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srDFT_G2/G09/Large_core/Molecules/avdz/NO.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=NO.inp
Output=NO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-110161.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110162.
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 19:16:11 2019, MaxMem= 13421772800 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
N
O 1 r
Variables:
r 1.15123
NAtoms= 2 NQM= 2 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
IAtWgt= 14 16
AtmWgt= 14.0030740 15.9949146
NucSpn= 2 0
AtZEff= 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000
NMagM= 0.4037610 0.0000000
AtZNuc= 7.0000000 8.0000000
Leave Link 101 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.151227
---------------------------------------------------------------------
Stoichiometry NO(2)
Framework group C*V[C*(NO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.613988
2 8 0 0.000000 0.000000 0.537239
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829
Leave Link 202 at Thu Apr 4 19:16:11 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: 4 primitive shells out of 50 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229
0.9046000000D+04 0.7017087426D-03
0.1357000000D+04 0.5402998803D-02
0.3093000000D+03 0.2747295103D-01
0.8773000000D+02 0.1035145797D+00
0.2856000000D+02 0.2795865786D+00
0.1021000000D+02 0.4513172405D+00
0.3838000000D+01 0.2806268749D+00
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229
0.9046000000D+04 0.7774467966D-05
0.3093000000D+03 0.3007420716D-03
0.8773000000D+02 -0.2800165487D-02
0.2856000000D+02 -0.9897085049D-02
0.1021000000D+02 -0.1143311135D+00
0.3838000000D+01 -0.1181623826D+00
0.7466000000D+00 0.1097868854D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229
0.6124000000D-01 0.1000000000D+01
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.160268957229
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.160268957229
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.160268957229
0.5611000000D-01 0.1000000000D+01
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.160268957229
0.8170000000D+00 0.1000000000D+01
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.160268957229
0.2300000000D+00 0.1000000000D+01
Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 1.015235337575
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 1.015235337575
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 1.015235337575
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.015235337575
0.7896000000D-01 0.1000000000D+01
Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 1.015235337575
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 1.015235337575
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.015235337575
0.6856000000D-01 0.1000000000D+01
Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.015235337575
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.015235337575
0.3320000000D+00 0.1000000000D+01
There are 26 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 10 symmetry adapted cartesian basis functions of B1 symmetry.
There are 10 symmetry adapted cartesian basis functions of B2 symmetry.
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 10 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
46 basis functions, 86 primitive gaussians, 50 cartesian basis functions
8 alpha electrons 7 beta electrons
nuclear repulsion energy 25.7411581001 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 46 RedAO= T EigKep= 2.21D-03 NBF= 22 4 10 10
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10
Leave Link 302 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 3.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 5.61D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -129.216055015697
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG)
Leave Link 401 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 3.8
(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=1457011.
IVT= 27684 IEndB= 27684 NGot= 13421772800 MDV= 13421430591
LenX= 13421430591 LenY= 13421427650
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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -129.241984538360
DIIS: error= 3.63D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -129.241984538360 IErMin= 1 ErrMin= 3.63D-02
ErrMax= 3.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-02 BMatP= 5.21D-02
IDIUse=3 WtCom= 6.37D-01 WtEn= 3.63D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.176 Goal= None Shift= 0.000
GapD= 0.176 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.91D-03 MaxDP=8.44D-02 OVMax= 8.56D-02
Cycle 2 Pass 1 IDiag 1:
E= -129.250565971855 Delta-E= -0.008581433495 Rises=F Damp=T
DIIS: error= 1.94D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -129.250565971855 IErMin= 2 ErrMin= 1.94D-02
ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 5.21D-02
IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01
Coeff-Com: -0.891D+00 0.189D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.718D+00 0.172D+01
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=5.05D-03 MaxDP=9.00D-02 DE=-8.58D-03 OVMax= 1.30D-01
Cycle 3 Pass 1 IDiag 1:
E= -129.256356229259 Delta-E= -0.005790257405 Rises=F Damp=F
DIIS: error= 1.44D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -129.256356229259 IErMin= 3 ErrMin= 1.44D-02
ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-03 BMatP= 1.40D-02
IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01
Coeff-Com: -0.590D+00 0.109D+01 0.498D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.505D+00 0.934D+00 0.571D+00
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=3.19D-03 MaxDP=7.67D-02 DE=-5.79D-03 OVMax= 8.02D-02
Cycle 4 Pass 1 IDiag 1:
E= -129.261965442002 Delta-E= -0.005609212743 Rises=F Damp=F
DIIS: error= 2.94D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -129.261965442002 IErMin= 4 ErrMin= 2.94D-03
ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 4.27D-03
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
Coeff-Com: -0.254D+00 0.470D+00 0.156D+00 0.628D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.246D+00 0.456D+00 0.151D+00 0.639D+00
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=7.40D-04 MaxDP=1.66D-02 DE=-5.61D-03 OVMax= 1.56D-02
Cycle 5 Pass 1 IDiag 1:
E= -129.262304386390 Delta-E= -0.000338944387 Rises=F Damp=F
DIIS: error= 2.92D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -129.262304386390 IErMin= 5 ErrMin= 2.92D-03
ErrMax= 2.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.37D-04
IDIUse=3 WtCom= 1.56D-01 WtEn= 8.44D-01
Coeff-Com: -0.965D-01 0.178D+00-0.704D-01 0.260D+00 0.729D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.151D-01 0.278D-01-0.110D-01 0.406D-01 0.958D+00
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=7.51D-04 MaxDP=1.85D-02 DE=-3.39D-04 OVMax= 2.09D-02
Cycle 6 Pass 1 IDiag 1:
E= -129.262489126850 Delta-E= -0.000184740460 Rises=F Damp=F
DIIS: error= 8.57D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -129.262489126850 IErMin= 6 ErrMin= 8.57D-04
ErrMax= 8.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.37D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.57D-03
Coeff-Com: 0.343D-01-0.669D-01 0.927D-01-0.280D+00 0.192D-01 0.120D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.340D-01-0.663D-01 0.919D-01-0.277D+00 0.190D-01 0.120D+01
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=2.37D-04 MaxDP=5.95D-03 DE=-1.85D-04 OVMax= 3.08D-03
Cycle 7 Pass 1 IDiag 1:
E= -129.262609861515 Delta-E= -0.000120734664 Rises=F Damp=F
DIIS: error= 5.89D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -129.262609861515 IErMin= 7 ErrMin= 5.89D-04
ErrMax= 5.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 3.77D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.89D-03
Coeff-Com: 0.874D-02-0.162D-01 0.312D-01 0.941D-01-0.330D+00 0.253D+00
Coeff-Com: 0.959D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.869D-02-0.161D-01 0.311D-01 0.936D-01-0.328D+00 0.252D+00
Coeff: 0.959D+00
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=9.63D-05 MaxDP=1.76D-03 DE=-1.21D-04 OVMax= 1.53D-03
Cycle 8 Pass 1 IDiag 1:
E= -129.262635419414 Delta-E= -0.000025557900 Rises=F Damp=F
DIIS: error= 3.95D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -129.262635419414 IErMin= 8 ErrMin= 3.95D-04
ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 1.16D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03
Coeff-Com: -0.159D-01 0.305D-01-0.433D-01 0.934D-01 0.705D-01-0.296D+00
Coeff-Com: -0.113D+01 0.229D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.158D-01 0.304D-01-0.431D-01 0.930D-01 0.702D-01-0.295D+00
Coeff: -0.113D+01 0.229D+01
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=1.23D-04 MaxDP=2.86D-03 DE=-2.56D-05 OVMax= 2.55D-03
Cycle 9 Pass 1 IDiag 1:
E= -129.262654555505 Delta-E= -0.000019136091 Rises=F Damp=F
DIIS: error= 1.28D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -129.262654555505 IErMin= 9 ErrMin= 1.28D-04
ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 3.71D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
Coeff-Com: 0.139D-02-0.264D-02 0.139D-01-0.689D-01-0.223D-02 0.102D+00
