1.12199 0.00000 0.00000 -1.89770 4.70834
44 3S -1.45007 0.00000 0.00000 -0.65871 1.68741
45 4PX -0.00162 -0.00609 0.00227 0.01000 -0.01654
46 4PY 0.00162 -0.00501 -0.00414 -0.01000 0.00647
47 4PZ 0.00157 -0.00108 0.00641 -0.01000 0.01654
48 5PX 0.19337 -0.88554 0.33046 -0.24097 -0.87879
49 5PY -0.19337 -0.72895 -0.60167 0.24097 0.17716
50 5PZ 0.19895 -0.15658 0.93213 0.24097 0.87879
51 5 H 1S 0.06275 0.00000 0.00000 -0.05625 0.04875
52 2S 1.12199 0.00000 0.00000 -1.89770 -4.70834
53 3S -1.45007 0.00000 0.00000 -0.65871 -1.68741
54 4PX 0.00162 0.00609 -0.00227 -0.01000 -0.01654
55 4PY -0.00162 0.00501 0.00414 0.01000 0.00647
56 4PZ 0.00157 -0.00108 0.00641 -0.01000 -0.01654
57 5PX -0.19337 0.88554 -0.33046 0.24097 -0.87879
58 5PY 0.19337 0.72895 0.60167 -0.24097 0.17716
59 5PZ 0.19895 -0.15658 0.93213 0.24097 -0.87879
21 22 23 24 25
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
Eigenvalues -- 0.44016 0.44016 0.52242 0.52242 0.52242
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 0.11038 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.11038 0.00000 0.00000 0.00000
8 6PX 4.77037 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 4.77037 0.00000 0.00000 0.00000
11 7PX 2.91685 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 2.91685 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 0.07444 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 0.07444 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 0.95380 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 0.95380 0.00000 0.00000 0.00000
24 2 H 1S 0.04875 0.04875 0.00000 0.00000 0.00000
25 2S -4.70834 -4.70834 0.00000 0.00000 0.00000
26 3S -1.68741 -1.68741 0.00000 0.00000 0.00000
27 4PX 0.00647 0.01654 -0.01978 -0.01978 0.00000
28 4PY 0.01654 0.01654 0.01978 0.00000 -0.01978
29 4PZ 0.01654 0.00647 0.00000 0.01978 0.01978
30 5PX 0.17716 0.87879 0.82605 0.82605 0.00000
31 5PY 0.87879 0.87879 -0.82605 0.00000 0.82605
32 5PZ 0.87879 0.17716 0.00000 -0.82605 -0.82605
33 3 H 1S -0.04875 0.04875 0.00000 0.00000 0.00000
34 2S 4.70834 -4.70834 0.00000 0.00000 0.00000
35 3S 1.68741 -1.68741 0.00000 0.00000 0.00000
36 4PX 0.00647 -0.01654 0.01978 -0.01978 0.00000
37 4PY 0.01654 -0.01654 -0.01978 0.00000 -0.01978
38 4PZ -0.01654 0.00647 0.00000 -0.01978 -0.01978
39 5PX 0.17716 -0.87879 -0.82605 0.82605 0.00000
40 5PY 0.87879 -0.87879 0.82605 0.00000 0.82605
41 5PZ -0.87879 0.17716 0.00000 0.82605 0.82605
42 4 H 1S 0.04875 -0.04875 0.00000 0.00000 0.00000
43 2S -4.70834 4.70834 0.00000 0.00000 0.00000
44 3S -1.68741 1.68741 0.00000 0.00000 0.00000
45 4PX 0.00647 -0.01654 0.01978 0.01978 0.00000
46 4PY -0.01654 0.01654 0.01978 0.00000 0.01978
47 4PZ -0.01654 0.00647 0.00000 0.01978 -0.01978
48 5PX 0.17716 -0.87879 -0.82605 -0.82605 0.00000
49 5PY -0.87879 0.87879 -0.82605 0.00000 -0.82605
50 5PZ -0.87879 0.17716 0.00000 -0.82605 0.82605
51 5 H 1S -0.04875 -0.04875 0.00000 0.00000 0.00000
52 2S 4.70834 4.70834 0.00000 0.00000 0.00000
53 3S 1.68741 1.68741 0.00000 0.00000 0.00000
54 4PX 0.00647 0.01654 -0.01978 0.01978 0.00000
55 4PY -0.01654 -0.01654 -0.01978 0.00000 0.01978
56 4PZ 0.01654 0.00647 0.00000 -0.01978 0.01978
57 5PX 0.17716 0.87879 0.82605 -0.82605 0.00000
58 5PY -0.87879 -0.87879 0.82605 0.00000 -0.82605
59 5PZ 0.87879 0.17716 0.00000 0.82605 -0.82605
26 27 28 29 30
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.56743 0.60722 0.60722 0.60722 0.66711
1 1 C 1S -0.16476 0.00000 0.00000 0.00000 0.00000
2 2S -0.13076 0.00000 0.00000 0.00000 0.00000
3 3S 11.75518 0.00000 0.00000 0.00000 0.00000
4 4S 6.32260 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.19589 0.00000
6 5PY 0.00000 0.19589 0.00000 0.00000 0.15245
7 5PZ 0.00000 0.00000 0.19589 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 3.95609 0.00000
9 6PY 0.00000 3.95609 0.00000 0.00000 -6.64470
10 6PZ 0.00000 0.00000 3.95609 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.91735 0.00000
12 7PY 0.00000 0.91735 0.00000 0.00000 0.42052
13 7PZ 0.00000 0.00000 0.91735 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.05070 0.00000 0.00000 0.00905
16 8D-1 0.00000 0.00000 0.00000 0.05070 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.05070 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 -1.55893 0.00000 0.00000 -2.61234
21 9D-1 0.00000 0.00000 0.00000 -1.55893 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -1.55893 0.00000 0.00000
24 2 H 1S -0.01712 -0.08730 -0.08730 -0.08730 -0.02818
25 2S -3.79664 -2.57200 -2.57200 -2.57200 10.64287
26 3S -0.70919 -0.81311 -0.81311 -0.81311 -0.47016
27 4PX 0.00189 0.00248 0.00248 0.00714 -0.01453
28 4PY 0.00189 0.00714 0.00248 0.00248 0.03279
29 4PZ 0.00189 0.00248 0.00714 0.00248 -0.01453
30 5PX 0.93337 1.29151 1.29151 0.22493 -1.80924
31 5PY 0.93337 0.22493 1.29151 1.29151 -3.78361
32 5PZ 0.93337 1.29151 0.22493 1.29151 -1.80924
33 3 H 1S -0.01712 0.08730 -0.08730 0.08730 0.02818
34 2S -3.79664 2.57200 -2.57200 2.57200 -10.64287
35 3S -0.70919 0.81311 -0.81311 0.81311 0.47016
36 4PX -0.00189 0.00248 -0.00248 0.00714 -0.01453
37 4PY -0.00189 0.00714 -0.00248 0.00248 0.03279
38 4PZ 0.00189 -0.00248 0.00714 -0.00248 0.01453
39 5PX -0.93337 1.29151 -1.29151 0.22493 -1.80924
40 5PY -0.93337 0.22493 -1.29151 1.29151 -3.78361
41 5PZ 0.93337 -1.29151 0.22493 -1.29151 1.80924
42 4 H 1S -0.01712 0.08730 0.08730 -0.08730 0.02818
43 2S -3.79664 2.57200 2.57200 -2.57200 -10.64287
44 3S -0.70919 0.81311 0.81311 -0.81311 0.47016
45 4PX 0.00189 -0.00248 -0.00248 0.00714 0.01453
46 4PY -0.00189 0.00714 0.00248 -0.00248 0.03279
47 4PZ -0.00189 0.00248 0.00714 -0.00248 -0.01453
48 5PX 0.93337 -1.29151 -1.29151 0.22493 1.80924
49 5PY -0.93337 0.22493 1.29151 -1.29151 -3.78361
50 5PZ -0.93337 1.29151 0.22493 -1.29151 -1.80924
51 5 H 1S -0.01712 -0.08730 0.08730 0.08730 -0.02818
52 2S -3.79664 -2.57200 2.57200 2.57200 10.64287
53 3S -0.70919 -0.81311 0.81311 0.81311 -0.47016
54 4PX -0.00189 -0.00248 0.00248 0.00714 0.01453
55 4PY 0.00189 0.00714 -0.00248 -0.00248 0.03279
56 4PZ -0.00189 -0.00248 0.00714 0.00248 0.01453
57 5PX -0.93337 -1.29151 1.29151 0.22493 1.80924
58 5PY 0.93337 0.22493 -1.29151 -1.29151 -3.78361
59 5PZ -0.93337 -1.29151 0.22493 1.29151 1.80924
31 32 33 34 35
(T2)--V (T2)--V (E)--V (E)--V (T2)--V
Eigenvalues -- 0.66711 0.66711 0.73355 0.73355 0.98623
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 0.15245 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.79450
7 5PZ 0.15245 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -6.64470 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 2.32802
10 6PZ -6.64470 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.42052 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.17907
13 7PZ 0.42052 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00159 -0.02792 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.37323
16 8D-1 0.00000 0.00905 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.02792 -0.00159 0.00000
18 8D-2 0.00905 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.22664 3.98882 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -1.21980
21 9D-1 0.00000 -2.61234 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 3.98882 0.22664 0.00000
23 9D-2 -2.61234 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.02818 -0.02818 0.00000 0.00000 0.27196
25 2S 10.64287 10.64287 0.00000 0.00000 -0.30850
26 3S -0.47016 -0.47016 0.00000 0.00000 0.18345
27 4PX -0.01453 0.03279 0.00739 -0.00372 0.14109
28 4PY -0.01453 -0.01453 -0.00692 -0.00454 0.05111
29 4PZ 0.03279 -0.01453 -0.00047 0.00826 0.14109
30 5PX -1.80924 -3.78361 -1.37805 0.69453 0.21295
31 5PY -1.80924 -1.80924 1.29051 0.84616 -0.67291
32 5PZ -3.78361 -1.80924 0.08754 -1.54069 0.21295
33 3 H 1S -0.02818 0.02818 0.00000 0.00000 -0.27196
34 2S 10.64287 -10.64287 0.00000 0.00000 0.30850
35 3S -0.47016 0.47016 0.00000 0.00000 -0.18345
36 4PX 0.01453 0.03279 -0.00739 0.00372 0.14109
37 4PY 0.01453 -0.01453 0.00692 0.00454 0.05111
38 4PZ 0.03279 0.01453 -0.00047 0.00826 -0.14109
39 5PX 1.80924 -3.78361 1.37805 -0.69453 0.21295
40 5PY 1.80924 -1.80924 -1.29051 -0.84616 -0.67291
41 5PZ -3.78361 1.80924 0.08754 -1.54069 -0.21295
42 4 H 1S 0.02818 -0.02818 0.00000 0.00000 -0.27196
43 2S -10.64287 10.64287 0.00000 0.00000 0.30850
44 3S 0.47016 -0.47016 0.00000 0.00000 -0.18345
45 4PX 0.01453 0.03279 0.00739 -0.00372 -0.14109
46 4PY -0.01453 0.01453 0.00692 0.00454 0.05111
47 4PZ 0.03279 0.01453 0.00047 -0.00826 0.14109
48 5PX 1.80924 -3.78361 -1.37805 0.69453 -0.21295
49 5PY -1.80924 1.80924 -1.29051 -0.84616 -0.67291
50 5PZ -3.78361 1.80924 -0.08754 1.54069 0.21295
51 5 H 1S 0.02818 0.02818 0.00000 0.00000 0.27196
52 2S -10.64287 -10.64287 0.00000 0.00000 -0.30850
53 3S 0.47016 0.47016 0.00000 0.00000 0.18345
54 4PX -0.01453 0.03279 -0.00739 0.00372 -0.14109
55 4PY 0.01453 0.01453 -0.00692 -0.00454 0.05111
56 4PZ 0.03279 -0.01453 0.00047 -0.00826 -0.14109
57 5PX -1.80924 -3.78361 1.37805 -0.69453 -0.21295
58 5PY 1.80924 1.80924 1.29051 0.84616 -0.67291
59 5PZ -3.78361 -1.80924 -0.08754 1.54069 -0.21295
36 37 38 39 40
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 0.98623 0.98623 1.12279 1.34483 1.34483
1 1 C 1S 0.00000 0.00000 0.05925 0.00000 0.00000
2 2S 0.00000 0.00000 -0.69510 0.00000 0.00000
3 3S 0.00000 0.00000 2.50253 0.00000 0.00000
4 4S 0.00000 0.00000 4.76396 0.00000 0.00000
5 5PX -0.79450 0.00000 0.00000 0.00000 -0.63054
6 5PY 0.00000 0.00000 0.00000 -0.63054 0.00000
7 5PZ 0.00000 -0.79450 0.00000 0.00000 0.00000
8 6PX 2.32802 0.00000 0.00000 0.00000 7.70224
9 6PY 0.00000 0.00000 0.00000 7.70224 0.00000
10 6PZ 0.00000 2.32802 0.00000 0.00000 0.00000
11 7PX 0.17907 0.00000 0.00000 0.00000 1.60538
12 7PY 0.00000 0.00000 0.00000 1.60538 0.00000
13 7PZ 0.00000 0.17907 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 -0.40565 0.00000
16 8D-1 0.37323 0.00000 0.00000 0.00000 -0.40565
