loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
64b9f3ae10
srDFT_G2/G09/Large_core/Molecules/avdz/N2.out

2046 lines
123 KiB
Plaintext
Raw Normal View History

aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=N2.inp
Output=N2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-108610.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 108611.
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 19:09:14 2019, MaxMem= 13421772800 cpu: 2.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
N 1 NN
Variables:
NN 1.09879
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 14
AtmWgt= 14.0030740 14.0030740
NucSpn= 2 2
AtZEff= 0.0000000 0.0000000
NQMom= 2.0440000 2.0440000
NMagM= 0.4037610 0.4037610
AtZNuc= 7.0000000 7.0000000
Leave Link 101 at Thu Apr 4 19:09:14 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 7 0 0.000000 0.000000 1.098792
---------------------------------------------------------------------
Stoichiometry N2
Framework group D*H[C*(N.N)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.549396
2 7 0 0.000000 0.000000 -0.549396
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039
Leave Link 202 at Thu Apr 4 19:09:14 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 1.038207789530
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 1.038207789530
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 1.038207789530
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.038207789530
0.6124000000D-01 0.1000000000D+01
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.038207789530
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 1.038207789530
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.038207789530
0.5611000000D-01 0.1000000000D+01
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.038207789530
0.8170000000D+00 0.1000000000D+01
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.038207789530
0.2300000000D+00 0.1000000000D+01
Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.038207789530
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 N2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.038207789530
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 N2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.038207789530
0.2248000000D+00 0.1000000000D+01
Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.038207789530
0.6124000000D-01 0.1000000000D+01
Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.038207789530
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.038207789530
0.2185000000D+00 0.1000000000D+01
Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.038207789530
0.5611000000D-01 0.1000000000D+01
Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.038207789530
0.8170000000D+00 0.1000000000D+01
Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.038207789530
0.2300000000D+00 0.1000000000D+01
There are 13 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 5 symmetry adapted cartesian basis functions of B2G symmetry.
There are 5 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 13 symmetry adapted cartesian basis functions of B1U symmetry.
There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
There are 11 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 11 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
46 basis functions, 86 primitive gaussians, 50 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.5983588710 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= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 46 RedAO= T EigKep= 2.44D-04 NBF= 11 2 5 5 2 11 5 5
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5
Leave Link 302 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 5.61D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -108.919984791005
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
(PIG) (SGU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU)
(DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG)
(SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG)
(DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 3.6
(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=1458135.
IVT= 27818 IEndB= 27818 NGot= 13421772800 MDV= 13421584109
LenX= 13421584109 LenY= 13421581168
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= -108.941634700182
DIIS: error= 3.81D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -108.941634700182 IErMin= 1 ErrMin= 3.81D-02
ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-02 BMatP= 4.41D-02
IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.716 Goal= None Shift= 0.000
GapD= 0.716 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.04D-03 MaxDP=9.72D-02 OVMax= 3.89D-02
Cycle 2 Pass 1 IDiag 1:
E= -108.959649317799 Delta-E= -0.018014617618 Rises=F Damp=F
DIIS: error= 3.92D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -108.959649317799 IErMin= 2 ErrMin= 3.92D-03
ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-04 BMatP= 4.41D-02
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02
Coeff-Com: -0.535D-01 0.105D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.514D-01 0.105D+01
Gap= 0.729 Goal= None Shift= 0.000
RMSDP=1.35D-03 MaxDP=1.70D-02 DE=-1.80D-02 OVMax= 1.18D-02
Cycle 3 Pass 1 IDiag 1:
E= -108.960436515513 Delta-E= -0.000787197714 Rises=F Damp=F
DIIS: error= 1.31D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -108.960436515513 IErMin= 3 ErrMin= 1.31D-03
ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-05 BMatP= 7.71D-04
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