Coeff-Com: 0.613D+00-0.157D+01 0.191D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.139D-02-0.263D-02 0.138D-01-0.688D-01-0.223D-02 0.102D+00
Coeff: 0.612D+00-0.156D+01 0.191D+01
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=6.72D-05 MaxDP=1.47D-03 DE=-1.91D-05 OVMax= 1.42D-03
Cycle 10 Pass 1 IDiag 1:
E= -129.262656893513 Delta-E= -0.000002338007 Rises=F Damp=F
DIIS: error= 4.29D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -129.262656893513 IErMin=10 ErrMin= 4.29D-05
ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-08 BMatP= 3.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.738D-03-0.155D-02 0.757D-02-0.143D-01-0.320D-02 0.331D-01
Coeff-Com: 0.143D+00-0.203D+00-0.104D+00 0.114D+01
Coeff: 0.738D-03-0.155D-02 0.757D-02-0.143D-01-0.320D-02 0.331D-01
Coeff: 0.143D+00-0.203D+00-0.104D+00 0.114D+01
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=8.63D-06 MaxDP=1.46D-04 DE=-2.34D-06 OVMax= 2.08D-04
Cycle 11 Pass 1 IDiag 1:
E= -129.262656972936 Delta-E= -0.000000079423 Rises=F Damp=F
DIIS: error= 1.17D-05 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -129.262656972936 IErMin=11 ErrMin= 1.17D-05
ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 6.41D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.876D-04 0.127D-03-0.483D-03 0.284D-02 0.506D-02-0.494D-02
Coeff-Com: -0.644D-01 0.176D+00-0.226D+00 0.930D-01 0.102D+01
Coeff: -0.876D-04 0.127D-03-0.483D-03 0.284D-02 0.506D-02-0.494D-02
Coeff: -0.644D-01 0.176D+00-0.226D+00 0.930D-01 0.102D+01
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=4.18D-06 MaxDP=8.66D-05 DE=-7.94D-08 OVMax= 5.19D-05
Cycle 12 Pass 1 IDiag 1:
E= -129.262656983416 Delta-E= -0.000000010480 Rises=F Damp=F
DIIS: error= 1.25D-06 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -129.262656983416 IErMin=12 ErrMin= 1.25D-06
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 5.25D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.311D-04-0.478D-04-0.176D-03 0.317D-03-0.119D-02-0.563D-03
Coeff-Com: 0.638D-02-0.191D-01 0.288D-01-0.518D-01-0.102D+00 0.114D+01
Coeff: 0.311D-04-0.478D-04-0.176D-03 0.317D-03-0.119D-02-0.563D-03
Coeff: 0.638D-02-0.191D-01 0.288D-01-0.518D-01-0.102D+00 0.114D+01
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=5.27D-07 MaxDP=9.61D-06 DE=-1.05D-08 OVMax= 8.23D-06
Cycle 13 Pass 1 IDiag 1:
E= -129.262656983607 Delta-E= -0.000000000191 Rises=F Damp=F
DIIS: error= 3.94D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -129.262656983607 IErMin=13 ErrMin= 3.94D-07
ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-12 BMatP= 5.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.145D-04 0.273D-04-0.385D-04 0.328D-03-0.703D-04-0.399D-03
Coeff-Com: -0.150D-02 0.327D-02-0.261D-02 0.554D-03 0.554D-02-0.153D+00
Coeff-Com: 0.115D+01
Coeff: -0.145D-04 0.273D-04-0.385D-04 0.328D-03-0.703D-04-0.399D-03
Coeff: -0.150D-02 0.327D-02-0.261D-02 0.554D-03 0.554D-02-0.153D+00
Coeff: 0.115D+01
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=2.07D-07 MaxDP=4.57D-06 DE=-1.91D-10 OVMax= 4.25D-06
Cycle 14 Pass 1 IDiag 1:
E= -129.262656983619 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 1.94D-07 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -129.262656983619 IErMin=14 ErrMin= 1.94D-07
ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-13 BMatP= 5.96D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.179D-05 0.339D-05-0.574D-05-0.334D-04 0.452D-04 0.116D-04
Coeff-Com: -0.263D-03 0.392D-03-0.602D-03 0.902D-03 0.340D-02-0.151D-01
Coeff-Com: -0.105D+00 0.112D+01
Coeff: -0.179D-05 0.339D-05-0.574D-05-0.334D-04 0.452D-04 0.116D-04
Coeff: -0.263D-03 0.392D-03-0.602D-03 0.902D-03 0.340D-02-0.151D-01
Coeff: -0.105D+00 0.112D+01
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=6.63D-08 MaxDP=1.23D-06 DE=-1.22D-11 OVMax= 1.31D-06
Cycle 15 Pass 1 IDiag 1:
E= -129.262656983622 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 5.26D-09 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -129.262656983622 IErMin=15 ErrMin= 5.26D-09
ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-16 BMatP= 8.36D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.103D-06 0.207D-06-0.426D-06 0.662D-06-0.226D-05-0.273D-05
Coeff-Com: -0.557D-05 0.617D-04-0.982D-04-0.903D-04 0.304D-03 0.460D-02
Coeff-Com: -0.227D-01-0.823D-02 0.103D+01
Coeff: -0.103D-06 0.207D-06-0.426D-06 0.662D-06-0.226D-05-0.273D-05
Coeff: -0.557D-05 0.617D-04-0.982D-04-0.903D-04 0.304D-03 0.460D-02
Coeff: -0.227D-01-0.823D-02 0.103D+01
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=2.27D-09 MaxDP=5.01D-08 DE=-2.81D-12 OVMax= 4.06D-08
SCF Done: E(ROHF) = -129.262656984 A.U. after 15 cycles
NFock= 15 Conv=0.23D-08 -V/T= 2.0021
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.289964506472D+02 PE=-3.565645622810D+02 EE= 7.256429655000D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 11.0
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 5.61D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.04D-04
Largest core mixing into a valence orbital is 4.28D-05
Largest valence mixing into a core orbital is 1.29D-04
Largest core mixing into a valence orbital is 5.56D-05
Range of M.O.s used for correlation: 3 46
NBasis= 46 NAE= 8 NBE= 7 NFC= 2 NFV= 0
NROrb= 44 NOA= 6 NOB= 5 NVA= 38 NVB= 39
**** Warning!!: The largest alpha MO coefficient is 0.10650407D+02
**** Warning!!: The largest beta MO coefficient is 0.10685540D+02
Singles contribution to E2= -0.4380846606D-02
Leave Link 801 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 6 LenV= 13421563504
LASXX= 58667 LTotXX= 58667 LenRXX= 58667
LTotAB= 65100 MaxLAS= 336600 LenRXY= 336600
NonZer= 357192 LenScr= 1048576 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1443843
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 13421563504
LASXX= 50118 LTotXX= 50118 LenRXX= 280500
LTotAB= 41335 MaxLAS= 280500 LenRXY= 41335
NonZer= 297660 LenScr= 786432 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1108267
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1305997663D-01 E2= -0.4544634178D-01
alpha-beta T2 = 0.7760746951D-01 E2= -0.2472692705D+00
beta-beta T2 = 0.1703546892D-01 E2= -0.4820426838D-01
ANorm= 0.1053601436D+01
E2 = -0.3453007272D+00 EUMP2 = -0.12960795771085D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.12926265698D+03 E(PMP2)= -0.12960795771D+03
Leave Link 804 at Thu Apr 4 19:16:13 2019, MaxMem= 13421772800 cpu: 7.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409935.
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= 1081 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= 86
NAB= 30 NAA= 15 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
MP4(R+Q)= -0.24319042D-03
Maximum subspace dimension= 5
Norm of the A-vectors is 7.2668638D-02 conv= 1.00D-05.
RLE energy= -0.3390838581
E3= 0.65071257D-02 EROMP3= -0.12960145059D+03
E4(SDQ)= -0.11921592D-01 ROMP4(SDQ)= -0.12961337218D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.33896632 E(Corr)= -129.60162330
NORM(A)= 0.10511573D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 4.2916862D-01 conv= 1.00D-05.
RLE energy= -0.3376829225
DE(Corr)= -0.33169797 E(CORR)= -129.59435495 Delta= 7.27D-03
NORM(A)= 0.10505201D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.4471970D-01 conv= 1.00D-05.
RLE energy= -0.3429846058
DE(Corr)= -0.33466277 E(CORR)= -129.59731976 Delta=-2.96D-03
NORM(A)= 0.10536018D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.0306500D-01 conv= 1.00D-05.
RLE energy= -0.3503753912
DE(Corr)= -0.33995331 E(CORR)= -129.60261029 Delta=-5.29D-03
NORM(A)= 0.10659467D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.1844897D-01 conv= 1.00D-05.
RLE energy= -0.3483617729
DE(Corr)= -0.35264486 E(CORR)= -129.61530184 Delta=-1.27D-02
NORM(A)= 0.10615630D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 7.0429072D-03 conv= 1.00D-05.
RLE energy= -0.3483078672
DE(Corr)= -0.34812353 E(CORR)= -129.61078051 Delta= 4.52D-03
NORM(A)= 0.10618624D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.1462854D-03 conv= 1.00D-05.
RLE energy= -0.3482989677
DE(Corr)= -0.34831146 E(CORR)= -129.61096845 Delta=-1.88D-04
NORM(A)= 0.10618972D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 8.9798631D-04 conv= 1.00D-05.
RLE energy= -0.3483113390
DE(Corr)= -0.34831511 E(CORR)= -129.61097209 Delta=-3.64D-06
NORM(A)= 0.10619026D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.7215557D-04 conv= 1.00D-05.
RLE energy= -0.3483093917
DE(Corr)= -0.34830721 E(CORR)= -129.61096419 Delta= 7.90D-06
NORM(A)= 0.10619036D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.4847420D-04 conv= 1.00D-05.
RLE energy= -0.3483096945
DE(Corr)= -0.34830986 E(CORR)= -129.61096684 Delta=-2.65D-06
NORM(A)= 0.10619027D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 6.2632866D-05 conv= 1.00D-05.
RLE energy= -0.3483097914
DE(Corr)= -0.34830931 E(CORR)= -129.61096629 Delta= 5.50D-07
NORM(A)= 0.10619035D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.7405728D-05 conv= 1.00D-05.
RLE energy= -0.3483099410
DE(Corr)= -0.34830990 E(CORR)= -129.61096688 Delta=-5.90D-07
NORM(A)= 0.10619036D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.2568453D-05 conv= 1.00D-05.
RLE energy= -0.3483099453
DE(Corr)= -0.34830986 E(CORR)= -129.61096684 Delta= 4.08D-08
NORM(A)= 0.10619038D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 6.8869322D-06 conv= 1.00D-05.