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.37323 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 2.27399 0.00000
21 9D-1 -1.21980 0.00000 0.00000 0.00000 2.27399
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 -1.21980 0.00000 0.00000 0.00000
24 2 H 1S 0.27196 0.27196 0.70151 -0.59942 -0.59942
25 2S -0.30850 -0.30850 -2.00407 -6.30193 -6.30193
26 3S 0.18345 0.18345 -0.43232 -0.82762 -0.82762
27 4PX 0.05111 0.14109 0.10748 -0.01971 0.10727
28 4PY 0.14109 0.14109 0.10748 0.10727 -0.01971
29 4PZ 0.14109 0.05111 0.10748 -0.01971 -0.01971
30 5PX -0.67291 0.21295 -0.01171 1.02370 0.80108
31 5PY 0.21295 0.21295 -0.01171 0.80108 1.02370
32 5PZ 0.21295 -0.67291 -0.01171 1.02370 1.02370
33 3 H 1S -0.27196 0.27196 0.70151 0.59942 0.59942
34 2S 0.30850 -0.30850 -2.00407 6.30193 6.30193
35 3S -0.18345 0.18345 -0.43232 0.82762 0.82762
36 4PX 0.05111 -0.14109 -0.10748 -0.01971 0.10727
37 4PY 0.14109 -0.14109 -0.10748 0.10727 -0.01971
38 4PZ -0.14109 0.05111 0.10748 0.01971 0.01971
39 5PX -0.67291 -0.21295 0.01171 1.02370 0.80108
40 5PY 0.21295 -0.21295 0.01171 0.80108 1.02370
41 5PZ -0.21295 -0.67291 -0.01171 -1.02370 -1.02370
42 4 H 1S 0.27196 -0.27196 0.70151 0.59942 -0.59942
43 2S -0.30850 0.30850 -2.00407 6.30193 -6.30193
44 3S 0.18345 -0.18345 -0.43232 0.82762 -0.82762
45 4PX 0.05111 -0.14109 0.10748 0.01971 0.10727
46 4PY -0.14109 0.14109 -0.10748 0.10727 0.01971
47 4PZ -0.14109 0.05111 -0.10748 -0.01971 0.01971
48 5PX -0.67291 -0.21295 -0.01171 -1.02370 0.80108
49 5PY -0.21295 0.21295 0.01171 0.80108 -1.02370
50 5PZ -0.21295 -0.67291 0.01171 1.02370 -1.02370
51 5 H 1S -0.27196 -0.27196 0.70151 -0.59942 0.59942
52 2S 0.30850 0.30850 -2.00407 -6.30193 6.30193
53 3S -0.18345 -0.18345 -0.43232 -0.82762 0.82762
54 4PX 0.05111 0.14109 -0.10748 0.01971 0.10727
55 4PY -0.14109 -0.14109 0.10748 0.10727 0.01971
56 4PZ 0.14109 0.05111 -0.10748 0.01971 -0.01971
57 5PX -0.67291 0.21295 0.01171 -1.02370 0.80108
58 5PY -0.21295 -0.21295 -0.01171 0.80108 -1.02370
59 5PZ 0.21295 -0.67291 0.01171 -1.02370 1.02370
41 42 43 44 45
(T2)--V (E)--V (E)--V (T1)--V (T1)--V
Eigenvalues -- 1.34483 1.74040 1.74040 1.88901 1.88901
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.63054 0.00000 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 7.70224 0.00000 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 1.60538 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00246 -0.91333 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 -0.91333 -0.00246 0.00000 0.00000
18 8D-2 -0.40565 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00828 3.07426 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 3.07426 0.00828 0.00000 0.00000
23 9D-2 2.27399 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.59942 0.00000 0.00000 0.00000 0.00000
25 2S -6.30193 0.00000 0.00000 0.00000 0.00000
26 3S -0.82762 0.00000 0.00000 0.00000 0.00000
27 4PX -0.01971 -0.21769 0.12490 0.40892 0.40892
28 4PY -0.01971 0.21701 0.12607 -0.40892 0.00000
29 4PZ 0.10727 0.00068 -0.25098 0.00000 -0.40892
30 5PX 1.02370 -0.82966 0.47603 -0.34808 -0.34808
31 5PY 1.02370 0.82708 0.48049 0.34808 0.00000
32 5PZ 0.80108 0.00258 -0.95652 0.00000 0.34808
33 3 H 1S -0.59942 0.00000 0.00000 0.00000 0.00000
34 2S -6.30193 0.00000 0.00000 0.00000 0.00000
35 3S -0.82762 0.00000 0.00000 0.00000 0.00000
36 4PX 0.01971 0.21769 -0.12490 -0.40892 0.40892
37 4PY 0.01971 -0.21701 -0.12607 0.40892 0.00000
38 4PZ 0.10727 0.00068 -0.25098 0.00000 0.40892
39 5PX -1.02370 0.82966 -0.47603 0.34808 -0.34808
40 5PY -1.02370 -0.82708 -0.48049 -0.34808 0.00000
41 5PZ 0.80108 0.00258 -0.95652 0.00000 -0.34808
42 4 H 1S 0.59942 0.00000 0.00000 0.00000 0.00000
43 2S 6.30193 0.00000 0.00000 0.00000 0.00000
44 3S 0.82762 0.00000 0.00000 0.00000 0.00000
45 4PX 0.01971 -0.21769 0.12490 -0.40892 -0.40892
46 4PY -0.01971 -0.21701 -0.12607 -0.40892 0.00000
47 4PZ 0.10727 -0.00068 0.25098 0.00000 -0.40892
48 5PX -1.02370 -0.82966 0.47603 0.34808 0.34808
49 5PY 1.02370 -0.82708 -0.48049 0.34808 0.00000
50 5PZ 0.80108 -0.00258 0.95652 0.00000 0.34808
51 5 H 1S 0.59942 0.00000 0.00000 0.00000 0.00000
52 2S 6.30193 0.00000 0.00000 0.00000 0.00000
53 3S 0.82762 0.00000 0.00000 0.00000 0.00000
54 4PX -0.01971 0.21769 -0.12490 0.40892 -0.40892
55 4PY 0.01971 0.21701 0.12607 0.40892 0.00000
56 4PZ 0.10727 -0.00068 0.25098 0.00000 0.40892
57 5PX 1.02370 0.82966 -0.47603 -0.34808 0.34808
58 5PY -1.02370 0.82708 0.48049 -0.34808 0.00000
59 5PZ 0.80108 -0.00258 0.95652 0.00000 -0.34808
46 47 48 49 50
(T1)--V (A1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 1.88901 1.98568 2.20795 2.20795 2.20795
1 1 C 1S 0.00000 -0.27427 0.00000 0.00000 0.00000
2 2S 0.00000 -3.01902 0.00000 0.00000 0.00000
3 3S 0.00000 19.02377 0.00000 0.00000 0.00000
4 4S 0.00000 5.79220 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.47460
6 5PY 0.00000 0.00000 -0.47460 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.47460 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 7.51223
9 6PY 0.00000 0.00000 7.51223 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 7.51223 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.48362
12 7PY 0.00000 0.00000 0.48362 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.48362 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.39387 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.39387
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.39387 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 1.44130 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 1.44130
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 1.44130 0.00000
24 2 H 1S 0.00000 -0.67784 -0.73835 -0.73835 -0.73835
25 2S 0.00000 -4.88386 -6.34634 -6.34634 -6.34634
26 3S 0.00000 -0.55574 -0.16789 -0.16789 -0.16789
27 4PX 0.00000 0.06956 -0.01368 -0.01368 -0.47060
28 4PY 0.40892 0.06956 -0.47060 -0.01368 -0.01368
29 4PZ -0.40892 0.06956 -0.01368 -0.47060 -0.01368
30 5PX 0.00000 0.94232 1.23165 1.23165 1.37565
31 5PY -0.34808 0.94232 1.37565 1.23165 1.23165
32 5PZ 0.34808 0.94232 1.23165 1.37565 1.23165
33 3 H 1S 0.00000 -0.67784 0.73835 -0.73835 0.73835
34 2S 0.00000 -4.88386 6.34634 -6.34634 6.34634
35 3S 0.00000 -0.55574 0.16789 -0.16789 0.16789
36 4PX 0.00000 -0.06956 -0.01368 0.01368 -0.47060
37 4PY 0.40892 -0.06956 -0.47060 0.01368 -0.01368
38 4PZ 0.40892 0.06956 0.01368 -0.47060 0.01368
39 5PX 0.00000 -0.94232 1.23165 -1.23165 1.37565
40 5PY -0.34808 -0.94232 1.37565 -1.23165 1.23165
41 5PZ -0.34808 0.94232 -1.23165 1.37565 -1.23165
42 4 H 1S 0.00000 -0.67784 0.73835 0.73835 -0.73835
43 2S 0.00000 -4.88386 6.34634 6.34634 -6.34634
44 3S 0.00000 -0.55574 0.16789 0.16789 -0.16789
45 4PX 0.00000 0.06956 0.01368 0.01368 -0.47060
46 4PY -0.40892 -0.06956 -0.47060 -0.01368 0.01368
47 4PZ 0.40892 -0.06956 -0.01368 -0.47060 0.01368
48 5PX 0.00000 0.94232 -1.23165 -1.23165 1.37565
49 5PY 0.34808 -0.94232 1.37565 1.23165 -1.23165
50 5PZ -0.34808 -0.94232 1.23165 1.37565 -1.23165
51 5 H 1S 0.00000 -0.67784 -0.73835 0.73835 0.73835
52 2S 0.00000 -4.88386 -6.34634 6.34634 6.34634
53 3S 0.00000 -0.55574 -0.16789 0.16789 0.16789
54 4PX 0.00000 -0.06956 0.01368 -0.01368 -0.47060
55 4PY -0.40892 0.06956 -0.47060 0.01368 0.01368
56 4PZ -0.40892 -0.06956 0.01368 -0.47060 -0.01368
57 5PX 0.00000 -0.94232 -1.23165 1.23165 1.37565
58 5PY 0.34808 0.94232 1.37565 -1.23165 -1.23165
59 5PZ 0.34808 -0.94232 -1.23165 1.37565 1.23165
51 52 53 54 55
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
Eigenvalues -- 2.28794 2.28794 2.28794 2.63095 2.63095
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 -0.50474 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.50474 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.50474 0.00000 0.00000
8 6PX -0.00133 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.00133 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.00133 0.00000 0.00000
11 7PX 0.50146 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.50146 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.50146 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.58300 1.07934
15 8D+1 0.00000 0.78182 0.00000 0.00000 0.00000
16 8D-1 0.78182 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 1.07934 -0.58300
18 8D-2 0.00000 0.00000 0.78182 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.06289 0.11644
20 9D+1 0.00000 -0.47713 0.00000 0.00000 0.00000
21 9D-1 -0.47713 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.11644 -0.06289
23 9D-2 0.00000 0.00000 -0.47713 0.00000 0.00000
24 2 H 1S -0.07847 -0.07847 -0.07847 0.00000 0.00000
25 2S 0.56968 0.56968 0.56968 0.00000 0.00000
26 3S -0.48099 -0.48099 -0.48099 0.00000 0.00000
27 4PX 0.33017 -0.34563 -0.34563 -0.30585 0.49668
28 4PY -0.34563 0.33017 -0.34563 0.58307 0.01653
29 4PZ -0.34563 -0.34563 0.33017 -0.27721 -0.51322
30 5PX -0.35783 0.13243 0.13243 0.03272 -0.05314
31 5PY 0.13243 -0.35783 0.13243 -0.06239 -0.00177
32 5PZ 0.13243 0.13243 -0.35783 0.02966 0.05491
33 3 H 1S 0.07847 0.07847 -0.07847 0.00000 0.00000
34 2S -0.56968 -0.56968 0.56968 0.00000 0.00000
35 3S 0.48099 0.48099 -0.48099 0.00000 0.00000
36 4PX 0.33017 -0.34563 0.34563 0.30585 -0.49668
37 4PY -0.34563 0.33017 0.34563 -0.58307 -0.01653
38 4PZ 0.34563 0.34563 0.33017 -0.27721 -0.51322
39 5PX -0.35783 0.13243 -0.13243 -0.03272 0.05314
40 5PY 0.13243 -0.35783 -0.13243 0.06239 0.00177
41 5PZ -0.13243 -0.13243 -0.35783 0.02966 0.05491
42 4 H 1S -0.07847 0.07847 0.07847 0.00000 0.00000
43 2S 0.56968 -0.56968 -0.56968 0.00000 0.00000
44 3S -0.48099 0.48099 0.48099 0.00000 0.00000
45 4PX 0.33017 0.34563 0.34563 -0.30585 0.49668
46 4PY 0.34563 0.33017 -0.34563 -0.58307 -0.01653
47 4PZ 0.34563 -0.34563 0.33017 0.27721 0.51322
48 5PX -0.35783 -0.13243 -0.13243 0.03272 -0.05314
49 5PY -0.13243 -0.35783 0.13243 0.06239 0.00177
50 5PZ -0.13243 0.13243 -0.35783 -0.02966 -0.05491
51 5 H 1S 0.07847 -0.07847 0.07847 0.00000 0.00000
52 2S -0.56968 0.56968 -0.56968 0.00000 0.00000
