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srDFT_G2/G09/Small_core/Molecules/avdz/PH2.out

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aug
2019-04-05 20:48:30 +02:00
Entering Gaussian System, Link 0=g09
Input=PH2.inp
Output=PH2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7602.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7603.
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 16:39:09 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
P
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.42692
A 45.79312
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= 31 1 1
AtmWgt= 30.9737634 1.0078250 1.0078250
NucSpn= 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 1.1316000 2.7928460 2.7928460
AtZNuc= 15.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 16:39:09 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 15 0 0.000000 0.000000 0.000000
2 1 0 1.022856 0.000000 0.994923
3 1 0 -1.022856 0.000000 0.994923
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 P 0.000000
2 H 1.426922 0.000000
3 H 1.426922 2.045712 0.000000
Stoichiometry H2P(2)
Framework group C2V[C2(P),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 15 0 0.000000 0.000000 0.117050
2 1 0 0.000000 1.022856 -0.877873
3 1 0 0.000000 -1.022856 -0.877873
---------------------------------------------------------------------
Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356
Leave Link 202 at Fri Apr 5 16:39:09 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: 10 primitive shells out of 67 were deleted.
AO basis set (Overlap normalization):
Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699
0.9484000000D+05 0.2552359878D-03
0.1422000000D+05 0.1979823882D-02
0.3236000000D+04 0.1026485203D-01
0.9171000000D+03 0.4143747364D-01
0.2995000000D+03 0.1318300687D+00
0.1081000000D+03 0.3082722231D+00
0.4218000000D+02 0.4198812898D+00
0.1728000000D+02 0.2224305272D+00
0.4858000000D+01 0.1841567602D-01
Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699
0.3236000000D+04 -0.5968380732D-04
0.9171000000D+03 -0.1893137803D-03
0.2995000000D+03 -0.3531267320D-02
0.1081000000D+03 -0.1578691497D-01
0.4218000000D+02 -0.8178538072D-01
0.1728000000D+02 -0.5315517357D-01
0.4858000000D+01 0.5091508541D+00
0.1818000000D+01 0.5935962500D+00
Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699
0.3236000000D+04 -0.4939578343D-05
0.9171000000D+03 0.1847442598D-04
0.1081000000D+03 0.1007488212D-02
0.4218000000D+02 0.3104108700D-02
0.1728000000D+02 0.7609426376D-02
0.4858000000D+01 -0.9223370252D-01
0.1818000000D+01 -0.3856048195D+00
0.3372000000D+00 0.1196823700D+01
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699
0.1232000000D+00 0.1000000000D+01
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.221191969699
0.4170000000D-01 0.1000000000D+01
Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.221191969699
0.3705000000D+03 0.3971948121D-02
0.8733000000D+02 0.3040942277D-01
0.2759000000D+02 0.1303107929D+00
0.1000000000D+02 0.3294093415D+00
0.3825000000D+01 0.4602762565D+00
0.1494000000D+01 0.2528480381D+00
Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.221191969699
0.8733000000D+02 0.4203417805D-03
0.2759000000D+02 -0.2170318972D-02
0.1000000000D+02 0.4277732466D-04
0.3825000000D+01 -0.4223986262D-01
0.1494000000D+01 0.9232244981D-01
0.3921000000D+00 0.9549145721D+00
Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.221191969699
0.1186000000D+00 0.1000000000D+01
Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.221191969699
0.3430000000D-01 0.1000000000D+01
Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.221191969699
0.3730000000D+00 0.1000000000D+01
Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.221191969699
0.1130000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 1.932917291972 -1.658939772743
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 1.932917291972 -1.658939772743
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 1.932917291972 -1.658939772743
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 1.932917291972 -1.658939772743
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 1.932917291972 -1.658939772743
0.1410000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -1.932917291972 -1.658939772743
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 -1.932917291972 -1.658939772743
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -1.932917291972 -1.658939772743
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -1.932917291972 -1.658939772743
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -1.932917291972 -1.658939772743
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 8 beta electrons
nuclear repulsion energy 11.3842458882 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 Fri Apr 5 16:39:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 45 RedAO= T EigKep= 7.69D-04 NBF= 20 4 8 13
NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13
Leave Link 302 at Fri Apr 5 16:39:09 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 16:39:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+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= -341.532461745388
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) (A1) (B2) (A2)
(B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1)
(A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1)
(B2) (A2) (B1) (A1) (A1) (B2)
The electronic state of the initial guess is 2-B1.
Leave Link 401 at Fri Apr 5 16:39:10 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1418816.
IVT= 25933 IEndB= 25933 NGot= 33554432 MDV= 33239635
LenX= 33239635 LenY= 33236985
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= -341.854458089319
DIIS: error= 3.27D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -341.854458089319 IErMin= 1 ErrMin= 3.27D-02
ErrMax= 3.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-02 BMatP= 3.20D-02
IDIUse=3 WtCom= 6.73D-01 WtEn= 3.27D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.187 Goal= None Shift= 0.000
GapD= 0.187 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.95D-03 MaxDP=8.75D-02 OVMax= 5.18D-02
Cycle 2 Pass 1 IDiag 1:
E= -341.861309073197 Delta-E= -0.006850983878 Rises=F Damp=T
DIIS: error= 1.64D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -341.861309073197 IErMin= 2 ErrMin= 1.64D-02
ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-03 BMatP= 3.20D-02
IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
Coeff-Com: -0.101D+01 0.201D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.846D+00 0.185D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=2.84D-03 MaxDP=4.20D-02 DE=-6.85D-03 OVMax= 4.16D-02
Cycle 3 Pass 1 IDiag 1:
E= -341.868726457486 Delta-E= -0.007417384289 Rises=F Damp=F
DIIS: error= 3.95D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -341.868726457486 IErMin= 3 ErrMin= 3.95D-03
ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 8.43D-03
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02
Coeff-Com: -0.422D+00 0.803D+00 0.619D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.405D+00 0.772D+00 0.634D+00
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=8.70D-04 MaxDP=3.00D-02 DE=-7.42D-03 OVMax= 2.93D-02
Cycle 4 Pass 1 IDiag 1:
E= -341.869246999191 Delta-E= -0.000520541705 Rises=F Damp=F
DIIS: error= 1.61D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -341.869246999191 IErMin= 4 ErrMin= 1.61D-03
ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.27D-04
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02
Coeff-Com: -0.673D-01 0.127D+00-0.201D+00 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.662D-01 0.125D+00-0.198D+00 0.114D+01
Gap= 0.143 Goal= None Shift= 0.000
RMSDP=2.83D-04 MaxDP=8.95D-03 DE=-5.21D-04 OVMax= 8.29D-03
Cycle 5 Pass 1 IDiag 1:
E= -341.869307256679 Delta-E= -0.000060257488 Rises=F Damp=F
DIIS: error= 4.41D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -341.869307256679 IErMin= 5 ErrMin= 4.41D-04
ErrMax= 4.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 2.54D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03
Coeff-Com: 0.177D-01-0.349D-01-0.111D+00-0.571D-02 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.177D-01-0.348D-01-0.111D+00-0.568D-02 0.113D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=1.43D-04 MaxDP=3.34D-03 DE=-6.03D-05 OVMax= 4.56D-03
Cycle 6 Pass 1 IDiag 1:
E= -341.869315313024 Delta-E= -0.000008056345 Rises=F Damp=F
DIIS: error= 6.78D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -341.869315313024 IErMin= 6 ErrMin= 6.78D-05
ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.77D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.175D-02 0.349D-02 0.462D-01-0.536D-01-0.190D+00 0.120D+01
Coeff: -0.175D-02 0.349D-02 0.462D-01-0.536D-01-0.190D+00 0.120D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=3.02D-05 MaxDP=9.54D-04 DE=-8.06D-06 OVMax= 7.05D-04
Cycle 7 Pass 1 IDiag 1:
E= -341.869315592402 Delta-E= -0.000000279378 Rises=F Damp=F
