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srDFT_G2/G09/Large_core/Molecules/avdz/H2S.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=H2S.inp
Output=H2S.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-105229.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 105230.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) 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=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
S
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.34532
A 46.20926
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 32 1 1
AtmWgt= 31.9720718 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 16.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.000000
2 1 0 0.971148 0.000000 0.930996
3 1 0 -0.971148 0.000000 0.930996
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 S 0.000000
2 H 1.345318 0.000000
3 H 1.345318 1.942295 0.000000
Stoichiometry H2S
Framework group C2V[C2(S),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.103444
2 1 0 0.000000 0.971148 -0.827552
3 1 0 0.000000 -0.971148 -0.827552
---------------------------------------------------------------------
Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291
Leave Link 202 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 0.3
(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: 10 primitive shells out of 67 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068
0.1108000000D+06 0.2473264502D-03
0.1661000000D+05 0.1917849609D-02
0.3781000000D+04 0.9949164926D-02
0.1071000000D+04 0.4024606574D-01
0.3498000000D+03 0.1284272288D+00
0.1263000000D+03 0.3030281224D+00
0.4926000000D+02 0.4205361301D+00
0.2016000000D+02 0.2302228118D+00
0.5720000000D+01 0.2021310901D-01
Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068
0.3781000000D+04 -0.5704258203D-04
0.1071000000D+04 -0.1860388020D-03
0.3498000000D+03 -0.3427009259D-02
0.1263000000D+03 -0.1562304640D-01
0.4926000000D+02 -0.8130386109D-01
0.2016000000D+02 -0.5831059483D-01
0.5720000000D+01 0.5046764331D+00
0.2182000000D+01 0.5994579212D+00
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068
0.3781000000D+04 -0.7060308248D-05
0.1071000000D+04 0.2628275250D-04
0.1263000000D+03 0.1430252033D-02
0.4926000000D+02 0.4150870042D-02
0.2016000000D+02 0.1071433285D-01
0.5720000000D+01 -0.1137041117D+00
0.2182000000D+01 -0.4134807352D+00
0.4327000000D+00 0.1219112878D+01
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068
0.1570000000D+00 0.1000000000D+01
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.195480818068
0.5070000000D-01 0.1000000000D+01
Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.195480818068
0.3997000000D+03 0.4492098529D-02
0.9419000000D+02 0.3429423432D-01
0.2975000000D+02 0.1448173162D+00
0.1077000000D+02 0.3552755390D+00
0.4119000000D+01 0.4613191954D+00
0.1625000000D+01 0.2056299248D+00
Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.195480818068
0.9419000000D+02 0.3591120971D-03
0.2975000000D+02 -0.2649934096D-02
0.1077000000D+02 -0.2500977796D-02
0.4119000000D+01 -0.4704960514D-01
0.1625000000D+01 0.1371651777D+00
0.4726000000D+00 0.9235408885D+00
Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.195480818068
0.1407000000D+00 0.1000000000D+01
Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.195480818068
0.3990000000D-01 0.1000000000D+01
Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.195480818068
0.4790000000D+00 0.1000000000D+01
Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.195480818068
0.1520000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 1.835203005100 -1.563846544547
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 1.835203005100 -1.563846544547
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 1.835203005100 -1.563846544547
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 1.835203005100 -1.563846544547
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 1.835203005100 -1.563846544547
0.1410000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -1.835203005100 -1.563846544547
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -1.835203005100 -1.563846544547
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -1.835203005100 -1.563846544547
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -1.835203005100 -1.563846544547
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -1.835203005100 -1.563846544547
0.1410000000D+00 0.1000000000D+01
There are 22 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
There are 13 symmetry adapted cartesian basis functions of B2 symmetry.
There are 20 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 13 symmetry adapted basis functions of B2 symmetry.
45 basis functions, 103 primitive gaussians, 47 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 12.8595610991 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 45 RedAO= T EigKep= 1.09D-03 NBF= 20 4 8 13
NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13
Leave Link 302 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 3.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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= -398.348007930514
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2)
(B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1)
(B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1)
(A2) (B2) (B1) (A1) (A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 3.9
(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=1419662.
IVT= 26779 IEndB= 26779 NGot= 13421772800 MDV= 13421457157
LenX= 13421457157 LenY= 13421454507
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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -398.680813141523
DIIS: error= 3.23D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -398.680813141523 IErMin= 1 ErrMin= 3.23D-02
ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-02 BMatP= 3.83D-02
IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.445 Goal= None Shift= 0.000
GapD= 0.445 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.44D-03 MaxDP=5.99D-02 OVMax= 3.79D-02
Cycle 2 Pass 1 IDiag 1:
E= -398.697306555487 Delta-E= -0.016493413964 Rises=F Damp=F
DIIS: error= 2.74D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -398.697306555487 IErMin= 2 ErrMin= 2.74D-03
ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-04 BMatP= 3.83D-02
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02
Coeff-Com: -0.223D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.217D-01 0.102D+01
Gap= 0.426 Goal= None Shift= 0.000
RMSDP=8.94D-04 MaxDP=1.96D-02 DE=-1.65D-02 OVMax= 1.13D-02
Cycle 3 Pass 1 IDiag 1:
E= -398.697971840692 Delta-E= -0.000665285205 Rises=F Damp=F
DIIS: error= 1.46D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -398.697971840692 IErMin= 3 ErrMin= 1.46D-03
ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 5.64D-04
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
Coeff-Com: -0.788D-02 0.168D+00 0.840D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.777D-02 0.165D+00 0.842D+00
Gap= 0.419 Goal= None Shift= 0.000
RMSDP=1.81D-04 MaxDP=2.71D-03 DE=-6.65D-04 OVMax= 4.11D-03
Cycle 4 Pass 1 IDiag 1:
E= -398.698050067642 Delta-E= -0.000078226950 Rises=F Damp=F
DIIS: error= 5.05D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -398.698050067642 IErMin= 4 ErrMin= 5.05D-04
ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 4.97D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03
Coeff-Com: 0.203D-02-0.105D+00-0.244D+00 0.135D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.202D-02-0.104D+00-0.243D+00 0.135D+01
Gap= 0.419 Goal= None Shift= 0.000
RMSDP=8.34D-05 MaxDP=5.99D-04 DE=-7.82D-05 OVMax= 2.00D-03
Cycle 5 Pass 1 IDiag 1:
E= -398.698063611079 Delta-E= -0.000013543436 Rises=F Damp=F
DIIS: error= 9.57D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -398.698063611079 IErMin= 5 ErrMin= 9.57D-05
ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 3.97D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.232D-03 0.350D-02-0.343D-02-0.150D+00 0.115D+01
Coeff: 0.232D-03 0.350D-02-0.343D-02-0.150D+00 0.115D+01
Gap= 0.419 Goal= None Shift= 0.000
RMSDP=1.81D-05 MaxDP=1.90D-04 DE=-1.35D-05 OVMax= 4.24D-04
Cycle 6 Pass 1 IDiag 1:
E= -398.698064041579 Delta-E= -0.000000430501 Rises=F Damp=F
DIIS: error= 2.29D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -398.698064041579 IErMin= 6 ErrMin= 2.29D-05
ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 1.17D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.118D-03 0.587D-02 0.172D-01-0.705D-01-0.112D+00 0.116D+01
Coeff: -0.118D-03 0.587D-02 0.172D-01-0.705D-01-0.112D+00 0.116D+01
Gap= 0.419 Goal= None Shift= 0.000
RMSDP=3.94D-06 MaxDP=4.10D-05 DE=-4.31D-07 OVMax= 9.39D-05
Cycle 7 Pass 1 IDiag 1:
E= -398.698064062862 Delta-E= -0.000000021282 Rises=F Damp=F
DIIS: error= 2.31D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -398.698064062862 IErMin= 7 ErrMin= 2.31D-06
ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 6.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.116D-04-0.117D-02-0.298D-02 0.182D-01-0.246D-01-0.185D+00
Coeff-Com: 0.120D+01
Coeff: 0.116D-04-0.117D-02-0.298D-02 0.182D-01-0.246D-01-0.185D+00
Coeff: 0.120D+01
Gap= 0.419 Goal= None Shift= 0.000
RMSDP=6.44D-07 MaxDP=8.62D-06 DE=-2.13D-08 OVMax= 1.53D-05
Cycle 8 Pass 1 IDiag 1:
E= -398.698064063467 Delta-E= -0.000000000605 Rises=F Damp=F
DIIS: error= 5.33D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -398.698064063467 IErMin= 8 ErrMin= 5.33D-07
ErrMax= 5.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 1.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.233D-05 0.339D-03 0.720D-03-0.551D-02 0.123D-01 0.492D-01
Coeff-Com: -0.502D+00 0.145D+01
Coeff: -0.233D-05 0.339D-03 0.720D-03-0.551D-02 0.123D-01 0.492D-01
Coeff: -0.502D+00 0.145D+01
Gap= 0.419 Goal= None Shift= 0.000
RMSDP=1.51D-07 MaxDP=2.15D-06 DE=-6.05D-10 OVMax= 3.88D-06
Cycle 9 Pass 1 IDiag 1:
E= -398.698064063498 Delta-E= -0.000000000030 Rises=F Damp=F
DIIS: error= 7.21D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -398.698064063498 IErMin= 9 ErrMin= 7.21D-08
ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 8.09D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.200D-06-0.402D-04-0.740D-04 0.684D-03-0.204D-02-0.546D-02
Coeff-Com: 0.769D-01-0.332D+00 0.126D+01
Coeff: 0.200D-06-0.402D-04-0.740D-04 0.684D-03-0.204D-02-0.546D-02
Coeff: 0.769D-01-0.332D+00 0.126D+01
Gap= 0.419 Goal= None Shift= 0.000
RMSDP=2.67D-08 MaxDP=2.36D-07 DE=-3.05D-11 OVMax= 5.18D-07
Cycle 10 Pass 1 IDiag 1:
E= -398.698064063500 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 8.65D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -398.698064063500 IErMin=10 ErrMin= 8.65D-09
ErrMax= 8.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-15 BMatP= 1.33D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.322D-07 0.850D-05 0.155D-04-0.151D-03 0.484D-03 0.120D-02
Coeff-Com: -0.179D-01 0.825D-01-0.366D+00 0.130D+01
Coeff: -0.322D-07 0.850D-05 0.155D-04-0.151D-03 0.484D-03 0.120D-02
Coeff: -0.179D-01 0.825D-01-0.366D+00 0.130D+01
Gap= 0.419 Goal= None Shift= 0.000
RMSDP=2.56D-09 MaxDP=2.37D-08 DE=-2.16D-12 OVMax= 4.68D-08
SCF Done: E(ROHF) = -398.698064063 A.U. after 10 cycles
NFock= 10 Conv=0.26D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.986107514172D+02 PE=-9.749965739822D+02 EE= 1.648281974025D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 18:55:45 2019, MaxMem= 13421772800 cpu: 9.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.32D-04
Largest core mixing into a valence orbital is 1.47D-04
Largest valence mixing into a core orbital is 3.32D-04
Largest core mixing into a valence orbital is 1.47D-04
Range of M.O.s used for correlation: 6 45
NBasis= 45 NAE= 9 NBE= 9 NFC= 5 NFV= 0
NROrb= 40 NOA= 4 NOB= 4 NVA= 36 NVB= 36
**** Warning!!: The largest alpha MO coefficient is 0.13309734D+02
**** Warning!!: The largest beta MO coefficient is 0.13309734D+02
Singles contribution to E2= -0.1446554297D-15
Leave Link 801 at Thu Apr 4 18:55:45 2019, MaxMem= 13421772800 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 13421556158
LASXX= 30213 LTotXX= 30213 LenRXX= 63640
LTotAB= 33427 MaxLAS= 134400 LenRXY= 0
NonZer= 93853 LenScr= 720896 LnRSAI= 134400
LnScr1= 720896 LExtra= 0 Total= 1639832
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 13421556158
LASXX= 30213 LTotXX= 30213 LenRXX= 57322
LTotAB= 27109 MaxLAS= 134400 LenRXY= 0
NonZer= 87535 LenScr= 720896 LnRSAI= 134400
LnScr1= 720896 LExtra= 0 Total= 1633514
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7954069180D-02 E2= -0.1695051346D-01
alpha-beta T2 = 0.5248791932D-01 E2= -0.1212353698D+00
beta-beta T2 = 0.7954069180D-02 E2= -0.1695051346D-01
ANorm= 0.1033632458D+01
E2 = -0.1551363967D+00 EUMP2 = -0.39885320046018D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.39869806406D+03 E(PMP2)= -0.39885320046D+03
Leave Link 804 at Thu Apr 4 18:55:45 2019, MaxMem= 13421772800 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839.