Coeff-Com: -0.156D-01 0.934D-01 0.922D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.154D-01 0.922D-01 0.923D+00
Gap= 0.719 Goal= None Shift= 0.000
RMSDP=3.39D-04 MaxDP=6.04D-03 DE=-7.87D-04 OVMax= 2.46D-03
Cycle 4 Pass 1 IDiag 1:
E= -108.960497099065 Delta-E= -0.000060583552 Rises=F Damp=F
DIIS: error= 2.94D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -108.960497099065 IErMin= 4 ErrMin= 2.94D-04
ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 4.41D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
Coeff-Com: 0.486D-02-0.720D-01-0.183D+00 0.125D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.485D-02-0.718D-01-0.183D+00 0.125D+01
Gap= 0.719 Goal= None Shift= 0.000
RMSDP=1.38D-04 MaxDP=1.50D-03 DE=-6.06D-05 OVMax= 1.42D-03
Cycle 5 Pass 1 IDiag 1:
E= -108.960503097389 Delta-E= -0.000005998324 Rises=F Damp=F
DIIS: error= 3.38D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -108.960503097389 IErMin= 5 ErrMin= 3.38D-05
ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 3.05D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.322D-03 0.583D-02 0.100D-01-0.127D+00 0.111D+01
Coeff: -0.322D-03 0.583D-02 0.100D-01-0.127D+00 0.111D+01
Gap= 0.719 Goal= None Shift= 0.000
RMSDP=6.17D-06 MaxDP=8.61D-05 DE=-6.00D-06 OVMax= 1.17D-04
Cycle 6 Pass 1 IDiag 1:
E= -108.960503141826 Delta-E= -0.000000044437 Rises=F Damp=F
DIIS: error= 6.49D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -108.960503141826 IErMin= 6 ErrMin= 6.49D-06
ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 1.93D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.346D-04 0.587D-03 0.189D-02-0.917D-02-0.171D+00 0.118D+01
Coeff: -0.346D-04 0.587D-03 0.189D-02-0.917D-02-0.171D+00 0.118D+01
Gap= 0.719 Goal= None Shift= 0.000
RMSDP=8.07D-07 MaxDP=7.93D-06 DE=-4.44D-08 OVMax= 2.09D-05
Cycle 7 Pass 1 IDiag 1:
E= -108.960503143077 Delta-E= -0.000000001251 Rises=F Damp=F
DIIS: error= 5.90D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -108.960503143077 IErMin= 7 ErrMin= 5.90D-07
ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 5.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.128D-04-0.223D-03-0.573D-03 0.373D-02 0.330D-01-0.289D+00
Coeff-Com: 0.125D+01
Coeff: 0.128D-04-0.223D-03-0.573D-03 0.373D-02 0.330D-01-0.289D+00
Coeff: 0.125D+01
Gap= 0.719 Goal= None Shift= 0.000
RMSDP=1.07D-07 MaxDP=1.89D-06 DE=-1.25D-09 OVMax= 1.52D-06
Cycle 8 Pass 1 IDiag 1:
E= -108.960503143085 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 8.47D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -108.960503143085 IErMin= 8 ErrMin= 8.47D-08
ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-14 BMatP= 4.20D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.220D-05 0.397D-04 0.105D-03-0.704D-03-0.448D-02 0.448D-01
Coeff-Com: -0.287D+00 0.125D+01
Coeff: -0.220D-05 0.397D-04 0.105D-03-0.704D-03-0.448D-02 0.448D-01
Coeff: -0.287D+00 0.125D+01
Gap= 0.719 Goal= None Shift= 0.000
RMSDP=1.25D-08 MaxDP=1.67D-07 DE=-8.41D-12 OVMax= 2.25D-07
Cycle 9 Pass 1 IDiag 1:
E= -108.960503143085 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.06D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -108.960503143085 IErMin= 9 ErrMin= 3.06D-09
ErrMax= 3.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-16 BMatP= 7.02D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.337D-06-0.610D-05-0.166D-04 0.112D-03 0.549D-03-0.602D-02
Coeff-Com: 0.437D-01-0.236D+00 0.120D+01
Coeff: 0.337D-06-0.610D-05-0.166D-04 0.112D-03 0.549D-03-0.602D-02
Coeff: 0.437D-01-0.236D+00 0.120D+01
Gap= 0.719 Goal= None Shift= 0.000
RMSDP=2.89D-09 MaxDP=5.68D-08 DE=-1.71D-13 OVMax= 1.72D-08
SCF Done: E(ROHF) = -108.960503143 A.U. after 9 cycles
NFock= 9 Conv=0.29D-08 -V/T= 2.0028
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.086509561964D+02 PE=-3.027317426932D+02 EE= 6.152192448272D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 8.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 5.61D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.23D-04
Largest core mixing into a valence orbital is 6.32D-05
Largest valence mixing into a core orbital is 1.23D-04
Largest core mixing into a valence orbital is 6.32D-05
Range of M.O.s used for correlation: 3 46
NBasis= 46 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39
**** Warning!!: The largest alpha MO coefficient is 0.30903917D+02
**** Warning!!: The largest beta MO coefficient is 0.30903917D+02
Singles contribution to E2= -0.2182003850D-17
Leave Link 801 at Thu Apr 4 19:09:16 2019, MaxMem= 13421772800 cpu: 3.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 13421562785
LASXX= 25106 LTotXX= 25106 LenRXX= 52852
LTotAB= 27746 MaxLAS= 160160 LenRXY= 0
NonZer= 77958 LenScr= 720896 LnRSAI= 160160
LnScr1= 720896 LExtra= 0 Total= 1654804
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 5 LenV= 13421562785
LASXX= 25106 LTotXX= 25106 LenRXX= 46804
LTotAB= 21698 MaxLAS= 160160 LenRXY= 0
NonZer= 71910 LenScr= 720896 LnRSAI= 160160
LnScr1= 720896 LExtra= 0 Total= 1648756
MaxDsk= -1 SrtSym= T 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 = 0.1520106054D-01 E2= -0.4233121841D-01
alpha-beta T2 = 0.8294772083D-01 E2= -0.2328656730D+00
beta-beta T2 = 0.1520106054D-01 E2= -0.4233121841D-01
ANorm= 0.1055153942D+01
E2 = -0.3175281098D+00 EUMP2 = -0.10927803125288D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10896050314D+03 E(PMP2)= -0.10927803125D+03
Leave Link 804 at Thu Apr 4 19:09:16 2019, MaxMem= 13421772800 cpu: 4.1
(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=1410927.