RLE energy= -0.3483099919
DE(Corr)= -0.34830999 E(CORR)= -129.61096697 Delta=-1.26D-07
NORM(A)= 0.10619038D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.3593433D-06 conv= 1.00D-05.
RLE energy= -0.3483099606
DE(Corr)= -0.34830996 E(CORR)= -129.61096695 Delta= 2.31D-08
NORM(A)= 0.10619038D+01
CI/CC converged in 15 iterations to DelEn= 2.31D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05
Largest amplitude= 8.72D-02
Time for triples= 1338.27 seconds.
T4(CCSD)= -0.15262328D-01
T5(CCSD)= 0.14611276D-02
CCSD(T)= -0.12962476815D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 1613.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A)
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (?A) (?A) (SG) (?B)
(?B) (?B) (PI) (PI) (SG) (SG) (?A) (?A) (DLTA)
(DLTA) (?A) (?A) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -20.71310 -15.74810 -1.62256 -0.96846 -0.77869
Alpha occ. eigenvalues -- -0.70360 -0.66039 -0.41297
Alpha virt. eigenvalues -- 0.06958 0.09957 0.14116 0.15011 0.16336
Alpha virt. eigenvalues -- 0.22293 0.23850 0.25173 0.38984 0.61590
Alpha virt. eigenvalues -- 0.62618 0.62837 0.80766 0.81966 0.87308
Alpha virt. eigenvalues -- 0.91551 0.99964 1.03198 1.07875 1.07884
Alpha virt. eigenvalues -- 1.20068 1.23258 1.27704 1.53493 1.67240
Alpha virt. eigenvalues -- 1.69165 2.09855 2.36192 2.36207 2.45895
Alpha virt. eigenvalues -- 2.47052 2.79744 3.33617 3.52200 3.52215
Alpha virt. eigenvalues -- 3.81936 3.82245 4.00024
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.71310 -15.74810 -1.62256 -0.96846 -0.77869
1 1 N 1S 0.00013 0.99752 -0.12187 0.15364 0.09287
2 2S -0.00022 0.01616 0.26479 -0.36056 -0.20602
3 3S 0.01137 -0.00265 0.09150 -0.41098 -0.40730
4 4S 0.00262 0.00019 0.01179 -0.05737 -0.02516
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00039 0.00311 0.19610 0.02661 0.46945
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00745 -0.00089 -0.00769 -0.00778 0.18609
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00051 -0.00017 0.00210 -0.00848 0.01074
14 8D 0 -0.00050 0.00100 0.03486 -0.00170 0.03625
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00003 -0.00025 0.00114 0.00063 0.00092
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00223 -0.00104 -0.01191 -0.01558 0.00092
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00001 0.00042 0.00191 0.00053
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.99736 -0.00025 -0.18082 -0.13318 0.02044
25 2S 0.01715 0.00061 0.38007 0.29902 -0.04210
26 3S -0.01543 -0.00065 0.38911 0.46828 -0.09760
27 4S -0.00348 -0.00004 -0.01628 0.09408 -0.06048
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.00205 0.00006 -0.16930 0.32747 -0.39895
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00719 0.00224 -0.08019 0.12928 -0.22701
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00045 -0.00017 0.01547 -0.00969 0.00455
37 8D 0 0.00047 -0.00033 0.02011 -0.01732 0.01737
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 -0.00017 0.00003 0.00054 -0.00082 0.00026
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00177 -0.00166 0.01015 -0.00790 0.01009
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00001 0.00002 0.00103 -0.00197 -0.00037
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O V V
Eigenvalues -- -0.70360 -0.66039 -0.41297 0.06958 0.09957
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.01002
2 2S 0.00000 0.00000 0.00000 0.00000 -0.07519
3 3S 0.00000 0.00000 0.00000 0.00000 0.83860
4 4S 0.00000 0.00000 0.00000 0.00000 5.63725
5 5PX 0.00000 0.33965 0.00000 0.39802 0.00000
6 5PY 0.30926 0.00000 0.63072 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.07570
8 6PX 0.00000 0.16605 0.00000 0.40494 0.00000
9 6PY 0.11820 0.00000 0.47631 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.80504
11 7PX 0.00000 0.00742 0.00000 0.86625 0.00000
12 7PY -0.00392 0.00000 0.09180 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 1.89780
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00887
15 8D+1 0.00000 0.04687 0.00000 -0.01534 0.00000
16 8D-1 0.04090 0.00000 -0.00902 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00048
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.18472
20 9D+1 0.00000 -0.00460 0.00000 0.00974 0.00000
21 9D-1 -0.01410 0.00000 0.00041 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00374
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.03545
25 2S 0.00000 0.00000 0.00000 0.00000 -0.04405
26 3S 0.00000 0.00000 0.00000 0.00000 -0.68286
27 4S 0.00000 0.00000 0.00000 0.00000 -5.43241
28 5PX 0.00000 0.50349 0.00000 -0.35762 0.00000
29 5PY 0.55741 0.00000 -0.39876 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.05676
31 6PX 0.00000 0.35057 0.00000 -0.35738 0.00000
32 6PY 0.37134 0.00000 -0.35626 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.47370
34 7PX 0.00000 0.02547 0.00000 -0.59344 0.00000
35 7PY 0.02978 0.00000 -0.10603 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 1.60311
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00398
38 8D+1 0.00000 -0.02928 0.00000 -0.01089 0.00000
39 8D-1 -0.02439 0.00000 -0.01224 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00013
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.13323
43 9D+1 0.00000 -0.04148 0.00000 0.00288 0.00000
44 9D-1 -0.03095 0.00000 0.00333 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00196
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.14116 0.15011 0.16336 0.22293 0.23850
1 1 N 1S -0.04666 0.00000 0.00000 -0.03281 0.00000
2 2S 0.08668 0.00000 0.00000 0.07593 0.00000
3 3S 0.17156 0.00000 0.00000 0.25585 0.00000
4 4S -0.38733 0.00000 0.00000 -1.15607 0.00000
5 5PX 0.00000 0.00000 -0.28483 0.00000 0.00000
6 5PY 0.00000 -0.13554 0.00000 0.00000 0.04581
7 5PZ -0.06584 0.00000 0.00000 0.01947 0.00000
8 6PX 0.00000 0.00000 -0.55536 0.00000 0.00000
9 6PY 0.00000 -0.35442 0.00000 0.00000 -0.04833
10 6PZ -0.45257 0.00000 0.00000 -0.42904 0.00000
11 7PX 0.00000 0.00000 0.92143 0.00000 0.00000
12 7PY 0.00000 1.34718 0.00000 0.00000 -1.60354
13 7PZ 1.33122 0.00000 0.00000 -1.37529 0.00000
14 8D 0 -0.02625 0.00000 0.00000 0.01317 0.00000
15 8D+1 0.00000 0.00000 -0.01546 0.00000 0.00000
16 8D-1 0.00000 -0.01856 0.00000 0.00000 0.00405
17 8D+2 0.00015 0.00000 0.00000 0.00081 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.06444 0.00000 0.00000 -0.23421 0.00000
20 9D+1 0.00000 0.00000 -0.01780 0.00000 0.00000
21 9D-1 0.00000 -0.00133 0.00000 0.00000 -0.13282
22 9D+2 -0.00387 0.00000 0.00000 -0.00761 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00526 0.00000 0.00000 0.00359 0.00000
25 2S -0.06626 0.00000 0.00000 -0.04249 0.00000
26 3S 0.32532 0.00000 0.00000 0.45023 0.00000
27 4S -0.57390 0.00000 0.00000 1.30006 0.00000
28 5PX 0.00000 0.00000 0.06134 0.00000 0.00000
29 5PY 0.00000 -0.05002 0.00000 0.00000 -0.15390
30 5PZ 0.04397 0.00000 0.00000 -0.04119 0.00000
31 6PX 0.00000 0.00000 0.08285 0.00000 0.00000
32 6PY 0.00000 -0.01980 0.00000 0.00000 -0.24471
33 6PZ -0.15025 0.00000 0.00000 -0.35328 0.00000
34 7PX 0.00000 0.00000 0.22305 0.00000 0.00000
35 7PY 0.00000 -0.23934 0.00000 0.00000 2.15784
36 7PZ -0.21109 0.00000 0.00000 1.48140 0.00000
37 8D 0 0.00442 0.00000 0.00000 0.02476 0.00000
38 8D+1 0.00000 0.00000 0.01815 0.00000 0.00000
39 8D-1 0.00000 0.00988 0.00000 0.00000 0.01894
40 8D+2 -0.00011 0.00000 0.00000 -0.00003 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.03784 0.00000 0.00000 -0.03350 0.00000
43 9D+1 0.00000 0.00000 -0.03070 0.00000 0.00000
44 9D-1 0.00000 -0.02228 0.00000 0.00000 -0.08570
45 9D+2 0.00068 0.00000 0.00000 -0.00164 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.25173 0.38984 0.61590 0.62618 0.62837
1 1 N 1S 0.00000 0.03328 0.07887 0.00000 -0.01549
2 2S 0.00000 0.06255 -0.18374 0.00000 0.01982
3 3S 0.00000 -2.68945 -1.81466 0.00000 0.45135
4 4S 0.00000 -8.22363 -2.18322 0.00000 0.58761
5 5PX 0.17948 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.03867 -0.30069 0.00000 0.05110
8 6PX 0.16595 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -1.53031 -1.50537 0.00000 0.32468
11 7PX -1.68681 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -2.68438 -0.15982 0.00000 0.06705
14 8D 0 0.00000 -0.05628 0.01186 0.00000 0.00107
15 8D+1 0.00252 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.00099 -0.00159 0.00000 -0.02134
18 8D-2 0.00000 0.00000 0.00000 -0.02128 0.00000
19 9D 0 0.00000 -0.49471 0.43598 0.00000 -0.09651
20 9D+1 -0.13877 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.01420 0.18353 0.00000 0.90927