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= 1035 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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.24638931D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.6206660D-02 conv= 1.00D-05.
RLE energy= -0.1513955690
E3= -0.20805672D-01 EROMP3= -0.39887400613D+03
E4(SDQ)= -0.17525051D-02 ROMP4(SDQ)= -0.39887575864D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.15130314 E(Corr)= -398.84936720
NORM(A)= 0.10318364D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.0118405D-01 conv= 1.00D-05.
RLE energy= -0.1576747970
DE(Corr)= -0.17177410 E(CORR)= -398.86983817 Delta=-2.05D-02
NORM(A)= 0.10345675D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5539069D-01 conv= 1.00D-05.
RLE energy= -0.1650012385
DE(Corr)= -0.17310272 E(CORR)= -398.87116679 Delta=-1.33D-03
NORM(A)= 0.10383144D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.9088510D-02 conv= 1.00D-05.
RLE energy= -0.1767222681
DE(Corr)= -0.17482965 E(CORR)= -398.87289372 Delta=-1.73D-03
NORM(A)= 0.10452093D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.6955295D-03 conv= 1.00D-05.
RLE energy= -0.1780486892
DE(Corr)= -0.17757016 E(CORR)= -398.87563422 Delta=-2.74D-03
NORM(A)= 0.10460902D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.9498626D-03 conv= 1.00D-05.
RLE energy= -0.1778133340
DE(Corr)= -0.17786883 E(CORR)= -398.87593290 Delta=-2.99D-04
NORM(A)= 0.10459478D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.2667771D-04 conv= 1.00D-05.
RLE energy= -0.1778196329
DE(Corr)= -0.17781757 E(CORR)= -398.87588163 Delta= 5.13D-05
NORM(A)= 0.10459545D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.1077999D-05 conv= 1.00D-05.
RLE energy= -0.1778193919
DE(Corr)= -0.17781948 E(CORR)= -398.87588354 Delta=-1.91D-06
NORM(A)= 0.10459542D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.0784315D-05 conv= 1.00D-05.
RLE energy= -0.1778190168
DE(Corr)= -0.17781906 E(CORR)= -398.87588312 Delta= 4.20D-07
NORM(A)= 0.10459540D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.8811703D-06 conv= 1.00D-05.
RLE energy= -0.1778190286
DE(Corr)= -0.17781903 E(CORR)= -398.87588309 Delta= 2.78D-08
NORM(A)= 0.10459540D+01
CI/CC converged in 10 iterations to DelEn= 2.78D-08 Conv= 1.00D-07 ErrA1= 6.88D-06 Conv= 1.00D-05
Largest amplitude= 3.35D-02
Time for triples= 1180.68 seconds.
T4(CCSD)= -0.49503916D-02
T5(CCSD)= 0.89994465D-04
CCSD(T)= -0.39888074349D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 1354.4
(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) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2)
(B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1)
(B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1)
(B2) (A2) (B1) (A1) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -91.97197 -8.97371 -6.65576 -6.65471 -6.65228
Alpha occ. eigenvalues -- -0.98257 -0.58798 -0.50095 -0.38480
Alpha virt. eigenvalues -- 0.03435 0.06177 0.11229 0.11956 0.12483
Alpha virt. eigenvalues -- 0.17687 0.20918 0.24088 0.27686 0.31395
Alpha virt. eigenvalues -- 0.31933 0.41588 0.46604 0.48038 0.53558
Alpha virt. eigenvalues -- 0.53644 0.54055 0.57609 0.60453 0.84012
Alpha virt. eigenvalues -- 0.87009 0.87208 0.89455 1.12543 1.14798
Alpha virt. eigenvalues -- 1.16703 1.17547 1.26031 1.39729 1.61486
Alpha virt. eigenvalues -- 1.84467 1.84911 1.89818 2.00171 2.35670
Alpha virt. eigenvalues -- 2.43796
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -91.97197 -8.97371 -6.65576 -6.65471 -6.65228
1 1 S 1S 1.00127 -0.27472 0.00000 -0.00193 0.00000
2 2S -0.00432 1.03778 0.00000 0.00683 0.00000
3 3S 0.00119 0.04258 0.00000 -0.00195 0.00000
4 4S -0.00248 -0.04874 0.00000 0.00365 0.00000
5 5S -0.00050 -0.00843 0.00000 0.00145 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99691
7 6PY 0.00000 0.00000 0.99605 0.00000 0.00000
8 6PZ -0.00006 -0.00611 0.00000 0.99634 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00924
10 7PY 0.00000 0.00000 0.01222 0.00000 0.00000
11 7PZ -0.00006 -0.00255 0.00000 0.01102 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00010
13 8PY 0.00000 0.00000 -0.00557 0.00000 0.00000
14 8PZ 0.00085 0.01628 0.00000 -0.00268 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00003
16 9PY 0.00000 0.00000 -0.00006 0.00000 0.00000
17 9PZ 0.00010 0.00183 0.00000 -0.00022 0.00000
18 10D 0 0.00001 0.00029 0.00000 -0.00057 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00039
20 10D-1 0.00000 0.00000 -0.00082 0.00000 0.00000
21 10D+2 -0.00003 -0.00084 0.00000 0.00003 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00007 -0.00154 0.00000 0.00082 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00025
25 11D-1 0.00000 0.00000 0.00194 0.00000 0.00000
26 11D+2 0.00018 0.00348 0.00000 -0.00023 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00002 0.00055 0.00044 -0.00057 0.00000
29 2S 0.00111 0.02065 0.00531 -0.00205 0.00000
30 3S 0.00006 0.00100 -0.00024 -0.00018 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
32 4PY 0.00003 0.00047 0.00002 0.00015 0.00000
33 4PZ -0.00004 -0.00061 0.00006 -0.00018 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
35 5PY -0.00032 -0.00574 -0.00121 0.00060 0.00000
36 5PZ 0.00032 0.00566 0.00131 -0.00014 0.00000
37 3 H 1S 0.00002 0.00055 -0.00044 -0.00057 0.00000
38 2S 0.00111 0.02065 -0.00531 -0.00205 0.00000
39 3S 0.00006 0.00100 0.00024 -0.00018 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
41 4PY -0.00003 -0.00047 0.00002 -0.00015 0.00000
42 4PZ -0.00004 -0.00061 -0.00006 -0.00018 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
44 5PY 0.00032 0.00574 -0.00121 -0.00060 0.00000
45 5PZ 0.00032 0.00566 -0.00131 -0.00014 0.00000
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
Eigenvalues -- -0.98257 -0.58798 -0.50095 -0.38480 0.03435
1 1 S 1S 0.07075 0.00000 0.02920 0.00000 0.01171
2 2S -0.26164 0.00000 -0.11108 0.00000 -0.05526
3 3S 0.44920 0.00000 0.19749 0.00000 0.06404
4 4S 0.41758 0.00000 0.33515 0.00000 0.54122
5 5S 0.01039 0.00000 0.05695 0.00000 2.29730
6 6PX 0.00000 0.00000 0.00000 -0.24655 0.00000
7 6PY 0.00000 -0.19204 0.00000 0.00000 0.00000
8 6PZ 0.04102 0.00000 -0.20940 0.00000 0.02790
9 7PX 0.00000 0.00000 0.00000 0.57556 0.00000
10 7PY 0.00000 0.41785 0.00000 0.00000 0.00000
11 7PZ -0.07263 0.00000 0.46866 0.00000 -0.05409
12 8PX 0.00000 0.00000 0.00000 0.50503 0.00000
13 8PY 0.00000 0.24115 0.00000 0.00000 0.00000
14 8PZ -0.02065 0.00000 0.33080 0.00000 -0.47162
15 9PX 0.00000 0.00000 0.00000 0.05372 0.00000
16 9PY 0.00000 -0.02417 0.00000 0.00000 0.00000
17 9PZ -0.00067 0.00000 0.01118 0.00000 -0.61484
18 10D 0 0.00711 0.00000 -0.02272 0.00000 -0.00273
19 10D+1 0.00000 0.00000 0.00000 -0.01580 0.00000
20 10D-1 0.00000 -0.08386 0.00000 0.00000 0.00000
21 10D+2 -0.01286 0.00000 0.02626 0.00000 0.00585
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00411 0.00000 -0.01334 0.00000 0.05700
24 11D+1 0.00000 0.00000 0.00000 -0.00581 0.00000
25 11D-1 0.00000 -0.01069 0.00000 0.00000 0.00000
26 11D+2 0.00399 0.00000 0.01088 0.00000 -0.08143
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.18367 0.31002 -0.21259 0.00000 -0.01178
29 2S 0.01469 0.12421 -0.09787 0.00000 -0.64945
30 3S 0.00158 0.03572 -0.00822 0.00000 -1.31106
31 4PX 0.00000 0.00000 0.00000 0.01861 0.00000
32 4PY -0.01956 -0.01095 0.01686 0.00000 -0.00507
33 4PZ 0.01727 0.02039 -0.00418 0.00000 0.00550
34 5PX 0.00000 0.00000 0.00000 0.01896 0.00000
35 5PY 0.00060 -0.00106 0.00489 0.00000 0.14500
36 5PZ -0.00415 0.00526 -0.00057 0.00000 -0.12501
37 3 H 1S 0.18367 -0.31002 -0.21259 0.00000 -0.01178
38 2S 0.01469 -0.12421 -0.09787 0.00000 -0.64945
39 3S 0.00158 -0.03572 -0.00822 0.00000 -1.31106
40 4PX 0.00000 0.00000 0.00000 0.01861 0.00000
41 4PY 0.01956 -0.01095 -0.01686 0.00000 0.00507
42 4PZ 0.01727 -0.02039 -0.00418 0.00000 0.00550
43 5PX 0.00000 0.00000 0.00000 0.01896 0.00000
44 5PY -0.00060 -0.00106 -0.00489 0.00000 -0.14500
45 5PZ -0.00415 -0.00526 -0.00057 0.00000 -0.12501
11 12 13 14 15
(B2)--V (A1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 0.06177 0.11229 0.11956 0.12483 0.17687
1 1 S 1S 0.00000 -0.00576 0.00000 0.00000 -0.03074