53 3S 0.48099 -0.48099 0.48099 0.00000 0.00000
54 4PX 0.33017 0.34563 -0.34563 0.30585 -0.49668
55 4PY 0.34563 0.33017 0.34563 0.58307 0.01653
56 4PZ -0.34563 0.34563 0.33017 0.27721 0.51322
57 5PX -0.35783 -0.13243 0.13243 -0.03272 0.05314
58 5PY -0.13243 -0.35783 -0.13243 -0.06239 -0.00177
59 5PZ 0.13243 -0.13243 -0.35783 -0.02966 -0.05491
56 57 58 59
(A1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 2.82285 2.92309 2.92309 2.92309
1 1 C 1S -0.06417 0.00000 0.00000 0.00000
2 2S 1.36848 0.00000 0.00000 0.00000
3 3S 2.73280 0.00000 0.00000 0.00000
4 4S 1.70493 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 1.21990
6 5PY 0.00000 0.00000 1.21990 0.00000
7 5PZ 0.00000 1.21990 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 2.69149
9 6PY 0.00000 0.00000 2.69149 0.00000
10 6PZ 0.00000 2.69149 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.37312
12 7PY 0.00000 0.00000 0.37312 0.00000
13 7PZ 0.00000 0.37312 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 1.66514 0.00000
16 8D-1 0.00000 0.00000 0.00000 1.66514
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 1.66514 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 -0.27481 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.27481
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 -0.27481 0.00000 0.00000
24 2 H 1S -0.58569 -1.08312 -1.08312 -1.08312
25 2S -0.98156 -0.90171 -0.90171 -0.90171
26 3S -0.13649 -0.11040 -0.11040 -0.11040
27 4PX 0.49341 0.44340 0.44340 0.54466
28 4PY 0.49341 0.44340 0.54466 0.44340
29 4PZ 0.49341 0.54466 0.44340 0.44340
30 5PX -0.00024 0.25181 0.25181 -0.31781
31 5PY -0.00024 0.25181 -0.31781 0.25181
32 5PZ -0.00024 -0.31781 0.25181 0.25181
33 3 H 1S -0.58569 -1.08312 1.08312 1.08312
34 2S -0.98156 -0.90171 0.90171 0.90171
35 3S -0.13649 -0.11040 0.11040 0.11040
36 4PX -0.49341 -0.44340 0.44340 0.54466
37 4PY -0.49341 -0.44340 0.54466 0.44340
38 4PZ 0.49341 0.54466 -0.44340 -0.44340
39 5PX 0.00024 -0.25181 0.25181 -0.31781
40 5PY 0.00024 -0.25181 -0.31781 0.25181
41 5PZ -0.00024 -0.31781 -0.25181 -0.25181
42 4 H 1S -0.58569 1.08312 1.08312 -1.08312
43 2S -0.98156 0.90171 0.90171 -0.90171
44 3S -0.13649 0.11040 0.11040 -0.11040
45 4PX 0.49341 -0.44340 -0.44340 0.54466
46 4PY -0.49341 0.44340 0.54466 -0.44340
47 4PZ -0.49341 0.54466 0.44340 -0.44340
48 5PX -0.00024 -0.25181 -0.25181 -0.31781
49 5PY 0.00024 0.25181 -0.31781 -0.25181
50 5PZ 0.00024 -0.31781 0.25181 -0.25181
51 5 H 1S -0.58569 1.08312 -1.08312 1.08312
52 2S -0.98156 0.90171 -0.90171 0.90171
53 3S -0.13649 0.11040 -0.11040 0.11040
54 4PX -0.49341 0.44340 -0.44340 0.54466
55 4PY 0.49341 -0.44340 0.54466 -0.44340
56 4PZ -0.49341 0.54466 -0.44340 0.44340
57 5PX 0.00024 0.25181 -0.25181 -0.31781
58 5PY -0.00024 -0.25181 -0.31781 -0.25181
59 5PZ 0.00024 -0.31781 -0.25181 0.25181
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03002
2 2S -0.04883 0.13917
3 3S -0.05419 0.04851 0.01828
4 4S -0.00893 0.00041 0.00047 0.00008
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18146
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 0.04683
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 -0.00539
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 0.01175
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 -0.01188
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 2 H 1S -0.03452 0.06970 0.02467 0.00029 0.09736
25 2S -0.00142 0.01771 0.00600 0.00001 0.08067
26 3S 0.00065 0.00034 0.00009 -0.00001 0.00788
27 4PX 0.00296 -0.00555 -0.00197 -0.00003 0.00076
28 4PY 0.00296 -0.00555 -0.00197 -0.00003 -0.00500
29 4PZ 0.00296 -0.00555 -0.00197 -0.00003 -0.00500
30 5PX 0.00041 -0.00344 -0.00117 0.00000 -0.01015
31 5PY 0.00041 -0.00344 -0.00117 0.00000 -0.00764
32 5PZ 0.00041 -0.00344 -0.00117 0.00000 -0.00764
33 3 H 1S -0.03452 0.06970 0.02467 0.00029 -0.09736
34 2S -0.00142 0.01771 0.00600 0.00001 -0.08067
35 3S 0.00065 0.00034 0.00009 -0.00001 -0.00788
36 4PX -0.00296 0.00555 0.00197 0.00003 0.00076
37 4PY -0.00296 0.00555 0.00197 0.00003 -0.00500
38 4PZ 0.00296 -0.00555 -0.00197 -0.00003 0.00500
39 5PX -0.00041 0.00344 0.00117 0.00000 -0.01015
40 5PY -0.00041 0.00344 0.00117 0.00000 -0.00764
41 5PZ 0.00041 -0.00344 -0.00117 0.00000 0.00764
42 4 H 1S -0.03452 0.06970 0.02467 0.00029 0.09736
43 2S -0.00142 0.01771 0.00600 0.00001 0.08067
44 3S 0.00065 0.00034 0.00009 -0.00001 0.00788
45 4PX 0.00296 -0.00555 -0.00197 -0.00003 0.00076
46 4PY -0.00296 0.00555 0.00197 0.00003 0.00500
47 4PZ -0.00296 0.00555 0.00197 0.00003 0.00500
48 5PX 0.00041 -0.00344 -0.00117 0.00000 -0.01015
49 5PY -0.00041 0.00344 0.00117 0.00000 0.00764
50 5PZ -0.00041 0.00344 0.00117 0.00000 0.00764
51 5 H 1S -0.03452 0.06970 0.02467 0.00029 -0.09736
52 2S -0.00142 0.01771 0.00600 0.00001 -0.08067
53 3S 0.00065 0.00034 0.00009 -0.00001 -0.00788
54 4PX -0.00296 0.00555 0.00197 0.00003 0.00076
55 4PY 0.00296 -0.00555 -0.00197 -0.00003 0.00500
56 4PZ -0.00296 0.00555 0.00197 0.00003 -0.00500
57 5PX -0.00041 0.00344 0.00117 0.00000 -0.01015
58 5PY 0.00041 -0.00344 -0.00117 0.00000 0.00764
59 5PZ -0.00041 0.00344 0.00117 0.00000 -0.00764
6 7 8 9 10
6 5PY 0.18146
7 5PZ 0.00000 0.18146
8 6PX 0.00000 0.00000 0.01208
9 6PY 0.04683 0.00000 0.00000 0.01208
10 6PZ 0.00000 0.04683 0.00000 0.00000 0.01208
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12 7PY -0.00539 0.00000 0.00000 -0.00139 0.00000
13 7PZ 0.00000 -0.00539 0.00000 0.00000 -0.00139
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15 8D+1 0.01175 0.00000 0.00000 0.00303 0.00000
16 8D-1 0.00000 0.00000 0.00303 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.01175 0.00000 0.00000 0.00303
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20 9D+1 -0.01188 0.00000 0.00000 -0.00307 0.00000
21 9D-1 0.00000 0.00000 -0.00307 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 -0.01188 0.00000 0.00000 -0.00307
24 2 H 1S 0.09736 0.09736 0.02513 0.02513 0.02513
25 2S 0.08067 0.08067 0.02082 0.02082 0.02082
26 3S 0.00788 0.00788 0.00203 0.00203 0.00203
27 4PX -0.00500 -0.00500 0.00020 -0.00129 -0.00129
28 4PY 0.00076 -0.00500 -0.00129 0.00020 -0.00129
29 4PZ -0.00500 0.00076 -0.00129 -0.00129 0.00020
30 5PX -0.00764 -0.00764 -0.00262 -0.00197 -0.00197
31 5PY -0.01015 -0.00764 -0.00197 -0.00262 -0.00197
32 5PZ -0.00764 -0.01015 -0.00197 -0.00197 -0.00262
33 3 H 1S -0.09736 0.09736 -0.02513 -0.02513 0.02513
34 2S -0.08067 0.08067 -0.02082 -0.02082 0.02082
35 3S -0.00788 0.00788 -0.00203 -0.00203 0.00203
36 4PX -0.00500 0.00500 0.00020 -0.00129 0.00129
37 4PY 0.00076 0.00500 -0.00129 0.00020 0.00129
38 4PZ 0.00500 0.00076 0.00129 0.00129 0.00020
39 5PX -0.00764 0.00764 -0.00262 -0.00197 0.00197
40 5PY -0.01015 0.00764 -0.00197 -0.00262 0.00197
41 5PZ 0.00764 -0.01015 0.00197 0.00197 -0.00262
42 4 H 1S -0.09736 -0.09736 0.02513 -0.02513 -0.02513
43 2S -0.08067 -0.08067 0.02082 -0.02082 -0.02082
44 3S -0.00788 -0.00788 0.00203 -0.00203 -0.00203
45 4PX 0.00500 0.00500 0.00020 0.00129 0.00129
46 4PY 0.00076 -0.00500 0.00129 0.00020 -0.00129
47 4PZ -0.00500 0.00076 0.00129 -0.00129 0.00020
48 5PX 0.00764 0.00764 -0.00262 0.00197 0.00197
49 5PY -0.01015 -0.00764 0.00197 -0.00262 -0.00197
50 5PZ -0.00764 -0.01015 0.00197 -0.00197 -0.00262
51 5 H 1S 0.09736 -0.09736 -0.02513 0.02513 -0.02513
52 2S 0.08067 -0.08067 -0.02082 0.02082 -0.02082
53 3S 0.00788 -0.00788 -0.00203 0.00203 -0.00203
54 4PX 0.00500 -0.00500 0.00020 0.00129 -0.00129
55 4PY 0.00076 0.00500 0.00129 0.00020 0.00129
56 4PZ 0.00500 0.00076 -0.00129 0.00129 0.00020
57 5PX 0.00764 -0.00764 -0.00262 0.00197 -0.00197
58 5PY -0.01015 0.00764 0.00197 -0.00262 0.00197
59 5PZ 0.00764 -0.01015 -0.00197 0.00197 -0.00262
11 12 13 14 15
11 7PX 0.00016
12 7PY 0.00000 0.00016
13 7PZ 0.00000 0.00000 0.00016
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.00035 0.00000 0.00000 0.00076
16 8D-1 -0.00035 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 -0.00035 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00035 0.00000 0.00000 -0.00077
21 9D-1 0.00035 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 0.00035 0.00000 0.00000
24 2 H 1S -0.00289 -0.00289 -0.00289 0.00000 0.00630
25 2S -0.00240 -0.00240 -0.00240 0.00000 0.00522
26 3S -0.00023 -0.00023 -0.00023 0.00000 0.00051
27 4PX -0.00002 0.00015 0.00015 0.00000 -0.00032
28 4PY 0.00015 -0.00002 0.00015 0.00000 0.00005
29 4PZ 0.00015 0.00015 -0.00002 0.00000 -0.00032
30 5PX 0.00030 0.00023 0.00023 0.00000 -0.00049
31 5PY 0.00023 0.00030 0.00023 0.00000 -0.00066
32 5PZ 0.00023 0.00023 0.00030 0.00000 -0.00049
33 3 H 1S 0.00289 0.00289 -0.00289 0.00000 -0.00630
34 2S 0.00240 0.00240 -0.00240 0.00000 -0.00522
35 3S 0.00023 0.00023 -0.00023 0.00000 -0.00051
36 4PX -0.00002 0.00015 -0.00015 0.00000 -0.00032
37 4PY 0.00015 -0.00002 -0.00015 0.00000 0.00005
38 4PZ -0.00015 -0.00015 -0.00002 0.00000 0.00032
39 5PX 0.00030 0.00023 -0.00023 0.00000 -0.00049
40 5PY 0.00023 0.00030 -0.00023 0.00000 -0.00066
41 5PZ -0.00023 -0.00023 0.00030 0.00000 0.00049
42 4 H 1S -0.00289 0.00289 0.00289 0.00000 -0.00630
43 2S -0.00240 0.00240 0.00240 0.00000 -0.00522
44 3S -0.00023 0.00023 0.00023 0.00000 -0.00051
45 4PX -0.00002 -0.00015 -0.00015 0.00000 0.00032
46 4PY -0.00015 -0.00002 0.00015 0.00000 0.00005
47 4PZ -0.00015 0.00015 -0.00002 0.00000 -0.00032
48 5PX 0.00030 -0.00023 -0.00023 0.00000 0.00049
49 5PY -0.00023 0.00030 0.00023 0.00000 -0.00066
50 5PZ -0.00023 0.00023 0.00030 0.00000 -0.00049
51 5 H 1S 0.00289 -0.00289 0.00289 0.00000 0.00630
52 2S 0.00240 -0.00240 0.00240 0.00000 0.00522
53 3S 0.00023 -0.00023 0.00023 0.00000 0.00051
54 4PX -0.00002 -0.00015 0.00015 0.00000 0.00032
55 4PY -0.00015 -0.00002 -0.00015 0.00000 0.00005
56 4PZ 0.00015 -0.00015 -0.00002 0.00000 0.00032
57 5PX 0.00030 -0.00023 0.00023 0.00000 0.00049
58 5PY -0.00023 0.00030 -0.00023 0.00000 -0.00066
59 5PZ 0.00023 -0.00023 0.00030 0.00000 0.00049
16 17 18 19 20
16 8D-1 0.00076