DIIS: error= 1.28D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -341.869315592402 IErMin= 7 ErrMin= 1.28D-05
ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 1.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.747D-03-0.135D-02-0.166D-02 0.178D-02-0.218D-01 0.138D-01
Coeff-Com: 0.101D+01
Coeff: 0.747D-03-0.135D-02-0.166D-02 0.178D-02-0.218D-01 0.138D-01
Coeff: 0.101D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=5.51D-06 MaxDP=1.70D-04 DE=-2.79D-07 OVMax= 1.51D-04
Cycle 8 Pass 1 IDiag 1:
E= -341.869315605046 Delta-E= -0.000000012644 Rises=F Damp=F
DIIS: error= 4.00D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -341.869315605046 IErMin= 8 ErrMin= 4.00D-06
ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 3.78D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.120D-03-0.267D-03-0.204D-02 0.365D-02 0.945D-02-0.671D-01
Coeff-Com: -0.531D-01 0.111D+01
Coeff: 0.120D-03-0.267D-03-0.204D-02 0.365D-02 0.945D-02-0.671D-01
Coeff: -0.531D-01 0.111D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=1.07D-06 MaxDP=2.58D-05 DE=-1.26D-08 OVMax= 2.23D-05
Cycle 9 Pass 1 IDiag 1:
E= -341.869315605859 Delta-E= -0.000000000813 Rises=F Damp=F
DIIS: error= 9.02D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -341.869315605859 IErMin= 9 ErrMin= 9.02D-07
ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.59D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.310D-04-0.554D-04 0.165D-03-0.839D-04 0.404D-03 0.460D-02
Coeff-Com: -0.384D-01-0.136D+00 0.117D+01
Coeff: 0.310D-04-0.554D-04 0.165D-03-0.839D-04 0.404D-03 0.460D-02
Coeff: -0.384D-01-0.136D+00 0.117D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=2.48D-07 MaxDP=4.11D-06 DE=-8.13D-10 OVMax= 4.55D-06
Cycle 10 Pass 1 IDiag 1:
E= -341.869315605895 Delta-E= -0.000000000036 Rises=F Damp=F
DIIS: error= 1.68D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -341.869315605895 IErMin=10 ErrMin= 1.68D-07
ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-13 BMatP= 1.11D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.127D-04-0.243D-04 0.481D-04-0.977D-04-0.233D-03 0.176D-02
Coeff-Com: 0.546D-02-0.233D-01-0.111D+00 0.113D+01
Coeff: 0.127D-04-0.243D-04 0.481D-04-0.977D-04-0.233D-03 0.176D-02
Coeff: 0.546D-02-0.233D-01-0.111D+00 0.113D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=3.21D-08 MaxDP=7.15D-07 DE=-3.60D-11 OVMax= 8.69D-07
Cycle 11 Pass 1 IDiag 1:
E= -341.869315605897 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 5.15D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -341.869315605897 IErMin=11 ErrMin= 5.15D-08
ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 3.68D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.101D-05-0.219D-05-0.133D-04 0.349D-04 0.554D-04-0.483D-03
Coeff-Com: 0.268D-03 0.681D-02-0.120D-01-0.222D+00 0.123D+01
Coeff: 0.101D-05-0.219D-05-0.133D-04 0.349D-04 0.554D-04-0.483D-03
Coeff: 0.268D-03 0.681D-02-0.120D-01-0.222D+00 0.123D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=1.25D-08 MaxDP=4.31D-07 DE=-1.99D-12 OVMax= 3.73D-07
Cycle 12 Pass 1 IDiag 1:
E= -341.869315605896 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 4.36D-09 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=11 EnMin= -341.869315605897 IErMin=12 ErrMin= 4.36D-09
ErrMax= 4.36D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-16 BMatP= 2.90D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.112D-06 0.271D-06 0.220D-05-0.478D-05-0.809D-05 0.761D-04
Coeff-Com: -0.107D-03-0.164D-02 0.628D-02 0.328D-01-0.315D+00 0.128D+01
Coeff: -0.112D-06 0.271D-06 0.220D-05-0.478D-05-0.809D-05 0.761D-04
Coeff: -0.107D-03-0.164D-02 0.628D-02 0.328D-01-0.315D+00 0.128D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=1.77D-09 MaxDP=5.97D-08 DE= 5.68D-13 OVMax= 4.87D-08
SCF Done: E(ROHF) = -341.869315606 A.U. after 12 cycles
NFock= 12 Conv=0.18D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 3.417615674297D+02 PE=-8.370610104410D+02 EE= 1.420458815172D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 16:39:10 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= 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+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 6.39D-06
Largest core mixing into a valence orbital is 5.07D-06
Largest valence mixing into a core orbital is 6.64D-06
Largest core mixing into a valence orbital is 5.28D-06
Range of M.O.s used for correlation: 2 45
NBasis= 45 NAE= 9 NBE= 8 NFC= 1 NFV= 0
NROrb= 44 NOA= 8 NOB= 7 NVA= 36 NVB= 37
**** Warning!!: The largest alpha MO coefficient is 0.21069405D+02
**** Warning!!: The largest beta MO coefficient is 0.20645241D+02
Singles contribution to E2= -0.2745576693D-02
Leave Link 801 at Fri Apr 5 16:39:11 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 8 LenV= 33334488
LASXX= 75782 LTotXX= 75782 LenRXX= 160862
LTotAB= 85080 MaxLAS= 295680 LenRXY= 0
NonZer= 236644 LenScr= 720896 LnRSAI= 295680
LnScr1= 786432 LExtra= 0 Total= 1963870
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(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= 7 LenV= 33334488
LASXX= 68533 LTotXX= 68533 LenRXX= 119926
LTotAB= 51393 MaxLAS= 258720 LenRXY= 0
NonZer= 188459 LenScr= 720896 LnRSAI= 258720
LnScr1= 720896 LExtra= 0 Total= 1820438
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(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 = 0.8211402723D-02 E2= -0.1616418612D-01
alpha-beta T2 = 0.4557747264D-01 E2= -0.1005565204D+00
beta-beta T2 = 0.3194646369D-02 E2= -0.7344800679D-02
ANorm= 0.1029296127D+01
E2 = -0.1268110839D+00 EUMP2 = -0.34199612668983D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.34186931561D+03 E(PMP2)= -0.34199612669D+03
Leave Link 804 at Fri Apr 5 16:39:11 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 162
NAB= 56 NAA= 28 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
MP4(R+Q)= 0.24941029D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.0985777D-02 conv= 1.00D-05.
RLE energy= -0.1238692732
E3= -0.21952373D-01 EROMP3= -0.34201807906D+03
E4(SDQ)= -0.32877895D-02 ROMP4(SDQ)= -0.34202136685D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.12379694 E(Corr)= -341.99311254
NORM(A)= 0.10276613D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 2.2275630D-01 conv= 1.00D-05.
RLE energy= -0.1281639645
DE(Corr)= -0.14528069 E(CORR)= -342.01459630 Delta=-2.15D-02
NORM(A)= 0.10298027D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 1.8985177D-01 conv= 1.00D-05.
RLE energy= -0.1416755662
DE(Corr)= -0.14628159 E(CORR)= -342.01559719 Delta=-1.00D-03
NORM(A)= 0.10377576D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 8.6193243D-02 conv= 1.00D-05.
RLE energy= -0.1514191566
DE(Corr)= -0.14963105 E(CORR)= -342.01894666 Delta=-3.35D-03
NORM(A)= 0.10448122D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 8.7164845D-03 conv= 1.00D-05.
RLE energy= -0.1526713198
DE(Corr)= -0.15214305 E(CORR)= -342.02145866 Delta=-2.51D-03
NORM(A)= 0.10458308D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 2.6494549D-03 conv= 1.00D-05.
RLE energy= -0.1523807386
DE(Corr)= -0.15245343 E(CORR)= -342.02176903 Delta=-3.10D-04
NORM(A)= 0.10456255D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 5.2896147D-04 conv= 1.00D-05.
RLE energy= -0.1523917132
DE(Corr)= -0.15238660 E(CORR)= -342.02170221 Delta= 6.68D-05
NORM(A)= 0.10456367D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 1.8585551D-04 conv= 1.00D-05.
RLE energy= -0.1523890840
DE(Corr)= -0.15238952 E(CORR)= -342.02170513 Delta=-2.92D-06
NORM(A)= 0.10456334D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 6.6290465D-05 conv= 1.00D-05.
RLE energy= -0.1523887638
DE(Corr)= -0.15238867 E(CORR)= -342.02170428 Delta= 8.49D-07
NORM(A)= 0.10456332D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 2.5250573D-05 conv= 1.00D-05.
RLE energy= -0.1523886873
DE(Corr)= -0.15238873 E(CORR)= -342.02170434 Delta=-5.93D-08
NORM(A)= 0.10456330D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 9.3173099D-06 conv= 1.00D-05.
RLE energy= -0.1523887673
DE(Corr)= -0.15238871 E(CORR)= -342.02170432 Delta= 1.85D-08
NORM(A)= 0.10456331D+01
CI/CC converged in 11 iterations to DelEn= 1.85D-08 Conv= 1.00D-07 ErrA1= 9.32D-06 Conv= 1.00D-05
Largest amplitude= 4.66D-02
Time for triples= 19.87 seconds.
T4(CCSD)= -0.40670585D-02
T5(CCSD)= 0.26994830D-04
CCSD(T)= -0.34202574438D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 16:40:48 2019, MaxMem= 33554432 cpu: 24.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
(B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1)
(A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1)
(B2) (A2) (B1) (A1) (A1) (B2)
The electronic state is 2-B1.
Alpha occ. eigenvalues -- -79.96819 -7.50868 -5.41275 -5.39942 -5.39838
Alpha occ. eigenvalues -- -0.85385 -0.52569 -0.43525 -0.36574
Alpha virt. eigenvalues -- 0.03656 0.06995 0.09876 0.09934 0.10276
Alpha virt. eigenvalues -- 0.16565 0.20293 0.20458 0.26016 0.26240