2 2S 0.00000 0.04655 0.00000 0.00000 0.05667
3 3S 0.00000 -0.00176 0.00000 0.00000 -0.31047
4 4S 0.00000 -0.40816 0.00000 0.00000 0.94973
5 5S 0.00000 -0.94996 0.00000 0.00000 5.89282
6 6PX 0.00000 0.00000 0.00000 0.07104 0.00000
7 6PY 0.04467 0.00000 -0.04193 0.00000 0.00000
8 6PZ 0.00000 0.04716 0.00000 0.00000 -0.05806
9 7PX 0.00000 0.00000 0.00000 -0.14241 0.00000
10 7PY -0.11396 0.00000 0.07534 0.00000 0.00000
11 7PZ 0.00000 -0.10130 0.00000 0.00000 0.18427
12 8PX 0.00000 0.00000 0.00000 -0.44928 0.00000
13 8PY -0.03844 0.00000 1.02664 0.00000 0.00000
14 8PZ 0.00000 -0.06891 0.00000 0.00000 -1.25680
15 9PX 0.00000 0.00000 0.00000 1.26259 0.00000
16 9PY -1.05669 0.00000 2.29283 0.00000 0.00000
17 9PZ 0.00000 1.55680 0.00000 0.00000 -1.19733
18 10D 0 0.00000 0.02855 0.00000 0.00000 -0.01305
19 10D+1 0.00000 0.00000 0.00000 0.01805 0.00000
20 10D-1 -0.00656 0.00000 0.11415 0.00000 0.00000
21 10D+2 0.00000 -0.01987 0.00000 0.00000 0.00852
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.12841 0.00000 0.00000 0.18974
24 11D+1 0.00000 0.00000 0.00000 -0.07095 0.00000
25 11D-1 -0.00576 0.00000 -0.35589 0.00000 0.00000
26 11D+2 0.00000 0.02727 0.00000 0.00000 -0.33522
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00208 0.03353 -0.14406 0.00000 0.05423
29 2S -0.07579 0.61276 -1.80988 0.00000 -1.97836
30 3S 3.17277 0.29843 -2.05033 0.00000 -1.67129
31 4PX 0.00000 0.00000 0.00000 0.00604 0.00000
32 4PY 0.00779 -0.00719 0.00696 0.00000 0.01725
33 4PZ -0.01084 0.01041 0.00323 0.00000 -0.00439
34 5PX 0.00000 0.00000 0.00000 -0.10163 0.00000
35 5PY -0.01353 -0.08192 0.25315 0.00000 0.62772
36 5PZ 0.01251 -0.04325 -0.28916 0.00000 -0.54209
37 3 H 1S 0.00208 0.03353 0.14406 0.00000 0.05423
38 2S 0.07579 0.61276 1.80988 0.00000 -1.97836
39 3S -3.17277 0.29843 2.05033 0.00000 -1.67129
40 4PX 0.00000 0.00000 0.00000 0.00604 0.00000
41 4PY 0.00779 0.00719 0.00696 0.00000 -0.01725
42 4PZ 0.01084 0.01041 -0.00323 0.00000 -0.00439
43 5PX 0.00000 0.00000 0.00000 -0.10163 0.00000
44 5PY -0.01353 0.08192 0.25315 0.00000 -0.62772
45 5PZ -0.01251 -0.04325 0.28916 0.00000 -0.54209
16 17 18 19 20
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 0.20918 0.24088 0.27686 0.31395 0.31933
1 1 S 1S 0.00000 0.00569 0.00122 0.00000 0.00000
2 2S 0.00000 -0.05388 -0.01652 0.00000 0.00000
3 3S 0.00000 -0.00881 -0.00982 0.00000 0.00000
4 4S 0.00000 0.61133 0.06388 0.00000 0.00000
5 5S 0.00000 3.25539 1.21238 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.03462
7 6PY -0.14790 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.08643 0.05059 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.06266
10 7PY 0.34742 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.17196 -0.08493 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.68932
13 8PY -0.08242 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -1.11687 -0.91232 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.24998
16 9PY -2.12341 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.64255 -0.50831 0.00000 0.00000
18 10D 0 0.00000 0.00666 -0.13025 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.12112
20 10D-1 0.05863 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.10784 -0.03943 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.12334 0.00000
23 11D 0 0.00000 -0.02732 0.06465 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.24219
25 11D-1 0.48414 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.04679 0.06974 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.26267 0.00000
28 2 H 1S -0.14615 -0.14458 -0.03173 0.00000 0.00000
29 2S 0.75372 -1.85752 -0.70583 0.00000 0.00000
30 3S 2.85633 -0.50639 -0.16814 0.00000 0.00000
31 4PX 0.00000 0.00000 0.00000 -0.00647 -0.00787
32 4PY 0.00324 0.00811 0.00562 0.00000 0.00000
33 4PZ 0.00435 -0.00986 -0.00339 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 0.65809 0.71207
35 5PY -0.41613 -0.07549 0.44394 0.00000 0.00000
36 5PZ 0.51331 -0.21873 0.56620 0.00000 0.00000
37 3 H 1S 0.14615 -0.14458 -0.03173 0.00000 0.00000
38 2S -0.75372 -1.85752 -0.70583 0.00000 0.00000
39 3S -2.85633 -0.50639 -0.16814 0.00000 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00647 -0.00787
41 4PY 0.00324 -0.00811 -0.00562 0.00000 0.00000
42 4PZ -0.00435 -0.00986 -0.00339 0.00000 0.00000
43 5PX 0.00000 0.00000 0.00000 -0.65809 0.71207
44 5PY -0.41613 0.07549 -0.44394 0.00000 0.00000
45 5PZ -0.51331 -0.21873 0.56620 0.00000 0.00000
21 22 23 24 25
(B2)--V (A1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 0.41588 0.46604 0.48038 0.53558 0.53644
1 1 S 1S 0.00000 -0.00352 0.00000 0.00552 0.00000
2 2S 0.00000 -0.00654 0.00000 -0.20350 0.00000
3 3S 0.00000 -0.05748 0.00000 -0.24026 0.00000
4 4S 0.00000 -0.36646 0.00000 4.84914 0.00000
5 5S 0.00000 3.08823 0.00000 3.70149 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.07320
7 6PY 0.03267 0.00000 -0.03639 0.00000 0.00000
8 6PZ 0.00000 0.05038 0.00000 0.05488 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.20041
10 7PY -0.02542 0.00000 0.03638 0.00000 0.00000
11 7PZ 0.00000 -0.13503 0.00000 -0.11246 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.04860
13 8PY -2.69951 0.00000 2.84461 0.00000 0.00000
14 8PZ 0.00000 -0.48772 0.00000 -3.19416 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.57407
16 9PY -1.27701 0.00000 0.50361 0.00000 0.00000
17 9PZ 0.00000 -1.17642 0.00000 -0.95171 0.00000
18 10D 0 0.00000 0.05392 0.00000 0.06273 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.05813
20 10D-1 0.11102 0.00000 0.06571 0.00000 0.00000
21 10D+2 0.00000 -0.09055 0.00000 0.00576 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.58691 0.00000 1.52347 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.47668
25 11D-1 1.57154 0.00000 -0.12673 0.00000 0.00000
26 11D+2 0.00000 -0.92905 0.00000 0.27802 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.18343 0.10566 -0.05834 0.02383 0.00000
29 2S 4.13661 -1.71923 -2.47509 -3.82655 0.00000
30 3S 0.23304 -0.44842 -0.54598 -0.68376 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000 -0.02853
32 4PY -0.01496 0.01027 0.00716 -0.00371 0.00000
33 4PZ 0.01274 -0.00955 0.02081 -0.00743 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 1.32967
35 5PY -0.12312 -0.25691 0.25807 1.86656 0.00000
36 5PZ 0.92181 0.33765 -1.89445 -0.43389 0.00000
37 3 H 1S 0.18343 0.10566 0.05834 0.02383 0.00000
38 2S -4.13661 -1.71923 2.47509 -3.82655 0.00000
39 3S -0.23304 -0.44842 0.54598 -0.68376 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00000 -0.02853
41 4PY -0.01496 -0.01027 0.00716 0.00371 0.00000
42 4PZ -0.01274 -0.00955 -0.02081 -0.00743 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 1.32967
44 5PY -0.12312 0.25691 0.25807 -1.86656 0.00000
45 5PZ -0.92181 0.33765 1.89445 -0.43389 0.00000
26 27 28 29 30
(A2)--V (A1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 0.54055 0.57609 0.60453 0.84012 0.87009
1 1 S 1S 0.00000 0.02228 0.00000 -0.03161 0.00000
2 2S 0.00000 -0.28305 0.00000 -0.09906 0.00000
3 3S 0.00000 -0.13510 0.00000 -0.57790 0.00000
4 4S 0.00000 6.91389 0.00000 2.82905 0.00000
5 5S 0.00000 5.12973 0.00000 1.52289 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.30569
7 6PY 0.00000 0.00000 0.07660 0.00000 0.00000
8 6PZ 0.00000 0.02098 0.00000 -0.13561 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.32972
10 7PY 0.00000 0.00000 -0.11627 0.00000 0.00000
11 7PZ 0.00000 -0.01474 0.00000 0.46613 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 2.11888
13 8PY 0.00000 0.00000 -8.79780 0.00000 0.00000
14 8PZ 0.00000 -3.36571 0.00000 -1.26471 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.37011
16 9PY 0.00000 0.00000 -1.06471 0.00000 0.00000
17 9PZ 0.00000 -0.55278 0.00000 -0.31658 0.00000
18 10D 0 0.00000 -0.04612 0.00000 0.06277 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.09187
20 10D-1 0.00000 0.00000 -0.06092 0.00000 0.00000
21 10D+2 0.00000 -0.02867 0.00000 -0.42278 0.00000
22 10D-2 0.05149 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.63106 0.00000 -0.24574 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.45622
25 11D-1 0.00000 0.00000 2.90994 0.00000 0.00000
26 11D+2 0.00000 -1.33198 0.00000 0.28780 0.00000