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00076
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00078
21 9D-1 -0.00077 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 -0.00077 0.00000 0.00000
24 2 H 1S 0.00630 0.00000 0.00630 0.00000 -0.00638
25 2S 0.00522 0.00000 0.00522 0.00000 -0.00528
26 3S 0.00051 0.00000 0.00051 0.00000 -0.00052
27 4PX 0.00005 0.00000 -0.00032 0.00000 0.00033
28 4PY -0.00032 0.00000 -0.00032 0.00000 -0.00005
29 4PZ -0.00032 0.00000 0.00005 0.00000 0.00033
30 5PX -0.00066 0.00000 -0.00049 0.00000 0.00050
31 5PY -0.00049 0.00000 -0.00049 0.00000 0.00066
32 5PZ -0.00049 0.00000 -0.00066 0.00000 0.00050
33 3 H 1S -0.00630 0.00000 0.00630 0.00000 0.00638
34 2S -0.00522 0.00000 0.00522 0.00000 0.00528
35 3S -0.00051 0.00000 0.00051 0.00000 0.00052
36 4PX 0.00005 0.00000 0.00032 0.00000 0.00033
37 4PY -0.00032 0.00000 0.00032 0.00000 -0.00005
38 4PZ 0.00032 0.00000 0.00005 0.00000 -0.00033
39 5PX -0.00066 0.00000 0.00049 0.00000 0.00050
40 5PY -0.00049 0.00000 0.00049 0.00000 0.00066
41 5PZ 0.00049 0.00000 -0.00066 0.00000 -0.00050
42 4 H 1S 0.00630 0.00000 -0.00630 0.00000 0.00638
43 2S 0.00522 0.00000 -0.00522 0.00000 0.00528
44 3S 0.00051 0.00000 -0.00051 0.00000 0.00052
45 4PX 0.00005 0.00000 0.00032 0.00000 -0.00033
46 4PY 0.00032 0.00000 -0.00032 0.00000 -0.00005
47 4PZ 0.00032 0.00000 0.00005 0.00000 0.00033
48 5PX -0.00066 0.00000 0.00049 0.00000 -0.00050
49 5PY 0.00049 0.00000 -0.00049 0.00000 0.00066
50 5PZ 0.00049 0.00000 -0.00066 0.00000 0.00050
51 5 H 1S -0.00630 0.00000 -0.00630 0.00000 -0.00638
52 2S -0.00522 0.00000 -0.00522 0.00000 -0.00528
53 3S -0.00051 0.00000 -0.00051 0.00000 -0.00052
54 4PX 0.00005 0.00000 -0.00032 0.00000 -0.00033
55 4PY 0.00032 0.00000 0.00032 0.00000 -0.00005
56 4PZ -0.00032 0.00000 0.00005 0.00000 -0.00033
57 5PX -0.00066 0.00000 -0.00049 0.00000 -0.00050
58 5PY 0.00049 0.00000 0.00049 0.00000 0.00066
59 5PZ -0.00049 0.00000 -0.00066 0.00000 -0.00050
21 22 23 24 25
21 9D-1 0.00078
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00078
24 2 H 1S -0.00638 0.00000 -0.00638 0.19173
25 2S -0.00528 0.00000 -0.00528 0.13868 0.10988
26 3S -0.00052 0.00000 -0.00052 0.01285 0.01056
27 4PX -0.00005 0.00000 0.00033 -0.00774 -0.00481
28 4PY 0.00033 0.00000 0.00033 -0.00774 -0.00481
29 4PZ 0.00033 0.00000 -0.00005 -0.00774 -0.00481
30 5PX 0.00066 0.00000 0.00050 -0.01536 -0.01174
31 5PY 0.00050 0.00000 0.00050 -0.01536 -0.01174
32 5PZ 0.00050 0.00000 0.00066 -0.01536 -0.01174
33 3 H 1S 0.00638 0.00000 -0.00638 -0.01723 -0.03446
34 2S 0.00528 0.00000 -0.00528 -0.03446 -0.03359
35 3S 0.00052 0.00000 -0.00052 -0.00407 -0.00346
36 4PX -0.00005 0.00000 -0.00033 0.00320 0.00104
37 4PY 0.00033 0.00000 -0.00033 0.00320 0.00104
38 4PZ -0.00033 0.00000 -0.00005 0.00298 0.00408
39 5PX 0.00066 0.00000 -0.00050 -0.00373 -0.00407
40 5PY 0.00050 0.00000 -0.00050 -0.00373 -0.00407
41 5PZ -0.00050 0.00000 0.00066 0.00104 0.00184
42 4 H 1S -0.00638 0.00000 0.00638 -0.01723 -0.03446
43 2S -0.00528 0.00000 0.00528 -0.03446 -0.03359
44 3S -0.00052 0.00000 0.00052 -0.00407 -0.00346
45 4PX -0.00005 0.00000 -0.00033 0.00298 0.00408
46 4PY -0.00033 0.00000 0.00033 0.00320 0.00104
47 4PZ -0.00033 0.00000 -0.00005 0.00320 0.00104
48 5PX 0.00066 0.00000 -0.00050 0.00104 0.00184
49 5PY -0.00050 0.00000 0.00050 -0.00373 -0.00407
50 5PZ -0.00050 0.00000 0.00066 -0.00373 -0.00407
51 5 H 1S 0.00638 0.00000 0.00638 -0.01723 -0.03446
52 2S 0.00528 0.00000 0.00528 -0.03446 -0.03359
53 3S 0.00052 0.00000 0.00052 -0.00407 -0.00346
54 4PX -0.00005 0.00000 0.00033 0.00320 0.00104
55 4PY -0.00033 0.00000 -0.00033 0.00298 0.00408
56 4PZ 0.00033 0.00000 -0.00005 0.00320 0.00104
57 5PX 0.00066 0.00000 0.00050 -0.00373 -0.00407
58 5PY -0.00050 0.00000 -0.00050 0.00104 0.00184
59 5PZ 0.00050 0.00000 0.00066 -0.00373 -0.00407
26 27 28 29 30
26 3S 0.00103
27 4PX -0.00041 0.00050
28 4PY -0.00041 0.00032 0.00050
29 4PZ -0.00041 0.00032 0.00032 0.00050
30 5PX -0.00111 0.00051 0.00059 0.00059 0.00130
31 5PY -0.00111 0.00059 0.00051 0.00059 0.00126
32 5PZ -0.00111 0.00059 0.00059 0.00051 0.00126
33 3 H 1S -0.00407 -0.00320 -0.00320 0.00298 0.00373
34 2S -0.00346 -0.00104 -0.00104 0.00408 0.00407
35 3S -0.00034 -0.00005 -0.00005 0.00045 0.00043
36 4PX 0.00005 -0.00022 -0.00040 -0.00009 -0.00018
37 4PY 0.00005 -0.00040 -0.00022 -0.00009 -0.00010
38 4PZ 0.00045 0.00009 0.00009 -0.00005 -0.00039
39 5PX -0.00043 -0.00018 -0.00010 0.00039 0.00048
40 5PY -0.00043 -0.00010 -0.00018 0.00039 0.00045
41 5PZ 0.00021 0.00024 0.00024 -0.00033 -0.00024
42 4 H 1S -0.00407 0.00298 -0.00320 -0.00320 0.00104
43 2S -0.00346 0.00408 -0.00104 -0.00104 0.00184
44 3S -0.00034 0.00045 -0.00005 -0.00005 0.00021
45 4PX 0.00045 -0.00005 0.00009 0.00009 -0.00033
46 4PY 0.00005 -0.00009 -0.00022 -0.00040 -0.00024
47 4PZ 0.00005 -0.00009 -0.00040 -0.00022 -0.00024
48 5PX 0.00021 -0.00033 0.00024 0.00024 0.00001
49 5PY -0.00043 0.00039 -0.00018 -0.00010 0.00024
50 5PZ -0.00043 0.00039 -0.00010 -0.00018 0.00024
51 5 H 1S -0.00407 -0.00320 0.00298 -0.00320 0.00373
52 2S -0.00346 -0.00104 0.00408 -0.00104 0.00407
53 3S -0.00034 -0.00005 0.00045 -0.00005 0.00043
54 4PX 0.00005 -0.00022 -0.00009 -0.00040 -0.00018
55 4PY 0.00045 0.00009 -0.00005 0.00009 -0.00039
56 4PZ 0.00005 -0.00040 -0.00009 -0.00022 -0.00010
57 5PX -0.00043 -0.00018 0.00039 -0.00010 0.00048
58 5PY 0.00021 0.00024 -0.00033 0.00024 -0.00024
59 5PZ -0.00043 -0.00010 0.00039 -0.00018 0.00045
31 32 33 34 35
31 5PY 0.00130
32 5PZ 0.00126 0.00130
33 3 H 1S 0.00373 0.00104 0.19173
34 2S 0.00407 0.00184 0.13868 0.10988
35 3S 0.00043 0.00021 0.01285 0.01056 0.00103
36 4PX -0.00010 -0.00024 0.00774 0.00481 0.00041
37 4PY -0.00018 -0.00024 0.00774 0.00481 0.00041
38 4PZ -0.00039 -0.00033 -0.00774 -0.00481 -0.00041
39 5PX 0.00045 0.00024 0.01536 0.01174 0.00111
40 5PY 0.00048 0.00024 0.01536 0.01174 0.00111
41 5PZ -0.00024 0.00001 -0.01536 -0.01174 -0.00111
42 4 H 1S 0.00373 0.00373 -0.01723 -0.03446 -0.00407
43 2S 0.00407 0.00407 -0.03446 -0.03359 -0.00346
44 3S 0.00043 0.00043 -0.00407 -0.00346 -0.00034
45 4PX -0.00039 -0.00039 -0.00320 -0.00104 -0.00005
46 4PY -0.00018 -0.00010 -0.00298 -0.00408 -0.00045
47 4PZ -0.00010 -0.00018 0.00320 0.00104 0.00005
48 5PX -0.00024 -0.00024 0.00373 0.00407 0.00043
49 5PY 0.00048 0.00045 -0.00104 -0.00184 -0.00021
50 5PZ 0.00045 0.00048 -0.00373 -0.00407 -0.00043
51 5 H 1S 0.00104 0.00373 -0.01723 -0.03446 -0.00407
52 2S 0.00184 0.00407 -0.03446 -0.03359 -0.00346
53 3S 0.00021 0.00043 -0.00407 -0.00346 -0.00034
54 4PX -0.00024 -0.00010 -0.00298 -0.00408 -0.00045
55 4PY -0.00033 -0.00039 -0.00320 -0.00104 -0.00005
56 4PZ -0.00024 -0.00018 0.00320 0.00104 0.00005
57 5PX 0.00024 0.00045 -0.00104 -0.00184 -0.00021
58 5PY 0.00001 -0.00024 0.00373 0.00407 0.00043
59 5PZ 0.00024 0.00048 -0.00373 -0.00407 -0.00043
36 37 38 39 40
36 4PX 0.00050
37 4PY 0.00032 0.00050
38 4PZ -0.00032 -0.00032 0.00050
39 5PX 0.00051 0.00059 -0.00059 0.00130
40 5PY 0.00059 0.00051 -0.00059 0.00126 0.00130
41 5PZ -0.00059 -0.00059 0.00051 -0.00126 -0.00126
42 4 H 1S 0.00320 -0.00298 -0.00320 -0.00373 -0.00104
43 2S 0.00104 -0.00408 -0.00104 -0.00407 -0.00184
44 3S 0.00005 -0.00045 -0.00005 -0.00043 -0.00021
45 4PX -0.00022 -0.00009 0.00040 -0.00018 -0.00024
46 4PY 0.00009 -0.00005 -0.00009 -0.00039 -0.00033
47 4PZ 0.00040 0.00009 -0.00022 0.00010 0.00024
48 5PX -0.00018 0.00039 0.00010 0.00048 0.00024
49 5PY 0.00024 -0.00033 -0.00024 -0.00024 0.00001
50 5PZ 0.00010 -0.00039 -0.00018 -0.00045 -0.00024
51 5 H 1S -0.00298 0.00320 -0.00320 -0.00104 -0.00373
52 2S -0.00408 0.00104 -0.00104 -0.00184 -0.00407
53 3S -0.00045 0.00005 -0.00005 -0.00021 -0.00043
54 4PX -0.00005 0.00009 -0.00009 -0.00033 -0.00039
55 4PY -0.00009 -0.00022 0.00040 -0.00024 -0.00018
56 4PZ 0.00009 0.00040 -0.00022 0.00024 0.00010
57 5PX -0.00033 0.00024 -0.00024 0.00001 -0.00024
58 5PY 0.00039 -0.00018 0.00010 0.00024 0.00048
59 5PZ -0.00039 0.00010 -0.00018 -0.00024 -0.00045
41 42 43 44 45
41 5PZ 0.00130
42 4 H 1S 0.00373 0.19173
43 2S 0.00407 0.13868 0.10988
44 3S 0.00043 0.01285 0.01056 0.00103
45 4PX 0.00010 -0.00774 -0.00481 -0.00041 0.00050
46 4PY 0.00039 0.00774 0.00481 0.00041 -0.00032
47 4PZ -0.00018 0.00774 0.00481 0.00041 -0.00032
48 5PX -0.00045 -0.01536 -0.01174 -0.00111 0.00051
49 5PY 0.00024 0.01536 0.01174 0.00111 -0.00059
50 5PZ 0.00048 0.01536 0.01174 0.00111 -0.00059
51 5 H 1S 0.00373 -0.01723 -0.03446 -0.00407 -0.00320
52 2S 0.00407 -0.03446 -0.03359 -0.00346 -0.00104
53 3S 0.00043 -0.00407 -0.00346 -0.00034 -0.00005
54 4PX 0.00039 0.00320 0.00104 0.00005 -0.00022
55 4PY 0.00010 -0.00320 -0.00104 -0.00005 0.00040
56 4PZ -0.00018 -0.00298 -0.00408 -0.00045 -0.00009
57 5PX 0.00024 -0.00373 -0.00407 -0.00043 -0.00018
58 5PY -0.00045 0.00373 0.00407 0.00043 0.00010
59 5PZ 0.00048 -0.00104 -0.00184 -0.00021 -0.00024
46 47 48 49 50
46 4PY 0.00050
47 4PZ 0.00032 0.00050
48 5PX -0.00059 -0.00059 0.00130
49 5PY 0.00051 0.00059 -0.00126 0.00130
50 5PZ 0.00059 0.00051 -0.00126 0.00126 0.00130
51 5 H 1S 0.00320 -0.00298 0.00373 -0.00373 -0.00104
52 2S 0.00104 -0.00408 0.00407 -0.00407 -0.00184
53 3S 0.00005 -0.00045 0.00043 -0.00043 -0.00021
54 4PX 0.00040 0.00009 -0.00018 0.00010 0.00024
55 4PY -0.00022 -0.00009 0.00010 -0.00018 -0.00024
56 4PZ 0.00009 -0.00005 0.00039 -0.00039 -0.00033
57 5PX 0.00010 -0.00039 0.00048 -0.00045 -0.00024
58 5PY -0.00018 0.00039 -0.00045 0.00048 0.00024
59 5PZ 0.00024 -0.00033 0.00024 -0.00024 0.00001
51 52 53 54 55
51 5 H 1S 0.19173
52 2S 0.13868 0.10988
53 3S 0.01285 0.01056 0.00103
54 4PX 0.00774 0.00481 0.00041 0.00050
55 4PY -0.00774 -0.00481 -0.00041 -0.00032 0.00050
56 4PZ 0.00774 0.00481 0.00041 0.00032 -0.00032
57 5PX 0.01536 0.01174 0.00111 0.00051 -0.00059
58 5PY -0.01536 -0.01174 -0.00111 -0.00059 0.00051
59 5PZ 0.01536 0.01174 0.00111 0.00059 -0.00059
56 57 58 59
56 4PZ 0.00050
57 5PX 0.00059 0.00130