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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.20220004D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.0420476D-02 conv= 1.00D-05.
RLE energy= -0.3108724379
E3= 0.47761671D-02 EROMP3= -0.10927325509D+03
E4(SDQ)= -0.85654216D-02 ROMP4(SDQ)= -0.10928182051D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.31072994 E(Corr)= -109.27123309
NORM(A)= 0.10524403D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.9022785D-01 conv= 1.00D-05.
RLE energy= -0.3099261545
DE(Corr)= -0.30577993 E(CORR)= -109.26628307 Delta= 4.95D-03
NORM(A)= 0.10518876D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.2226137D-01 conv= 1.00D-05.
RLE energy= -0.3169209080
DE(Corr)= -0.30808753 E(CORR)= -109.26859067 Delta=-2.31D-03
NORM(A)= 0.10559902D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 9.9969454D-02 conv= 1.00D-05.
RLE energy= -0.3203835710
DE(Corr)= -0.31616289 E(CORR)= -109.27666603 Delta=-8.08D-03
NORM(A)= 0.10600860D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.5030872D-02 conv= 1.00D-05.
RLE energy= -0.3200595593
DE(Corr)= -0.32077711 E(CORR)= -109.28128025 Delta=-4.61D-03
NORM(A)= 0.10597046D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.9515009D-03 conv= 1.00D-05.
RLE energy= -0.3200427376
DE(Corr)= -0.31993960 E(CORR)= -109.28044274 Delta= 8.38D-04
NORM(A)= 0.10597855D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.4697313D-04 conv= 1.00D-05.
RLE energy= -0.3200572674
DE(Corr)= -0.32006086 E(CORR)= -109.28056400 Delta=-1.21D-04
NORM(A)= 0.10597920D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.7410583D-04 conv= 1.00D-05.
RLE energy= -0.3200598190
DE(Corr)= -0.32005933 E(CORR)= -109.28056248 Delta= 1.53D-06
NORM(A)= 0.10597930D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.8937884D-05 conv= 1.00D-05.
RLE energy= -0.3200592923
DE(Corr)= -0.32005928 E(CORR)= -109.28056242 Delta= 5.69D-08
NORM(A)= 0.10597927D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.3942383D-05 conv= 1.00D-05.
RLE energy= -0.3200594850
DE(Corr)= -0.32005939 E(CORR)= -109.28056254 Delta=-1.18D-07
NORM(A)= 0.10597928D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.1513072D-06 conv= 1.00D-05.
RLE energy= -0.3200594282
DE(Corr)= -0.32005942 E(CORR)= -109.28056256 Delta=-2.74D-08
NORM(A)= 0.10597928D+01
CI/CC converged in 11 iterations to DelEn=-2.74D-08 Conv= 1.00D-07 ErrA1= 4.15D-06 Conv= 1.00D-05
Largest amplitude= 5.67D-02
Time for triples= 2552.87 seconds.
T4(CCSD)= -0.14095495D-01
T5(CCSD)= 0.64578326D-03
CCSD(T)= -0.10929401228D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:11:19 2019, MaxMem= 13421772800 cpu: 2850.6
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PIG)
(PIG) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU)
(DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG)
(SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG)
(DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -15.69880 -15.69540 -1.47853 -0.78153 -0.63427
Alpha occ. eigenvalues -- -0.61497 -0.61497
Alpha virt. eigenvalues -- 0.10383 0.12419 0.12419 0.14018 0.15042
Alpha virt. eigenvalues -- 0.15042 0.19616 0.25279 0.25279 0.32526
Alpha virt. eigenvalues -- 0.58605 0.58605 0.69063 0.71330 0.80066
Alpha virt. eigenvalues -- 0.80066 0.86614 0.86614 0.94723 0.98159
Alpha virt. eigenvalues -- 0.98159 1.08429 1.08429 1.13563 1.33125
Alpha virt. eigenvalues -- 1.38396 1.38396 1.90121 2.22372 2.22372
Alpha virt. eigenvalues -- 2.24453 2.24453 2.65189 2.65189 2.95635
Alpha virt. eigenvalues -- 2.99690 3.13272 3.13272 3.33595
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -15.69880 -15.69540 -1.47853 -0.78153 -0.63427
1 1 N 1S 0.70506 0.70561 -0.15796 -0.14356 -0.05180
2 2S 0.01186 0.01323 0.32911 0.32021 0.10877
3 3S -0.00166 -0.02868 0.20107 0.60748 0.28083
4 4S 0.00000 -0.00978 -0.00475 0.15683 0.04762
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 -0.00172 -0.00210 -0.21717 0.21506 0.45271
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 0.00230 0.01413 -0.03882 -0.00308 0.20340
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 0.00032 0.00208 0.00736 -0.02209 0.00107
14 8D 0 0.00047 0.00123 0.02865 -0.01132 -0.02435
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00189 -0.00328 0.00257 0.02394 -0.00336
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 N 1S 0.70506 -0.70561 -0.15796 0.14356 -0.05180