Alpha virt. eigenvalues -- 0.26406 0.39442 0.39969 0.47400 0.47859
Alpha virt. eigenvalues -- 0.47975 0.48609 0.54361 0.57175 0.71265
Alpha virt. eigenvalues -- 0.76126 0.80491 0.82017 0.86523 0.87247
Alpha virt. eigenvalues -- 0.87834 0.99736 1.08062 1.24575 1.29837
Alpha virt. eigenvalues -- 1.79835 1.87319 1.91960 2.00017 2.29464
Alpha virt. eigenvalues -- 2.32167
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -79.96819 -7.50868 -5.41275 -5.39942 -5.39838
1 1 P 1S 1.00108 -0.26996 0.00000 -0.00195 0.00000
2 2S -0.00374 1.03668 0.00000 0.00711 0.00000
3 3S 0.00116 0.04192 0.00000 -0.00207 0.00000
4 4S -0.00328 -0.06701 0.00000 0.00270 0.00000
5 5S -0.00024 -0.00252 0.00000 0.00110 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99429
7 6PY 0.00000 0.00000 0.99430 0.00000 0.00000
8 6PZ -0.00006 -0.00633 0.00000 0.99462 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.01844
10 7PY 0.00000 0.00000 0.01859 0.00000 0.00000
11 7PZ -0.00004 -0.00228 0.00000 0.01729 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00332
13 8PY 0.00000 0.00000 -0.00624 0.00000 0.00000
14 8PZ 0.00132 0.02577 0.00000 -0.00433 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00079
16 9PY 0.00000 0.00000 0.00090 0.00000 0.00000
17 9PZ 0.00005 0.00070 0.00000 0.00015 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.00062 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00048
20 10D-1 0.00000 0.00000 -0.00093 0.00000 0.00000
21 10D+2 0.00000 -0.00004 0.00000 0.00011 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00019 -0.00372 0.00000 0.00120 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00070
25 11D-1 0.00000 0.00000 0.00197 0.00000 0.00000
26 11D+2 0.00024 0.00453 0.00000 -0.00020 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00003 -0.00023 0.00010 -0.00038 0.00000
29 2S 0.00157 0.02978 0.00375 -0.00190 0.00000
30 3S 0.00003 -0.00003 -0.00110 -0.00008 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000 -0.00013
32 4PY 0.00004 0.00048 -0.00008 0.00009 0.00000
33 4PZ -0.00004 -0.00056 0.00002 -0.00028 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00056
35 5PY -0.00043 -0.00792 0.00005 0.00038 0.00000
36 5PZ 0.00036 0.00633 0.00056 0.00047 0.00000
37 3 H 1S -0.00003 -0.00023 -0.00010 -0.00038 0.00000
38 2S 0.00157 0.02978 -0.00375 -0.00190 0.00000
39 3S 0.00003 -0.00003 0.00110 -0.00008 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00000 -0.00013
41 4PY -0.00004 -0.00048 -0.00008 -0.00009 0.00000
42 4PZ -0.00004 -0.00056 -0.00002 -0.00028 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00056
44 5PY 0.00043 0.00792 0.00005 -0.00038 0.00000
45 5PZ 0.00036 0.00633 -0.00056 0.00047 0.00000
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
Eigenvalues -- -0.85385 -0.52569 -0.43525 -0.36574 0.03656
1 1 P 1S 0.06289 0.00000 0.03241 0.00000 0.01224
2 2S -0.24279 0.00000 -0.12760 0.00000 -0.05361
3 3S 0.42862 0.00000 0.23711 0.00000 0.08307
4 4S 0.39871 0.00000 0.40892 0.00000 0.68196
5 5S -0.00048 0.00000 0.06798 0.00000 2.87973
6 6PX 0.00000 0.00000 0.00000 -0.23540 0.00000
7 6PY 0.00000 -0.17189 0.00000 0.00000 0.00000
8 6PZ 0.04984 0.00000 -0.18906 0.00000 0.02246
9 7PX 0.00000 0.00000 0.00000 0.54238 0.00000
10 7PY 0.00000 0.36313 0.00000 0.00000 0.00000
11 7PZ -0.08916 0.00000 0.41607 0.00000 -0.04791
12 8PX 0.00000 0.00000 0.00000 0.55848 0.00000
13 8PY 0.00000 0.29651 0.00000 0.00000 0.00000
14 8PZ -0.04978 0.00000 0.32203 0.00000 -0.56588
15 9PX 0.00000 0.00000 0.00000 0.05032 0.00000
16 9PY 0.00000 -0.01243 0.00000 0.00000 0.00000
17 9PZ 0.00174 0.00000 0.01893 0.00000 -0.89508
18 10D 0 0.00977 0.00000 -0.02545 0.00000 -0.00332
19 10D+1 0.00000 0.00000 0.00000 -0.01617 0.00000
20 10D-1 0.00000 -0.09655 0.00000 0.00000 0.00000
21 10D+2 -0.01775 0.00000 0.03194 0.00000 0.00238
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00484 0.00000 -0.01294 0.00000 0.12068
24 11D+1 0.00000 0.00000 0.00000 -0.02072 0.00000
25 11D-1 0.00000 -0.04561 0.00000 0.00000 0.00000
26 11D+2 -0.00335 0.00000 0.00947 0.00000 -0.11897
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.20726 0.31187 -0.19390 0.00000 0.00406
29 2S 0.02347 0.07666 -0.13943 0.00000 -0.67537
30 3S 0.00395 0.02836 -0.01345 0.00000 -1.73056
31 4PX 0.00000 0.00000 0.00000 0.01312 0.00000
32 4PY -0.01682 -0.00871 0.01058 0.00000 -0.00646
33 4PZ 0.01566 0.01577 -0.00132 0.00000 0.00554
34 5PX 0.00000 0.00000 0.00000 -0.00298 0.00000
35 5PY 0.00568 0.01495 0.00799 0.00000 0.16880
36 5PZ -0.00466 -0.01566 -0.00790 0.00000 -0.11049
37 3 H 1S 0.20726 -0.31187 -0.19390 0.00000 0.00406
38 2S 0.02347 -0.07666 -0.13943 0.00000 -0.67537
39 3S 0.00395 -0.02836 -0.01345 0.00000 -1.73056
40 4PX 0.00000 0.00000 0.00000 0.01312 0.00000
41 4PY 0.01682 -0.00871 -0.01058 0.00000 0.00646
42 4PZ 0.01566 -0.01577 -0.00132 0.00000 0.00554
43 5PX 0.00000 0.00000 0.00000 -0.00298 0.00000
44 5PY -0.00568 0.01495 -0.00799 0.00000 -0.16880
45 5PZ -0.00466 0.01566 -0.00790 0.00000 -0.11049
11 12 13 14 15
(B2)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.06995 0.09876 0.09934 0.10276 0.16565
1 1 P 1S 0.00000 0.00000 -0.00805 0.00000 -0.02584
2 2S 0.00000 0.00000 0.03892 0.00000 0.06097
3 3S 0.00000 0.00000 -0.04848 0.00000 -0.26645
4 4S 0.00000 0.00000 -0.00698 0.00000 1.29021
5 5S 0.00000 0.00000 -0.34890 0.00000 7.38135
6 6PX 0.00000 0.00000 0.00000 0.06604 0.00000
7 6PY 0.04381 0.03437 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.04357 0.00000 -0.03015
9 7PX 0.00000 0.00000 0.00000 -0.11770 0.00000
10 7PY -0.10498 -0.08222 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.08043 0.00000 0.10483
12 8PX 0.00000 0.00000 0.00000 -0.51434 0.00000
13 8PY -0.30098 -0.49688 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.38426 0.00000 -1.87439
15 9PX 0.00000 0.00000 0.00000 1.26099 0.00000
16 9PY -1.20031 -2.48930 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 1.42977 0.00000 -1.75738
18 10D 0 0.00000 0.00000 0.02628 0.00000 -0.00400
19 10D+1 0.00000 0.00000 0.00000 0.01221 0.00000
20 10D-1 0.00300 -0.09048 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.02769 0.00000 -0.00295
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.11085 0.00000 0.37892
24 11D+1 0.00000 0.00000 0.00000 -0.06293 0.00000
25 11D-1 0.08683 0.26217 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.04180 0.00000 -0.36581
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.01181 0.09645 0.03919 0.00000 0.03479
29 2S 0.12081 0.97359 0.16208 0.00000 -2.46955
30 3S 3.37591 2.53574 0.18692 0.00000 -2.45656
31 4PX 0.00000 0.00000 0.00000 0.00562 0.00000
32 4PY 0.00940 -0.00685 -0.00256 0.00000 0.01043
33 4PZ -0.00928 -0.00491 0.01058 0.00000 -0.00619
34 5PX 0.00000 0.00000 0.00000 -0.07301 0.00000
35 5PY -0.10708 -0.04001 0.02457 0.00000 0.63806
36 5PZ 0.08671 0.10830 -0.14208 0.00000 -0.41497
37 3 H 1S 0.01181 -0.09645 0.03919 0.00000 0.03479
38 2S -0.12081 -0.97359 0.16208 0.00000 -2.46955
39 3S -3.37591 -2.53574 0.18692 0.00000 -2.45656
40 4PX 0.00000 0.00000 0.00000 0.00562 0.00000
41 4PY 0.00940 -0.00685 0.00256 0.00000 -0.01043
42 4PZ 0.00928 0.00491 0.01058 0.00000 -0.00619
43 5PX 0.00000 0.00000 0.00000 -0.07301 0.00000
44 5PY -0.10708 -0.04001 -0.02457 0.00000 -0.63806
45 5PZ -0.08671 -0.10830 -0.14208 0.00000 -0.41497
16 17 18 19 20
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 0.20293 0.20458 0.26016 0.26240 0.26406
1 1 P 1S 0.00000 0.01456 -0.00176 0.00000 0.00000
2 2S 0.00000 -0.04733 0.00989 0.00000 0.00000
3 3S 0.00000 0.13130 -0.00796 0.00000 0.00000
4 4S 0.00000 -0.23777 0.04557 0.00000 0.00000
5 5S 0.00000 0.52637 -0.06846 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01627
7 6PY -0.13999 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.09360 -0.02650 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.03681
10 7PY 0.30375 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.19377 0.05316 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.23557
13 8PY -0.39169 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -0.43844 0.30740 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.04593
16 9PY -2.30587 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.01272 0.07562 0.00000 0.00000
18 10D 0 0.00000 -0.01903 0.09195 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.08982
20 10D-1 0.09674 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.09511 0.03083 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.09019 0.00000
23 11D 0 0.00000 -0.16104 0.50538 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.74640
25 11D-1 0.88510 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.45685 0.12813 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.74142 0.00000
28 2 H 1S -0.16738 -0.13065 0.00584 0.00000 0.00000
29 2S 1.12016 -0.43201 0.09971 0.00000 0.00000
30 3S 3.03301 0.08831 -0.03009 0.00000 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00295 -0.00144
32 4PY 0.00688 0.00177 -0.00199 0.00000 0.00000