23 9D-2 0.00000 0.00000 0.00000 0.92798 0.00000
24 2 O 1S 0.00000 0.06259 -0.06384 0.00000 0.01119
25 2S 0.00000 -0.23366 0.11100 0.00000 -0.02124
26 3S 0.00000 0.47712 0.74882 0.00000 -0.13227
27 4S 0.00000 10.66397 3.03946 0.00000 -0.83263
28 5PX -0.24622 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 -0.00537 -0.38558 0.00000 0.07663
31 6PX -0.36320 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 -1.37617 -1.18019 0.00000 0.25560
34 7PX 2.08690 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 -2.19606 -0.84821 0.00000 0.24621
37 8D 0 0.00000 -0.01136 -0.01040 0.00000 0.00193
38 8D+1 0.01439 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 -0.00044 0.00211 0.00000 0.01437
41 8D-2 0.00000 0.00000 0.00000 0.01449 0.00000
42 9D 0 0.00000 0.29155 0.05132 0.00000 -0.03061
43 9D+1 -0.08253 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00866 0.02257 0.00000 0.14299
46 9D-2 0.00000 0.00000 0.00000 0.14479 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.80766 0.81966 0.87308 0.91551 0.99964
1 1 N 1S 0.00000 0.00000 0.08757 0.08166 0.00000
2 2S 0.00000 0.00000 -0.28282 -0.14784 0.00000
3 3S 0.00000 0.00000 -0.31718 -5.55005 0.00000
4 4S 0.00000 0.00000 0.19600 -4.04977 0.00000
5 5PX 0.00000 0.16345 0.00000 0.00000 0.00000
6 5PY 0.16905 0.00000 0.00000 0.00000 -0.79737
7 5PZ 0.00000 0.00000 -0.40761 0.34442 0.00000
8 6PX 0.00000 0.42212 0.00000 0.00000 0.00000
9 6PY 0.35719 0.00000 0.00000 0.00000 2.10927
10 6PZ 0.00000 0.00000 -1.05739 -5.36435 0.00000
11 7PX 0.00000 0.52016 0.00000 0.00000 0.00000
12 7PY 0.55062 0.00000 0.00000 0.00000 -0.24191
13 7PZ 0.00000 0.00000 -0.45958 -0.76914 0.00000
14 8D 0 0.00000 0.00000 0.03907 -0.05601 0.00000
15 8D+1 0.00000 -0.02092 0.00000 0.00000 0.00000
16 8D-1 -0.01493 0.00000 0.00000 0.00000 -0.02347
17 8D+2 0.00000 0.00000 0.00095 -0.00281 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -1.29760 -1.97031 0.00000
20 9D+1 0.00000 1.57837 0.00000 0.00000 0.00000
21 9D-1 1.56061 0.00000 0.00000 0.00000 0.89304
22 9D+2 0.00000 0.00000 -0.01722 0.02276 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 -0.05772 -0.09617 0.00000
25 2S 0.00000 0.00000 0.06895 -0.18999 0.00000
26 3S 0.00000 0.00000 2.22640 6.01143 0.00000
27 4S 0.00000 0.00000 -0.75935 4.95054 0.00000
28 5PX 0.00000 -0.13569 0.00000 0.00000 0.00000
29 5PY -0.12247 0.00000 0.00000 0.00000 -0.25337
30 5PZ 0.00000 0.00000 -0.07049 0.01410 0.00000
31 6PX 0.00000 -1.09707 0.00000 0.00000 0.00000
32 6PY -1.03440 0.00000 0.00000 0.00000 -0.78675
33 6PZ 0.00000 0.00000 -0.91460 -3.22297 0.00000
34 7PX 0.00000 -0.41819 0.00000 0.00000 0.00000
35 7PY -0.44273 0.00000 0.00000 0.00000 -0.39739
36 7PZ 0.00000 0.00000 1.13178 -0.83035 0.00000
37 8D 0 0.00000 0.00000 -0.02478 0.02523 0.00000
38 8D+1 0.00000 -0.03875 0.00000 0.00000 0.00000
39 8D-1 -0.04003 0.00000 0.00000 0.00000 -0.01438
40 8D+2 0.00000 0.00000 -0.00040 0.00181 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 -0.63505 0.78843 0.00000
43 9D+1 0.00000 0.15365 0.00000 0.00000 0.00000
44 9D-1 0.15151 0.00000 0.00000 0.00000 0.75698
45 9D+2 0.00000 0.00000 -0.00527 -0.03326 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 1.03198 1.07875 1.07884 1.20068 1.23258
1 1 N 1S 0.00000 0.00000 0.00308 0.00000 0.00000
2 2S 0.00000 0.00000 -0.01741 0.00000 0.00000
3 3S 0.00000 0.00000 -0.11775 0.00000 0.00000
4 4S 0.00000 0.00000 -0.06154 0.00000 0.00000
5 5PX -0.79413 0.00000 0.00000 0.00000 0.63291
6 5PY 0.00000 0.00000 0.00000 0.51849 0.00000
7 5PZ 0.00000 0.00000 0.01900 0.00000 0.00000
8 6PX 2.09665 0.00000 0.00000 0.00000 0.04839
9 6PY 0.00000 0.00000 0.00000 0.14190 0.00000
10 6PZ 0.00000 0.00000 -0.15157 0.00000 0.00000
11 7PX -0.18436 0.00000 0.00000 0.00000 0.61774
12 7PY 0.00000 0.00000 0.00000 0.61199 0.00000
13 7PZ 0.00000 0.00000 -0.00140 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.00576 0.00000 0.00000
15 8D+1 -0.03298 0.00000 0.00000 0.00000 -0.05233
16 8D-1 0.00000 0.00000 0.00000 -0.05304 0.00000
17 8D+2 0.00000 0.00000 0.02515 0.00000 0.00000
18 8D-2 0.00000 0.02515 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.04243 0.00000 0.00000
20 9D+1 0.93174 0.00000 0.00000 0.00000 0.48288
21 9D-1 0.00000 0.00000 0.00000 0.51099 0.00000
22 9D+2 0.00000 0.00000 -0.71557 0.00000 0.00000
23 9D-2 0.00000 -0.71590 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 -0.00285 0.00000 0.00000
25 2S 0.00000 0.00000 -0.01373 0.00000 0.00000
26 3S 0.00000 0.00000 0.17526 0.00000 0.00000
27 4S 0.00000 0.00000 0.06059 0.00000 0.00000
28 5PX -0.25813 0.00000 0.00000 0.00000 -0.48174
29 5PY 0.00000 0.00000 0.00000 -0.47862 0.00000
30 5PZ 0.00000 0.00000 0.00671 0.00000 0.00000
31 6PX -0.76629 0.00000 0.00000 0.00000 0.25964
32 6PY 0.00000 0.00000 0.00000 0.27970 0.00000
33 6PZ 0.00000 0.00000 -0.08824 0.00000 0.00000
34 7PX -0.46332 0.00000 0.00000 0.00000 -0.80472
35 7PY 0.00000 0.00000 0.00000 -0.84612 0.00000
36 7PZ 0.00000 0.00000 -0.00196 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00275 0.00000 0.00000
38 8D+1 -0.01102 0.00000 0.00000 0.00000 -0.02190
39 8D-1 0.00000 0.00000 0.00000 -0.01838 0.00000
40 8D+2 0.00000 0.00000 -0.02502 0.00000 0.00000
41 8D-2 0.00000 -0.02506 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00776 0.00000 0.00000
43 9D+1 0.85769 0.00000 0.00000 0.00000 1.03790
44 9D-1 0.00000 0.00000 0.00000 1.08234 0.00000
45 9D+2 0.00000 0.00000 1.15560 0.00000 0.00000
46 9D-2 0.00000 1.15631 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 1.27704 1.53493 1.67240 1.69165 2.09855
1 1 N 1S -0.01443 0.00500 0.00000 0.00000 0.12380
2 2S -0.33644 1.07380 0.00000 0.00000 2.10593
3 3S 1.69852 -6.79684 0.00000 0.00000 -2.68609
4 4S 0.87831 -5.14173 0.00000 0.00000 0.16534
5 5PX 0.00000 0.00000 0.00000 -0.19653 0.00000
6 5PY 0.00000 0.00000 -0.19073 0.00000 0.00000
7 5PZ 0.70881 -0.38036 0.00000 0.00000 0.59446
8 6PX 0.00000 0.00000 0.00000 -2.03182 0.00000
9 6PY 0.00000 0.00000 -2.06023 0.00000 0.00000
10 6PZ 0.14458 -3.20092 0.00000 0.00000 -2.56326
11 7PX 0.00000 0.00000 0.00000 0.06211 0.00000
12 7PY 0.00000 0.00000 0.05697 0.00000 0.00000
13 7PZ 0.42246 -1.63533 0.00000 0.00000 -0.07071
14 8D 0 -0.23916 -0.14568 0.00000 0.00000 0.14769
15 8D+1 0.00000 0.00000 0.00000 0.00296 0.00000
16 8D-1 0.00000 0.00000 0.01652 0.00000 0.00000
17 8D+2 0.00041 -0.00212 0.00000 0.00000 -0.02011
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.67675 -0.72869 0.00000 0.00000 -1.54159
20 9D+1 0.00000 0.00000 0.00000 -1.53963 0.00000
21 9D-1 0.00000 0.00000 -1.57136 0.00000 0.00000
22 9D+2 0.00933 0.00206 0.00000 0.00000 0.01181
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.04095 -0.08359 0.00000 0.00000 0.01539
25 2S -0.26509 0.39945 0.00000 0.00000 -0.27462
26 3S -0.65528 2.91407 0.00000 0.00000 3.42993
27 4S -1.46975 7.82031 0.00000 0.00000 -0.58276
28 5PX 0.00000 0.00000 0.00000 -0.86439 0.00000
29 5PY 0.00000 0.00000 -0.84116 0.00000 0.00000
30 5PZ 0.62138 0.62566 0.00000 0.00000 -0.25959
31 6PX 0.00000 0.00000 0.00000 2.87507 0.00000
32 6PY 0.00000 0.00000 2.89679 0.00000 0.00000
33 6PZ -0.02399 -3.89970 0.00000 0.00000 0.17413
34 7PX 0.00000 0.00000 0.00000 -0.07470 0.00000
35 7PY 0.00000 0.00000 -0.06435 0.00000 0.00000
36 7PZ 0.56062 -1.43208 0.00000 0.00000 0.34169
37 8D 0 0.08825 0.02242 0.00000 0.00000 0.14880
38 8D+1 0.00000 0.00000 0.00000 0.00386 0.00000
39 8D-1 0.00000 0.00000 -0.00015 0.00000 0.00000
40 8D+2 0.00047 0.00051 0.00000 0.00000 -0.00329
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.66676 0.78491 0.00000 0.00000 -1.32975
43 9D+1 0.00000 0.00000 0.00000 -1.55464 0.00000
44 9D-1 0.00000 0.00000 -1.56835 0.00000 0.00000
45 9D+2 -0.02015 0.00531 0.00000 0.00000 0.00217
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 2.36192 2.36207 2.45895 2.47052 2.79744
1 1 N 1S 0.00000 0.00247 0.00000 0.00000 -0.05757
2 2S 0.00000 0.04073 0.00000 0.00000 -0.56854
3 3S 0.00000 -0.09397 0.00000 0.00000 6.23445
4 4S 0.00000 -0.01998 0.00000 0.00000 1.91318
5 5PX 0.00000 0.00000 0.03466 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.04417 0.00000
7 5PZ 0.00000 0.00818 0.00000 0.00000 0.39561
8 6PX 0.00000 0.00000 0.81293 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.82395 0.00000
10 6PZ 0.00000 -0.07369 0.00000 0.00000 3.92888
11 7PX 0.00000 0.00000 -0.17007 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.17150 0.00000
13 7PZ 0.00000 -0.00713 0.00000 0.00000 0.22424
14 8D 0 0.00000 0.00033 0.00000 0.00000 1.21889