25 2S 0.01186 -0.01323 0.32911 -0.32021 0.10877
26 3S -0.00166 0.02868 0.20107 -0.60748 0.28083
27 4S 0.00000 0.00978 -0.00475 -0.15683 0.04762
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 0.00172 -0.00210 0.21717 0.21506 -0.45271
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 -0.00230 0.01413 0.03882 -0.00308 -0.20340
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 -0.00032 0.00208 -0.00736 -0.02209 -0.00107
37 8D 0 0.00047 -0.00123 0.02865 0.01132 -0.02435
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 -0.00189 0.00328 0.00257 -0.02394 -0.00336
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
6 7 8 9 10
(PIU)--O (PIU)--O (SGU)--V (PIG)--V (PIG)--V
Eigenvalues -- -0.61497 -0.61497 0.10383 0.12419 0.12419
1 1 N 1S 0.00000 0.00000 -0.02733 0.00000 0.00000
2 2S 0.00000 0.00000 0.02167 0.00000 0.00000
3 3S 0.00000 0.00000 1.43695 0.00000 0.00000
4 4S 0.00000 0.00000 13.93227 0.00000 0.00000
5 5PX 0.42753 0.00000 0.00000 0.30609 0.00000
6 5PY 0.00000 0.42753 0.00000 0.00000 0.30609
7 5PZ 0.00000 0.00000 0.02323 0.00000 0.00000
8 6PX 0.24292 0.00000 0.00000 0.36913 0.00000
9 6PY 0.00000 0.24292 0.00000 0.00000 0.36913
10 6PZ 0.00000 0.00000 -0.91100 0.00000 0.00000
11 7PX 0.01278 0.00000 0.00000 1.37243 0.00000
12 7PY 0.00000 0.01278 0.00000 0.00000 1.37243
13 7PZ 0.00000 0.00000 -4.07406 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.00685 0.00000 0.00000
15 8D+1 -0.04378 0.00000 0.00000 0.02162 0.00000
16 8D-1 0.00000 -0.04378 0.00000 0.00000 0.02162
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.23315 0.00000 0.00000
20 9D+1 -0.01660 0.00000 0.00000 -0.04179 0.00000
21 9D-1 0.00000 -0.01660 0.00000 0.00000 -0.04179
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 N 1S 0.00000 0.00000 0.02733 0.00000 0.00000
25 2S 0.00000 0.00000 -0.02167 0.00000 0.00000
26 3S 0.00000 0.00000 -1.43695 0.00000 0.00000
27 4S 0.00000 0.00000 -13.93227 0.00000 0.00000
28 5PX 0.42753 0.00000 0.00000 -0.30609 0.00000
29 5PY 0.00000 0.42753 0.00000 0.00000 -0.30609
30 5PZ 0.00000 0.00000 0.02323 0.00000 0.00000
31 6PX 0.24292 0.00000 0.00000 -0.36913 0.00000
32 6PY 0.00000 0.24292 0.00000 0.00000 -0.36913
33 6PZ 0.00000 0.00000 -0.91100 0.00000 0.00000
34 7PX 0.01278 0.00000 0.00000 -1.37243 0.00000
35 7PY 0.00000 0.01278 0.00000 0.00000 -1.37243
36 7PZ 0.00000 0.00000 -4.07406 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00685 0.00000 0.00000
38 8D+1 0.04378 0.00000 0.00000 0.02162 0.00000
39 8D-1 0.00000 0.04378 0.00000 0.00000 0.02162
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 -0.23315 0.00000 0.00000
43 9D+1 0.01660 0.00000 0.00000 -0.04179 0.00000
44 9D-1 0.00000 0.01660 0.00000 0.00000 -0.04179
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
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.14018 0.15042 0.15042 0.19616 0.25279
1 1 N 1S 0.03639 0.00000 0.00000 -0.02764 0.00000
2 2S -0.04913 0.00000 0.00000 0.05927 0.00000
3 3S -0.48326 0.00000 0.00000 0.69373 0.00000
4 4S 0.83716 0.00000 0.00000 -0.30317 0.00000
5 5PX 0.00000 0.00000 -0.10053 0.00000 -0.34097
6 5PY 0.00000 -0.10053 0.00000 0.00000 0.00000
7 5PZ -0.08963 0.00000 0.00000 -0.00567 0.00000
8 6PX 0.00000 0.00000 -0.22772 0.00000 -0.43723
9 6PY 0.00000 -0.22772 0.00000 0.00000 0.00000
10 6PZ -0.21909 0.00000 0.00000 0.14794 0.00000
11 7PX 0.00000 0.00000 0.60682 0.00000 1.90229
12 7PY 0.00000 0.60682 0.00000 0.00000 0.00000
13 7PZ 0.85291 0.00000 0.00000 1.56137 0.00000
14 8D 0 0.00382 0.00000 0.00000 0.02752 0.00000
15 8D+1 0.00000 0.00000 0.01674 0.00000 0.00442
16 8D-1 0.00000 0.01674 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.01728 0.00000 0.00000 -0.18904 0.00000
20 9D+1 0.00000 0.00000 -0.01265 0.00000 -0.15741
21 9D-1 0.00000 -0.01265 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 N 1S 0.03639 0.00000 0.00000 -0.02764 0.00000
25 2S -0.04913 0.00000 0.00000 0.05927 0.00000
26 3S -0.48326 0.00000 0.00000 0.69373 0.00000
27 4S 0.83716 0.00000 0.00000 -0.30317 0.00000
28 5PX 0.00000 0.00000 -0.10053 0.00000 0.34097
29 5PY 0.00000 -0.10053 0.00000 0.00000 0.00000
30 5PZ 0.08963 0.00000 0.00000 0.00567 0.00000
31 6PX 0.00000 0.00000 -0.22772 0.00000 0.43723
32 6PY 0.00000 -0.22772 0.00000 0.00000 0.00000
33 6PZ 0.21909 0.00000 0.00000 -0.14794 0.00000
34 7PX 0.00000 0.00000 0.60682 0.00000 -1.90229
35 7PY 0.00000 0.60682 0.00000 0.00000 0.00000