33 4PZ -0.00035 -0.00854 -0.00169 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 0.21483 -0.21826
35 5PY -0.35959 -0.23139 -0.17303 0.00000 0.00000
36 5PZ 0.50906 0.12719 -0.27676 0.00000 0.00000
37 3 H 1S 0.16738 -0.13065 0.00584 0.00000 0.00000
38 2S -1.12016 -0.43201 0.09971 0.00000 0.00000
39 3S -3.03301 0.08831 -0.03009 0.00000 0.00000
40 4PX 0.00000 0.00000 0.00000 -0.00295 -0.00144
41 4PY 0.00688 -0.00177 0.00199 0.00000 0.00000
42 4PZ 0.00035 -0.00854 -0.00169 0.00000 0.00000
43 5PX 0.00000 0.00000 0.00000 -0.21483 -0.21826
44 5PY -0.35959 0.23139 0.17303 0.00000 0.00000
45 5PZ -0.50906 0.12719 -0.27676 0.00000 0.00000
21 22 23 24 25
(A1)--V (B2)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 0.39442 0.39969 0.47400 0.47859 0.47975
1 1 P 1S 0.00695 0.00000 0.00000 -0.00377 0.00000
2 2S -0.12320 0.00000 0.00000 -0.04809 0.00000
3 3S -0.10948 0.00000 0.00000 -0.13940 0.00000
4 4S 2.14987 0.00000 0.00000 1.39113 0.00000
5 5S 4.83763 0.00000 0.00000 1.71663 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.07295 -0.02459 0.00000 0.00000
8 6PZ 0.07738 0.00000 0.00000 0.05238 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.14251 0.08124 0.00000 0.00000
11 7PZ -0.16247 0.00000 0.00000 -0.12382 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -3.04205 -0.34840 0.00000 0.00000
14 8PZ -2.23315 0.00000 0.00000 -2.09522 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.97583 0.14338 0.00000 0.00000
17 9PZ -1.41884 0.00000 0.00000 -0.79625 0.00000
18 10D 0 0.03775 0.00000 0.00000 0.01348 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.11506 -0.04696 0.00000 0.00000
21 10D+2 -0.05443 0.00000 0.00000 -0.06813 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02042
23 11D 0 0.70766 0.00000 0.00000 2.11952 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 2.31715 0.81250 0.00000 0.00000
26 11D+2 -1.34625 0.00000 0.00000 0.85335 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.43840
28 2 H 1S 0.00216 -0.12717 0.09342 0.10520 0.00000
29 2S -3.50958 4.38752 1.34541 -1.55782 0.00000
30 3S -1.08978 0.06290 0.10983 -0.40528 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000 0.02756
32 4PY 0.00863 -0.01133 0.02538 -0.01101 0.00000
33 4PZ -0.00744 0.00483 0.01794 -0.02245 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 -1.43284
35 5PY 0.15055 -0.02051 -1.23482 1.33497 0.00000
36 5PZ -0.08773 0.44822 -0.63375 1.02810 0.00000
37 3 H 1S 0.00216 0.12717 -0.09342 0.10520 0.00000
38 2S -3.50958 -4.38752 -1.34541 -1.55782 0.00000
39 3S -1.08978 -0.06290 -0.10983 -0.40528 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00000 -0.02756
41 4PY -0.00863 -0.01133 0.02538 0.01101 0.00000
42 4PZ -0.00744 -0.00483 -0.01794 -0.02245 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 1.43284
44 5PY -0.15055 -0.02051 -1.23482 -1.33497 0.00000
45 5PZ -0.08773 -0.44822 0.63375 1.02810 0.00000
26 27 28 29 30
(B1)--V (A1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 0.48609 0.54361 0.57175 0.71265 0.76126
1 1 P 1S 0.00000 0.03053 0.00000 0.00000 -0.01292
2 2S 0.00000 -0.35015 0.00000 0.00000 -0.01131
3 3S 0.00000 -0.13224 0.00000 0.00000 -0.23352
4 4S 0.00000 12.52343 0.00000 0.00000 -1.77470
5 5S 0.00000 5.69851 0.00000 0.00000 -2.03203
6 6PX 0.06805 0.00000 0.00000 0.30066 0.00000
7 6PY 0.00000 0.00000 0.07369 0.00000 0.00000
8 6PZ 0.00000 -0.01201 0.00000 0.00000 0.21198
9 7PX -0.17871 0.00000 0.00000 -1.36801 0.00000
10 7PY 0.00000 0.00000 -0.08191 0.00000 0.00000
11 7PZ 0.00000 0.13309 0.00000 0.00000 -0.87913
12 8PX -1.48935 0.00000 0.00000 2.16408 0.00000
13 8PY 0.00000 0.00000 -11.40344 0.00000 0.00000
14 8PZ 0.00000 -7.76833 0.00000 0.00000 2.32874
15 9PX -0.40725 0.00000 0.00000 -0.47420 0.00000
16 9PY 0.00000 0.00000 -1.35333 0.00000 0.00000
17 9PZ 0.00000 -0.75524 0.00000 0.00000 0.20232
18 10D 0 0.00000 -0.02543 0.00000 0.00000 -0.21818
19 10D+1 -0.00739 0.00000 0.00000 0.04013 0.00000
20 10D-1 0.00000 0.00000 -0.18937 0.00000 0.00000
21 10D+2 0.00000 0.04907 0.00000 0.00000 0.66602
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 1.14044 0.00000 0.00000 -0.08952
24 11D+1 1.52800 0.00000 0.00000 -0.51022 0.00000
25 11D-1 0.00000 0.00000 4.98970 0.00000 0.00000
26 11D+2 0.00000 -1.35744 0.00000 0.00000 -0.17027
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.16558 0.26382 0.00000 -0.44264
29 2S 0.00000 -8.69140 12.88563 0.00000 2.35279
30 3S 0.00000 -1.42666 1.63129 0.00000 0.35386
31 4PX -0.03433 0.00000 0.00000 -0.03201 0.00000
32 4PY 0.00000 -0.01250 0.01939 0.00000 -0.07955
33 4PZ 0.00000 0.02152 -0.03038 0.00000 0.01983
34 5PX 1.60671 0.00000 0.00000 -0.53350 0.00000
35 5PY 0.00000 2.74675 -2.81400 0.00000 -0.38995
36 5PZ 0.00000 -2.23111 3.60582 0.00000 0.30477
37 3 H 1S 0.00000 -0.16558 -0.26382 0.00000 -0.44264
38 2S 0.00000 -8.69140 -12.88563 0.00000 2.35279
39 3S 0.00000 -1.42666 -1.63129 0.00000 0.35386
40 4PX -0.03433 0.00000 0.00000 -0.03201 0.00000
41 4PY 0.00000 0.01250 0.01939 0.00000 0.07955
42 4PZ 0.00000 0.02152 0.03038 0.00000 0.01983
43 5PX 1.60671 0.00000 0.00000 -0.53350 0.00000
44 5PY 0.00000 -2.74675 -2.81400 0.00000 0.38995
45 5PZ 0.00000 -2.23111 -3.60582 0.00000 0.30477
31 32 33 34 35
(A1)--V (B2)--V (A2)--V (A1)--V (B1)--V
Eigenvalues -- 0.80491 0.82017 0.86523 0.87247 0.87834
1 1 P 1S -0.00109 0.00000 0.00000 -0.00193 0.00000
2 2S -0.01572 0.00000 0.00000 -0.01666 0.00000
3 3S -0.03832 0.00000 0.00000 -0.05653 0.00000
4 4S 4.12073 0.00000 0.00000 1.11174 0.00000
5 5S 0.64017 0.00000 0.00000 0.00414 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01814
7 6PY 0.00000 0.27648 0.00000 0.00000 0.00000
8 6PZ 0.20166 0.00000 0.00000 0.00872 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.06342
10 7PY 0.00000 -1.38898 0.00000 0.00000 0.00000
11 7PZ -1.06514 0.00000 0.00000 -0.09658 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.01642
13 8PY 0.00000 2.60641 0.00000 0.00000 0.00000
14 8PZ 0.12594 0.00000 0.00000 -0.10545 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.01378
16 9PY 0.00000 -0.62187 0.00000 0.00000 0.00000
17 9PZ -0.29223 0.00000 0.00000 0.01338 0.00000
18 10D 0 0.00474 0.00000 0.00000 1.08404 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.17026
20 10D-1 0.00000 0.05298 0.00000 0.00000 0.00000
21 10D+2 -0.37882 0.00000 0.00000 0.35521 0.00000
22 10D-2 0.00000 0.00000 1.16656 0.00000 0.00000
23 11D 0 -0.83277 0.00000 0.00000 -0.94758 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.78093
25 11D-1 0.00000 -0.99548 0.00000 0.00000 0.00000
26 11D+2 -0.15686 0.00000 0.00000 -0.36980 0.00000
27 11D-2 0.00000 0.00000 -0.75304 0.00000 0.00000
28 2 H 1S 0.47764 -0.25192 0.00000 0.11060 0.00000
29 2S -2.34961 -0.75949 0.00000 -0.58609 0.00000
30 3S -0.23374 0.85404 0.00000 0.00212 0.00000
31 4PX 0.00000 0.00000 0.07940 0.00000 -0.07204
32 4PY -0.01357 0.04873 0.00000 -0.06170 0.00000
33 4PZ 0.03841 -0.06452 0.00000 -0.07517 0.00000
34 5PX 0.00000 0.00000 -0.00161 0.00000 -0.03076
35 5PY 0.53292 -0.78928 0.00000 0.10534 0.00000
36 5PZ -1.54191 0.02182 0.00000 -0.37882 0.00000
37 3 H 1S 0.47764 0.25192 0.00000 0.11060 0.00000
38 2S -2.34961 0.75949 0.00000 -0.58609 0.00000
39 3S -0.23374 -0.85404 0.00000 0.00212 0.00000
40 4PX 0.00000 0.00000 -0.07940 0.00000 -0.07204
41 4PY 0.01357 0.04873 0.00000 0.06170 0.00000
42 4PZ 0.03841 0.06452 0.00000 -0.07517 0.00000
43 5PX 0.00000 0.00000 0.00161 0.00000 -0.03076
44 5PY -0.53292 -0.78928 0.00000 -0.10534 0.00000
45 5PZ -1.54191 -0.02182 0.00000 -0.37882 0.00000
36 37 38 39 40
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 0.99736 1.08062 1.24575 1.29837 1.79835
1 1 P 1S 0.00000 -0.06377 0.00000 -0.13346 0.00000
2 2S 0.00000 -0.38860 0.00000 -1.03847 0.00000
3 3S 0.00000 -1.65801 0.00000 -3.88226 0.00000
4 4S 0.00000 9.74623 0.00000 20.93562 0.00000
5 5S 0.00000 3.46771 0.00000 2.20965 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.10101 0.00000 -0.06148 0.00000 0.00383
8 6PZ 0.00000 -0.08809 0.00000 0.01461 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.46669 0.00000 0.19786 0.00000 0.04351
11 7PZ 0.00000 0.36905 0.00000 0.06147 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -14.29482 0.00000 -1.46087 0.00000 -0.92610
14 8PZ 0.00000 -4.95005 0.00000 -9.59245 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -0.19194 0.00000 -0.37261 0.00000 0.13165
17 9PZ 0.00000 -0.87153 0.00000 -0.29673 0.00000
18 10D 0 0.00000 -0.32249 0.00000 0.23017 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.99702 0.00000 -1.03823 0.00000 -0.08950
21 10D+2 0.00000 0.68695 0.00000 -0.68985 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.77243 0.00000 1.38742 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 4.43365 0.00000 1.04648 0.00000 0.47778
26 11D+2 0.00000 -1.40775 0.00000 -1.29771 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.56742 0.77087 -0.95876 -0.45682 -0.04637
29 2S 16.98031 -6.72290 2.82198 -10.70921 1.40368