15 8D+1 0.00000 0.00000 1.17098 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 1.17212 0.00000
17 8D+2 0.00000 1.15767 0.00000 0.00000 0.00262
18 8D-2 1.15786 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.03693 0.00000 0.00000 0.68233
20 9D+1 0.00000 0.00000 -0.10661 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.10293 0.00000
22 9D+2 0.00000 -0.57202 0.00000 0.00000 -0.00342
23 9D-2 -0.57217 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 -0.00002 0.00000 0.00000 0.09447
25 2S 0.00000 -0.01116 0.00000 0.00000 0.78897
26 3S 0.00000 0.10145 0.00000 0.00000 -5.96506
27 4S 0.00000 0.02317 0.00000 0.00000 -2.84211
28 5PX 0.00000 0.00000 -0.06773 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 -0.05462 0.00000
30 5PZ 0.00000 -0.00291 0.00000 0.00000 0.51670
31 6PX 0.00000 0.00000 -0.65580 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 -0.67459 0.00000
33 6PZ 0.00000 -0.02180 0.00000 0.00000 3.05877
34 7PX 0.00000 0.00000 0.06772 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.07034 0.00000
36 7PZ 0.00000 -0.00116 0.00000 0.00000 0.76887
37 8D 0 0.00000 0.00241 0.00000 0.00000 0.18442
38 8D+1 0.00000 0.00000 -0.25415 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 -0.25238 0.00000
40 8D+2 0.00000 0.10701 0.00000 0.00000 -0.00247
41 8D-2 0.10702 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.01602 0.00000 0.00000 -0.76825
43 9D+1 0.00000 0.00000 0.88938 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.89969 0.00000
45 9D+2 0.00000 -0.04478 0.00000 0.00000 0.00218
46 9D-2 -0.04477 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 3.33617 3.52200 3.52215 3.81936 3.82245
1 1 N 1S 0.00028 0.00000 -0.00023 0.00000 0.00000
2 2S 0.22828 0.00000 -0.00376 0.00000 0.00000
3 3S -9.25786 0.00000 0.21787 0.00000 0.00000
4 4S -3.06002 0.00000 0.07119 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.05909 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.05406
7 5PZ -0.57296 0.00000 0.01601 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.71100 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.71391
10 6PZ -5.82902 0.00000 0.13824 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.18865 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.18919
13 7PZ -0.74007 0.00000 0.01663 0.00000 0.00000
14 8D 0 0.40907 0.00000 -0.00190 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.50817 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.50650
17 8D+2 -0.00516 0.00000 -0.16608 0.00000 0.00000
18 8D-2 0.00000 -0.16614 0.00000 0.00000 0.00000
19 9D 0 -1.87428 0.00000 0.04201 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 -0.65948 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.66122
22 9D+2 0.00550 0.00000 0.24107 0.00000 0.00000
23 9D-2 0.00000 0.24115 0.00000 0.00000 0.00000
24 2 O 1S -0.12811 0.00000 0.00336 0.00000 0.00000
25 2S -2.64173 0.00000 0.05721 0.00000 0.00000
26 3S 10.40878 0.00000 -0.24281 0.00000 0.00000
27 4S 4.32553 0.00000 -0.10106 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 -0.12945 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.12932
30 5PZ 0.47848 0.00000 -0.00773 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.63131 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.63518
33 6PZ -5.58824 0.00000 0.13264 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.31546 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 0.31607
36 7PZ -0.71071 0.00000 0.01656 0.00000 0.00000
37 8D 0 -0.22752 0.00000 -0.00105 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 1.23789 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 1.23836
40 8D+2 0.02325 0.00000 1.17660 0.00000 0.00000
41 8D-2 0.00000 1.17685 0.00000 0.00000 0.00000
42 9D 0 1.50989 0.00000 -0.03416 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 -0.95189 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.95632
45 9D+2 -0.01494 0.00000 -0.67611 0.00000 0.00000
46 9D-2 0.00000 -0.67630 0.00000 0.00000 0.00000
46
V
Eigenvalues -- 4.00024
1 1 N 1S 0.07970
2 2S -0.11862
3 3S -3.43417
4 4S -0.72769
5 5PX 0.00000
6 5PY 0.00000
7 5PZ -0.76644
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -2.38603
11 7PX 0.00000
12 7PY 0.00000
13 7PZ -0.16836
14 8D 0 -0.68360
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 -0.00124
18 8D-2 0.00000
19 9D 0 -0.54705
20 9D+1 0.00000
21 9D-1 0.00000
22 9D+2 0.00182
23 9D-2 0.00000
24 2 O 1S -0.07896
25 2S -0.67350
26 3S 4.24635
27 4S 1.00086
28 5PX 0.00000
29 5PY 0.00000
30 5PZ -0.29609
31 6PX 0.00000
32 6PY 0.00000
33 6PZ -2.18315
34 7PX 0.00000
35 7PY 0.00000
36 7PZ 0.00916
37 8D 0 1.30311
38 8D+1 0.00000
39 8D-1 0.00000
40 8D+2 0.00548
41 8D-2 0.00000
42 9D 0 -0.11132
43 9D+1 0.00000
44 9D-1 0.00000
45 9D+2 -0.00422
46 9D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04213
2 2S -0.09068 0.24282
3 3S -0.11476 0.25628 0.34331
4 4S -0.01239 0.02900 0.03494 0.00407
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11537
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.02689 -0.05434 -0.18420 -0.01103 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05640
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.01613 -0.03758 -0.07321 -0.00431 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00252
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00073 0.00140 -0.00069 0.00024 0.00000
14 8D 0 -0.00014 0.00239 -0.01088 -0.00040 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01592
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00020 -0.00012 -0.00053 -0.00005 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00190 0.00226 0.00497 0.00074 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00156
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00031 -0.00069 -0.00096 -0.00012 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00335 -0.00429 0.04120 0.00761 0.00000
25 2S -0.00368 0.00150 -0.07077 -0.01157 0.00000
26 3S 0.01481 -0.04571 -0.11727 -0.01986 0.00000
27 4S 0.01078 -0.02577 -0.01556 -0.00408 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.17101
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.03396 -0.08071 0.01239 -0.01075 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.11907
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.01079 -0.02104 0.03207 -0.00263 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00865
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ -0.00312 0.00665 0.00355 0.00063 0.00000
37 8D 0 -0.00383 0.00798 0.00189 0.00079 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00995
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 -0.00014 0.00039 0.00028 0.00005 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00317 0.00343 0.00005 0.00031 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01409
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 -0.00044 0.00106 0.00105 0.00013 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.49345
7 5PZ 0.00000 0.25956
8 6PX 0.00000 0.00000 0.02757
9 6PY 0.33697 0.00000 0.00000 0.24085
10 6PZ 0.00000 0.08565 0.00000 0.00000 0.03481
11 7PX 0.00000 0.00000 0.00123 0.00000 0.00000
12 7PY 0.05668 0.00000 0.00000 0.04326 0.00000
13 7PZ 0.00000 0.00523 0.00000 0.00000 0.00205
14 8D 0 0.00000 0.02381 0.00000 0.00000 0.00649
15 8D+1 0.00000 0.00000 0.00778 0.00000 0.00000
16 8D-1 0.00696 0.00000 0.00000 0.00054 0.00000
17 8D+2 0.00000 0.00067 0.00000 0.00000 0.00016
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00232 0.00000 0.00000 0.00040
20 9D+1 0.00000 0.00000 -0.00076 0.00000 0.00000
21 9D-1 -0.00410 0.00000 0.00000 -0.00147 0.00000
22 9D+2 0.00000 0.00038 0.00000 0.00000 0.00008
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 -0.02902 0.00000 0.00000 0.01366
25 2S 0.00000 0.06273 0.00000 0.00000 -0.01296
26 3S 0.00000 0.04294 0.00000 0.00000 -0.02491
27 4S 0.00000 -0.02908 0.00000 0.00000 -0.01189
28 5PX 0.00000 0.00000 0.08361 0.00000 0.00000
29 5PY -0.07912 0.00000 0.00000 -0.12404 0.00000
30 5PZ 0.00000 -0.21177 0.00000 0.00000 -0.07550
31 6PX 0.00000 0.00000 0.05821 0.00000 0.00000
32 6PY -0.10986 0.00000 0.00000 -0.12580 0.00000
33 6PZ 0.00000 -0.11884 0.00000 0.00000 -0.04258
34 7PX 0.00000 0.00000 0.00423 0.00000 0.00000
35 7PY -0.05766 0.00000 0.00000 -0.04698 0.00000
36 7PZ 0.00000 0.00491 0.00000 0.00000 0.00081
37 8D 0 0.00000 0.01164 0.00000 0.00000 0.00322
38 8D+1 0.00000 0.00000 -0.00486 0.00000 0.00000
39 8D-1 -0.01526 0.00000 0.00000 -0.00871 0.00000
40 8D+2 0.00000 0.00021 0.00000 0.00000 0.00005