36 7PZ -0.85291 0.00000 0.00000 -1.56137 0.00000
37 8D 0 0.00382 0.00000 0.00000 0.02752 0.00000
38 8D+1 0.00000 0.00000 -0.01674 0.00000 0.00442
39 8D-1 0.00000 -0.01674 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 0.01728 0.00000 0.00000 -0.18904 0.00000
43 9D+1 0.00000 0.00000 0.01265 0.00000 -0.15741
44 9D-1 0.00000 0.01265 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
(PIG)--V (SGU)--V (DLTG)-- (DLTG)-- (SGG)--V
Eigenvalues -- 0.25279 0.32526 0.58605 0.58605 0.69063
1 1 N 1S 0.00000 0.02042 0.00000 0.00000 0.03991
2 2S 0.00000 -0.22536 0.00000 0.00000 -0.09093
3 3S 0.00000 4.24497 0.00000 0.00000 1.04382
4 4S 0.00000 27.46503 0.00000 0.00000 -0.36611
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.34097 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.05959 0.00000 0.00000 0.12304
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY -0.43723 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -3.33485 0.00000 0.00000 0.14732
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 1.90229 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -6.48323 0.00000 0.00000 1.06378
14 8D 0 0.00000 0.03250 0.00000 0.00000 -0.01089
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00442 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.00413 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.00413 0.00000
19 9D 0 0.00000 0.71031 0.00000 0.00000 -1.01326
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.15741 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.55937 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.55937 0.00000
24 2 N 1S 0.00000 -0.02042 0.00000 0.00000 0.03991
25 2S 0.00000 0.22536 0.00000 0.00000 -0.09093
26 3S 0.00000 -4.24497 0.00000 0.00000 1.04382
27 4S 0.00000 -27.46503 0.00000 0.00000 -0.36611
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.34097 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 -0.05959 0.00000 0.00000 -0.12304
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.43723 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 -3.33485 0.00000 0.00000 -0.14732
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY -1.90229 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 -6.48323 0.00000 0.00000 -1.06378
37 8D 0 0.00000 -0.03250 0.00000 0.00000 -0.01089
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00442 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 -0.00413 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 -0.00413 0.00000
42 9D 0 0.00000 -0.71031 0.00000 0.00000 -1.01326
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 -0.15741 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.55937 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.55937 0.00000
21 22 23 24 25
(SGU)--V (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
Eigenvalues -- 0.71330 0.80066 0.80066 0.86614 0.86614
1 1 N 1S -0.07241 0.00000 0.00000 0.00000 0.00000
2 2S 0.14084 0.00000 0.00000 0.00000 0.00000
3 3S 1.22557 0.00000 0.00000 0.00000 0.00000
4 4S 2.18495 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.14024 0.00000 0.00000
6 5PY 0.00000 -0.14024 0.00000 0.00000 0.00000
7 5PZ -0.22869 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.61278 0.00000 0.00000
9 6PY 0.00000 0.61278 0.00000 0.00000 0.00000
10 6PZ -1.27989 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.21996 0.00000 0.00000
12 7PY 0.00000 -0.21996 0.00000 0.00000 0.00000
13 7PZ -0.31304 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.01672 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00624 0.00000 0.00000
16 8D-1 0.00000 0.00624 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.04007 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.04007
19 9D 0 -0.48698 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.77407 0.00000 0.00000
21 9D-1 0.00000 0.77407 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 1.15831 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.15831
24 2 N 1S 0.07241 0.00000 0.00000 0.00000 0.00000
25 2S -0.14084 0.00000 0.00000 0.00000 0.00000
26 3S -1.22557 0.00000 0.00000 0.00000 0.00000
27 4S -2.18495 0.00000 0.00000 0.00000 0.00000
28 5PX 0.00000 0.00000 -0.14024 0.00000 0.00000
29 5PY 0.00000 -0.14024 0.00000 0.00000 0.00000
30 5PZ -0.22869 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.61278 0.00000 0.00000
32 6PY 0.00000 0.61278 0.00000 0.00000 0.00000