58 5PY -0.00059 -0.00126 0.00130
59 5PZ 0.00051 0.00126 -0.00126 0.00130
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03002
2 2S -0.04883 0.13917
3 3S -0.05419 0.04851 0.01828
4 4S -0.00893 0.00041 0.00047 0.00008
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18146
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 0.04683
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 -0.00539
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 0.01175
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 -0.01188
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 2 H 1S -0.03452 0.06970 0.02467 0.00029 0.09736
25 2S -0.00142 0.01771 0.00600 0.00001 0.08067
26 3S 0.00065 0.00034 0.00009 -0.00001 0.00788
27 4PX 0.00296 -0.00555 -0.00197 -0.00003 0.00076
28 4PY 0.00296 -0.00555 -0.00197 -0.00003 -0.00500
29 4PZ 0.00296 -0.00555 -0.00197 -0.00003 -0.00500
30 5PX 0.00041 -0.00344 -0.00117 0.00000 -0.01015
31 5PY 0.00041 -0.00344 -0.00117 0.00000 -0.00764
32 5PZ 0.00041 -0.00344 -0.00117 0.00000 -0.00764
33 3 H 1S -0.03452 0.06970 0.02467 0.00029 -0.09736
34 2S -0.00142 0.01771 0.00600 0.00001 -0.08067
35 3S 0.00065 0.00034 0.00009 -0.00001 -0.00788
36 4PX -0.00296 0.00555 0.00197 0.00003 0.00076
37 4PY -0.00296 0.00555 0.00197 0.00003 -0.00500
38 4PZ 0.00296 -0.00555 -0.00197 -0.00003 0.00500
39 5PX -0.00041 0.00344 0.00117 0.00000 -0.01015
40 5PY -0.00041 0.00344 0.00117 0.00000 -0.00764
41 5PZ 0.00041 -0.00344 -0.00117 0.00000 0.00764
42 4 H 1S -0.03452 0.06970 0.02467 0.00029 0.09736
43 2S -0.00142 0.01771 0.00600 0.00001 0.08067
44 3S 0.00065 0.00034 0.00009 -0.00001 0.00788
45 4PX 0.00296 -0.00555 -0.00197 -0.00003 0.00076
46 4PY -0.00296 0.00555 0.00197 0.00003 0.00500
47 4PZ -0.00296 0.00555 0.00197 0.00003 0.00500
48 5PX 0.00041 -0.00344 -0.00117 0.00000 -0.01015
49 5PY -0.00041 0.00344 0.00117 0.00000 0.00764
50 5PZ -0.00041 0.00344 0.00117 0.00000 0.00764
51 5 H 1S -0.03452 0.06970 0.02467 0.00029 -0.09736
52 2S -0.00142 0.01771 0.00600 0.00001 -0.08067
53 3S 0.00065 0.00034 0.00009 -0.00001 -0.00788
54 4PX -0.00296 0.00555 0.00197 0.00003 0.00076
55 4PY 0.00296 -0.00555 -0.00197 -0.00003 0.00500
56 4PZ -0.00296 0.00555 0.00197 0.00003 -0.00500
57 5PX -0.00041 0.00344 0.00117 0.00000 -0.01015
58 5PY 0.00041 -0.00344 -0.00117 0.00000 0.00764
59 5PZ -0.00041 0.00344 0.00117 0.00000 -0.00764
6 7 8 9 10
6 5PY 0.18146
7 5PZ 0.00000 0.18146
8 6PX 0.00000 0.00000 0.01208
9 6PY 0.04683 0.00000 0.00000 0.01208
10 6PZ 0.00000 0.04683 0.00000 0.00000 0.01208
11 7PX 0.00000 0.00000 -0.00139 0.00000 0.00000
12 7PY -0.00539 0.00000 0.00000 -0.00139 0.00000
13 7PZ 0.00000 -0.00539 0.00000 0.00000 -0.00139
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.01175 0.00000 0.00000 0.00303 0.00000
16 8D-1 0.00000 0.00000 0.00303 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.01175 0.00000 0.00000 0.00303
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 -0.01188 0.00000 0.00000 -0.00307 0.00000
21 9D-1 0.00000 0.00000 -0.00307 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 -0.01188 0.00000 0.00000 -0.00307
24 2 H 1S 0.09736 0.09736 0.02513 0.02513 0.02513
25 2S 0.08067 0.08067 0.02082 0.02082 0.02082
26 3S 0.00788 0.00788 0.00203 0.00203 0.00203
27 4PX -0.00500 -0.00500 0.00020 -0.00129 -0.00129
28 4PY 0.00076 -0.00500 -0.00129 0.00020 -0.00129
29 4PZ -0.00500 0.00076 -0.00129 -0.00129 0.00020
30 5PX -0.00764 -0.00764 -0.00262 -0.00197 -0.00197
31 5PY -0.01015 -0.00764 -0.00197 -0.00262 -0.00197
32 5PZ -0.00764 -0.01015 -0.00197 -0.00197 -0.00262
33 3 H 1S -0.09736 0.09736 -0.02513 -0.02513 0.02513
34 2S -0.08067 0.08067 -0.02082 -0.02082 0.02082
35 3S -0.00788 0.00788 -0.00203 -0.00203 0.00203
36 4PX -0.00500 0.00500 0.00020 -0.00129 0.00129
37 4PY 0.00076 0.00500 -0.00129 0.00020 0.00129
38 4PZ 0.00500 0.00076 0.00129 0.00129 0.00020
39 5PX -0.00764 0.00764 -0.00262 -0.00197 0.00197
40 5PY -0.01015 0.00764 -0.00197 -0.00262 0.00197
41 5PZ 0.00764 -0.01015 0.00197 0.00197 -0.00262
42 4 H 1S -0.09736 -0.09736 0.02513 -0.02513 -0.02513
43 2S -0.08067 -0.08067 0.02082 -0.02082 -0.02082
44 3S -0.00788 -0.00788 0.00203 -0.00203 -0.00203
45 4PX 0.00500 0.00500 0.00020 0.00129 0.00129
46 4PY 0.00076 -0.00500 0.00129 0.00020 -0.00129
47 4PZ -0.00500 0.00076 0.00129 -0.00129 0.00020
48 5PX 0.00764 0.00764 -0.00262 0.00197 0.00197
49 5PY -0.01015 -0.00764 0.00197 -0.00262 -0.00197
50 5PZ -0.00764 -0.01015 0.00197 -0.00197 -0.00262
51 5 H 1S 0.09736 -0.09736 -0.02513 0.02513 -0.02513
52 2S 0.08067 -0.08067 -0.02082 0.02082 -0.02082
53 3S 0.00788 -0.00788 -0.00203 0.00203 -0.00203
54 4PX 0.00500 -0.00500 0.00020 0.00129 -0.00129
55 4PY 0.00076 0.00500 0.00129 0.00020 0.00129
56 4PZ 0.00500 0.00076 -0.00129 0.00129 0.00020
57 5PX 0.00764 -0.00764 -0.00262 0.00197 -0.00197
58 5PY -0.01015 0.00764 0.00197 -0.00262 0.00197
59 5PZ 0.00764 -0.01015 -0.00197 0.00197 -0.00262
11 12 13 14 15
11 7PX 0.00016
12 7PY 0.00000 0.00016
13 7PZ 0.00000 0.00000 0.00016
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.00035 0.00000 0.00000 0.00076
16 8D-1 -0.00035 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 -0.00035 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00035 0.00000 0.00000 -0.00077
21 9D-1 0.00035 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 0.00035 0.00000 0.00000
24 2 H 1S -0.00289 -0.00289 -0.00289 0.00000 0.00630
25 2S -0.00240 -0.00240 -0.00240 0.00000 0.00522
26 3S -0.00023 -0.00023 -0.00023 0.00000 0.00051
27 4PX -0.00002 0.00015 0.00015 0.00000 -0.00032
28 4PY 0.00015 -0.00002 0.00015 0.00000 0.00005
29 4PZ 0.00015 0.00015 -0.00002 0.00000 -0.00032
30 5PX 0.00030 0.00023 0.00023 0.00000 -0.00049
31 5PY 0.00023 0.00030 0.00023 0.00000 -0.00066
32 5PZ 0.00023 0.00023 0.00030 0.00000 -0.00049
33 3 H 1S 0.00289 0.00289 -0.00289 0.00000 -0.00630
34 2S 0.00240 0.00240 -0.00240 0.00000 -0.00522
35 3S 0.00023 0.00023 -0.00023 0.00000 -0.00051
36 4PX -0.00002 0.00015 -0.00015 0.00000 -0.00032
37 4PY 0.00015 -0.00002 -0.00015 0.00000 0.00005
38 4PZ -0.00015 -0.00015 -0.00002 0.00000 0.00032
39 5PX 0.00030 0.00023 -0.00023 0.00000 -0.00049
40 5PY 0.00023 0.00030 -0.00023 0.00000 -0.00066
41 5PZ -0.00023 -0.00023 0.00030 0.00000 0.00049
42 4 H 1S -0.00289 0.00289 0.00289 0.00000 -0.00630
43 2S -0.00240 0.00240 0.00240 0.00000 -0.00522
44 3S -0.00023 0.00023 0.00023 0.00000 -0.00051
45 4PX -0.00002 -0.00015 -0.00015 0.00000 0.00032
46 4PY -0.00015 -0.00002 0.00015 0.00000 0.00005
47 4PZ -0.00015 0.00015 -0.00002 0.00000 -0.00032
48 5PX 0.00030 -0.00023 -0.00023 0.00000 0.00049
49 5PY -0.00023 0.00030 0.00023 0.00000 -0.00066
50 5PZ -0.00023 0.00023 0.00030 0.00000 -0.00049
51 5 H 1S 0.00289 -0.00289 0.00289 0.00000 0.00630
52 2S 0.00240 -0.00240 0.00240 0.00000 0.00522
53 3S 0.00023 -0.00023 0.00023 0.00000 0.00051
54 4PX -0.00002 -0.00015 0.00015 0.00000 0.00032
55 4PY -0.00015 -0.00002 -0.00015 0.00000 0.00005
56 4PZ 0.00015 -0.00015 -0.00002 0.00000 0.00032
57 5PX 0.00030 -0.00023 0.00023 0.00000 0.00049
58 5PY -0.00023 0.00030 -0.00023 0.00000 -0.00066
59 5PZ 0.00023 -0.00023 0.00030 0.00000 0.00049
16 17 18 19 20
16 8D-1 0.00076
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00076
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00078
21 9D-1 -0.00077 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 -0.00077 0.00000 0.00000
24 2 H 1S 0.00630 0.00000 0.00630 0.00000 -0.00638
25 2S 0.00522 0.00000 0.00522 0.00000 -0.00528
26 3S 0.00051 0.00000 0.00051 0.00000 -0.00052
27 4PX 0.00005 0.00000 -0.00032 0.00000 0.00033
28 4PY -0.00032 0.00000 -0.00032 0.00000 -0.00005
29 4PZ -0.00032 0.00000 0.00005 0.00000 0.00033
30 5PX -0.00066 0.00000 -0.00049 0.00000 0.00050
31 5PY -0.00049 0.00000 -0.00049 0.00000 0.00066
32 5PZ -0.00049 0.00000 -0.00066 0.00000 0.00050
33 3 H 1S -0.00630 0.00000 0.00630 0.00000 0.00638
34 2S -0.00522 0.00000 0.00522 0.00000 0.00528
35 3S -0.00051 0.00000 0.00051 0.00000 0.00052
36 4PX 0.00005 0.00000 0.00032 0.00000 0.00033
37 4PY -0.00032 0.00000 0.00032 0.00000 -0.00005
38 4PZ 0.00032 0.00000 0.00005 0.00000 -0.00033
39 5PX -0.00066 0.00000 0.00049 0.00000 0.00050
40 5PY -0.00049 0.00000 0.00049 0.00000 0.00066
41 5PZ 0.00049 0.00000 -0.00066 0.00000 -0.00050
42 4 H 1S 0.00630 0.00000 -0.00630 0.00000 0.00638
43 2S 0.00522 0.00000 -0.00522 0.00000 0.00528
44 3S 0.00051 0.00000 -0.00051 0.00000 0.00052
45 4PX 0.00005 0.00000 0.00032 0.00000 -0.00033
46 4PY 0.00032 0.00000 -0.00032 0.00000 -0.00005
47 4PZ 0.00032 0.00000 0.00005 0.00000 0.00033
48 5PX -0.00066 0.00000 0.00049 0.00000 -0.00050
49 5PY 0.00049 0.00000 -0.00049 0.00000 0.00066
50 5PZ 0.00049 0.00000 -0.00066 0.00000 0.00050
51 5 H 1S -0.00630 0.00000 -0.00630 0.00000 -0.00638
52 2S -0.00522 0.00000 -0.00522 0.00000 -0.00528
53 3S -0.00051 0.00000 -0.00051 0.00000 -0.00052
54 4PX 0.00005 0.00000 -0.00032 0.00000 -0.00033
55 4PY 0.00032 0.00000 0.00032 0.00000 -0.00005
56 4PZ -0.00032 0.00000 0.00005 0.00000 -0.00033
57 5PX -0.00066 0.00000 -0.00049 0.00000 -0.00050
58 5PY 0.00049 0.00000 0.00049 0.00000 0.00066
59 5PZ -0.00049 0.00000 -0.00066 0.00000 -0.00050
21 22 23 24 25
21 9D-1 0.00078
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00078
24 2 H 1S -0.00638 0.00000 -0.00638 0.19173
25 2S -0.00528 0.00000 -0.00528 0.13868 0.10988
26 3S -0.00052 0.00000 -0.00052 0.01285 0.01056
27 4PX -0.00005 0.00000 0.00033 -0.00774 -0.00481
28 4PY 0.00033 0.00000 0.00033 -0.00774 -0.00481
29 4PZ 0.00033 0.00000 -0.00005 -0.00774 -0.00481
30 5PX 0.00066 0.00000 0.00050 -0.01536 -0.01174
31 5PY 0.00050 0.00000 0.00050 -0.01536 -0.01174
32 5PZ 0.00050 0.00000 0.00066 -0.01536 -0.01174
33 3 H 1S 0.00638 0.00000 -0.00638 -0.01723 -0.03446
34 2S 0.00528 0.00000 -0.00528 -0.03446 -0.03359
35 3S 0.00052 0.00000 -0.00052 -0.00407 -0.00346
36 4PX -0.00005 0.00000 -0.00033 0.00320 0.00104
37 4PY 0.00033 0.00000 -0.00033 0.00320 0.00104
38 4PZ -0.00033 0.00000 -0.00005 0.00298 0.00408