27 11D-2 1.49108 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.09667 -0.02103 0.81918 0.00000
29 2S 0.00000 -5.36284 12.78998 -2.48876 0.00000
30 3S 0.00000 -0.93202 0.89962 -0.10578 0.00000
31 4PX 0.02248 0.00000 0.00000 0.00000 -0.02932
32 4PY 0.00000 0.00511 0.02931 0.13227 0.00000
33 4PZ 0.00000 0.02359 0.00717 -0.02976 0.00000
34 5PX -1.28224 0.00000 0.00000 0.00000 -0.56523
35 5PY 0.00000 1.22329 -4.69338 0.35520 0.00000
36 5PZ 0.00000 -2.28469 3.29247 -0.59877 0.00000
37 3 H 1S 0.00000 -0.09667 0.02103 0.81918 0.00000
38 2S 0.00000 -5.36284 -12.78998 -2.48876 0.00000
39 3S 0.00000 -0.93202 -0.89962 -0.10578 0.00000
40 4PX -0.02248 0.00000 0.00000 0.00000 -0.02932
41 4PY 0.00000 -0.00511 0.02931 -0.13227 0.00000
42 4PZ 0.00000 0.02359 -0.00717 -0.02976 0.00000
43 5PX 1.28224 0.00000 0.00000 0.00000 -0.56523
44 5PY 0.00000 -1.22329 -4.69338 -0.35520 0.00000
45 5PZ 0.00000 -2.28469 -3.29247 -0.59877 0.00000
31 32 33 34 35
(B2)--V (A1)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 0.87208 0.89455 1.12543 1.14798 1.16703
1 1 S 1S 0.00000 -0.03551 0.00000 0.00000 -0.02396
2 2S 0.00000 -0.02950 0.00000 0.00000 -0.11391
3 3S 0.00000 -0.54213 0.00000 0.00000 -0.50774
4 4S 0.00000 0.47847 0.00000 0.00000 2.04046
5 5S 0.00000 -2.11118 0.00000 0.00000 -0.09074
6 6PX 0.00000 0.00000 0.00000 0.01721 0.00000
7 6PY -0.22773 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.26385 0.00000 0.00000 0.03171
9 7PX 0.00000 0.00000 0.00000 -0.12170 0.00000
10 7PY 0.88327 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -1.20210 0.00000 0.00000 -0.20871
12 8PX 0.00000 0.00000 0.00000 0.58853 0.00000
13 8PY -2.43347 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 2.49677 0.00000 0.00000 0.26377
15 9PX 0.00000 0.00000 0.00000 0.05528 0.00000
16 9PY 0.82000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.11896 0.00000 0.00000 0.11864
18 10D 0 0.00000 -0.21018 0.00000 0.00000 1.07080
19 10D+1 0.00000 0.00000 0.00000 1.18041 0.00000
20 10D-1 0.44327 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.02082 0.00000 0.00000 0.43304
22 10D-2 0.00000 0.00000 1.15993 0.00000 0.00000
23 11D 0 0.00000 -0.57725 0.00000 0.00000 -1.51630
24 11D+1 0.00000 0.00000 0.00000 -1.16253 0.00000
25 11D-1 -0.44625 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.23463 0.00000 0.00000 -0.67583
27 11D-2 0.00000 0.00000 -1.04432 0.00000 0.00000
28 2 H 1S -0.62821 0.26012 0.00000 0.00000 0.16507
29 2S 2.76371 1.04038 0.00000 0.00000 -0.79067
30 3S -1.09643 0.30690 0.00000 0.00000 0.03976
31 4PX 0.00000 0.00000 0.17562 -0.15898 0.00000
32 4PY -0.05933 -0.03248 0.00000 0.00000 -0.10920
33 4PZ 0.12038 0.05981 0.00000 0.00000 -0.15291
34 5PX 0.00000 0.00000 0.20506 -0.35330 0.00000
35 5PY -0.92364 -0.24395 0.00000 0.00000 -0.05832
36 5PZ 0.59352 -0.39802 0.00000 0.00000 -0.79388
37 3 H 1S 0.62821 0.26012 0.00000 0.00000 0.16507
38 2S -2.76371 1.04038 0.00000 0.00000 -0.79067
39 3S 1.09643 0.30690 0.00000 0.00000 0.03976
40 4PX 0.00000 0.00000 -0.17562 -0.15898 0.00000
41 4PY -0.05933 0.03248 0.00000 0.00000 0.10920
42 4PZ -0.12038 0.05981 0.00000 0.00000 -0.15291
43 5PX 0.00000 0.00000 -0.20506 -0.35330 0.00000
44 5PY -0.92364 0.24395 0.00000 0.00000 0.05832
45 5PZ -0.59352 -0.39802 0.00000 0.00000 -0.79388
36 37 38 39 40
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 1.17547 1.26031 1.39729 1.61486 1.84467
1 1 S 1S 0.00000 -0.02977 0.00000 -0.14230 0.00000
2 2S 0.00000 -0.19376 0.00000 -0.96511 0.00000
3 3S 0.00000 -0.70684 0.00000 -3.47616 0.00000
4 4S 0.00000 3.29557 0.00000 13.30973 0.00000
5 5S 0.00000 2.87787 0.00000 3.50042 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.18917 0.00000 0.08833 0.00000 -0.02465
8 6PZ 0.00000 -0.05912 0.00000 -0.04423 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 1.09535 0.00000 -0.62006 0.00000 0.28092
11 7PZ 0.00000 0.28198 0.00000 0.37543 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -8.65868 0.00000 5.84682 0.00000 -3.70124
14 8PZ 0.00000 -1.97865 0.00000 -5.86772 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -0.68861 0.00000 0.07607 0.00000 0.03055
17 9PZ 0.00000 -0.74281 0.00000 -0.59838 0.00000
18 10D 0 0.00000 -0.51091 0.00000 -0.15843 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.72260 0.00000 -0.89469 0.00000 -0.04340
21 10D+2 0.00000 1.03103 0.00000 -0.35800 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.52986 0.00000 0.84191 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 3.63305 0.00000 -1.59496 0.00000 1.41634
26 11D+2 0.00000 -1.09328 0.00000 -0.88134 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.41551 0.37607 -0.99454 -0.70229 0.29379
29 2S 9.47525 -3.09148 -5.47717 -6.63808 4.46544
30 3S 0.06692 -0.40591 -0.05652 -0.46472 -0.07762
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.14956 0.09599 0.03975 -0.03042 0.62466
33 4PZ 0.09051 -0.08420 0.12336 -0.23686 0.53405
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -2.07720 0.44960 1.48761 2.09356 -1.70910
36 5PZ 2.35766 -0.44130 -1.87584 -1.62414 0.77220
37 3 H 1S -0.41551 0.37607 0.99454 -0.70229 -0.29379
38 2S -9.47525 -3.09148 5.47717 -6.63808 -4.46544
39 3S -0.06692 -0.40591 0.05652 -0.46472 0.07762
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.14956 -0.09599 0.03975 0.03042 0.62466
42 4PZ -0.09051 -0.08420 -0.12336 -0.23686 -0.53405
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -2.07720 -0.44960 1.48761 -2.09356 -1.70910
45 5PZ -2.35766 -0.44130 1.87584 -1.62414 -0.77220
41 42 43 44 45
(A2)--V (B1)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.84911 1.89818 2.00171 2.35670 2.43796
1 1 S 1S 0.00000 0.00000 -0.05790 0.02227 0.00000
2 2S 0.00000 0.00000 -0.34226 -0.20271 0.00000
3 3S 0.00000 0.00000 -1.35261 0.06101 0.00000
4 4S 0.00000 0.00000 4.91101 1.88278 0.00000
5 5S 0.00000 0.00000 1.65608 0.36587 0.00000
6 6PX 0.00000 0.05206 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.21338
8 6PZ 0.00000 0.00000 -0.02696 0.16977 0.00000
9 7PX 0.00000 -0.18123 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 1.07705
11 7PZ 0.00000 0.00000 0.26319 -0.78959 0.00000
12 8PX 0.00000 0.29366 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.39651
14 8PZ 0.00000 0.00000 -2.27074 -0.85264 0.00000
15 9PX 0.00000 0.22213 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.39522
17 9PZ 0.00000 0.00000 -0.12576 -0.10839 0.00000
18 10D 0 0.00000 0.00000 0.44841 0.37031 0.00000
19 10D+1 0.00000 0.49911 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.20429
21 10D+2 0.00000 0.00000 0.34856 -0.47658 0.00000
22 10D-2 -0.55240 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.12317 0.10993 0.00000
24 11D+1 0.00000 -0.33175 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.75455
26 11D+2 0.00000 0.00000 -0.57279 -0.06655 0.00000
27 11D-2 0.42279 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 -0.23963 -0.53706 -0.51686
29 2S 0.00000 0.00000 -2.60231 -1.00362 1.78835
30 3S 0.00000 0.00000 -0.24514 0.03514 0.47601
31 4PX 0.81017 0.82472 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00000 0.41299 0.91823 0.72690
33 4PZ 0.00000 0.00000 0.70963 -0.52037 -0.83855
34 5PX -0.59350 -0.53698 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00000 0.53727 0.02276 -0.62548
36 5PZ 0.00000 0.00000 -0.95889 -0.07056 0.66464
37 3 H 1S 0.00000 0.00000 -0.23963 -0.53706 0.51686
38 2S 0.00000 0.00000 -2.60231 -1.00362 -1.78835
39 3S 0.00000 0.00000 -0.24514 0.03514 -0.47601
40 4PX -0.81017 0.82472 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00000 -0.41299 -0.91823 0.72690
42 4PZ 0.00000 0.00000 0.70963 -0.52037 0.83855
43 5PX 0.59350 -0.53698 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00000 -0.53727 -0.02276 -0.62548
45 5PZ 0.00000 0.00000 -0.95889 -0.07056 -0.66464
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08388
2 2S -0.31119 1.15785
3 3S 0.02704 -0.09530 0.24261
4 4S 0.05023 -0.19704 0.25168 0.28910
5 5S 0.00421 -0.01778 0.01555 0.02384 0.00342
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00351 0.01300 -0.02514 -0.04912 -0.01000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00916 -0.03562 0.05980 0.12691 0.02597