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00651 0.00000 0.00000 0.00185
43 9D+1 0.00000 0.00000 -0.00689 0.00000 0.00000
44 9D-1 -0.00747 0.00000 0.00000 -0.00207 0.00000
45 9D+2 0.00000 -0.00002 0.00000 0.00000 -0.00006
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00006
12 7PY 0.00000 0.00844
13 7PZ 0.00000 0.00000 0.00019
14 8D 0 0.00000 0.00000 0.00048 0.00253
15 8D+1 0.00035 0.00000 0.00000 0.00000 0.00220
16 8D-1 0.00000 -0.00099 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00001 0.00007 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00012 -0.00036 0.00000
20 9D+1 -0.00003 0.00000 0.00000 0.00000 -0.00022
21 9D-1 0.00000 0.00009 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.00001 0.00003 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00148 -0.00583 0.00000
25 2S 0.00000 0.00000 -0.00218 0.01121 0.00000
26 3S 0.00000 0.00000 -0.00421 0.00924 0.00000
27 4S 0.00000 0.00000 -0.00148 -0.00292 0.00000
28 5PX 0.00374 0.00000 0.00000 0.00000 0.02360
29 5PY 0.00000 -0.03879 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.00742 -0.02092 0.00000
31 6PX 0.00260 0.00000 0.00000 0.00000 0.01643
32 6PY 0.00000 -0.03416 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 -0.00370 -0.01124 0.00000
34 7PX 0.00019 0.00000 0.00000 0.00000 0.00119
35 7PY 0.00000 -0.00985 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00016 0.00072 0.00000
37 8D 0 0.00000 0.00000 0.00038 0.00136 0.00000
38 8D+1 -0.00022 0.00000 0.00000 0.00000 -0.00137
39 8D-1 0.00000 -0.00103 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00001 0.00003 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00020 0.00073 0.00000
43 9D+1 -0.00031 0.00000 0.00000 0.00000 -0.00194
44 9D-1 0.00000 0.00043 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00001 0.00003 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00175
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00002 0.00000 0.00039
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
21 9D-1 -0.00058 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.00003 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 -0.00024 0.00000 0.00648 0.00000
25 2S 0.00000 0.00058 0.00000 -0.00919 0.00000
26 3S 0.00000 0.00065 0.00000 -0.01205 0.00000
27 4S 0.00000 -0.00002 0.00000 -0.00134 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00232
29 5PY 0.02639 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 -0.00036 0.00000 -0.00346 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00161
32 6PY 0.01840 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 -0.00022 0.00000 -0.00125 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00012
35 7PY 0.00217 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00002 0.00000 -0.00003 0.00000
37 8D 0 0.00000 0.00003 0.00000 0.00005 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013
39 8D-1 -0.00089 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00002 0.00000 0.00001 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00019
44 9D-1 -0.00130 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00002 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00020
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 -0.00032 0.00000 1.04559
25 2S 0.00000 0.00071 0.00000 -0.09230 0.23593
26 3S 0.00000 0.00101 0.00000 -0.15011 0.29175
27 4S 0.00000 0.00014 0.00000 -0.01429 0.02443
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY -0.00802 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00035 0.00000 -0.02319 0.05033
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY -0.00538 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00009 0.00000 -0.00018 0.01786
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY -0.00046 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 -0.00001 0.00000 -0.00096 0.00280
37 8D 0 0.00000 -0.00002 0.00000 -0.00050 0.00174
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00034 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 -0.00015 -0.00005
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.00001 0.00000 -0.00234 0.00104
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00044 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00008 -0.00018
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.38046
27 4S 0.04368 0.01279
28 5PX 0.00000 0.00000 0.25351
29 5PY 0.00000 0.00000 0.00000 0.46971
30 5PZ 0.12644 0.05770 0.00000 0.00000 0.29507
31 6PX 0.00000 0.00000 0.17651 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.34905 0.00000
33 6PZ 0.05138 0.02717 0.00000 0.00000 0.14646
34 7PX 0.00000 0.00000 0.01282 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.05888 0.00000
36 7PZ 0.00103 -0.00144 0.00000 0.00000 -0.00761
37 8D 0 -0.00199 -0.00301 0.00000 0.00000 -0.01601
38 8D+1 0.00000 0.00000 -0.01474 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 -0.00871 0.00000
40 8D+2 -0.00019 -0.00010 0.00000 0.00000 -0.00046
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00071 -0.00151 0.00000 0.00000 -0.00833
43 9D+1 0.00000 0.00000 -0.02089 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 -0.01858 0.00000
45 9D+2 -0.00049 -0.00018 0.00000 0.00000 -0.00067
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PX 0.12290
32 6PY 0.00000 0.26481
33 6PZ 0.00000 0.00000 0.07473
34 7PX 0.00893 0.00000 0.00000 0.00065
35 7PY 0.00000 0.04883 0.00000 0.00000 0.01213
36 7PZ 0.00000 0.00000 -0.00352 0.00000 0.00000
37 8D 0 0.00000 0.00000 -0.00779 0.00000 0.00000
38 8D+1 -0.01027 0.00000 0.00000 -0.00075 0.00000
39 8D-1 0.00000 -0.00469 0.00000 0.00000 0.00057
40 8D+2 0.00000 0.00000 -0.00021 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 -0.00414 0.00000 0.00000
43 9D+1 -0.01454 0.00000 0.00000 -0.00106 0.00000
44 9D-1 0.00000 -0.01268 0.00000 0.00000 -0.00128
45 9D+2 0.00000 0.00000 -0.00025 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PZ 0.00035
37 8D 0 0.00056 0.00101
38 8D+1 0.00000 0.00000 0.00086
39 8D-1 0.00000 0.00000 0.00000 0.00074
40 8D+2 0.00002 0.00003 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00028 0.00052 0.00000 0.00000 0.00001
43 9D+1 0.00000 0.00000 0.00121 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00071 0.00000
45 9D+2 0.00003 0.00005 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D-2 0.00000
42 9D 0 0.00000 0.00027
43 9D+1 0.00000 0.00000 0.00172
44 9D-1 0.00000 0.00000 0.00000 0.00097
45 9D+2 0.00000 0.00002 0.00000 0.00000 0.00001
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 9D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04213
2 2S -0.09068 0.24282
3 3S -0.11476 0.25628 0.34331
4 4S -0.01239 0.02900 0.03494 0.00407
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11537
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.02689 -0.05434 -0.18420 -0.01103 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05640
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.01613 -0.03758 -0.07321 -0.00431 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00252
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00073 0.00140 -0.00069 0.00024 0.00000
14 8D 0 -0.00014 0.00239 -0.01088 -0.00040 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01592
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00020 -0.00012 -0.00053 -0.00005 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00190 0.00226 0.00497 0.00074 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00156
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00031 -0.00069 -0.00096 -0.00012 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00335 -0.00429 0.04120 0.00761 0.00000
25 2S -0.00368 0.00150 -0.07077 -0.01157 0.00000
26 3S 0.01481 -0.04571 -0.11727 -0.01986 0.00000
27 4S 0.01078 -0.02577 -0.01556 -0.00408 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.17101
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.03396 -0.08071 0.01239 -0.01075 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.11907
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.01079 -0.02104 0.03207 -0.00263 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00865
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ -0.00312 0.00665 0.00355 0.00063 0.00000
37 8D 0 -0.00383 0.00798 0.00189 0.00079 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00995
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 -0.00014 0.00039 0.00028 0.00005 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00317 0.00343 0.00005 0.00031 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01409