33 6PZ -1.27989 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 -0.21996 0.00000 0.00000
35 7PY 0.00000 -0.21996 0.00000 0.00000 0.00000
36 7PZ -0.31304 0.00000 0.00000 0.00000 0.00000
37 8D 0 -0.01672 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 -0.00624 0.00000 0.00000
39 8D-1 0.00000 -0.00624 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.04007 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.04007
42 9D 0 0.48698 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 -0.77407 0.00000 0.00000
44 9D-1 0.00000 -0.77407 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 -1.15831 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 -1.15831
26 27 28 29 30
(SGU)--V (PIG)--V (PIG)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.94723 0.98159 0.98159 1.08429 1.08429
1 1 N 1S -0.14207 0.00000 0.00000 0.00000 0.00000
2 2S -0.11779 0.00000 0.00000 0.00000 0.00000
3 3S 17.31510 0.00000 0.00000 0.00000 0.00000
4 4S 21.36465 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.42921 0.00000 0.68208 0.00000
6 5PY 0.00000 0.00000 0.42921 0.00000 0.68208
7 5PZ 0.12200 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 2.41305 0.00000 -0.60881 0.00000
9 6PY 0.00000 0.00000 2.41305 0.00000 -0.60881
10 6PZ -10.85901 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.95234 0.00000 0.22600 0.00000
12 7PY 0.00000 0.00000 0.95234 0.00000 0.22600
13 7PZ -4.64366 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.05385 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.08300 0.00000 -0.07753 0.00000
16 8D-1 0.00000 0.00000 0.08300 0.00000 -0.07753
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 2.65096 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 -2.17409 0.00000 0.32948 0.00000
21 9D-1 0.00000 0.00000 -2.17409 0.00000 0.32948
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 N 1S 0.14207 0.00000 0.00000 0.00000 0.00000
25 2S 0.11779 0.00000 0.00000 0.00000 0.00000
26 3S -17.31510 0.00000 0.00000 0.00000 0.00000
27 4S -21.36465 0.00000 0.00000 0.00000 0.00000
28 5PX 0.00000 -0.42921 0.00000 0.68208 0.00000
29 5PY 0.00000 0.00000 -0.42921 0.00000 0.68208
30 5PZ 0.12200 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 -2.41305 0.00000 -0.60881 0.00000
32 6PY 0.00000 0.00000 -2.41305 0.00000 -0.60881
33 6PZ -10.85901 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 -0.95234 0.00000 0.22600 0.00000
35 7PY 0.00000 0.00000 -0.95234 0.00000 0.22600
36 7PZ -4.64366 0.00000 0.00000 0.00000 0.00000
37 8D 0 -0.05385 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.08300 0.00000 0.07753 0.00000
39 8D-1 0.00000 0.00000 0.08300 0.00000 0.07753
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 -2.65096 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 -2.17409 0.00000 -0.32948 0.00000
44 9D-1 0.00000 0.00000 -2.17409 0.00000 -0.32948
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
(SGG)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V
Eigenvalues -- 1.13563 1.33125 1.38396 1.38396 1.90121
1 1 N 1S 0.05975 -0.06055 0.00000 0.00000 -0.08271
2 2S -0.47814 0.23959 0.00000 0.00000 -1.43358
3 3S 1.47703 1.48022 0.00000 0.00000 0.01155
4 4S -0.61891 -0.02456 0.00000 0.00000 0.21882
5 5PX 0.00000 0.00000 -0.62248 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.62248 0.00000
7 5PZ -0.56313 -0.74567 0.00000 0.00000 0.24460
8 6PX 0.00000 0.00000 4.83201 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 4.83201 0.00000
10 6PZ 1.31157 -0.31172 0.00000 0.00000 -1.46293
11 7PX 0.00000 0.00000 -0.17822 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.17822 0.00000
13 7PZ 0.02661 -0.09389 0.00000 0.00000 -0.46501
14 8D 0 0.02733 -0.30018 0.00000 0.00000 -0.26789
15 8D+1 0.00000 0.00000 -0.04158 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.04158 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.60449 0.68166 0.00000 0.00000 1.47928
20 9D+1 0.00000 0.00000 -2.46606 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -2.46606 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 N 1S 0.05975 0.06055 0.00000 0.00000 -0.08271
25 2S -0.47814 -0.23959 0.00000 0.00000 -1.43358
26 3S 1.47703 -1.48022 0.00000 0.00000 0.01155
27 4S -0.61891 0.02456 0.00000 0.00000 0.21882
28 5PX 0.00000 0.00000 0.62248 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.62248 0.00000
30 5PZ 0.56313 -0.74567 0.00000 0.00000 -0.24460