39 5PX 0.00066 0.00000 -0.00050 -0.00373 -0.00407
40 5PY 0.00050 0.00000 -0.00050 -0.00373 -0.00407
41 5PZ -0.00050 0.00000 0.00066 0.00104 0.00184
42 4 H 1S -0.00638 0.00000 0.00638 -0.01723 -0.03446
43 2S -0.00528 0.00000 0.00528 -0.03446 -0.03359
44 3S -0.00052 0.00000 0.00052 -0.00407 -0.00346
45 4PX -0.00005 0.00000 -0.00033 0.00298 0.00408
46 4PY -0.00033 0.00000 0.00033 0.00320 0.00104
47 4PZ -0.00033 0.00000 -0.00005 0.00320 0.00104
48 5PX 0.00066 0.00000 -0.00050 0.00104 0.00184
49 5PY -0.00050 0.00000 0.00050 -0.00373 -0.00407
50 5PZ -0.00050 0.00000 0.00066 -0.00373 -0.00407
51 5 H 1S 0.00638 0.00000 0.00638 -0.01723 -0.03446
52 2S 0.00528 0.00000 0.00528 -0.03446 -0.03359
53 3S 0.00052 0.00000 0.00052 -0.00407 -0.00346
54 4PX -0.00005 0.00000 0.00033 0.00320 0.00104
55 4PY -0.00033 0.00000 -0.00033 0.00298 0.00408
56 4PZ 0.00033 0.00000 -0.00005 0.00320 0.00104
57 5PX 0.00066 0.00000 0.00050 -0.00373 -0.00407
58 5PY -0.00050 0.00000 -0.00050 0.00104 0.00184
59 5PZ 0.00050 0.00000 0.00066 -0.00373 -0.00407
26 27 28 29 30
26 3S 0.00103
27 4PX -0.00041 0.00050
28 4PY -0.00041 0.00032 0.00050
29 4PZ -0.00041 0.00032 0.00032 0.00050
30 5PX -0.00111 0.00051 0.00059 0.00059 0.00130
31 5PY -0.00111 0.00059 0.00051 0.00059 0.00126
32 5PZ -0.00111 0.00059 0.00059 0.00051 0.00126
33 3 H 1S -0.00407 -0.00320 -0.00320 0.00298 0.00373
34 2S -0.00346 -0.00104 -0.00104 0.00408 0.00407
35 3S -0.00034 -0.00005 -0.00005 0.00045 0.00043
36 4PX 0.00005 -0.00022 -0.00040 -0.00009 -0.00018
37 4PY 0.00005 -0.00040 -0.00022 -0.00009 -0.00010
38 4PZ 0.00045 0.00009 0.00009 -0.00005 -0.00039
39 5PX -0.00043 -0.00018 -0.00010 0.00039 0.00048
40 5PY -0.00043 -0.00010 -0.00018 0.00039 0.00045
41 5PZ 0.00021 0.00024 0.00024 -0.00033 -0.00024
42 4 H 1S -0.00407 0.00298 -0.00320 -0.00320 0.00104
43 2S -0.00346 0.00408 -0.00104 -0.00104 0.00184
44 3S -0.00034 0.00045 -0.00005 -0.00005 0.00021
45 4PX 0.00045 -0.00005 0.00009 0.00009 -0.00033
46 4PY 0.00005 -0.00009 -0.00022 -0.00040 -0.00024
47 4PZ 0.00005 -0.00009 -0.00040 -0.00022 -0.00024
48 5PX 0.00021 -0.00033 0.00024 0.00024 0.00001
49 5PY -0.00043 0.00039 -0.00018 -0.00010 0.00024
50 5PZ -0.00043 0.00039 -0.00010 -0.00018 0.00024
51 5 H 1S -0.00407 -0.00320 0.00298 -0.00320 0.00373
52 2S -0.00346 -0.00104 0.00408 -0.00104 0.00407
53 3S -0.00034 -0.00005 0.00045 -0.00005 0.00043
54 4PX 0.00005 -0.00022 -0.00009 -0.00040 -0.00018
55 4PY 0.00045 0.00009 -0.00005 0.00009 -0.00039
56 4PZ 0.00005 -0.00040 -0.00009 -0.00022 -0.00010
57 5PX -0.00043 -0.00018 0.00039 -0.00010 0.00048
58 5PY 0.00021 0.00024 -0.00033 0.00024 -0.00024
59 5PZ -0.00043 -0.00010 0.00039 -0.00018 0.00045
31 32 33 34 35
31 5PY 0.00130
32 5PZ 0.00126 0.00130
33 3 H 1S 0.00373 0.00104 0.19173
34 2S 0.00407 0.00184 0.13868 0.10988
35 3S 0.00043 0.00021 0.01285 0.01056 0.00103
36 4PX -0.00010 -0.00024 0.00774 0.00481 0.00041
37 4PY -0.00018 -0.00024 0.00774 0.00481 0.00041
38 4PZ -0.00039 -0.00033 -0.00774 -0.00481 -0.00041
39 5PX 0.00045 0.00024 0.01536 0.01174 0.00111
40 5PY 0.00048 0.00024 0.01536 0.01174 0.00111
41 5PZ -0.00024 0.00001 -0.01536 -0.01174 -0.00111
42 4 H 1S 0.00373 0.00373 -0.01723 -0.03446 -0.00407
43 2S 0.00407 0.00407 -0.03446 -0.03359 -0.00346
44 3S 0.00043 0.00043 -0.00407 -0.00346 -0.00034
45 4PX -0.00039 -0.00039 -0.00320 -0.00104 -0.00005
46 4PY -0.00018 -0.00010 -0.00298 -0.00408 -0.00045
47 4PZ -0.00010 -0.00018 0.00320 0.00104 0.00005
48 5PX -0.00024 -0.00024 0.00373 0.00407 0.00043
49 5PY 0.00048 0.00045 -0.00104 -0.00184 -0.00021
50 5PZ 0.00045 0.00048 -0.00373 -0.00407 -0.00043
51 5 H 1S 0.00104 0.00373 -0.01723 -0.03446 -0.00407
52 2S 0.00184 0.00407 -0.03446 -0.03359 -0.00346
53 3S 0.00021 0.00043 -0.00407 -0.00346 -0.00034
54 4PX -0.00024 -0.00010 -0.00298 -0.00408 -0.00045
55 4PY -0.00033 -0.00039 -0.00320 -0.00104 -0.00005
56 4PZ -0.00024 -0.00018 0.00320 0.00104 0.00005
57 5PX 0.00024 0.00045 -0.00104 -0.00184 -0.00021
58 5PY 0.00001 -0.00024 0.00373 0.00407 0.00043
59 5PZ 0.00024 0.00048 -0.00373 -0.00407 -0.00043
36 37 38 39 40
36 4PX 0.00050
37 4PY 0.00032 0.00050
38 4PZ -0.00032 -0.00032 0.00050
39 5PX 0.00051 0.00059 -0.00059 0.00130
40 5PY 0.00059 0.00051 -0.00059 0.00126 0.00130
41 5PZ -0.00059 -0.00059 0.00051 -0.00126 -0.00126
42 4 H 1S 0.00320 -0.00298 -0.00320 -0.00373 -0.00104
43 2S 0.00104 -0.00408 -0.00104 -0.00407 -0.00184
44 3S 0.00005 -0.00045 -0.00005 -0.00043 -0.00021
45 4PX -0.00022 -0.00009 0.00040 -0.00018 -0.00024
46 4PY 0.00009 -0.00005 -0.00009 -0.00039 -0.00033
47 4PZ 0.00040 0.00009 -0.00022 0.00010 0.00024
48 5PX -0.00018 0.00039 0.00010 0.00048 0.00024
49 5PY 0.00024 -0.00033 -0.00024 -0.00024 0.00001
50 5PZ 0.00010 -0.00039 -0.00018 -0.00045 -0.00024
51 5 H 1S -0.00298 0.00320 -0.00320 -0.00104 -0.00373
52 2S -0.00408 0.00104 -0.00104 -0.00184 -0.00407
53 3S -0.00045 0.00005 -0.00005 -0.00021 -0.00043
54 4PX -0.00005 0.00009 -0.00009 -0.00033 -0.00039
55 4PY -0.00009 -0.00022 0.00040 -0.00024 -0.00018
56 4PZ 0.00009 0.00040 -0.00022 0.00024 0.00010
57 5PX -0.00033 0.00024 -0.00024 0.00001 -0.00024
58 5PY 0.00039 -0.00018 0.00010 0.00024 0.00048
59 5PZ -0.00039 0.00010 -0.00018 -0.00024 -0.00045
41 42 43 44 45
41 5PZ 0.00130
42 4 H 1S 0.00373 0.19173
43 2S 0.00407 0.13868 0.10988
44 3S 0.00043 0.01285 0.01056 0.00103
45 4PX 0.00010 -0.00774 -0.00481 -0.00041 0.00050
46 4PY 0.00039 0.00774 0.00481 0.00041 -0.00032
47 4PZ -0.00018 0.00774 0.00481 0.00041 -0.00032
48 5PX -0.00045 -0.01536 -0.01174 -0.00111 0.00051
49 5PY 0.00024 0.01536 0.01174 0.00111 -0.00059
50 5PZ 0.00048 0.01536 0.01174 0.00111 -0.00059
51 5 H 1S 0.00373 -0.01723 -0.03446 -0.00407 -0.00320
52 2S 0.00407 -0.03446 -0.03359 -0.00346 -0.00104
53 3S 0.00043 -0.00407 -0.00346 -0.00034 -0.00005
54 4PX 0.00039 0.00320 0.00104 0.00005 -0.00022
55 4PY 0.00010 -0.00320 -0.00104 -0.00005 0.00040
56 4PZ -0.00018 -0.00298 -0.00408 -0.00045 -0.00009
57 5PX 0.00024 -0.00373 -0.00407 -0.00043 -0.00018
58 5PY -0.00045 0.00373 0.00407 0.00043 0.00010
59 5PZ 0.00048 -0.00104 -0.00184 -0.00021 -0.00024
46 47 48 49 50
46 4PY 0.00050
47 4PZ 0.00032 0.00050
48 5PX -0.00059 -0.00059 0.00130
49 5PY 0.00051 0.00059 -0.00126 0.00130
50 5PZ 0.00059 0.00051 -0.00126 0.00126 0.00130
51 5 H 1S 0.00320 -0.00298 0.00373 -0.00373 -0.00104
52 2S 0.00104 -0.00408 0.00407 -0.00407 -0.00184
53 3S 0.00005 -0.00045 0.00043 -0.00043 -0.00021
54 4PX 0.00040 0.00009 -0.00018 0.00010 0.00024
55 4PY -0.00022 -0.00009 0.00010 -0.00018 -0.00024
56 4PZ 0.00009 -0.00005 0.00039 -0.00039 -0.00033
57 5PX 0.00010 -0.00039 0.00048 -0.00045 -0.00024
58 5PY -0.00018 0.00039 -0.00045 0.00048 0.00024
59 5PZ 0.00024 -0.00033 0.00024 -0.00024 0.00001
51 52 53 54 55
51 5 H 1S 0.19173
52 2S 0.13868 0.10988
53 3S 0.01285 0.01056 0.00103
54 4PX 0.00774 0.00481 0.00041 0.00050
55 4PY -0.00774 -0.00481 -0.00041 -0.00032 0.00050
56 4PZ 0.00774 0.00481 0.00041 0.00032 -0.00032
57 5PX 0.01536 0.01174 0.00111 0.00051 -0.00059
58 5PY -0.01536 -0.01174 -0.00111 -0.00059 0.00051
59 5PZ 0.01536 0.01174 0.00111 0.00059 -0.00059
56 57 58 59
56 4PZ 0.00050
57 5PX 0.00059 0.00130
58 5PY -0.00059 -0.00126 0.00130
59 5PZ 0.00051 0.00126 -0.00126 0.00130
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06003
2 2S -0.02013 0.27834
3 3S -0.01947 0.07766 0.03655
4 4S -0.00133 0.00035 0.00071 0.00015
5 5PX 0.00000 0.00000 0.00000 0.00000 0.36292
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 0.04971
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 -0.00164
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 2 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420
25 2S -0.00025 0.01673 0.00882 0.00002 0.01950
26 3S 0.00006 0.00019 0.00010 -0.00001 0.00031
27 4PX -0.00034 0.00258 0.00056 0.00000 0.00002
28 4PY -0.00034 0.00258 0.00056 0.00000 0.00211
29 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211
30 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424
31 5PY -0.00007 0.00229 0.00081 0.00000 0.00153
32 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153
33 3 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420
34 2S -0.00025 0.01673 0.00882 0.00002 0.01950
35 3S 0.00006 0.00019 0.00010 -0.00001 0.00031
36 4PX -0.00034 0.00258 0.00056 0.00000 0.00002
37 4PY -0.00034 0.00258 0.00056 0.00000 0.00211
38 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211
39 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424
40 5PY -0.00007 0.00229 0.00081 0.00000 0.00153
41 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153
42 4 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420
43 2S -0.00025 0.01673 0.00882 0.00002 0.01950
44 3S 0.00006 0.00019 0.00010 -0.00001 0.00031
45 4PX -0.00034 0.00258 0.00056 0.00000 0.00002
46 4PY -0.00034 0.00258 0.00056 0.00000 0.00211
47 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211
48 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424
49 5PY -0.00007 0.00229 0.00081 0.00000 0.00153
50 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153
51 5 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420
52 2S -0.00025 0.01673 0.00882 0.00002 0.01950
53 3S 0.00006 0.00019 0.00010 -0.00001 0.00031
54 4PX -0.00034 0.00258 0.00056 0.00000 0.00002
55 4PY -0.00034 0.00258 0.00056 0.00000 0.00211
56 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211
57 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424
58 5PY -0.00007 0.00229 0.00081 0.00000 0.00153
59 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153
6 7 8 9 10
6 5PY 0.36292
7 5PZ 0.00000 0.36292
8 6PX 0.00000 0.00000 0.02417
9 6PY 0.04971 0.00000 0.00000 0.02417
10 6PZ 0.00000 0.04971 0.00000 0.00000 0.02417
11 7PX 0.00000 0.00000 -0.00167 0.00000 0.00000
12 7PY -0.00164 0.00000 0.00000 -0.00167 0.00000
13 7PZ 0.00000 -0.00164 0.00000 0.00000 -0.00167
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 2 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636