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00458 -0.01447 0.05675 0.10144 0.01848
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00012 0.00083 0.00199 0.00338 0.00061
18 10D 0 -0.00023 0.00096 -0.00128 -0.00466 -0.00122
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00005 -0.00042 -0.00063 0.00347 0.00137
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00033 0.00097 -0.00455 -0.00611 -0.00079
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.00018 0.00136 0.00409 0.00514 0.00063
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020
29 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560
30 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00099 0.00373 -0.00544 -0.00254 0.00075
33 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00144 -0.00665 0.00099 0.00217 0.00033
36 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012
37 3 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020
38 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560
39 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00099 -0.00373 0.00544 0.00254 -0.00075
42 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00144 0.00665 -0.00099 -0.00217 -0.00033
45 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012
6 7 8 9 10
6 6PX 1.05461
7 6PY 0.00000 1.02898
8 6PZ 0.00000 0.00000 1.03826
9 7PX -0.13269 0.00000 0.00000 0.33135
10 7PY 0.00000 -0.06807 0.00000 0.00000 0.17475
11 7PZ 0.00000 0.00000 -0.09012 0.00000 0.00000
12 8PX -0.12461 0.00000 0.00000 0.29067 0.00000
13 8PY 0.00000 -0.05186 0.00000 0.00000 0.10070
14 8PZ 0.00000 0.00000 -0.07289 0.00000 0.00000
15 9PX -0.01327 0.00000 0.00000 0.03092 0.00000
16 9PY 0.00000 0.00459 0.00000 0.00000 -0.01010
17 9PZ 0.00000 0.00000 -0.00260 0.00000 0.00000
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19 10D+1 0.00351 0.00000 0.00000 -0.00909 0.00000
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21 10D+2 0.00000 0.00000 -0.00599 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00169 0.00000 0.00000 -0.00334 0.00000
25 11D-1 0.00000 0.00399 0.00000 0.00000 -0.00444
26 11D+2 0.00000 0.00000 -0.00237 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.05909 0.05148 0.00000 0.12955
29 2S 0.00000 -0.01856 0.01892 0.00000 0.05196
30 3S 0.00000 -0.00710 0.00160 0.00000 0.01492
31 4PX -0.00455 0.00000 0.00000 0.01071 0.00000
32 4PY 0.00000 0.00212 -0.00418 0.00000 -0.00458
33 4PZ 0.00000 -0.00386 0.00140 0.00000 0.00852
34 5PX -0.00465 0.00000 0.00000 0.01091 0.00000
35 5PY 0.00000 -0.00100 -0.00037 0.00000 -0.00046
36 5PZ 0.00000 0.00029 -0.00023 0.00000 0.00222
37 3 H 1S 0.00000 0.05909 0.05148 0.00000 -0.12955
38 2S 0.00000 0.01856 0.01892 0.00000 -0.05196
39 3S 0.00000 0.00710 0.00160 0.00000 -0.01492
40 4PX -0.00455 0.00000 0.00000 0.01071 0.00000
41 4PY 0.00000 0.00212 0.00418 0.00000 -0.00458
42 4PZ 0.00000 0.00386 0.00140 0.00000 -0.00852
43 5PX -0.00465 0.00000 0.00000 0.01091 0.00000
44 5PY 0.00000 -0.00100 0.00037 0.00000 -0.00046
45 5PZ 0.00000 -0.00029 -0.00023 0.00000 -0.00222
11 12 13 14 15
11 7PZ 0.22504
12 8PX 0.00000 0.25505
13 8PY 0.00000 0.00000 0.05819
14 8PZ 0.15646 0.00000 0.00000 0.11013
15 9PX 0.00000 0.02713 0.00000 0.00000 0.00289
16 9PY 0.00000 0.00000 -0.00583 0.00000 0.00000
17 9PZ 0.00528 0.00000 0.00000 0.00374 0.00000
18 10D 0 -0.01117 0.00000 0.00000 -0.00766 0.00000
19 10D+1 0.00000 -0.00798 0.00000 0.00000 -0.00085
20 10D-1 0.00000 0.00000 -0.02022 0.00000 0.00000
21 10D+2 0.01324 0.00000 0.00000 0.00894 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00594 0.00000 0.00000 -0.00436 0.00000
24 11D+1 0.00000 -0.00293 0.00000 0.00000 -0.00031
25 11D-1 0.00000 0.00000 -0.00259 0.00000 0.00000
26 11D+2 0.00480 0.00000 0.00000 0.00357 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.11298 0.00000 0.07476 -0.07411 0.00000
29 2S -0.04701 0.00000 0.02992 -0.03233 0.00000
30 3S -0.00397 0.00000 0.00862 -0.00274 0.00000
31 4PX 0.00000 0.00940 0.00000 0.00000 0.00100
32 4PY 0.00932 0.00000 -0.00264 0.00599 0.00000
33 4PZ -0.00321 0.00000 0.00492 -0.00175 0.00000
34 5PX 0.00000 0.00957 0.00000 0.00000 0.00102
35 5PY 0.00227 0.00000 -0.00025 0.00151 0.00000
36 5PZ 0.00002 0.00000 0.00126 -0.00001 0.00000
37 3 H 1S -0.11298 0.00000 -0.07476 -0.07411 0.00000
38 2S -0.04701 0.00000 -0.02992 -0.03233 0.00000
39 3S -0.00397 0.00000 -0.00862 -0.00274 0.00000
40 4PX 0.00000 0.00940 0.00000 0.00000 0.00100
41 4PY -0.00932 0.00000 -0.00264 -0.00599 0.00000
42 4PZ -0.00321 0.00000 -0.00492 -0.00175 0.00000
43 5PX 0.00000 0.00957 0.00000 0.00000 0.00102
44 5PY -0.00227 0.00000 -0.00025 -0.00151 0.00000
45 5PZ 0.00002 0.00000 -0.00126 -0.00001 0.00000
16 17 18 19 20
16 9PY 0.00058
17 9PZ 0.00000 0.00013
18 10D 0 0.00000 -0.00026 0.00057
19 10D+1 0.00000 0.00000 0.00000 0.00025
20 10D-1 0.00203 0.00000 0.00000 0.00000 0.00703
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24 11D+1 0.00000 0.00000 0.00000 0.00009 0.00000
25 11D-1 0.00026 0.00000 0.00000 0.00000 0.00089
26 11D+2 0.00000 0.00013 -0.00022 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00749 -0.00250 0.00614 0.00000 -0.02600
29 2S -0.00300 -0.00107 0.00233 0.00000 -0.01042
30 3S -0.00086 -0.00009 0.00020 0.00000 -0.00300
31 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000
32 4PY 0.00026 0.00020 -0.00052 0.00000 0.00092
33 4PZ -0.00049 -0.00006 0.00022 0.00000 -0.00171
34 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000
35 5PY 0.00003 0.00004 -0.00011 0.00000 0.00009
36 5PZ -0.00013 0.00001 -0.00001 0.00000 -0.00044
37 3 H 1S 0.00749 -0.00250 0.00614 0.00000 0.02600
38 2S 0.00300 -0.00107 0.00233 0.00000 0.01042
39 3S 0.00086 -0.00009 0.00020 0.00000 0.00300
40 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000
41 4PY 0.00026 -0.00020 0.00052 0.00000 0.00092
42 4PZ 0.00049 -0.00006 0.00022 0.00000 0.00171
43 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000
44 5PY 0.00003 -0.00004 0.00011 0.00000 0.00009
45 5PZ 0.00013 0.00001 -0.00001 0.00000 0.00044
21 22 23 24 25
21 10D+2 0.00086
22 10D-2 0.00000 0.00000
23 11D 0 -0.00030 0.00000 0.00020
24 11D+1 0.00000 0.00000 0.00000 0.00003
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012
26 11D+2 0.00023 0.00000 -0.00017 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00794 0.00000 0.00208 0.00000 -0.00331
29 2S -0.00278 0.00000 0.00121 0.00000 -0.00132
30 3S -0.00024 0.00000 0.00010 0.00000 -0.00038
31 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000
32 4PY 0.00069 0.00000 -0.00015 0.00000 0.00012
33 4PZ -0.00033 0.00000 -0.00001 0.00000 -0.00022
34 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000
35 5PY 0.00013 0.00000 -0.00006 0.00000 0.00001
36 5PZ 0.00003 0.00000 0.00002 0.00000 -0.00005
37 3 H 1S -0.00794 0.00000 0.00208 0.00000 0.00331
38 2S -0.00278 0.00000 0.00121 0.00000 0.00132
39 3S -0.00024 0.00000 0.00010 0.00000 0.00038
40 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000
41 4PY -0.00069 0.00000 0.00015 0.00000 0.00012
42 4PZ -0.00033 0.00000 -0.00001 0.00000 0.00022
43 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000
44 5PY -0.00013 0.00000 0.00006 0.00000 0.00001
45 5PZ 0.00003 0.00000 0.00002 0.00000 0.00005
26 27 28 29 30
26 11D+2 0.00015
27 11D-2 0.00000 0.00000
28 2 H 1S -0.00158 0.00000 0.17505
29 2S -0.00093 0.00000 0.06202 0.02568
30 3S -0.00008 0.00000 0.01311 0.00528 0.00135
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00011 0.00000 -0.01057 -0.00329 -0.00056
33 4PZ 0.00002 0.00000 0.01038 0.00318 0.00079
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00004 0.00000 -0.00126 -0.00073 -0.00008
36 5PZ 0.00000 0.00000 0.00099 0.00077 0.00019
37 3 H 1S -0.00158 0.00000 -0.01718 -0.01499 -0.00904
38 2S -0.00093 0.00000 -0.01499 -0.00523 -0.00359
39 3S -0.00008 0.00000 -0.00904 -0.00359 -0.00120
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00011 0.00000 0.00378 0.00057 -0.00022
42 4PZ 0.00002 0.00000 -0.00226 -0.00188 -0.00067
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00004 0.00000 0.00060 0.00045 0.00001
45 5PZ 0.00000 0.00000 -0.00227 -0.00055 -0.00018
31 32 33 34 35
31 4PX 0.00035
32 4PY 0.00000 0.00079
33 4PZ 0.00000 -0.00063 0.00073
34 5PX 0.00035 0.00000 0.00000 0.00036