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 -0.00044 0.00106 0.00105 0.00013 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.09564
7 5PZ 0.00000 0.25956
8 6PX 0.00000 0.00000 0.02757
9 6PY 0.03656 0.00000 0.00000 0.01397
10 6PZ 0.00000 0.08565 0.00000 0.00000 0.03481
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12 7PY -0.00121 0.00000 0.00000 -0.00046 0.00000
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27 4S 0.00000 -0.02908 0.00000 0.00000 -0.01189
28 5PX 0.00000 0.00000 0.08361 0.00000 0.00000
29 5PY 0.17238 0.00000 0.00000 0.06589 0.00000
30 5PZ 0.00000 -0.21177 0.00000 0.00000 -0.07550
31 6PX 0.00000 0.00000 0.05821 0.00000 0.00000
32 6PY 0.11484 0.00000 0.00000 0.04389 0.00000
33 6PZ 0.00000 -0.11884 0.00000 0.00000 -0.04258
34 7PX 0.00000 0.00000 0.00423 0.00000 0.00000
35 7PY 0.00921 0.00000 0.00000 0.00352 0.00000
36 7PZ 0.00000 0.00491 0.00000 0.00000 0.00081
37 8D 0 0.00000 0.01164 0.00000 0.00000 0.00322
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39 8D-1 -0.00754 0.00000 0.00000 -0.00288 0.00000
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42 9D 0 0.00000 0.00651 0.00000 0.00000 0.00185
43 9D+1 0.00000 0.00000 -0.00689 0.00000 0.00000
44 9D-1 -0.00957 0.00000 0.00000 -0.00366 0.00000
45 9D+2 0.00000 -0.00002 0.00000 0.00000 -0.00006
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00006
12 7PY 0.00000 0.00002
13 7PZ 0.00000 0.00000 0.00019
14 8D 0 0.00000 0.00000 0.00048 0.00253
15 8D+1 0.00035 0.00000 0.00000 0.00000 0.00220
16 8D-1 0.00000 -0.00016 0.00000 0.00000 0.00000
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19 9D 0 0.00000 0.00000 0.00012 -0.00036 0.00000
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22 9D+2 0.00000 0.00000 -0.00001 0.00003 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00148 -0.00583 0.00000
25 2S 0.00000 0.00000 -0.00218 0.01121 0.00000
26 3S 0.00000 0.00000 -0.00421 0.00924 0.00000
27 4S 0.00000 0.00000 -0.00148 -0.00292 0.00000
28 5PX 0.00374 0.00000 0.00000 0.00000 0.02360
29 5PY 0.00000 -0.00219 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.00742 -0.02092 0.00000
31 6PX 0.00260 0.00000 0.00000 0.00000 0.01643
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16 8D-1 0.00167
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25 2S 0.00000 0.00058 0.00000 -0.00919 0.00000
26 3S 0.00000 0.00065 0.00000 -0.01205 0.00000
27 4S 0.00000 -0.00002 0.00000 -0.00134 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00232
29 5PY 0.02280 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 -0.00036 0.00000 -0.00346 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00161
32 6PY 0.01519 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 -0.00022 0.00000 -0.00125 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00012
35 7PY 0.00122 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00002 0.00000 -0.00003 0.00000
37 8D 0 0.00000 0.00003 0.00000 0.00005 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013
39 8D-1 -0.00100 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00002 0.00000 0.00001 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00019
44 9D-1 -0.00127 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00002 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00020
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 -0.00032 0.00000 1.04559
25 2S 0.00000 0.00071 0.00000 -0.09230 0.23593
26 3S 0.00000 0.00101 0.00000 -0.15011 0.29175
27 4S 0.00000 0.00014 0.00000 -0.01429 0.02443
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29 5PY -0.00786 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00035 0.00000 -0.02319 0.05033
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32 6PY -0.00523 0.00000 0.00000 0.00000 0.00000
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35 7PY -0.00042 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 -0.00001 0.00000 -0.00096 0.00280
37 8D 0 0.00000 -0.00002 0.00000 -0.00050 0.00174
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39 8D-1 0.00034 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 -0.00015 -0.00005
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46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.38046
27 4S 0.04368 0.01279
28 5PX 0.00000 0.00000 0.25351
29 5PY 0.00000 0.00000 0.00000 0.31070
30 5PZ 0.12644 0.05770 0.00000 0.00000 0.29507
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33 6PZ 0.05138 0.02717 0.00000 0.00000 0.14646
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36 7PZ 0.00103 -0.00144 0.00000 0.00000 -0.00761
37 8D 0 -0.00199 -0.00301 0.00000 0.00000 -0.01601
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41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00071 -0.00151 0.00000 0.00000 -0.00833
43 9D+1 0.00000 0.00000 -0.02089 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 -0.01725 0.00000
45 9D+2 -0.00049 -0.00018 0.00000 0.00000 -0.00067
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PX 0.12290
32 6PY 0.00000 0.13789
33 6PZ 0.00000 0.00000 0.07473
34 7PX 0.00893 0.00000 0.00000 0.00065
35 7PY 0.00000 0.01106 0.00000 0.00000 0.00089
36 7PZ 0.00000 0.00000 -0.00352 0.00000 0.00000
37 8D 0 0.00000 0.00000 -0.00779 0.00000 0.00000
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39 8D-1 0.00000 -0.00906 0.00000 0.00000 -0.00073
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44 9D-1 0.00000 -0.01149 0.00000 0.00000 -0.00092
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36 37 38 39 40
36 7PZ 0.00035
37 8D 0 0.00056 0.00101
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41 8D-2 0.00000
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45 9D+2 0.00000 0.00002 0.00000 0.00000 0.00001
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46 9D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08426
2 2S -0.03925 0.48565
3 3S -0.04171 0.40760 0.68662
4 4S -0.00177 0.02325 0.05192 0.00814
5 5PX 0.00000 0.00000 0.00000 0.00000 0.23073
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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25 2S -0.00006 0.00044 -0.04176 -0.00579 0.00000
26 3S 0.00169 -0.02965 -0.12534 -0.02022 0.00000
27 4S 0.00128 -0.01727 -0.01939 -0.00684 0.00000
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29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.00134 0.03204 -0.00447 0.00101 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.05420
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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37 8D 0 -0.00032 0.00351 0.00032 0.00001 0.00000
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42 9D 0 -0.00111 0.00355 0.00003 0.00003 0.00000
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6 7 8 9 10
6 5PY 0.58909
7 5PZ 0.00000 0.51911
8 6PX 0.00000 0.00000 0.05515
9 6PY 0.19504 0.00000 0.00000 0.25482
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24 2 O 1S 0.00000 -0.00174 0.00000 0.00000 0.00289
25 2S 0.00000 0.02783 0.00000 0.00000 -0.01275
26 3S 0.00000 0.02306 0.00000 0.00000 -0.03165
27 4S 0.00000 -0.00520 0.00000 0.00000 -0.00810
28 5PX 0.00000 0.00000 0.02914 0.00000 0.00000
29 5PY 0.00693 0.00000 0.00000 -0.01013 0.00000
30 5PZ 0.00000 0.11418 0.00000 0.00000 0.01937
31 6PX 0.00000 0.00000 0.06433 0.00000 0.00000
32 6PY 0.00113 0.00000 0.00000 -0.04526 0.00000
33 6PZ 0.00000 0.05322 0.00000 0.00000 0.00720
34 7PX 0.00000 0.00000 0.00444 0.00000 0.00000
35 7PY -0.00637 0.00000 0.00000 -0.02280 0.00000
36 7PZ 0.00000 0.00052 0.00000 0.00000 0.00043
37 8D 0 0.00000 0.00612 0.00000 0.00000 -0.00013
38 8D+1 0.00000 0.00000 0.00134 0.00000 0.00000
39 8D-1 0.00363 0.00000 0.00000 0.00160 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00090 0.00000 0.00000 -0.00081
43 9D+1 0.00000 0.00000 0.00696 0.00000 0.00000
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45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00011
12 7PY 0.00000 0.00846
13 7PZ 0.00000 0.00000 0.00038
14 8D 0 0.00000 0.00000 0.00000 0.00507
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24 2 O 1S 0.00000 0.00000 0.00013 -0.00091 0.00000
25 2S 0.00000 0.00000 -0.00103 0.00732 0.00000
26 3S 0.00000 0.00000 -0.00362 0.00354 0.00000
27 4S 0.00000 0.00000 -0.00150 -0.00012 0.00000
28 5PX 0.00061 0.00000 0.00000 0.00000 0.00973
29 5PY 0.00000 -0.00332 0.00000 0.00000 0.00000
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34 7PX 0.00032 0.00000 0.00000 0.00000 0.00011