25 2S 0.01950 0.01950 0.01280 0.01280 0.01280
26 3S 0.00031 0.00031 0.00035 0.00035 0.00035
27 4PX 0.00211 0.00211 0.00007 0.00027 0.00027
28 4PY 0.00002 0.00211 0.00027 0.00007 0.00027
29 4PZ 0.00211 0.00002 0.00027 0.00027 0.00007
30 5PX 0.00153 0.00153 -0.00304 0.00060 0.00060
31 5PY -0.00424 0.00153 0.00060 -0.00304 0.00060
32 5PZ 0.00153 -0.00424 0.00060 0.00060 -0.00304
33 3 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636
34 2S 0.01950 0.01950 0.01280 0.01280 0.01280
35 3S 0.00031 0.00031 0.00035 0.00035 0.00035
36 4PX 0.00211 0.00211 0.00007 0.00027 0.00027
37 4PY 0.00002 0.00211 0.00027 0.00007 0.00027
38 4PZ 0.00211 0.00002 0.00027 0.00027 0.00007
39 5PX 0.00153 0.00153 -0.00304 0.00060 0.00060
40 5PY -0.00424 0.00153 0.00060 -0.00304 0.00060
41 5PZ 0.00153 -0.00424 0.00060 0.00060 -0.00304
42 4 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636
43 2S 0.01950 0.01950 0.01280 0.01280 0.01280
44 3S 0.00031 0.00031 0.00035 0.00035 0.00035
45 4PX 0.00211 0.00211 0.00007 0.00027 0.00027
46 4PY 0.00002 0.00211 0.00027 0.00007 0.00027
47 4PZ 0.00211 0.00002 0.00027 0.00027 0.00007
48 5PX 0.00153 0.00153 -0.00304 0.00060 0.00060
49 5PY -0.00424 0.00153 0.00060 -0.00304 0.00060
50 5PZ 0.00153 -0.00424 0.00060 0.00060 -0.00304
51 5 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636
52 2S 0.01950 0.01950 0.01280 0.01280 0.01280
53 3S 0.00031 0.00031 0.00035 0.00035 0.00035
54 4PX 0.00211 0.00211 0.00007 0.00027 0.00027
55 4PY 0.00002 0.00211 0.00027 0.00007 0.00027
56 4PZ 0.00211 0.00002 0.00027 0.00027 0.00007
57 5PX 0.00153 0.00153 -0.00304 0.00060 0.00060
58 5PY -0.00424 0.00153 0.00060 -0.00304 0.00060
59 5PZ 0.00153 -0.00424 0.00060 0.00060 -0.00304
11 12 13 14 15
11 7PX 0.00032
12 7PY 0.00000 0.00032
13 7PZ 0.00000 0.00000 0.00032
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00152
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 -0.00078
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 2 H 1S -0.00081 -0.00081 -0.00081 0.00000 0.00294
25 2S -0.00122 -0.00122 -0.00122 0.00000 0.00048
26 3S -0.00009 -0.00009 -0.00009 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002
28 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002
29 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
30 5PX 0.00030 -0.00002 -0.00002 0.00000 -0.00009
31 5PY -0.00002 0.00030 -0.00002 0.00000 0.00005
32 5PZ -0.00002 -0.00002 0.00030 0.00000 -0.00009
33 3 H 1S -0.00081 -0.00081 -0.00081 0.00000 0.00294
34 2S -0.00122 -0.00122 -0.00122 0.00000 0.00048
35 3S -0.00009 -0.00009 -0.00009 0.00000 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002
37 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002
38 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
39 5PX 0.00030 -0.00002 -0.00002 0.00000 -0.00009
40 5PY -0.00002 0.00030 -0.00002 0.00000 0.00005
41 5PZ -0.00002 -0.00002 0.00030 0.00000 -0.00009
42 4 H 1S -0.00081 -0.00081 -0.00081 0.00000 0.00294
43 2S -0.00122 -0.00122 -0.00122 0.00000 0.00048
44 3S -0.00009 -0.00009 -0.00009 0.00000 0.00000
45 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002
46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002
47 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
48 5PX 0.00030 -0.00002 -0.00002 0.00000 -0.00009
49 5PY -0.00002 0.00030 -0.00002 0.00000 0.00005
50 5PZ -0.00002 -0.00002 0.00030 0.00000 -0.00009
51 5 H 1S -0.00081 -0.00081 -0.00081 0.00000 0.00294
52 2S -0.00122 -0.00122 -0.00122 0.00000 0.00048
53 3S -0.00009 -0.00009 -0.00009 0.00000 0.00000
54 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002
55 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002
56 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
57 5PX 0.00030 -0.00002 -0.00002 0.00000 -0.00009
58 5PY -0.00002 0.00030 -0.00002 0.00000 0.00005
59 5PZ -0.00002 -0.00002 0.00030 0.00000 -0.00009
16 17 18 19 20
16 8D-1 0.00152
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00152
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00156
21 9D-1 -0.00078 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 -0.00078 0.00000 0.00000
24 2 H 1S 0.00294 0.00000 0.00294 0.00000 -0.00296
25 2S 0.00048 0.00000 0.00048 0.00000 -0.00135
26 3S 0.00000 0.00000 0.00000 0.00000 -0.00001
27 4PX -0.00002 0.00000 -0.00002 0.00000 0.00009
28 4PY -0.00002 0.00000 -0.00002 0.00000 0.00001
29 4PZ -0.00002 0.00000 -0.00002 0.00000 0.00009
30 5PX 0.00005 0.00000 -0.00009 0.00000 0.00026
31 5PY -0.00009 0.00000 -0.00009 0.00000 -0.00009
32 5PZ -0.00009 0.00000 0.00005 0.00000 0.00026
33 3 H 1S 0.00294 0.00000 0.00294 0.00000 -0.00296
34 2S 0.00048 0.00000 0.00048 0.00000 -0.00135
35 3S 0.00000 0.00000 0.00000 0.00000 -0.00001
36 4PX -0.00002 0.00000 -0.00002 0.00000 0.00009
37 4PY -0.00002 0.00000 -0.00002 0.00000 0.00001
38 4PZ -0.00002 0.00000 -0.00002 0.00000 0.00009
39 5PX 0.00005 0.00000 -0.00009 0.00000 0.00026
40 5PY -0.00009 0.00000 -0.00009 0.00000 -0.00009
41 5PZ -0.00009 0.00000 0.00005 0.00000 0.00026
42 4 H 1S 0.00294 0.00000 0.00294 0.00000 -0.00296
43 2S 0.00048 0.00000 0.00048 0.00000 -0.00135
44 3S 0.00000 0.00000 0.00000 0.00000 -0.00001
45 4PX -0.00002 0.00000 -0.00002 0.00000 0.00009
46 4PY -0.00002 0.00000 -0.00002 0.00000 0.00001
47 4PZ -0.00002 0.00000 -0.00002 0.00000 0.00009
48 5PX 0.00005 0.00000 -0.00009 0.00000 0.00026
49 5PY -0.00009 0.00000 -0.00009 0.00000 -0.00009
50 5PZ -0.00009 0.00000 0.00005 0.00000 0.00026
51 5 H 1S 0.00294 0.00000 0.00294 0.00000 -0.00296
52 2S 0.00048 0.00000 0.00048 0.00000 -0.00135
53 3S 0.00000 0.00000 0.00000 0.00000 -0.00001
54 4PX -0.00002 0.00000 -0.00002 0.00000 0.00009
55 4PY -0.00002 0.00000 -0.00002 0.00000 0.00001
56 4PZ -0.00002 0.00000 -0.00002 0.00000 0.00009
57 5PX 0.00005 0.00000 -0.00009 0.00000 0.00026
58 5PY -0.00009 0.00000 -0.00009 0.00000 -0.00009
59 5PZ -0.00009 0.00000 0.00005 0.00000 0.00026
21 22 23 24 25
21 9D-1 0.00156
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00156
24 2 H 1S -0.00296 0.00000 -0.00296 0.38347
25 2S -0.00135 0.00000 -0.00135 0.18996 0.21975
26 3S -0.00001 0.00000 -0.00001 0.00781 0.01494
27 4PX 0.00001 0.00000 0.00009 0.00000 0.00000
28 4PY 0.00009 0.00000 0.00009 0.00000 0.00000
29 4PZ 0.00009 0.00000 0.00001 0.00000 0.00000
30 5PX -0.00009 0.00000 0.00026 0.00000 0.00000
31 5PY 0.00026 0.00000 0.00026 0.00000 0.00000
32 5PZ 0.00026 0.00000 -0.00009 0.00000 0.00000
33 3 H 1S -0.00296 0.00000 -0.00296 -0.00198 -0.01556
34 2S -0.00135 0.00000 -0.00135 -0.01556 -0.03361
35 3S -0.00001 0.00000 -0.00001 -0.00180 -0.00373
36 4PX 0.00001 0.00000 0.00009 0.00034 0.00022
37 4PY 0.00009 0.00000 0.00009 0.00034 0.00022
38 4PZ 0.00009 0.00000 0.00001 0.00000 0.00000
39 5PX -0.00009 0.00000 0.00026 -0.00218 -0.00320
40 5PY 0.00026 0.00000 0.00026 -0.00218 -0.00320
41 5PZ 0.00026 0.00000 -0.00009 0.00000 0.00000
42 4 H 1S -0.00296 0.00000 -0.00296 -0.00198 -0.01556
43 2S -0.00135 0.00000 -0.00135 -0.01556 -0.03361
44 3S -0.00001 0.00000 -0.00001 -0.00180 -0.00373
45 4PX 0.00001 0.00000 0.00009 0.00000 0.00000
46 4PY 0.00009 0.00000 0.00009 0.00034 0.00022
47 4PZ 0.00009 0.00000 0.00001 0.00034 0.00022
48 5PX -0.00009 0.00000 0.00026 0.00000 0.00000
49 5PY 0.00026 0.00000 0.00026 -0.00218 -0.00320
50 5PZ 0.00026 0.00000 -0.00009 -0.00218 -0.00320
51 5 H 1S -0.00296 0.00000 -0.00296 -0.00198 -0.01556
52 2S -0.00135 0.00000 -0.00135 -0.01556 -0.03361
53 3S -0.00001 0.00000 -0.00001 -0.00180 -0.00373
54 4PX 0.00001 0.00000 0.00009 0.00034 0.00022
55 4PY 0.00009 0.00000 0.00009 0.00000 0.00000
56 4PZ 0.00009 0.00000 0.00001 0.00034 0.00022
57 5PX -0.00009 0.00000 0.00026 -0.00218 -0.00320
58 5PY 0.00026 0.00000 0.00026 0.00000 0.00000
59 5PZ 0.00026 0.00000 -0.00009 -0.00218 -0.00320
26 27 28 29 30
26 3S 0.00206
27 4PX 0.00000 0.00100
28 4PY 0.00000 0.00000 0.00100
29 4PZ 0.00000 0.00000 0.00000 0.00100
30 5PX 0.00000 0.00048 0.00000 0.00000 0.00259
31 5PY 0.00000 0.00000 0.00048 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00048 0.00000
33 3 H 1S -0.00180 0.00034 0.00034 0.00000 -0.00218
34 2S -0.00373 0.00022 0.00022 0.00000 -0.00320
35 3S -0.00058 0.00000 0.00000 0.00000 -0.00013
36 4PX 0.00000 0.00002 0.00005 0.00000 0.00001
37 4PY 0.00000 0.00005 0.00002 0.00000 0.00003
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PX -0.00013 0.00001 0.00003 0.00000 0.00009
40 5PY -0.00013 0.00003 0.00001 0.00000 -0.00032
41 5PZ 0.00000 0.00000 0.00000 -0.00008 0.00000
42 4 H 1S -0.00180 0.00000 0.00034 0.00034 0.00000
43 2S -0.00373 0.00000 0.00022 0.00022 0.00000
44 3S -0.00058 0.00000 0.00000 0.00000 0.00000
45 4PX 0.00000 0.00000 0.00000 0.00000 -0.00008
46 4PY 0.00000 0.00000 0.00002 0.00005 0.00000
47 4PZ 0.00000 0.00000 0.00005 0.00002 0.00000
48 5PX 0.00000 -0.00008 0.00000 0.00000 0.00001
49 5PY -0.00013 0.00000 0.00001 0.00003 0.00000
50 5PZ -0.00013 0.00000 0.00003 0.00001 0.00000
51 5 H 1S -0.00180 0.00034 0.00000 0.00034 -0.00218
52 2S -0.00373 0.00022 0.00000 0.00022 -0.00320
53 3S -0.00058 0.00000 0.00000 0.00000 -0.00013
54 4PX 0.00000 0.00002 0.00000 0.00005 0.00001
55 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 4PZ 0.00000 0.00005 0.00000 0.00002 0.00003
57 5PX -0.00013 0.00001 0.00000 0.00003 0.00009
58 5PY 0.00000 0.00000 -0.00008 0.00000 0.00000
59 5PZ -0.00013 0.00003 0.00000 0.00001 -0.00032
31 32 33 34 35
31 5PY 0.00259
32 5PZ 0.00000 0.00259
33 3 H 1S -0.00218 0.00000 0.38347
34 2S -0.00320 0.00000 0.18996 0.21975
35 3S -0.00013 0.00000 0.00781 0.01494 0.00206
36 4PX 0.00003 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
38 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00000
39 5PX -0.00032 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00009 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
42 4 H 1S -0.00218 -0.00218 -0.00198 -0.01556 -0.00180
43 2S -0.00320 -0.00320 -0.01556 -0.03361 -0.00373
44 3S -0.00013 -0.00013 -0.00180 -0.00373 -0.00058