35 5PY 0.00000 0.00008 -0.00003 0.00000 0.00006
36 5PZ 0.00000 0.00002 0.00003 0.00000 -0.00005
37 3 H 1S 0.00000 -0.00378 -0.00226 0.00000 -0.00060
38 2S 0.00000 -0.00057 -0.00188 0.00000 -0.00045
39 3S 0.00000 0.00022 -0.00067 0.00000 -0.00001
40 4PX 0.00035 0.00000 0.00000 0.00035 0.00000
41 4PY 0.00000 -0.00055 0.00019 0.00000 -0.00006
42 4PZ 0.00000 -0.00019 -0.00010 0.00000 0.00001
43 5PX 0.00035 0.00000 0.00000 0.00036 0.00000
44 5PY 0.00000 -0.00006 -0.00001 0.00000 -0.00006
45 5PZ 0.00000 0.00013 -0.00018 0.00000 -0.00003
36 37 38 39 40
36 5PZ 0.00008
37 3 H 1S -0.00227 0.17505
38 2S -0.00055 0.06202 0.02568
39 3S -0.00018 0.01311 0.00528 0.00135
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00035
41 4PY -0.00013 0.01057 0.00329 0.00056 0.00000
42 4PZ -0.00018 0.01038 0.00318 0.00079 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00035
44 5PY 0.00003 0.00126 0.00073 0.00008 0.00000
45 5PZ 0.00002 0.00099 0.00077 0.00019 0.00000
41 42 43 44 45
41 4PY 0.00079
42 4PZ 0.00063 0.00073
43 5PX 0.00000 0.00000 0.00036
44 5PY 0.00008 0.00003 0.00000 0.00006
45 5PZ -0.00002 0.00003 0.00000 0.00005 0.00008
Beta Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08388
2 2S -0.31119 1.15785
3 3S 0.02704 -0.09530 0.24261
4 4S 0.05023 -0.19704 0.25168 0.28910
5 5S 0.00421 -0.01778 0.01555 0.02384 0.00342
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00351 0.01300 -0.02514 -0.04912 -0.01000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00916 -0.03562 0.05980 0.12691 0.02597
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00458 -0.01447 0.05675 0.10144 0.01848
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00012 0.00083 0.00199 0.00338 0.00061
18 10D 0 -0.00023 0.00096 -0.00128 -0.00466 -0.00122
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00005 -0.00042 -0.00063 0.00347 0.00137
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00033 0.00097 -0.00455 -0.00611 -0.00079
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.00018 0.00136 0.00409 0.00514 0.00063
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020
29 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560
30 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00099 0.00373 -0.00544 -0.00254 0.00075
33 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00144 -0.00665 0.00099 0.00217 0.00033
36 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012
37 3 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020
38 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560
39 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00099 -0.00373 0.00544 0.00254 -0.00075
42 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00144 0.00665 -0.00099 -0.00217 -0.00033
45 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012
6 7 8 9 10
6 6PX 1.05461
7 6PY 0.00000 1.02898
8 6PZ 0.00000 0.00000 1.03826
9 7PX -0.13269 0.00000 0.00000 0.33135
10 7PY 0.00000 -0.06807 0.00000 0.00000 0.17475
11 7PZ 0.00000 0.00000 -0.09012 0.00000 0.00000
12 8PX -0.12461 0.00000 0.00000 0.29067 0.00000
13 8PY 0.00000 -0.05186 0.00000 0.00000 0.10070
14 8PZ 0.00000 0.00000 -0.07289 0.00000 0.00000
15 9PX -0.01327 0.00000 0.00000 0.03092 0.00000
16 9PY 0.00000 0.00459 0.00000 0.00000 -0.01010
17 9PZ 0.00000 0.00000 -0.00260 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00448 0.00000 0.00000
19 10D+1 0.00351 0.00000 0.00000 -0.00909 0.00000
20 10D-1 0.00000 0.01529 0.00000 0.00000 -0.03505
21 10D+2 0.00000 0.00000 -0.00599 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00345 0.00000 0.00000
24 11D+1 0.00169 0.00000 0.00000 -0.00334 0.00000
25 11D-1 0.00000 0.00399 0.00000 0.00000 -0.00444
26 11D+2 0.00000 0.00000 -0.00237 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.05909 0.05148 0.00000 0.12955
29 2S 0.00000 -0.01856 0.01892 0.00000 0.05196
30 3S 0.00000 -0.00710 0.00160 0.00000 0.01492
31 4PX -0.00455 0.00000 0.00000 0.01071 0.00000
32 4PY 0.00000 0.00212 -0.00418 0.00000 -0.00458
33 4PZ 0.00000 -0.00386 0.00140 0.00000 0.00852
34 5PX -0.00465 0.00000 0.00000 0.01091 0.00000
35 5PY 0.00000 -0.00100 -0.00037 0.00000 -0.00046
36 5PZ 0.00000 0.00029 -0.00023 0.00000 0.00222
37 3 H 1S 0.00000 0.05909 0.05148 0.00000 -0.12955
38 2S 0.00000 0.01856 0.01892 0.00000 -0.05196
39 3S 0.00000 0.00710 0.00160 0.00000 -0.01492
40 4PX -0.00455 0.00000 0.00000 0.01071 0.00000
41 4PY 0.00000 0.00212 0.00418 0.00000 -0.00458
42 4PZ 0.00000 0.00386 0.00140 0.00000 -0.00852
43 5PX -0.00465 0.00000 0.00000 0.01091 0.00000
44 5PY 0.00000 -0.00100 0.00037 0.00000 -0.00046
45 5PZ 0.00000 -0.00029 -0.00023 0.00000 -0.00222
11 12 13 14 15
11 7PZ 0.22504
12 8PX 0.00000 0.25505
13 8PY 0.00000 0.00000 0.05819
14 8PZ 0.15646 0.00000 0.00000 0.11013
15 9PX 0.00000 0.02713 0.00000 0.00000 0.00289
16 9PY 0.00000 0.00000 -0.00583 0.00000 0.00000
17 9PZ 0.00528 0.00000 0.00000 0.00374 0.00000
18 10D 0 -0.01117 0.00000 0.00000 -0.00766 0.00000
19 10D+1 0.00000 -0.00798 0.00000 0.00000 -0.00085
20 10D-1 0.00000 0.00000 -0.02022 0.00000 0.00000
21 10D+2 0.01324 0.00000 0.00000 0.00894 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00594 0.00000 0.00000 -0.00436 0.00000
24 11D+1 0.00000 -0.00293 0.00000 0.00000 -0.00031
25 11D-1 0.00000 0.00000 -0.00259 0.00000 0.00000
26 11D+2 0.00480 0.00000 0.00000 0.00357 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.11298 0.00000 0.07476 -0.07411 0.00000
29 2S -0.04701 0.00000 0.02992 -0.03233 0.00000
30 3S -0.00397 0.00000 0.00862 -0.00274 0.00000
31 4PX 0.00000 0.00940 0.00000 0.00000 0.00100
32 4PY 0.00932 0.00000 -0.00264 0.00599 0.00000
33 4PZ -0.00321 0.00000 0.00492 -0.00175 0.00000
34 5PX 0.00000 0.00957 0.00000 0.00000 0.00102
35 5PY 0.00227 0.00000 -0.00025 0.00151 0.00000
36 5PZ 0.00002 0.00000 0.00126 -0.00001 0.00000
37 3 H 1S -0.11298 0.00000 -0.07476 -0.07411 0.00000
38 2S -0.04701 0.00000 -0.02992 -0.03233 0.00000
39 3S -0.00397 0.00000 -0.00862 -0.00274 0.00000
40 4PX 0.00000 0.00940 0.00000 0.00000 0.00100
41 4PY -0.00932 0.00000 -0.00264 -0.00599 0.00000
42 4PZ -0.00321 0.00000 -0.00492 -0.00175 0.00000
43 5PX 0.00000 0.00957 0.00000 0.00000 0.00102
44 5PY -0.00227 0.00000 -0.00025 -0.00151 0.00000
45 5PZ 0.00002 0.00000 -0.00126 -0.00001 0.00000
16 17 18 19 20
16 9PY 0.00058
17 9PZ 0.00000 0.00013
18 10D 0 0.00000 -0.00026 0.00057
19 10D+1 0.00000 0.00000 0.00000 0.00025
20 10D-1 0.00203 0.00000 0.00000 0.00000 0.00703
21 10D+2 0.00000 0.00030 -0.00069 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00015 0.00027 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00009 0.00000
25 11D-1 0.00026 0.00000 0.00000 0.00000 0.00089
26 11D+2 0.00000 0.00013 -0.00022 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00749 -0.00250 0.00614 0.00000 -0.02600
29 2S -0.00300 -0.00107 0.00233 0.00000 -0.01042
30 3S -0.00086 -0.00009 0.00020 0.00000 -0.00300
31 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000
32 4PY 0.00026 0.00020 -0.00052 0.00000 0.00092
33 4PZ -0.00049 -0.00006 0.00022 0.00000 -0.00171
34 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000
35 5PY 0.00003 0.00004 -0.00011 0.00000 0.00009
36 5PZ -0.00013 0.00001 -0.00001 0.00000 -0.00044
37 3 H 1S 0.00749 -0.00250 0.00614 0.00000 0.02600
38 2S 0.00300 -0.00107 0.00233 0.00000 0.01042
39 3S 0.00086 -0.00009 0.00020 0.00000 0.00300
40 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000
41 4PY 0.00026 -0.00020 0.00052 0.00000 0.00092
42 4PZ 0.00049 -0.00006 0.00022 0.00000 0.00171
43 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000
44 5PY 0.00003 -0.00004 0.00011 0.00000 0.00009
45 5PZ 0.00013 0.00001 -0.00001 0.00000 0.00044
21 22 23 24 25
21 10D+2 0.00086
22 10D-2 0.00000 0.00000
23 11D 0 -0.00030 0.00000 0.00020
24 11D+1 0.00000 0.00000 0.00000 0.00003
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012
26 11D+2 0.00023 0.00000 -0.00017 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00794 0.00000 0.00208 0.00000 -0.00331
29 2S -0.00278 0.00000 0.00121 0.00000 -0.00132
30 3S -0.00024 0.00000 0.00010 0.00000 -0.00038
31 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000
32 4PY 0.00069 0.00000 -0.00015 0.00000 0.00012
33 4PZ -0.00033 0.00000 -0.00001 0.00000 -0.00022