30 3S -0.04554 -0.67843 0.01296 -0.33192 -0.02321
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.04511 0.09616 -0.04625 0.03310 0.67871
33 4PZ 0.07285 -0.05972 0.10238 -0.09766 0.45463
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -4.29900 1.31930 -0.50880 3.13974 -0.82192
36 5PZ 4.32019 -1.23359 0.26388 -2.38223 -0.06025
37 3 H 1S 0.56742 0.77087 0.95876 -0.45682 0.04637
38 2S -16.98031 -6.72290 -2.82198 -10.70921 -1.40368
39 3S 0.04554 -0.67843 -0.01296 -0.33192 0.02321
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.04511 -0.09616 -0.04625 -0.03310 0.67871
42 4PZ -0.07285 -0.05972 -0.10238 -0.09766 -0.45463
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -4.29900 -1.31930 -0.50880 -3.13974 -0.82192
45 5PZ -4.32019 -1.23359 -0.26388 -2.38223 0.06025
41 42 43 44 45
(A2)--V (B1)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.87319 1.91960 2.00017 2.29464 2.32167
1 1 P 1S 0.00000 0.00000 -0.02827 0.03560 0.00000
2 2S 0.00000 0.00000 -0.13255 -0.07717 0.00000
3 3S 0.00000 0.00000 -0.69332 0.49552 0.00000
4 4S 0.00000 0.00000 3.22046 -0.07175 0.00000
5 5S 0.00000 0.00000 0.40983 -0.24466 0.00000
6 6PX 0.00000 0.05110 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.18884
8 6PZ 0.00000 0.00000 -0.00923 0.15985 0.00000
9 7PX 0.00000 -0.19018 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.96483
11 7PZ 0.00000 0.00000 0.12195 -0.80147 0.00000
12 8PX 0.00000 0.50066 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.17528
14 8PZ 0.00000 0.00000 -1.23206 0.16282 0.00000
15 9PX 0.00000 0.16672 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.39024
17 9PZ 0.00000 0.00000 0.09865 0.01491 0.00000
18 10D 0 0.00000 0.00000 0.43422 0.39249 0.00000
19 10D+1 0.00000 0.39775 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.09148
21 10D+2 0.00000 0.00000 0.32275 -0.37356 0.00000
22 10D-2 -0.41265 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.26526 -0.13762 0.00000
24 11D+1 0.00000 -0.44266 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.71968
26 11D+2 0.00000 0.00000 -0.52906 0.02505 0.00000
27 11D-2 0.45713 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 0.00778 -0.37966 -0.56751
29 2S 0.00000 0.00000 -1.64419 -0.01338 1.32770
30 3S 0.00000 0.00000 -0.08248 0.14095 0.56498
31 4PX 0.83799 0.84484 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00000 0.37177 0.90003 0.63107
33 4PZ 0.00000 0.00000 0.78529 -0.44845 -0.86252
34 5PX -0.65061 -0.65324 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00000 0.13385 -0.31382 -0.35562
36 5PZ 0.00000 0.00000 -0.87465 0.09144 0.53720
37 3 H 1S 0.00000 0.00000 0.00778 -0.37966 0.56751
38 2S 0.00000 0.00000 -1.64419 -0.01338 -1.32770
39 3S 0.00000 0.00000 -0.08248 0.14095 -0.56498
40 4PX -0.83799 0.84484 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00000 -0.37177 -0.90003 0.63107
42 4PZ 0.00000 0.00000 0.78529 -0.44845 0.86252
43 5PX 0.65061 -0.65324 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00000 -0.13385 0.31382 -0.35562
45 5PZ 0.00000 0.00000 -0.87465 0.09144 -0.53720
Alpha Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08005
2 2S -0.30302 1.15000
3 3S 0.02449 -0.09088 0.24169
4 4S 0.05313 -0.21841 0.26503 0.33069
5 5S 0.00261 -0.01116 0.01580 0.02778 0.00463
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 -0.00328 0.01253 -0.02579 -0.05433 -0.01177
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14 8PZ 0.00168 -0.00233 0.05611 0.11010 0.02184
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00059 -0.00211 0.00526 0.00839 0.00128
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 -0.00089 0.00430 0.00100 0.00223 0.00063
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328
29 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957
30 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00081 0.00323 -0.00468 -0.00241 0.00073
33 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00232 -0.01061 0.00400 0.00607 0.00056
36 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055
37 3 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328
38 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957
39 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00081 -0.00323 0.00468 0.00241 -0.00073
42 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00232 0.01061 -0.00400 -0.00607 -0.00056
45 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055
6 7 8 9 10
6 6PX 1.04403
7 6PY 0.00000 1.01818
8 6PZ 0.00000 0.00000 1.02754
9 7PX -0.10934 0.00000 0.00000 0.29452
10 7PY 0.00000 -0.04393 0.00000 0.00000 0.13221
11 7PZ 0.00000 0.00000 -0.06590 0.00000 0.00000
12 8PX -0.13477 0.00000 0.00000 0.30285 0.00000
13 8PY 0.00000 -0.05717 0.00000 0.00000 0.10755
14 8PZ 0.00000 0.00000 -0.06784 0.00000 0.00000
15 9PX -0.01106 0.00000 0.00000 0.02731 0.00000
16 9PY 0.00000 0.00303 0.00000 0.00000 -0.00450
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26 11D+2 0.00000 0.00000 -0.00218 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.05350 0.04661 0.00000 0.11325
29 2S 0.00000 -0.00945 0.02545 0.00000 0.02791
30 3S 0.00000 -0.00597 0.00266 0.00000 0.01028
31 4PX -0.00322 0.00000 0.00000 0.00711 0.00000
32 4PY 0.00000 0.00142 -0.00276 0.00000 -0.00316
33 4PZ 0.00000 -0.00269 0.00075 0.00000 0.00573
34 5PX 0.00126 0.00000 0.00000 -0.00161 0.00000
35 5PY 0.00000 -0.00252 -0.00080 0.00000 0.00543
36 5PZ 0.00000 0.00325 0.00169 0.00000 -0.00568
37 3 H 1S 0.00000 0.05350 0.04661 0.00000 -0.11325
38 2S 0.00000 0.00945 0.02545 0.00000 -0.02791
39 3S 0.00000 0.00597 0.00266 0.00000 -0.01028
40 4PX -0.00322 0.00000 0.00000 0.00711 0.00000
41 4PY 0.00000 0.00142 0.00276 0.00000 -0.00316
42 4PZ 0.00000 0.00269 0.00075 0.00000 -0.00573
43 5PX 0.00126 0.00000 0.00000 -0.00161 0.00000
44 5PY 0.00000 -0.00252 0.00080 0.00000 0.00543
45 5PZ 0.00000 -0.00325 0.00169 0.00000 0.00568
11 12 13 14 15
11 7PZ 0.18136
12 8PX 0.00000 0.31191
13 8PY 0.00000 0.00000 0.08796
14 8PZ 0.13829 0.00000 0.00000 0.10686
15 9PX 0.00000 0.02810 0.00000 0.00000 0.00253
16 9PY 0.00000 0.00000 -0.00369 0.00000 0.00000
17 9PZ 0.00772 0.00000 0.00000 0.00603 0.00000
18 10D 0 -0.01147 0.00000 0.00000 -0.00868 0.00000
19 10D+1 0.00000 -0.00903 0.00000 0.00000 -0.00081
20 10D-1 0.00000 0.00000 -0.02862 0.00000 0.00000
21 10D+2 0.01487 0.00000 0.00000 0.01117 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00579 0.00000 0.00000 -0.00451 0.00000
24 11D+1 0.00000 -0.01157 0.00000 0.00000 -0.00104
25 11D-1 0.00000 0.00000 -0.01354 0.00000 0.00000
26 11D+2 0.00422 0.00000 0.00000 0.00333 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.09916 0.00000 0.09247 -0.07276 0.00000
29 2S -0.06020 0.00000 0.02271 -0.04529 0.00000
30 3S -0.00595 0.00000 0.00842 -0.00453 0.00000
31 4PX 0.00000 0.00733 0.00000 0.00000 0.00066
32 4PY 0.00590 0.00000 -0.00258 0.00426 0.00000
33 4PZ -0.00195 0.00000 0.00468 -0.00122 0.00000
34 5PX 0.00000 -0.00167 0.00000 0.00000 -0.00015
35 5PY 0.00284 0.00000 0.00443 0.00209 0.00000
36 5PZ -0.00288 0.00000 -0.00465 -0.00215 0.00000
37 3 H 1S -0.09916 0.00000 -0.09247 -0.07276 0.00000
38 2S -0.06020 0.00000 -0.02271 -0.04529 0.00000
39 3S -0.00595 0.00000 -0.00842 -0.00453 0.00000
40 4PX 0.00000 0.00733 0.00000 0.00000 0.00066
41 4PY -0.00590 0.00000 -0.00258 -0.00426 0.00000
42 4PZ -0.00195 0.00000 -0.00468 -0.00122 0.00000
43 5PX 0.00000 -0.00167 0.00000 0.00000 -0.00015
44 5PY -0.00284 0.00000 0.00443 -0.00209 0.00000
45 5PZ -0.00288 0.00000 0.00465 -0.00215 0.00000
16 17 18 19 20
16 9PY 0.00016
17 9PZ 0.00000 0.00036
18 10D 0 0.00000 -0.00046 0.00074
19 10D+1 0.00000 0.00000 0.00000 0.00026
20 10D-1 0.00120 0.00000 0.00000 0.00000 0.00932
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24 11D+1 0.00000 0.00000 0.00000 0.00033 0.00000
25 11D-1 0.00057 0.00000 0.00000 0.00000 0.00440
26 11D+2 0.00000 0.00018 -0.00027 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00388 -0.00331 0.00696 0.00000 -0.03011
29 2S -0.00095 -0.00258 0.00378 0.00000 -0.00740
30 3S -0.00035 -0.00025 0.00038 0.00000 -0.00274
31 4PX 0.00000 0.00000 0.00000 -0.00021 0.00000
32 4PY 0.00011 0.00017 -0.00043 0.00000 0.00084
33 4PZ -0.00020 0.00000 0.00019 0.00000 -0.00152
34 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
35 5PY -0.00019 0.00016 -0.00015 0.00000 -0.00144
36 5PZ 0.00020 -0.00015 0.00016 0.00000 0.00151
37 3 H 1S 0.00388 -0.00331 0.00696 0.00000 0.03011
38 2S 0.00095 -0.00258 0.00378 0.00000 0.00740
39 3S 0.00035 -0.00025 0.00038 0.00000 0.00274
40 4PX 0.00000 0.00000 0.00000 -0.00021 0.00000
41 4PY 0.00011 -0.00017 0.00043 0.00000 0.00084
42 4PZ 0.00020 0.00000 0.00019 0.00000 0.00152
43 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
44 5PY -0.00019 -0.00016 0.00015 0.00000 -0.00144
45 5PZ -0.00020 -0.00015 0.00016 0.00000 -0.00151
21 22 23 24 25
21 10D+2 0.00133
22 10D-2 0.00000 0.00000
23 11D 0 -0.00050 0.00000 0.00021
24 11D+1 0.00000 0.00000 0.00000 0.00043
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00208