45 4PX 0.00000 0.00000 0.00034 0.00022 0.00000
46 4PY 0.00001 0.00003 0.00000 0.00000 0.00000
47 4PZ 0.00003 0.00001 0.00034 0.00022 0.00000
48 5PX 0.00000 0.00000 -0.00218 -0.00320 -0.00013
49 5PY 0.00009 -0.00032 0.00000 0.00000 0.00000
50 5PZ -0.00032 0.00009 -0.00218 -0.00320 -0.00013
51 5 H 1S 0.00000 -0.00218 -0.00198 -0.01556 -0.00180
52 2S 0.00000 -0.00320 -0.01556 -0.03361 -0.00373
53 3S 0.00000 -0.00013 -0.00180 -0.00373 -0.00058
54 4PX 0.00000 0.00003 0.00000 0.00000 0.00000
55 4PY -0.00008 0.00000 0.00034 0.00022 0.00000
56 4PZ 0.00000 0.00001 0.00034 0.00022 0.00000
57 5PX 0.00000 -0.00032 0.00000 0.00000 0.00000
58 5PY 0.00001 0.00000 -0.00218 -0.00320 -0.00013
59 5PZ 0.00000 0.00009 -0.00218 -0.00320 -0.00013
36 37 38 39 40
36 4PX 0.00100
37 4PY 0.00000 0.00100
38 4PZ 0.00000 0.00000 0.00100
39 5PX 0.00048 0.00000 0.00000 0.00259
40 5PY 0.00000 0.00048 0.00000 0.00000 0.00259
41 5PZ 0.00000 0.00000 0.00048 0.00000 0.00000
42 4 H 1S 0.00034 0.00000 0.00034 -0.00218 0.00000
43 2S 0.00022 0.00000 0.00022 -0.00320 0.00000
44 3S 0.00000 0.00000 0.00000 -0.00013 0.00000
45 4PX 0.00002 0.00000 0.00005 0.00001 0.00000
46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00008
47 4PZ 0.00005 0.00000 0.00002 0.00003 0.00000
48 5PX 0.00001 0.00000 0.00003 0.00009 0.00000
49 5PY 0.00000 -0.00008 0.00000 0.00000 0.00001
50 5PZ 0.00003 0.00000 0.00001 -0.00032 0.00000
51 5 H 1S 0.00000 0.00034 0.00034 0.00000 -0.00218
52 2S 0.00000 0.00022 0.00022 0.00000 -0.00320
53 3S 0.00000 0.00000 0.00000 0.00000 -0.00013
54 4PX 0.00000 0.00000 0.00000 -0.00008 0.00000
55 4PY 0.00000 0.00002 0.00005 0.00000 0.00001
56 4PZ 0.00000 0.00005 0.00002 0.00000 0.00003
57 5PX -0.00008 0.00000 0.00000 0.00001 0.00000
58 5PY 0.00000 0.00001 0.00003 0.00000 0.00009
59 5PZ 0.00000 0.00003 0.00001 0.00000 -0.00032
41 42 43 44 45
41 5PZ 0.00259
42 4 H 1S -0.00218 0.38347
43 2S -0.00320 0.18996 0.21975
44 3S -0.00013 0.00781 0.01494 0.00206
45 4PX 0.00003 0.00000 0.00000 0.00000 0.00100
46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
48 5PX -0.00032 0.00000 0.00000 0.00000 0.00048
49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PZ 0.00009 0.00000 0.00000 0.00000 0.00000
51 5 H 1S -0.00218 -0.00198 -0.01556 -0.00180 0.00034
52 2S -0.00320 -0.01556 -0.03361 -0.00373 0.00022
53 3S -0.00013 -0.00180 -0.00373 -0.00058 0.00000
54 4PX 0.00000 0.00034 0.00022 0.00000 0.00002
55 4PY 0.00003 0.00034 0.00022 0.00000 0.00005
56 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
57 5PX 0.00000 -0.00218 -0.00320 -0.00013 0.00001
58 5PY -0.00032 -0.00218 -0.00320 -0.00013 0.00003
59 5PZ 0.00009 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 4PY 0.00100
47 4PZ 0.00000 0.00100
48 5PX 0.00000 0.00000 0.00259
49 5PY 0.00048 0.00000 0.00000 0.00259
50 5PZ 0.00000 0.00048 0.00000 0.00000 0.00259
51 5 H 1S 0.00034 0.00000 -0.00218 -0.00218 0.00000
52 2S 0.00022 0.00000 -0.00320 -0.00320 0.00000
53 3S 0.00000 0.00000 -0.00013 -0.00013 0.00000
54 4PX 0.00005 0.00000 0.00001 0.00003 0.00000
55 4PY 0.00002 0.00000 0.00003 0.00001 0.00000
56 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00008
57 5PX 0.00003 0.00000 0.00009 -0.00032 0.00000
58 5PY 0.00001 0.00000 -0.00032 0.00009 0.00000
59 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00001
51 52 53 54 55
51 5 H 1S 0.38347
52 2S 0.18996 0.21975
53 3S 0.00781 0.01494 0.00206
54 4PX 0.00000 0.00000 0.00000 0.00100
55 4PY 0.00000 0.00000 0.00000 0.00000 0.00100
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PX 0.00000 0.00000 0.00000 0.00048 0.00000
58 5PY 0.00000 0.00000 0.00000 0.00000 0.00048
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59
56 4PZ 0.00100
57 5PX 0.00000 0.00259
58 5PY 0.00000 0.00000 0.00259
59 5PZ 0.00048 0.00000 0.00000 0.00259
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99909 0.99954 0.99954 0.00000
2 2S 0.65053 0.32526 0.32526 0.00000
3 3S 0.23794 0.11897 0.11897 0.00000
4 4S 0.00073 0.00037 0.00037 0.00000
5 5PX 0.67923 0.33961 0.33961 0.00000
6 5PY 0.67923 0.33961 0.33961 0.00000
7 5PZ 0.67923 0.33961 0.33961 0.00000
8 6PX 0.18534 0.09267 0.09267 0.00000
9 6PY 0.18534 0.09267 0.09267 0.00000
10 6PZ 0.18534 0.09267 0.09267 0.00000
11 7PX -0.01045 -0.00523 -0.00523 0.00000
12 7PY -0.01045 -0.00523 -0.00523 0.00000
13 7PZ -0.01045 -0.00523 -0.00523 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.01369 0.00685 0.00685 0.00000
16 8D-1 0.01369 0.00685 0.00685 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.01369 0.00685 0.00685 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 -0.01399 -0.00699 -0.00699 0.00000
21 9D-1 -0.01399 -0.00699 -0.00699 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 -0.01399 -0.00699 -0.00699 0.00000
24 2 H 1S 0.75769 0.37885 0.37885 0.00000
25 2S 0.36396 0.18198 0.18198 0.00000
26 3S 0.00776 0.00388 0.00388 0.00000
27 4PX 0.01055 0.00527 0.00527 0.00000
28 4PY 0.01055 0.00527 0.00527 0.00000
29 4PZ 0.01055 0.00527 0.00527 0.00000
30 5PX -0.00783 -0.00392 -0.00392 0.00000
31 5PY -0.00783 -0.00392 -0.00392 0.00000
32 5PZ -0.00783 -0.00392 -0.00392 0.00000
33 3 H 1S 0.75769 0.37885 0.37885 0.00000
34 2S 0.36396 0.18198 0.18198 0.00000
35 3S 0.00776 0.00388 0.00388 0.00000
36 4PX 0.01055 0.00527 0.00527 0.00000
37 4PY 0.01055 0.00527 0.00527 0.00000
38 4PZ 0.01055 0.00527 0.00527 0.00000
39 5PX -0.00783 -0.00392 -0.00392 0.00000
40 5PY -0.00783 -0.00392 -0.00392 0.00000
41 5PZ -0.00783 -0.00392 -0.00392 0.00000
42 4 H 1S 0.75769 0.37885 0.37885 0.00000
43 2S 0.36396 0.18198 0.18198 0.00000
44 3S 0.00776 0.00388 0.00388 0.00000
45 4PX 0.01055 0.00527 0.00527 0.00000
46 4PY 0.01055 0.00527 0.00527 0.00000
47 4PZ 0.01055 0.00527 0.00527 0.00000
48 5PX -0.00783 -0.00392 -0.00392 0.00000
49 5PY -0.00783 -0.00392 -0.00392 0.00000
50 5PZ -0.00783 -0.00392 -0.00392 0.00000
51 5 H 1S 0.75769 0.37885 0.37885 0.00000
52 2S 0.36396 0.18198 0.18198 0.00000
53 3S 0.00776 0.00388 0.00388 0.00000
54 4PX 0.01055 0.00527 0.00527 0.00000
55 4PY 0.01055 0.00527 0.00527 0.00000
56 4PZ 0.01055 0.00527 0.00527 0.00000
57 5PX -0.00783 -0.00392 -0.00392 0.00000
58 5PY -0.00783 -0.00392 -0.00392 0.00000
59 5PZ -0.00783 -0.00392 -0.00392 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 3.895876 0.388469 0.388469 0.388469 0.388469
2 H 0.388469 1.044362 -0.098423 -0.098423 -0.098423
3 H 0.388469 -0.098423 1.044362 -0.098423 -0.098423
4 H 0.388469 -0.098423 -0.098423 1.044362 -0.098423
5 H 0.388469 -0.098423 -0.098423 -0.098423 1.044362
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.550248 0.000000
2 H -0.137562 0.000000
3 H -0.137562 0.000000
4 H -0.137562 0.000000
5 H -0.137562 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 35.8601
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.4429 YY= -8.4429 ZZ= -8.4429
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.7375
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.7901 YYYY= -16.7901 ZZZZ= -16.7901 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.0458 XXZZ= -5.0458 YYZZ= -5.0458
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.341257317792D+01 E-N=-1.197515770086D+02 KE= 4.010502534002D+01
Symmetry A KE= 3.448998313037D+01
Symmetry B1 KE= 1.871680736549D+00
Symmetry B2 KE= 1.871680736549D+00
Symmetry B3 KE= 1.871680736549D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.216703 16.027276
2 (A1)--O -0.942548 1.217716
3 (T2)--O -0.543221 0.935840
4 (T2)--O -0.543221 0.935840
5 (T2)--O -0.543221 0.935840
6 (A1)--V 0.036967 0.077930
7 (T2)--V 0.063721 0.081653
8 (T2)--V 0.063721 0.081653
9 (T2)--V 0.063721 0.081653
10 (T2)--V 0.146148 0.176507
11 (T2)--V 0.146148 0.176507
12 (T2)--V 0.146148 0.176507
13 (A1)--V 0.174260 0.329049
14 (T2)--V 0.300026 0.595004
15 (T2)--V 0.300026 0.595004
16 (T2)--V 0.300026 0.595004
17 (E)--V 0.306170 0.355456
18 (E)--V 0.306170 0.355456
19 (A1)--V 0.417723 0.745250
20 (T2)--V 0.440160 0.593249
21 (T2)--V 0.440160 0.593249
22 (T2)--V 0.440160 0.593249
23 (T1)--V 0.522419 0.553949
24 (T1)--V 0.522419 0.553949
25 (T1)--V 0.522419 0.553949
26 (A1)--V 0.567427 0.984081
27 (T2)--V 0.607216 0.786788
28 (T2)--V 0.607216 0.786788
29 (T2)--V 0.607216 0.786788
30 (T2)--V 0.667111 0.723125
31 (T2)--V 0.667111 0.723125
32 (T2)--V 0.667111 0.723125
33 (E)--V 0.733547 0.871535
34 (E)--V 0.733547 0.871535
35 (T2)--V 0.986228 2.051208
36 (T2)--V 0.986228 2.051208
37 (T2)--V 0.986228 2.051208
38 (A1)--V 1.122788 2.205882
39 (T2)--V 1.344833 2.046483
40 (T2)--V 1.344833 2.046483
41 (T2)--V 1.344833 2.046483
42 (E)--V 1.740400 2.187718
43 (E)--V 1.740400 2.187718
44 (T1)--V 1.889012 2.240302
45 (T1)--V 1.889012 2.240302
46 (T1)--V 1.889012 2.240302
47 (A1)--V 1.985684 2.635179
48 (T2)--V 2.207945 2.829269
49 (T2)--V 2.207945 2.829269
50 (T2)--V 2.207945 2.829269
51 (T2)--V 2.287936 2.884702
52 (T2)--V 2.287936 2.884702
53 (T2)--V 2.287936 2.884702
54 (E)--V 2.630947 3.046728
55 (E)--V 2.630947 3.046728
56 (A1)--V 2.822855 4.042566
57 (T2)--V 2.923091 4.404593
58 (T2)--V 2.923091 4.404593
59 (T2)--V 2.923091 4.404593
Total kinetic energy from orbitals= 4.010502534002D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 15:10:03 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H4\LOOS\05-Apr-20
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
t\\G2\\0,1\C\H,1,1.09185419\H,1,1.09185419,2,109.47122063\H,1,1.091854
19,2,109.47122063,3,109.47122063,1\H,1,1.09185419,2,109.47122063,3,109
.47122063,-1\\Version=ES64L-G09RevD.01\State=1-A1\HF=-40.1996168\MP2=-
40.3707478\MP3=-40.3910657\PUHF=-40.1996168\PMP2-0=-40.3707478\MP4SDQ=
-40.3936678\CCSD=-40.3939607\CCSD(T)=-40.3985135\RMSD=6.384e-09\PG=TD
[O(C1),4C3(H1)]\\@
IN NATURE THERE ARE NEITHER REWARDS OR
PUNISHMENTS -- THERE ARE CONSEQUENCES.
-- ROBERT GREEN INGERSOLL
Job cpu time: 0 days 0 hours 1 minutes 44.3 seconds.
File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 15:10:03 2019.
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