31 6PX 0.00000 0.00000 -4.83201 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 -4.83201 0.00000
33 6PZ -1.31157 -0.31172 0.00000 0.00000 1.46293
34 7PX 0.00000 0.00000 0.17822 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.17822 0.00000
36 7PZ -0.02661 -0.09389 0.00000 0.00000 0.46501
37 8D 0 0.02733 0.30018 0.00000 0.00000 -0.26789
38 8D+1 0.00000 0.00000 -0.04158 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 -0.04158 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 -0.60449 -0.68166 0.00000 0.00000 1.47928
43 9D+1 0.00000 0.00000 -2.46606 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 -2.46606 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
(PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (DLTU)--
Eigenvalues -- 2.22372 2.22372 2.24453 2.24453 2.65189
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.21297 0.00000 0.00000 0.00000
6 5PY 0.21297 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.22410 0.00000 0.00000 0.00000
9 6PY -0.22410 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.05815 0.00000 0.00000 0.00000
12 7PY 0.05815 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.71053 0.00000 0.00000 0.00000
16 8D-1 0.71053 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.78200 0.88998
18 8D-2 0.00000 0.00000 0.78200 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 -0.49434 0.00000 0.00000 0.00000
21 9D-1 -0.49434 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.36397 -0.58282
23 9D-2 0.00000 0.00000 -0.36397 0.00000 0.00000
24 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
25 2S 0.00000 0.00000 0.00000 0.00000 0.00000
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
27 4S 0.00000 0.00000 0.00000 0.00000 0.00000
28 5PX 0.00000 0.21297 0.00000 0.00000 0.00000
29 5PY 0.21297 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 -0.22410 0.00000 0.00000 0.00000
32 6PY -0.22410 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.05815 0.00000 0.00000 0.00000
35 7PY 0.05815 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 -0.71053 0.00000 0.00000 0.00000
39 8D-1 -0.71053 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.78200 -0.88998
41 8D-2 0.00000 0.00000 0.78200 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.49434 0.00000 0.00000 0.00000
44 9D-1 0.49434 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 -0.36397 0.58282
46 9D-2 0.00000 0.00000 -0.36397 0.00000 0.00000
41 42 43 44 45
(DLTU)-- (SGG)--V (SGU)--V (PIG)--V (PIG)--V
Eigenvalues -- 2.65189 2.95635 2.99690 3.13272 3.13272
1 1 N 1S 0.00000 0.08106 -0.21272 0.00000 0.00000
2 2S 0.00000 1.01713 -2.46794 0.00000 0.00000
3 3S 0.00000 -0.43504 30.90392 0.00000 0.00000
4 4S 0.00000 -0.01948 15.25296 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.29773
6 5PY 0.00000 0.00000 0.00000 -0.29773 0.00000
7 5PZ 0.00000 -0.43408 -0.48014 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.84661
9 6PY 0.00000 0.00000 0.00000 0.84661 0.00000
10 6PZ 0.00000 0.85183 -16.41175 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.35392
12 7PY 0.00000 0.00000 0.00000 0.35392 0.00000
13 7PZ 0.00000 -0.18449 -3.20264 0.00000 0.00000
14 8D 0 0.00000 -0.80972 0.31693 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.15307
16 8D-1 0.00000 0.00000 0.00000 1.15307 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.88998 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.23390 3.58532 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.87363
21 9D-1 0.00000 0.00000 0.00000 -0.87363 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 -0.58282 0.00000 0.00000 0.00000 0.00000
24 2 N 1S 0.00000 0.08106 0.21272 0.00000 0.00000
25 2S 0.00000 1.01713 2.46794 0.00000 0.00000
26 3S 0.00000 -0.43504 -30.90392 0.00000 0.00000
27 4S 0.00000 -0.01948 -15.25296 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.29773
29 5PY 0.00000 0.00000 0.00000 0.29773 0.00000
30 5PZ 0.00000 0.43408 -0.48014 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.84661
32 6PY 0.00000 0.00000 0.00000 -0.84661 0.00000
33 6PZ 0.00000 -0.85183 -16.41175 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.35392
35 7PY 0.00000 0.00000 0.00000 -0.35392 0.00000
36 7PZ 0.00000 0.18449 -3.20264 0.00000 0.00000
37 8D 0 0.00000 -0.80972 -0.31693 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 1.15307