35 7PY 0.00000 -0.00851 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00020 0.00005 0.00000
37 8D 0 0.00000 0.00000 -0.00001 0.00049 0.00000
38 8D+1 0.00001 0.00000 0.00000 0.00000 0.00094
39 8D-1 0.00000 0.00002 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 -0.00004 -0.00011 0.00000
43 9D+1 0.00007 0.00000 0.00000 0.00000 0.00111
44 9D-1 0.00000 -0.00007 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00343
17 8D+2 0.00000 0.00001
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00078
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004
21 9D-1 -0.00060 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00000 0.00162 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00881 0.00000
26 3S 0.00000 0.00000 0.00000 -0.01039 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00027 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00141
29 5PY 0.01014 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 -0.00022 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00201
32 6PY 0.00883 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 -0.00073 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006
35 7PY 0.00016 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
39 8D-1 0.00064 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
44 9D-1 0.00073 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00040
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00000 2.09117
25 2S 0.00000 0.00000 0.00000 -0.04157 0.47185
26 3S 0.00000 0.00000 0.00000 -0.05518 0.46227
27 4S 0.00000 0.00000 0.00000 -0.00200 0.01896
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY -0.00483 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY -0.00660 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY -0.00021 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 -0.00008 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 -0.00012 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.76091
27 4S 0.06374 0.02557
28 5PX 0.00000 0.00000 0.50701
29 5PY 0.00000 0.00000 0.00000 0.78041
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.59013
31 6PX 0.00000 0.00000 0.17696 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.27872 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.14683
34 7PX 0.00000 0.00000 0.00335 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00987 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00199
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PX 0.24579
32 6PY 0.00000 0.40270
33 6PZ 0.00000 0.00000 0.14947
34 7PX 0.01019 0.00000 0.00000 0.00130
35 7PY 0.00000 0.03418 0.00000 0.00000 0.01301
36 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PZ 0.00071
37 8D 0 0.00000 0.00201
38 8D+1 0.00000 0.00000 0.00171
39 8D-1 0.00000 0.00000 0.00000 0.00134
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00053 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00125 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00076 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D-2 0.00000
42 9D 0 0.00000 0.00055
43 9D+1 0.00000 0.00000 0.00344
44 9D-1 0.00000 0.00000 0.00000 0.00193
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 9D-2 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.99924 0.99962 0.99962 0.00000
2 2S 0.88852 0.44426 0.44426 0.00000
3 3S 0.87807 0.43903 0.43903 0.00000
4 4S 0.05100 0.02550 0.02550 0.00000
5 5PX 0.38669 0.19335 0.19335 0.00000
6 5PY 0.80420 0.64445 0.15975 0.48471
7 5PZ 0.82893 0.41447 0.41447 0.00000
8 6PX 0.22170 0.11085 0.11085 0.00000
9 6PY 0.40116 0.32854 0.07262 0.25592
10 6PZ 0.13791 0.06895 0.06895 0.00000
11 7PX 0.00531 0.00266 0.00266 0.00000
12 7PY 0.01559 0.01688 -0.00129 0.01817
13 7PZ -0.00381 -0.00190 -0.00190 0.00000
14 8D 0 0.02761 0.01381 0.01381 0.00000
15 8D+1 0.02471 0.01235 0.01235 0.00000
16 8D-1 0.02334 0.01251 0.01083 0.00168
17 8D+2 0.00001 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.01841 -0.00920 -0.00920 0.00000
20 9D+1 -0.00374 -0.00187 -0.00187 0.00000
21 9D-1 -0.01205 -0.00610 -0.00595 -0.00015
22 9D+2 0.00001 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 1.99932 0.99966 0.99966 0.00000
25 2S 0.87691 0.43845 0.43845 0.00000
26 3S 1.03916 0.51958 0.51958 0.00000
27 4S 0.04886 0.02443 0.02443 0.00000
28 5PX 0.75081 0.37540 0.37540 0.00000
29 5PY 1.06779 0.62473 0.44306 0.18168
30 5PZ 0.90776 0.45388 0.45388 0.00000
31 6PX 0.56014 0.28007 0.28007 0.00000
32 6PY 0.65979 0.36127 0.29852 0.06276
33 6PZ 0.33535 0.16767 0.16767 0.00000
34 7PX 0.02193 0.01096 0.01096 0.00000
35 7PY 0.01934 0.00705 0.01228 -0.00523
36 7PZ -0.01249 -0.00624 -0.00624 0.00000
37 8D 0 0.01253 0.00627 0.00627 0.00000
38 8D+1 0.00839 0.00419 0.00419 0.00000
39 8D-1 0.00791 0.00503 0.00288 0.00215
40 8D+2 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00351 0.00176 0.00176 0.00000
43 9D+1 0.02406 0.01203 0.01203 0.00000
44 9D-1 0.01294 0.00563 0.00731 -0.00168
45 9D+2 0.00001 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 N 6.568695 0.087290
2 O 0.087290 8.256725
Atomic-Atomic Spin Densities.
1 2
1 N 1.014540 -0.254210
2 O -0.254210 0.493879
Mulliken charges and spin densities:
1 2
1 N 0.344015 0.760330
2 O -0.344015 0.239670
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.344015 0.760330
2 O -0.344015 0.239670
Electronic spatial extent (au): <R**2>= 41.3580
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.2928 Tot= 0.2928
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.7539 YY= -10.7965 ZZ= -11.3119
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.8669 YY= -0.1758 ZZ= -0.6911
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4855 XYY= 0.0000
XXY= 0.0000 XXZ= 0.2692 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.6230 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7.5772 YYYY= -8.8831 ZZZZ= -30.7897 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7434 XXZZ= -5.9795 YYZZ= -7.0381
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.574115810010D+01 E-N=-3.565645624288D+02 KE= 1.289964506472D+02
Symmetry A1 KE= 1.183892064736D+02
Symmetry A2 KE= 1.470121137952D-36
Symmetry B1 KE= 3.924771369494D+00
Symmetry B2 KE= 6.682472804164D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.713096 29.204062
2 O -15.748104 22.139681
3 O -1.622559 2.819612
4 O -0.968456 2.796262
5 O -0.778692 2.234987
6 O -0.703597 2.130397
7 O -0.660387 1.962386
8 O -0.412973 2.421679
9 V 0.069585 1.480364
10 V 0.099568 0.210098
11 V 0.141164 0.281389
12 V 0.150105 0.253675
13 V 0.163356 0.557200
14 V 0.222930 0.305826
15 V 0.238498 0.373871
16 V 0.251733 0.712198
17 V 0.389838 0.782060
18 V 0.615900 2.195522
19 V 0.626180 0.803509
20 V 0.628368 0.850736
21 V 0.807659 1.086724
22 V 0.819665 1.107529
23 V 0.873082 2.034886
24 V 0.915514 1.705804
25 V 0.999642 2.390451
26 V 1.031977 2.442047
27 V 1.078745 1.275959
28 V 1.078842 1.277281
29 V 1.200682 2.389754
30 V 1.232580 2.667915
31 V 1.277036 3.629567
32 V 1.534933 3.603562
33 V 1.672401 3.414386
34 V 1.691651 3.520920
35 V 2.098548 3.370360
36 V 2.361920 3.281399
37 V 2.362069 3.281435
38 V 2.458946 3.429419
39 V 2.470524 3.421106
40 V 2.797440 4.362613
41 V 3.336171 5.671758
42 V 3.521998 4.831287
43 V 3.522148 4.831603
44 V 3.819361 5.219230
45 V 3.822454 5.217163
46 V 4.000244 6.166786
Total kinetic energy from orbitals= 1.314181300965D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.986726 1.947884 -0.961158
2 Atom -0.646331 1.193056 -0.546725
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 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 -0.9867 -38.056 -13.579 -12.694 1.0000 0.0000 0.0000
1 N(14) Bbb -0.9612 -37.070 -13.227 -12.365 0.0000 0.0000 1.0000
Bcc 1.9479 75.126 26.807 25.059 0.0000 1.0000 0.0000
Baa -0.6463 46.768 16.688 15.600 1.0000 0.0000 0.0000
2 O(17) Bbb -0.5467 39.561 14.116 13.196 0.0000 0.0000 1.0000
Bcc 1.1931 -86.329 -30.804 -28.796 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 6.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\N1O1(2)\LOOS\04-Apr-2
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\N\O,1,1.1512
2729\\Version=ES64L-G09RevD.01\HF=-129.262657\MP2=-129.6079577\MP3=-12
9.6014506\PUHF=-129.262657\PMP2-0=-129.6079577\MP4SDQ=-129.6133722\CCS
D=-129.6109669\CCSD(T)=-129.6247681\RMSD=2.269e-09\PG=C*V [C*(N1O1)]\\
@
NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE.
Job cpu time: 0 days 0 hours 27 minutes 39.9 seconds.
File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:17:23 2019.
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