26 11D+2 0.00036 0.00000 -0.00016 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00987 0.00000 0.00351 0.00000 -0.01423
29 2S -0.00487 0.00000 0.00180 0.00000 -0.00349
30 3S -0.00050 0.00000 0.00019 0.00000 -0.00130
31 4PX 0.00000 0.00000 0.00000 -0.00027 0.00000
32 4PY 0.00064 0.00000 -0.00022 0.00000 0.00040
33 4PZ -0.00032 0.00000 0.00009 0.00000 -0.00072
34 5PX 0.00000 0.00000 0.00000 0.00006 0.00000
35 5PY 0.00015 0.00000 -0.00005 0.00000 -0.00068
36 5PZ -0.00017 0.00000 0.00006 0.00000 0.00072
37 3 H 1S -0.00987 0.00000 0.00351 0.00000 0.01423
38 2S -0.00487 0.00000 0.00180 0.00000 0.00349
39 3S -0.00050 0.00000 0.00019 0.00000 0.00130
40 4PX 0.00000 0.00000 0.00000 -0.00027 0.00000
41 4PY -0.00064 0.00000 0.00022 0.00000 0.00040
42 4PZ -0.00032 0.00000 0.00009 0.00000 0.00072
43 5PX 0.00000 0.00000 0.00000 0.00006 0.00000
44 5PY -0.00015 0.00000 0.00005 0.00000 -0.00068
45 5PZ -0.00017 0.00000 0.00006 0.00000 -0.00072
26 27 28 29 30
26 11D+2 0.00012
27 11D-2 0.00000 0.00000
28 2 H 1S -0.00253 0.00000 0.17781
29 2S -0.00126 0.00000 0.05580 0.02677
30 3S -0.00014 0.00000 0.01227 0.00414 0.00100
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00016 0.00000 -0.00825 -0.00252 -0.00046
33 4PZ -0.00007 0.00000 0.00842 0.00174 0.00053
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00002 0.00000 0.00429 -0.00007 0.00034
36 5PZ -0.00003 0.00000 -0.00432 -0.00002 -0.00036
37 3 H 1S -0.00253 0.00000 -0.01671 0.00798 -0.00542
38 2S -0.00126 0.00000 0.00798 0.01499 -0.00020
39 3S -0.00014 0.00000 -0.00542 -0.00020 -0.00061
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00016 0.00000 0.00282 0.00119 -0.00004
42 4PZ -0.00007 0.00000 -0.00142 -0.00067 -0.00037
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00002 0.00000 0.00503 0.00236 0.00051
45 5PZ -0.00003 0.00000 0.00545 0.00238 0.00053
31 32 33 34 35
31 4PX 0.00017
32 4PY 0.00000 0.00047
33 4PZ 0.00000 -0.00041 0.00050
34 5PX -0.00004 0.00000 0.00000 0.00001
35 5PY 0.00000 -0.00014 0.00032 0.00000 0.00038
36 5PZ 0.00000 0.00013 -0.00031 0.00000 -0.00037
37 3 H 1S 0.00000 -0.00282 -0.00142 0.00000 -0.00503
38 2S 0.00000 -0.00119 -0.00067 0.00000 -0.00236
39 3S 0.00000 0.00004 -0.00037 0.00000 -0.00051
40 4PX 0.00017 0.00000 0.00000 -0.00004 0.00000
41 4PY 0.00000 -0.00032 0.00014 0.00000 -0.00012
42 4PZ 0.00000 -0.00014 0.00000 0.00000 -0.00015
43 5PX -0.00004 0.00000 0.00000 0.00001 0.00000
44 5PY 0.00000 -0.00012 0.00015 0.00000 0.00006
45 5PZ 0.00000 -0.00014 0.00018 0.00000 0.00009
36 37 38 39 40
36 5PZ 0.00037
37 3 H 1S 0.00545 0.17781
38 2S 0.00238 0.05580 0.02677
39 3S 0.00053 0.01227 0.00414 0.00100
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00017
41 4PY 0.00014 0.00825 0.00252 0.00046 0.00000
42 4PZ 0.00018 0.00842 0.00174 0.00053 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004
44 5PY -0.00009 -0.00429 0.00007 -0.00034 0.00000
45 5PZ -0.00012 -0.00432 -0.00002 -0.00036 0.00000
41 42 43 44 45
41 4PY 0.00047
42 4PZ 0.00041 0.00050
43 5PX 0.00000 0.00000 0.00001
44 5PY -0.00014 -0.00032 0.00000 0.00038
45 5PZ -0.00013 -0.00031 0.00000 0.00037 0.00037
Beta Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08005
2 2S -0.30302 1.15000
3 3S 0.02449 -0.09088 0.24169
4 4S 0.05313 -0.21841 0.26503 0.33069
5 5S 0.00261 -0.01116 0.01580 0.02778 0.00463
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 -0.00328 0.01253 -0.02579 -0.05433 -0.01177
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 0.00842 -0.03369 0.06031 0.13479 0.02835
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 0.00168 -0.00233 0.05611 0.11010 0.02184
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 0.00059 -0.00211 0.00526 0.00839 0.00128
18 10D 0 -0.00021 0.00087 -0.00185 -0.00652 -0.00174
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 -0.00007 0.00020 -0.00004 0.00599 0.00218
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00070 -0.00337 -0.00115 -0.00311 -0.00087
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 -0.00089 0.00430 0.00100 0.00223 0.00063
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328
29 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957
30 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00081 0.00323 -0.00468 -0.00241 0.00073
33 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00232 -0.01061 0.00400 0.00607 0.00056
36 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055
37 3 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328
38 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957
39 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00081 -0.00323 0.00468 0.00241 -0.00073
42 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00232 0.01061 -0.00400 -0.00607 -0.00056
45 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055
6 7 8 9 10
6 6PX 0.98861
7 6PY 0.00000 1.01818
8 6PZ 0.00000 0.00000 1.02754
9 7PX 0.01833 0.00000 0.00000 0.00034
10 7PY 0.00000 -0.04393 0.00000 0.00000 0.13221
11 7PZ 0.00000 0.00000 -0.06590 0.00000 0.00000
12 8PX -0.00330 0.00000 0.00000 -0.00006 0.00000
13 8PY 0.00000 -0.05717 0.00000 0.00000 0.10755
14 8PZ 0.00000 0.00000 -0.06784 0.00000 0.00000
15 9PX 0.00079 0.00000 0.00000 0.00001 0.00000
16 9PY 0.00000 0.00303 0.00000 0.00000 -0.00450
17 9PZ 0.00000 0.00000 -0.00335 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00468 0.00000 0.00000
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20 10D-1 0.00000 0.01567 0.00000 0.00000 -0.03508
21 10D+2 0.00000 0.00000 -0.00682 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00391 0.00000 0.00000
24 11D+1 0.00070 0.00000 0.00000 0.00001 0.00000
25 11D-1 0.00000 0.00980 0.00000 0.00000 -0.01653
26 11D+2 0.00000 0.00000 -0.00218 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.05350 0.04661 0.00000 0.11325
29 2S 0.00000 -0.00945 0.02545 0.00000 0.02791
30 3S 0.00000 -0.00597 0.00266 0.00000 0.01028
31 4PX -0.00013 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00142 -0.00276 0.00000 -0.00316
33 4PZ 0.00000 -0.00269 0.00075 0.00000 0.00573
34 5PX 0.00056 0.00000 0.00000 0.00001 0.00000
35 5PY 0.00000 -0.00252 -0.00080 0.00000 0.00543
36 5PZ 0.00000 0.00325 0.00169 0.00000 -0.00568
37 3 H 1S 0.00000 0.05350 0.04661 0.00000 -0.11325
38 2S 0.00000 0.00945 0.02545 0.00000 -0.02791
39 3S 0.00000 0.00597 0.00266 0.00000 -0.01028
40 4PX -0.00013 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00142 0.00276 0.00000 -0.00316
42 4PZ 0.00000 0.00269 0.00075 0.00000 -0.00573
43 5PX 0.00056 0.00000 0.00000 0.00001 0.00000
44 5PY 0.00000 -0.00252 0.00080 0.00000 0.00543
45 5PZ 0.00000 -0.00325 0.00169 0.00000 0.00568
11 12 13 14 15
11 7PZ 0.18136
12 8PX 0.00000 0.00001
13 8PY 0.00000 0.00000 0.08796
14 8PZ 0.13829 0.00000 0.00000 0.10686
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00369 0.00000 0.00000
17 9PZ 0.00772 0.00000 0.00000 0.00603 0.00000
18 10D 0 -0.01147 0.00000 0.00000 -0.00868 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 -0.00579 0.00000 0.00000 -0.00451 0.00000
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25 11D-1 0.00000 0.00000 -0.01354 0.00000 0.00000
26 11D+2 0.00422 0.00000 0.00000 0.00333 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.09916 0.00000 0.09247 -0.07276 0.00000
29 2S -0.06020 0.00000 0.02271 -0.04529 0.00000
30 3S -0.00595 0.00000 0.00842 -0.00453 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00590 0.00000 -0.00258 0.00426 0.00000
33 4PZ -0.00195 0.00000 0.00468 -0.00122 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00284 0.00000 0.00443 0.00209 0.00000
36 5PZ -0.00288 0.00000 -0.00465 -0.00215 0.00000
37 3 H 1S -0.09916 0.00000 -0.09247 -0.07276 0.00000
38 2S -0.06020 0.00000 -0.02271 -0.04529 0.00000
39 3S -0.00595 0.00000 -0.00842 -0.00453 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00590 0.00000 -0.00258 -0.00426 0.00000
42 4PZ -0.00195 0.00000 -0.00468 -0.00122 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00284 0.00000 0.00443 -0.00209 0.00000
45 5PZ -0.00288 0.00000 0.00465 -0.00215 0.00000
16 17 18 19 20
16 9PY 0.00016
17 9PZ 0.00000 0.00036
18 10D 0 0.00000 -0.00046 0.00074
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00120 0.00000 0.00000 0.00000 0.00932
21 10D+2 0.00000 0.00057 -0.00099 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00024 0.00038 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00057 0.00000 0.00000 0.00000 0.00440
26 11D+2 0.00000 0.00018 -0.00027 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00388 -0.00331 0.00696 0.00000 -0.03011
29 2S -0.00095 -0.00258 0.00378 0.00000 -0.00740
30 3S -0.00035 -0.00025 0.00038 0.00000 -0.00274
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00011 0.00017 -0.00043 0.00000 0.00084
33 4PZ -0.00020 0.00000 0.00019 0.00000 -0.00152
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00019 0.00016 -0.00015 0.00000 -0.00144
36 5PZ 0.00020 -0.00015 0.00016 0.00000 0.00151
37 3 H 1S 0.00388 -0.00331 0.00696 0.00000 0.03011