34 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000
35 5PY 0.00013 0.00000 -0.00006 0.00000 0.00001
36 5PZ 0.00003 0.00000 0.00002 0.00000 -0.00005
37 3 H 1S -0.00794 0.00000 0.00208 0.00000 0.00331
38 2S -0.00278 0.00000 0.00121 0.00000 0.00132
39 3S -0.00024 0.00000 0.00010 0.00000 0.00038
40 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000
41 4PY -0.00069 0.00000 0.00015 0.00000 0.00012
42 4PZ -0.00033 0.00000 -0.00001 0.00000 0.00022
43 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000
44 5PY -0.00013 0.00000 0.00006 0.00000 0.00001
45 5PZ 0.00003 0.00000 0.00002 0.00000 0.00005
26 27 28 29 30
26 11D+2 0.00015
27 11D-2 0.00000 0.00000
28 2 H 1S -0.00158 0.00000 0.17505
29 2S -0.00093 0.00000 0.06202 0.02568
30 3S -0.00008 0.00000 0.01311 0.00528 0.00135
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00011 0.00000 -0.01057 -0.00329 -0.00056
33 4PZ 0.00002 0.00000 0.01038 0.00318 0.00079
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00004 0.00000 -0.00126 -0.00073 -0.00008
36 5PZ 0.00000 0.00000 0.00099 0.00077 0.00019
37 3 H 1S -0.00158 0.00000 -0.01718 -0.01499 -0.00904
38 2S -0.00093 0.00000 -0.01499 -0.00523 -0.00359
39 3S -0.00008 0.00000 -0.00904 -0.00359 -0.00120
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00011 0.00000 0.00378 0.00057 -0.00022
42 4PZ 0.00002 0.00000 -0.00226 -0.00188 -0.00067
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00004 0.00000 0.00060 0.00045 0.00001
45 5PZ 0.00000 0.00000 -0.00227 -0.00055 -0.00018
31 32 33 34 35
31 4PX 0.00035
32 4PY 0.00000 0.00079
33 4PZ 0.00000 -0.00063 0.00073
34 5PX 0.00035 0.00000 0.00000 0.00036
35 5PY 0.00000 0.00008 -0.00003 0.00000 0.00006
36 5PZ 0.00000 0.00002 0.00003 0.00000 -0.00005
37 3 H 1S 0.00000 -0.00378 -0.00226 0.00000 -0.00060
38 2S 0.00000 -0.00057 -0.00188 0.00000 -0.00045
39 3S 0.00000 0.00022 -0.00067 0.00000 -0.00001
40 4PX 0.00035 0.00000 0.00000 0.00035 0.00000
41 4PY 0.00000 -0.00055 0.00019 0.00000 -0.00006
42 4PZ 0.00000 -0.00019 -0.00010 0.00000 0.00001
43 5PX 0.00035 0.00000 0.00000 0.00036 0.00000
44 5PY 0.00000 -0.00006 -0.00001 0.00000 -0.00006
45 5PZ 0.00000 0.00013 -0.00018 0.00000 -0.00003
36 37 38 39 40
36 5PZ 0.00008
37 3 H 1S -0.00227 0.17505
38 2S -0.00055 0.06202 0.02568
39 3S -0.00018 0.01311 0.00528 0.00135
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00035
41 4PY -0.00013 0.01057 0.00329 0.00056 0.00000
42 4PZ -0.00018 0.01038 0.00318 0.00079 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00035
44 5PY 0.00003 0.00126 0.00073 0.00008 0.00000
45 5PZ 0.00002 0.00099 0.00077 0.00019 0.00000
41 42 43 44 45
41 4PY 0.00079
42 4PZ 0.00063 0.00073
43 5PX 0.00000 0.00000 0.00036
44 5PY 0.00008 0.00003 0.00000 0.00006
45 5PZ -0.00002 0.00003 0.00000 0.00005 0.00008
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.16775
2 2S -0.16913 2.31571
3 3S -0.00248 -0.03268 0.48521
4 4S 0.00436 -0.11704 0.42634 0.57819
5 5S 0.00016 -0.00480 0.01582 0.03797 0.00685
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00006 -0.00187 0.01930 0.00382 -0.00647
29 2S -0.00021 0.00671 -0.01020 -0.03511 -0.00772
30 3S -0.00001 0.00023 -0.00054 -0.00229 -0.00077
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00001 -0.00033 0.00227 0.00082 -0.00008
33 4PZ 0.00001 -0.00039 0.00277 0.00181 -0.00001
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00006 0.00202 -0.00084 -0.00195 -0.00016
36 5PZ -0.00007 0.00205 -0.00141 -0.00189 -0.00006
37 3 H 1S 0.00006 -0.00187 0.01930 0.00382 -0.00647
38 2S -0.00021 0.00671 -0.01020 -0.03511 -0.00772
39 3S -0.00001 0.00023 -0.00054 -0.00229 -0.00077
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00001 -0.00033 0.00227 0.00082 -0.00008
42 4PZ 0.00001 -0.00039 0.00277 0.00181 -0.00001
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00006 0.00202 -0.00084 -0.00195 -0.00016
45 5PZ -0.00007 0.00205 -0.00141 -0.00189 -0.00006
6 7 8 9 10
6 6PX 2.10922
7 6PY 0.00000 2.05797
8 6PZ 0.00000 0.00000 2.07652
9 7PX -0.08798 0.00000 0.00000 0.66271
10 7PY 0.00000 -0.04513 0.00000 0.00000 0.34949
11 7PZ 0.00000 0.00000 -0.05976 0.00000 0.00000
12 8PX -0.02225 0.00000 0.00000 0.36323 0.00000
13 8PY 0.00000 -0.00926 0.00000 0.00000 0.12583
14 8PZ 0.00000 0.00000 -0.01302 0.00000 0.00000
15 9PX -0.00054 0.00000 0.00000 0.01240 0.00000
16 9PY 0.00000 0.00019 0.00000 0.00000 -0.00405
17 9PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.00298 -0.00249 0.00000 0.06331
29 2S 0.00000 -0.00085 -0.00083 0.00000 0.01999
30 3S 0.00000 -0.00005 -0.00001 0.00000 0.00115
31 4PX -0.00010 0.00000 0.00000 0.00302 0.00000
32 4PY 0.00000 -0.00013 -0.00033 0.00000 0.00125
33 4PZ 0.00000 -0.00030 -0.00008 0.00000 0.00453
34 5PX -0.00035 0.00000 0.00000 0.00673 0.00000
35 5PY 0.00000 -0.00001 -0.00002 0.00000 -0.00007
36 5PZ 0.00000 0.00002 0.00000 0.00000 0.00097
37 3 H 1S 0.00000 -0.00298 -0.00249 0.00000 0.06331
38 2S 0.00000 -0.00085 -0.00083 0.00000 0.01999
39 3S 0.00000 -0.00005 -0.00001 0.00000 0.00115
40 4PX -0.00010 0.00000 0.00000 0.00302 0.00000
41 4PY 0.00000 -0.00013 -0.00033 0.00000 0.00125
42 4PZ 0.00000 -0.00030 -0.00008 0.00000 0.00453
43 5PX -0.00035 0.00000 0.00000 0.00673 0.00000
44 5PY 0.00000 -0.00001 -0.00002 0.00000 -0.00007
45 5PZ 0.00000 0.00002 0.00000 0.00000 0.00097
11 12 13 14 15
11 7PZ 0.45009
12 8PX 0.00000 0.51011
13 8PY 0.00000 0.00000 0.11637
14 8PZ 0.19552 0.00000 0.00000 0.22026
15 9PX 0.00000 0.03403 0.00000 0.00000 0.00577
16 9PY 0.00000 0.00000 -0.00731 0.00000 0.00000
17 9PZ 0.00212 0.00000 0.00000 0.00469 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.05293 0.00000 0.05746 0.05461 0.00000
29 2S 0.01734 0.00000 0.02499 0.02589 0.00000
30 3S 0.00029 0.00000 0.00234 0.00071 0.00000
31 4PX 0.00000 0.00409 0.00000 0.00000 0.00021
32 4PY 0.00496 0.00000 -0.00024 0.00199 0.00000
33 4PZ 0.00073 0.00000 0.00163 -0.00021 0.00000
34 5PX 0.00000 0.01215 0.00000 0.00000 0.00104
35 5PY 0.00099 0.00000 -0.00017 0.00087 0.00000
36 5PZ 0.00000 0.00000 0.00073 -0.00001 0.00000
37 3 H 1S 0.05293 0.00000 0.05746 0.05461 0.00000
38 2S 0.01734 0.00000 0.02499 0.02589 0.00000
39 3S 0.00029 0.00000 0.00234 0.00071 0.00000
40 4PX 0.00000 0.00409 0.00000 0.00000 0.00021
41 4PY 0.00496 0.00000 -0.00024 0.00199 0.00000
42 4PZ 0.00073 0.00000 0.00163 -0.00021 0.00000
43 5PX 0.00000 0.01215 0.00000 0.00000 0.00104
44 5PY 0.00099 0.00000 -0.00017 0.00087 0.00000
45 5PZ 0.00000 0.00000 0.00073 -0.00001 0.00000
16 17 18 19 20
16 9PY 0.00117
17 9PZ 0.00000 0.00026
18 10D 0 0.00000 0.00000 0.00113
19 10D+1 0.00000 0.00000 0.00000 0.00050
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01407
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00032 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00011 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00104
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00294 0.00094 0.00099 0.00000 0.01663
29 2S -0.00219 0.00074 0.00012 0.00000 0.00204
30 3S -0.00048 0.00005 0.00000 0.00000 0.00003
31 4PX 0.00000 0.00000 0.00000 0.00013 0.00000
32 4PY 0.00004 0.00001 0.00025 0.00000 0.00037
33 4PZ -0.00002 -0.00001 -0.00006 0.00000 0.00060
34 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
35 5PY 0.00002 0.00001 0.00003 0.00000 -0.00001
36 5PZ -0.00003 0.00001 0.00001 0.00000 -0.00005
37 3 H 1S -0.00294 0.00094 0.00099 0.00000 0.01663
38 2S -0.00219 0.00074 0.00012 0.00000 0.00204
39 3S -0.00048 0.00005 0.00000 0.00000 0.00003
40 4PX 0.00000 0.00000 0.00000 0.00013 0.00000
41 4PY 0.00004 0.00001 0.00025 0.00000 0.00037
42 4PZ -0.00002 -0.00001 -0.00006 0.00000 0.00060
43 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
44 5PY 0.00002 0.00001 0.00003 0.00000 -0.00001
45 5PZ -0.00003 0.00001 0.00001 0.00000 -0.00005
21 22 23 24 25
21 10D+2 0.00171
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00040
24 11D+1 0.00000 0.00000 0.00000 0.00007
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00024
26 11D+2 0.00027 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00265 0.00000 0.00043 0.00000 0.00271
29 2S 0.00028 0.00000 0.00015 0.00000 0.00066
30 3S 0.00000 0.00000 0.00000 0.00000 0.00002
31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