38 2S 0.00095 -0.00258 0.00378 0.00000 0.00740
39 3S 0.00035 -0.00025 0.00038 0.00000 0.00274
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00011 -0.00017 0.00043 0.00000 0.00084
42 4PZ 0.00020 0.00000 0.00019 0.00000 0.00152
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00019 -0.00016 0.00015 0.00000 -0.00144
45 5PZ -0.00020 -0.00015 0.00016 0.00000 -0.00151
21 22 23 24 25
21 10D+2 0.00133
22 10D-2 0.00000 0.00000
23 11D 0 -0.00050 0.00000 0.00021
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00208
26 11D+2 0.00036 0.00000 -0.00016 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00987 0.00000 0.00351 0.00000 -0.01423
29 2S -0.00487 0.00000 0.00180 0.00000 -0.00349
30 3S -0.00050 0.00000 0.00019 0.00000 -0.00130
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00064 0.00000 -0.00022 0.00000 0.00040
33 4PZ -0.00032 0.00000 0.00009 0.00000 -0.00072
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00015 0.00000 -0.00005 0.00000 -0.00068
36 5PZ -0.00017 0.00000 0.00006 0.00000 0.00072
37 3 H 1S -0.00987 0.00000 0.00351 0.00000 0.01423
38 2S -0.00487 0.00000 0.00180 0.00000 0.00349
39 3S -0.00050 0.00000 0.00019 0.00000 0.00130
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00064 0.00000 0.00022 0.00000 0.00040
42 4PZ -0.00032 0.00000 0.00009 0.00000 0.00072
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00015 0.00000 0.00005 0.00000 -0.00068
45 5PZ -0.00017 0.00000 0.00006 0.00000 -0.00072
26 27 28 29 30
26 11D+2 0.00012
27 11D-2 0.00000 0.00000
28 2 H 1S -0.00253 0.00000 0.17781
29 2S -0.00126 0.00000 0.05580 0.02677
30 3S -0.00014 0.00000 0.01227 0.00414 0.00100
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00016 0.00000 -0.00825 -0.00252 -0.00046
33 4PZ -0.00007 0.00000 0.00842 0.00174 0.00053
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00002 0.00000 0.00429 -0.00007 0.00034
36 5PZ -0.00003 0.00000 -0.00432 -0.00002 -0.00036
37 3 H 1S -0.00253 0.00000 -0.01671 0.00798 -0.00542
38 2S -0.00126 0.00000 0.00798 0.01499 -0.00020
39 3S -0.00014 0.00000 -0.00542 -0.00020 -0.00061
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00016 0.00000 0.00282 0.00119 -0.00004
42 4PZ -0.00007 0.00000 -0.00142 -0.00067 -0.00037
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00002 0.00000 0.00503 0.00236 0.00051
45 5PZ -0.00003 0.00000 0.00545 0.00238 0.00053
31 32 33 34 35
31 4PX 0.00000
32 4PY 0.00000 0.00047
33 4PZ 0.00000 -0.00041 0.00050
34 5PX 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 -0.00014 0.00032 0.00000 0.00038
36 5PZ 0.00000 0.00013 -0.00031 0.00000 -0.00037
37 3 H 1S 0.00000 -0.00282 -0.00142 0.00000 -0.00503
38 2S 0.00000 -0.00119 -0.00067 0.00000 -0.00236
39 3S 0.00000 0.00004 -0.00037 0.00000 -0.00051
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 -0.00032 0.00014 0.00000 -0.00012
42 4PZ 0.00000 -0.00014 0.00000 0.00000 -0.00015
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 -0.00012 0.00015 0.00000 0.00006
45 5PZ 0.00000 -0.00014 0.00018 0.00000 0.00009
36 37 38 39 40
36 5PZ 0.00037
37 3 H 1S 0.00545 0.17781
38 2S 0.00238 0.05580 0.02677
39 3S 0.00053 0.01227 0.00414 0.00100
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00014 0.00825 0.00252 0.00046 0.00000
42 4PZ 0.00018 0.00842 0.00174 0.00053 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00009 -0.00429 0.00007 -0.00034 0.00000
45 5PZ -0.00012 -0.00432 -0.00002 -0.00036 0.00000
41 42 43 44 45
41 4PY 0.00047
42 4PZ 0.00041 0.00050
43 5PX 0.00000 0.00000 0.00000
44 5PY -0.00014 -0.00032 0.00000 0.00038
45 5PZ -0.00013 -0.00031 0.00000 0.00037 0.00037
Full Mulliken population analysis:
1 2 3 4 5
1 1 P 1S 2.16011
2 2S -0.16157 2.29999
3 3S -0.00188 -0.03221 0.48339
4 4S 0.00425 -0.12380 0.45082 0.66139
5 5S 0.00009 -0.00296 0.01655 0.04503 0.00926
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 0.00005 -0.00175 0.02067 0.00226 -0.00760
29 2S -0.00031 0.01043 -0.01978 -0.06361 -0.01242
30 3S 0.00000 0.00012 -0.00105 -0.00464 -0.00158
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 -0.00023 0.00179 0.00063 -0.00006
33 4PZ 0.00001 -0.00029 0.00237 0.00147 -0.00001
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00011 0.00342 -0.00347 -0.00507 -0.00023
36 5PZ -0.00009 0.00273 -0.00305 -0.00449 -0.00022
37 3 H 1S 0.00005 -0.00175 0.02067 0.00226 -0.00760
38 2S -0.00031 0.01043 -0.01978 -0.06361 -0.01242
39 3S 0.00000 0.00012 -0.00105 -0.00464 -0.00158
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 -0.00023 0.00179 0.00063 -0.00006
42 4PZ 0.00001 -0.00029 0.00237 0.00147 -0.00001
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00011 0.00342 -0.00347 -0.00507 -0.00023
45 5PZ -0.00009 0.00273 -0.00305 -0.00449 -0.00022
6 7 8 9 10
6 6PX 2.03264
7 6PY 0.00000 2.03635
8 6PZ 0.00000 0.00000 2.05507
9 7PX -0.02872 0.00000 0.00000 0.29486
10 7PY 0.00000 -0.02772 0.00000 0.00000 0.26441
11 7PZ 0.00000 0.00000 -0.04158 0.00000 0.00000
12 8PX -0.01230 0.00000 0.00000 0.19413 0.00000
13 8PY 0.00000 -0.01019 0.00000 0.00000 0.13792
14 8PZ 0.00000 0.00000 -0.01209 0.00000 0.00000
15 9PX -0.00021 0.00000 0.00000 0.00580 0.00000
16 9PY 0.00000 0.00013 0.00000 0.00000 -0.00191
17 9PZ 0.00000 0.00000 -0.00014 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 -0.00259 -0.00219 0.00000 0.05699
29 2S 0.00000 -0.00051 -0.00133 0.00000 0.01248
30 3S 0.00000 -0.00006 -0.00002 0.00000 0.00102
31 4PX -0.00003 0.00000 0.00000 0.00096 0.00000
32 4PY 0.00000 -0.00008 -0.00019 0.00000 0.00079
33 4PZ 0.00000 -0.00019 -0.00004 0.00000 0.00291
34 5PX 0.00008 0.00000 0.00000 -0.00054 0.00000
35 5PY 0.00000 0.00000 -0.00006 0.00000 0.00081
36 5PZ 0.00000 0.00026 0.00001 0.00000 -0.00289
37 3 H 1S 0.00000 -0.00259 -0.00219 0.00000 0.05699
38 2S 0.00000 -0.00051 -0.00133 0.00000 0.01248
39 3S 0.00000 -0.00006 -0.00002 0.00000 0.00102
40 4PX -0.00003 0.00000 0.00000 0.00096 0.00000
41 4PY 0.00000 -0.00008 -0.00019 0.00000 0.00079
42 4PZ 0.00000 -0.00019 -0.00004 0.00000 0.00291
43 5PX 0.00008 0.00000 0.00000 -0.00054 0.00000
44 5PY 0.00000 0.00000 -0.00006 0.00000 0.00081
45 5PZ 0.00000 0.00026 0.00001 0.00000 -0.00289
11 12 13 14 15
11 7PZ 0.36273
12 8PX 0.00000 0.31193
13 8PY 0.00000 0.00000 0.17591
14 8PZ 0.17733 0.00000 0.00000 0.21373
15 9PX 0.00000 0.01786 0.00000 0.00000 0.00253
16 9PY 0.00000 0.00000 -0.00469 0.00000 0.00000
17 9PZ 0.00328 0.00000 0.00000 0.00766 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 0.04854 0.00000 0.06687 0.05118 0.00000
29 2S 0.02619 0.00000 0.01980 0.03841 0.00000
30 3S 0.00058 0.00000 0.00271 0.00142 0.00000
31 4PX 0.00000 0.00140 0.00000 0.00000 0.00006
32 4PY 0.00299 0.00000 -0.00024 0.00121 0.00000
33 4PZ 0.00043 0.00000 0.00133 -0.00013 0.00000
34 5PX 0.00000 -0.00103 0.00000 0.00000 -0.00007
35 5PY 0.00145 0.00000 0.00285 0.00121 0.00000
36 5PZ -0.00051 0.00000 -0.00270 -0.00145 0.00000
37 3 H 1S 0.04854 0.00000 0.06687 0.05118 0.00000
38 2S 0.02619 0.00000 0.01980 0.03841 0.00000
39 3S 0.00058 0.00000 0.00271 0.00142 0.00000
40 4PX 0.00000 0.00140 0.00000 0.00000 0.00006
41 4PY 0.00299 0.00000 -0.00024 0.00121 0.00000
42 4PZ 0.00043 0.00000 0.00133 -0.00013 0.00000
43 5PX 0.00000 -0.00103 0.00000 0.00000 -0.00007
44 5PY 0.00145 0.00000 0.00285 0.00121 0.00000
45 5PZ -0.00051 0.00000 -0.00270 -0.00145 0.00000
16 17 18 19 20
16 9PY 0.00031
17 9PZ 0.00000 0.00072
18 10D 0 0.00000 0.00000 0.00149
19 10D+1 0.00000 0.00000 0.00000 0.00026
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01864
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 0.00042 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00019 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00488
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 -0.00137 0.00114 0.00132 0.00000 0.02149
29 2S -0.00066 0.00174 0.00027 0.00000 0.00200
30 3S -0.00021 0.00014 0.00000 0.00000 0.00005
31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
32 4PY 0.00001 0.00001 0.00021 0.00000 0.00031
33 4PZ -0.00001 0.00000 -0.00006 0.00000 0.00051
34 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
35 5PY -0.00014 0.00003 0.00005 0.00000 0.00015
36 5PZ 0.00004 -0.00011 -0.00007 0.00000 0.00019
37 3 H 1S -0.00137 0.00114 0.00132 0.00000 0.02149
38 2S -0.00066 0.00174 0.00027 0.00000 0.00200
39 3S -0.00021 0.00014 0.00000 0.00000 0.00005
40 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
41 4PY 0.00001 0.00001 0.00021 0.00000 0.00031
42 4PZ -0.00001 0.00000 -0.00006 0.00000 0.00051
43 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
44 5PY -0.00014 0.00003 0.00005 0.00000 0.00015
45 5PZ 0.00004 -0.00011 -0.00007 0.00000 0.00019
21 22 23 24 25
21 10D+2 0.00267
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00041
24 11D+1 0.00000 0.00000 0.00000 0.00043
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00417
26 11D+2 0.00040 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 0.00362 0.00000 0.00069 0.00000 0.01048
29 2S 0.00068 0.00000 0.00028 0.00000 0.00201
30 3S 0.00000 0.00000 0.00000 0.00000 0.00011
31 4PX 0.00000 0.00000 0.00000 0.00006 0.00000
32 4PY -0.00002 0.00000 0.00007 0.00000 -0.00004
33 4PZ 0.00013 0.00000 -0.00004 0.00000 -0.00009
34 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
35 5PY -0.00004 0.00000 0.00003 0.00000 0.00032
36 5PZ 0.00003 0.00000 -0.00005 0.00000 0.00036
37 3 H 1S 0.00362 0.00000 0.00069 0.00000 0.01048
38 2S 0.00068 0.00000 0.00028 0.00000 0.00201
39 3S 0.00000 0.00000 0.00000 0.00000 0.00011
40 4PX 0.00000 0.00000 0.00000 0.00006 0.00000
41 4PY -0.00002 0.00000 0.00007 0.00000 -0.00004
42 4PZ 0.00013 0.00000 -0.00004 0.00000 -0.00009
43 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
44 5PY -0.00004 0.00000 0.00003 0.00000 0.00032
45 5PZ 0.00003 0.00000 -0.00005 0.00000 0.00036
26 27 28 29 30
26 11D+2 0.00024
27 11D-2 0.00000 0.00000
28 2 H 1S 0.00096 0.00000 0.35562
29 2S 0.00037 0.00000 0.07643 0.05355
30 3S 0.00001 0.00000 0.00745 0.00585 0.00200
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00004 0.00000 0.00000 0.00000 0.00000
33 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
36 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
37 3 H 1S 0.00096 0.00000 -0.00084 0.00254 -0.00217
38 2S 0.00037 0.00000 0.00254 0.01205 -0.00020
39 3S 0.00001 0.00000 -0.00217 -0.00020 -0.00098
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00004 0.00000 0.00018 0.00028 0.00000
42 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00001 0.00000 0.00321 0.00239 0.00024
45 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4PX 0.00017
32 4PY 0.00000 0.00094
33 4PZ 0.00000 0.00000 0.00099
34 5PX -0.00002 0.00000 0.00000 0.00001
35 5PY 0.00000 -0.00014 0.00000 0.00000 0.00077
36 5PZ 0.00000 0.00000 -0.00029 0.00000 0.00000
37 3 H 1S 0.00000 0.00018 0.00000 0.00000 0.00321
38 2S 0.00000 0.00028 0.00000 0.00000 0.00239
39 3S 0.00000 0.00000 0.00000 0.00000 0.00024
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00003 0.00000 0.00000 0.00005
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 0.00000 0.00005 0.00000 0.00000 -0.00005
45 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000
36 37 38 39 40
36 5PZ 0.00074
37 3 H 1S 0.00000 0.35562
38 2S 0.00000 0.07643 0.05355
39 3S 0.00000 0.00745 0.00585 0.00200
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00017
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 -0.00002
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 5PZ -0.00008 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4PY 0.00094
42 4PZ 0.00000 0.00099
43 5PX 0.00000 0.00000 0.00001
44 5PY -0.00014 0.00000 0.00000 0.00077
45 5PZ 0.00000 -0.00029 0.00000 0.00000 0.00074
Gross orbital populations:
Total Alpha Beta Spin
1 1 P 1S 2.00010 1.00005 1.00005 0.00000
2 2S 2.00835 1.00417 1.00417 0.00000
3 3S 0.91160 0.45580 0.45580 0.00000
4 4S 0.89078 0.44539 0.44539 0.00000
5 5S 0.02376 0.01188 0.01188 0.00000
6 6PX 1.99150 0.99733 0.99416 0.00317
7 6PY 1.99224 0.99612 0.99612 0.00000
8 6PZ 1.99360 0.99680 0.99680 0.00000
9 7PX 0.46692 0.46083 0.00609 0.45473
10 7PY 0.51692 0.25846 0.25846 0.00000
11 7PZ 0.66108 0.33054 0.33054 0.00000
12 8PX 0.51236 0.51268 -0.00033 0.51301
13 8PY 0.48019 0.24009 0.24009 0.00000
14 8PZ 0.57032 0.28516 0.28516 0.00000
15 9PX 0.02596 0.02594 0.00002 0.02592
16 9PY -0.01083 -0.00541 -0.00541 0.00000
17 9PZ 0.01741 0.00870 0.00870 0.00000
18 10D 0 0.00535 0.00268 0.00268 0.00000
19 10D+1 0.00052 0.00052 0.00000 0.00052
20 10D-1 0.07295 0.03647 0.03647 0.00000
21 10D+2 0.01186 0.00593 0.00593 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00278 0.00139 0.00139 0.00000
24 11D+1 0.00067 0.00067 0.00000 0.00067
25 11D-1 0.03535 0.01768 0.01768 0.00000
26 11D+2 0.00324 0.00162 0.00162 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.71320 0.35660 0.35660 0.00000
29 2S 0.16893 0.08446 0.08446 0.00000
30 3S 0.01080 0.00540 0.00540 0.00000
31 4PX 0.00265 0.00265 0.00000 0.00265
32 4PY 0.00846 0.00423 0.00423 0.00000
33 4PZ 0.00904 0.00452 0.00452 0.00000
34 5PX -0.00161 -0.00164 0.00003 -0.00166
35 5PY 0.00764 0.00382 0.00382 0.00000
36 5PZ -0.01159 -0.00580 -0.00580 0.00000
37 3 H 1S 0.71320 0.35660 0.35660 0.00000
38 2S 0.16893 0.08446 0.08446 0.00000
39 3S 0.01080 0.00540 0.00540 0.00000
40 4PX 0.00265 0.00265 0.00000 0.00265
41 4PY 0.00846 0.00423 0.00423 0.00000
42 4PZ 0.00904 0.00452 0.00452 0.00000
43 5PX -0.00161 -0.00164 0.00003 -0.00166
44 5PY 0.00764 0.00382 0.00382 0.00000
45 5PZ -0.01159 -0.00580 -0.00580 0.00000
Condensed to atoms (all electrons):
1 2 3
1 P 14.603135 0.290923 0.290923
2 H 0.290923 0.593383 0.023204
3 H 0.290923 0.023204 0.593383
Atomic-Atomic Spin Densities.
1 2 3
1 P 0.996330 0.000846 0.000846
2 H 0.000846 0.000144 -0.000002
3 H 0.000846 -0.000002 0.000144
Mulliken charges and spin densities:
1 2
1 P -0.184981 0.998023
2 H 0.092491 0.000988
3 H 0.092491 0.000988
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 P 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 47.4182
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.6741 Tot= 0.6741
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -15.3843 YY= -14.1433 ZZ= -15.8106
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2716 YY= 0.9695 ZZ= -0.6979
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2846 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4445 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1815 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -24.2680 YYYY= -30.7889 ZZZZ= -34.8536 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.4121 XXZZ= -10.0367 YYZZ= -10.1395
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.138424588818D+01 E-N=-8.370610104309D+02 KE= 3.417615674297D+02
Symmetry A1 KE= 2.793571322845D+02
Symmetry A2 KE= 1.635461926080D-34
Symmetry B1 KE= 3.084210695933D+01
Symmetry B2 KE= 3.156232818582D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -79.968195 106.215515
2 (A1)--O -7.508680 15.855057
3 (B2)--O -5.412750 14.770370
4 (A1)--O -5.399423 14.779783
5 (B1)--O -5.398384 14.770161
6 (A1)--O -0.853850 1.502827
7 (B2)--O -0.525690 1.010794
8 (A1)--O -0.435247 1.325385
9 (B1)--O -0.365745 1.301786
10 (A1)--V 0.036561 0.113505
11 (B2)--V 0.069946 0.120694
12 (B2)--V 0.098761 0.206863
13 (A1)--V 0.099336 0.182427
14 (B1)--V 0.102763 0.210525
15 (A1)--V 0.165655 0.406898
16 (B2)--V 0.202934 0.799138
17 (A1)--V 0.204578 0.666626
18 (A1)--V 0.260158 0.432320
19 (A2)--V 0.262405 0.420586
20 (B1)--V 0.264056 0.424918
21 (A1)--V 0.394416 0.659797
22 (B2)--V 0.399688 0.606991
23 (B2)--V 0.473995 0.555284
24 (A1)--V 0.478586 0.592224
25 (A2)--V 0.479755 0.531616
26 (B1)--V 0.486089 0.625790
27 (A1)--V 0.543613 1.270108
28 (B2)--V 0.571748 0.892926
29 (B1)--V 0.712653 2.404299
30 (A1)--V 0.761257 2.005725
31 (A1)--V 0.804909 1.731863
32 (B2)--V 0.820167 2.267784
33 (A2)--V 0.865227 1.475371
34 (A1)--V 0.872474 1.454233
35 (B1)--V 0.878342 1.482030
36 (B2)--V 0.997362 1.484702
37 (A1)--V 1.080624 2.106598
38 (B2)--V 1.245755 2.134575
39 (A1)--V 1.298369 2.277394
40 (B2)--V 1.798349 2.169525
41 (A2)--V 1.873185 2.259571
42 (B1)--V 1.919596 2.345092
43 (A1)--V 2.000174 2.463104
44 (A1)--V 2.294642 3.464442
45 (B2)--V 2.321669 3.391734
Total kinetic energy from orbitals= 3.430633531764D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 P(31) 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 2.504350 -1.252205 -1.252145
2 Atom 0.005874 -0.001212 -0.004661
3 Atom 0.005874 -0.001212 -0.004661
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.026687
3 Atom 0.000000 0.000000 0.026687
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.2522 -270.707 -96.595 -90.298 0.0000 1.0000 0.0000
1 P(31) Bbb -1.2521 -270.693 -96.590 -90.294 0.0000 0.0000 1.0000
Bcc 2.5043 541.400 193.185 180.592 1.0000 0.0000 0.0000
Baa -0.0297 -15.836 -5.651 -5.282 0.0000 0.6839 0.7295
2 H(1) Bbb 0.0059 3.134 1.118 1.045 1.0000 0.0000 0.0000
Bcc 0.0238 12.702 4.532 4.237 0.0000 0.7295 -0.6839
Baa -0.0297 -15.836 -5.651 -5.282 0.0000 -0.6839 0.7295
3 H(1) Bbb 0.0059 3.134 1.118 1.045 1.0000 0.0000 0.0000
Bcc 0.0238 12.702 4.532 4.237 0.0000 0.7295 0.6839
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 16:40:49 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\H2P1(2)\LOOS\05-Apr
-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp
rint\\G2\\0,2\P\X,1,1.\H,1,1.42692167,2,45.79311753\H,1,1.42692167,2,4
5.79311753,3,180.,0\\Version=ES64L-G09RevD.01\State=2-B1\HF=-341.86931
56\MP2=-341.9961267\MP3=-342.0180791\PUHF=-341.8693156\PMP2-0=-341.996
1267\MP4SDQ=-342.0213669\CCSD=-342.0217043\CCSD(T)=-342.0257444\RMSD=1
.768e-09\PG=C02V [C2(P1),SGV(H2)]\\@
THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS.
-- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D.
Job cpu time: 0 days 0 hours 0 minutes 26.8 seconds.
File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 16:40:49 2019.
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