32 4PY -0.00001 0.00000 0.00006 0.00000 -0.00001
33 4PZ 0.00014 0.00000 0.00001 0.00000 -0.00003
34 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
35 5PY -0.00003 0.00000 0.00003 0.00000 0.00000
36 5PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003
37 3 H 1S 0.00265 0.00000 0.00043 0.00000 0.00271
38 2S 0.00028 0.00000 0.00015 0.00000 0.00066
39 3S 0.00000 0.00000 0.00000 0.00000 0.00002
40 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
41 4PY -0.00001 0.00000 0.00006 0.00000 -0.00001
42 4PZ 0.00014 0.00000 0.00001 0.00000 -0.00003
43 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
44 5PY -0.00003 0.00000 0.00003 0.00000 0.00000
45 5PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003
26 27 28 29 30
26 11D+2 0.00029
27 11D-2 0.00000 0.00000
28 2 H 1S 0.00067 0.00000 0.35009
29 2S 0.00024 0.00000 0.08496 0.05136
30 3S 0.00000 0.00000 0.00797 0.00748 0.00269
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00003 0.00000 0.00000 0.00000 0.00000
33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 3 H 1S 0.00067 0.00000 -0.00121 -0.00551 -0.00376
38 2S 0.00024 0.00000 -0.00551 -0.00460 -0.00368
39 3S 0.00000 0.00000 -0.00376 -0.00368 -0.00197
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00003 0.00000 0.00035 0.00015 -0.00002
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00002 0.00000 0.00043 0.00048 0.00000
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4PX 0.00069
32 4PY 0.00000 0.00157
33 4PZ 0.00000 0.00000 0.00146
34 5PX 0.00033 0.00000 0.00000 0.00072
35 5PY 0.00000 0.00007 0.00000 0.00000 0.00012
36 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000
37 3 H 1S 0.00000 0.00035 0.00000 0.00000 0.00043
38 2S 0.00000 0.00015 0.00000 0.00000 0.00048
39 3S 0.00000 -0.00002 0.00000 0.00000 0.00000
40 4PX 0.00001 0.00000 0.00000 0.00007 0.00000
41 4PY 0.00000 0.00007 0.00000 0.00000 0.00002
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5PX 0.00007 0.00000 0.00000 0.00028 0.00000
44 5PY 0.00000 0.00002 0.00000 0.00000 0.00004
45 5PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
36 37 38 39 40
36 5PZ 0.00016
37 3 H 1S 0.00000 0.35009
38 2S 0.00000 0.08496 0.05136
39 3S 0.00000 0.00797 0.00748 0.00269
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00069
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 4PZ -0.00003 0.00000 0.00000 0.00000 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00033
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4PY 0.00157
42 4PZ 0.00000 0.00146
43 5PX 0.00000 0.00000 0.00072
44 5PY 0.00007 0.00000 0.00000 0.00012
45 5PZ 0.00000 0.00003 0.00000 0.00000 0.00016
Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 2.00012 1.00006 1.00006 0.00000
2 2S 2.00891 1.00446 1.00446 0.00000
3 3S 0.91493 0.45747 0.45747 0.00000
4 4S 0.86024 0.43012 0.43012 0.00000
5 5S 0.02547 0.01273 0.01273 0.00000
6 6PX 1.99754 0.99877 0.99877 0.00000
7 6PY 1.99514 0.99757 0.99757 0.00000
8 6PZ 1.99610 0.99805 0.99805 0.00000
9 7PX 0.96986 0.48493 0.48493 0.00000
10 7PY 0.60838 0.30419 0.30419 0.00000
11 7PZ 0.74245 0.37122 0.37122 0.00000
12 8PX 0.91760 0.45880 0.45880 0.00000
13 8PY 0.39912 0.19956 0.19956 0.00000
14 8PZ 0.57515 0.28757 0.28757 0.00000
15 9PX 0.05416 0.02708 0.02708 0.00000
16 9PY -0.02119 -0.01059 -0.01059 0.00000
17 9PZ 0.01046 0.00523 0.00523 0.00000
18 10D 0 0.00410 0.00205 0.00205 0.00000
19 10D+1 0.00107 0.00053 0.00053 0.00000
20 10D-1 0.05436 0.02718 0.02718 0.00000
21 10D+2 0.00804 0.00402 0.00402 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00205 0.00103 0.00103 0.00000
24 11D+1 0.00046 0.00023 0.00023 0.00000
25 11D-1 0.00792 0.00396 0.00396 0.00000
26 11D+2 0.00228 0.00114 0.00114 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.69306 0.34653 0.34653 0.00000
29 2S 0.17267 0.08633 0.08633 0.00000
30 3S 0.00940 0.00470 0.00470 0.00000
31 4PX 0.00850 0.00425 0.00425 0.00000
32 4PY 0.01309 0.00655 0.00655 0.00000
33 4PZ 0.01258 0.00629 0.00629 0.00000
34 5PX 0.02116 0.01058 0.01058 0.00000
35 5PY 0.00180 0.00090 0.00090 0.00000
36 5PZ 0.00039 0.00019 0.00019 0.00000
37 3 H 1S 0.69306 0.34653 0.34653 0.00000
38 2S 0.17267 0.08633 0.08633 0.00000
39 3S 0.00940 0.00470 0.00470 0.00000
40 4PX 0.00850 0.00425 0.00425 0.00000
41 4PY 0.01309 0.00655 0.00655 0.00000
42 4PZ 0.01258 0.00629 0.00629 0.00000
43 5PX 0.02116 0.01058 0.01058 0.00000
44 5PY 0.00180 0.00090 0.00090 0.00000
45 5PZ 0.00039 0.00019 0.00019 0.00000
Condensed to atoms (all electrons):
1 2 3
1 S 15.429748 0.352481 0.352481
2 H 0.352481 0.610546 -0.030382
3 H 0.352481 -0.030382 0.610546
Atomic-Atomic Spin Densities.
1 2 3
1 S 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 S -0.134710 0.000000
2 H 0.067355 0.000000
3 H 0.067355 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 S 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 44.1756
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.1377 Tot= 1.1377
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.9895 YY= -12.2974 ZZ= -13.6695
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.6707 YY= 2.0214 ZZ= 0.6493
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4449 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3384 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.2064 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -25.4449 YYYY= -22.2962 ZZZZ= -24.5771 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.4459 XXZZ= -8.6750 YYZZ= -6.5807
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.285956109908D+01 E-N=-9.749965739607D+02 KE= 3.986107514172D+02
Symmetry A1 KE= 3.223171145816D+02
Symmetry A2 KE= 5.336145432834D-33
Symmetry B1 KE= 3.853697342662D+01
Symmetry B2 KE= 3.775666340899D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -91.971969 121.178981
2 (A1)--O -8.973706 18.693928
3 (B2)--O -6.655758 17.576928
4 (A1)--O -6.654711 17.587085
5 (B1)--O -6.652279 17.604558
6 (A1)--O -0.982568 2.036992
7 (B2)--O -0.587978 1.301403
8 (A1)--O -0.500947 1.661572
9 (B1)--O -0.384799 1.663929
10 (A1)--V 0.034351 0.131227
11 (B2)--V 0.061770 0.124299
12 (A1)--V 0.112285 0.203284
13 (B2)--V 0.119561 0.289510
14 (B1)--V 0.124829 0.260024
15 (A1)--V 0.176874 0.607870
16 (B2)--V 0.209176 0.934743
17 (A1)--V 0.240878 0.654761
18 (A1)--V 0.276862 0.502878
19 (A2)--V 0.313949 0.486057
20 (B1)--V 0.319334 0.510640
21 (B2)--V 0.415882 0.644795
22 (A1)--V 0.466036 0.701520
23 (B2)--V 0.480384 0.601959
24 (A1)--V 0.535578 0.827536
25 (B1)--V 0.536438 0.776897
26 (A2)--V 0.540545 0.656411
27 (A1)--V 0.576086 1.122867
28 (B2)--V 0.604529 0.782271
29 (A1)--V 0.840116 1.995297
30 (B1)--V 0.870086 2.930776
31 (B2)--V 0.872083 2.352468
32 (A1)--V 0.894551 2.760230
33 (A2)--V 1.125434 1.863098
34 (B1)--V 1.147979 1.882175
35 (A1)--V 1.167034 1.913280
36 (B2)--V 1.175471 2.322354
37 (A1)--V 1.260310 2.183588
38 (B2)--V 1.397293 2.408038
39 (A1)--V 1.614857 3.162061
40 (B2)--V 1.844665 2.269260
41 (A2)--V 1.849109 2.307899
42 (B1)--V 1.898183 2.394170
43 (A1)--V 2.001707 2.704940
44 (A1)--V 2.356705 3.754763
45 (B2)--V 2.437961 3.901887
Total kinetic energy from orbitals= 3.986107514172D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 S(33) 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
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 S(33) 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
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2S1\LOOS\04-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1.
34531822,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version=
ES64L-G09RevD.01\State=1-A1\HF=-398.6980641\MP2=-398.8532005\MP3=-398.
8740061\PUHF=-398.6980641\PMP2-0=-398.8532005\MP4SDQ=-398.8757586\CCSD
=-398.8758831\CCSD(T)=-398.8807435\RMSD=2.561e-09\PG=C02V [C2(S1),SGV(
H2)]\\@
BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT
THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT.
THE WISE, FOR CURE, ON EXERCISE DEPEND;
GOD NEVER MADE HIS WORK FOR MAN TO MEND.
-- JOHN DRYDEN (1631-1700)
Job cpu time: 0 days 0 hours 23 minutes 11.3 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:56:44 2019.
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