39 8D-1 0.00000 0.00000 0.00000 1.15307 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 -0.88998 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.23390 -3.58532 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.87363
44 9D-1 0.00000 0.00000 0.00000 -0.87363 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.58282 0.00000 0.00000 0.00000 0.00000
46
(SGU)--V
Eigenvalues -- 3.33595
1 1 N 1S 0.00032
2 2S -0.92562
3 3S 1.64362
4 4S 1.69137
5 5PX 0.00000
6 5PY 0.00000
7 5PZ 0.97877
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -0.77380
11 7PX 0.00000
12 7PY 0.00000
13 7PZ -0.43195
14 8D 0 -1.19727
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 9D 0 0.61464
20 9D+1 0.00000
21 9D-1 0.00000
22 9D+2 0.00000
23 9D-2 0.00000
24 2 N 1S -0.00032
25 2S 0.92562
26 3S -1.64362
27 4S -1.69137
28 5PX 0.00000
29 5PY 0.00000
30 5PZ 0.97877
31 6PX 0.00000
32 6PY 0.00000
33 6PZ -0.77380
34 7PX 0.00000
35 7PY 0.00000
36 7PZ -0.43195
37 8D 0 1.19727
38 8D+1 0.00000
39 8D-1 0.00000
40 8D+2 0.00000
41 8D-2 0.00000
42 9D 0 -0.61464
43 9D+1 0.00000
44 9D-1 0.00000
45 9D+2 0.00000
46 9D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04324
2 2S -0.08590 0.22300
3 3S -0.15493 0.29085 0.48916
4 4S -0.03114 0.05371 0.10797 0.02698
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18278
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.02271 0.04658 0.21418 0.05633 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10385
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00763 0.00858 0.04704 0.00925 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00546
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00365 -0.00450 -0.01170 -0.00347 0.00000
14 8D 0 -0.00044 0.00318 -0.00799 -0.00308 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01872
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00732 0.00808 0.01422 0.00362 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00710
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 N 1S 0.00625 -0.01262 0.05998 0.02770 0.00000
25 2S -0.01262 0.01758 -0.09744 -0.04647 0.00000
26 3S 0.05998 -0.09744 -0.25056 -0.08313 0.00000
27 4S 0.02770 -0.04647 -0.08313 -0.02240 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.18278
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.04200 0.09109 0.04723 0.01116 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.10385
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.01319 -0.01017 -0.05159 -0.01049 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00546
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00563 -0.00959 -0.01526 -0.00350 0.00000
37 8D 0 -0.00543 0.01039 0.00583 0.00049 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01872
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 0.00418 -0.00716 -0.01506 -0.00396 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00710
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
6 7 8 9 10
6 5PY 0.18278
7 5PZ 0.00000 0.29837
8 6PX 0.00000 0.00000 0.05901
9 6PY 0.10385 0.00000 0.00000 0.05901
10 6PZ 0.00000 0.09982 0.00000 0.00000 0.04309
11 7PX 0.00000 0.00000 0.00310 0.00000 0.00000
12 7PY 0.00546 0.00000 0.00000 0.00310 0.00000
13 7PZ 0.00000 -0.00587 0.00000 0.00000 0.00003
14 8D 0 0.00000 -0.01968 0.00000 0.00000 -0.00601
15 8D+1 0.00000 0.00000 -0.01063 0.00000 0.00000
16 8D-1 -0.01872 0.00000 0.00000 -0.01063 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00308 0.00000 0.00000 -0.00091
20 9D+1 0.00000 0.00000 -0.00403 0.00000 0.00000
21 9D-1 -0.00710 0.00000 0.00000 -0.00403 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 N 1S 0.00000 0.04200 0.00000 0.00000 -0.01319
25 2S 0.00000 -0.09109 0.00000 0.00000 0.01017
26 3S 0.00000 -0.04723 0.00000 0.00000 0.05159
27 4S 0.00000 -0.01116 0.00000 0.00000 0.01049
28 5PX 0.00000 0.00000 0.10385 0.00000 0.00000
29 5PY 0.18278 0.00000 0.00000 0.10385 0.00000
30 5PZ 0.00000 -0.20586 0.00000 0.00000 -0.10120
31 6PX 0.00000 0.00000 0.05901 0.00000 0.00000
32 6PY 0.10385 0.00000 0.00000 0.05901 0.00000
33 6PZ 0.00000 -0.10120 0.00000 0.00000 -0.04268
34 7PX 0.00000 0.00000 0.00310 0.00000 0.00000
35 7PY 0.00546 0.00000 0.00000 0.00310 0.00000
36 7PZ 0.00000 -0.00364 0.00000 0.00000 0.00016
37 8D 0 0.00000 -0.01481 0.00000 0.00000 -0.00612
38 8D+1 0.00000 0.00000 0.01063 0.00000 0.00000
39 8D-1 0.01872 0.00000 0.00000 0.01063 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 -0.00723 0.00000 0.00000 -0.00067
43 9D+1 0.00000 0.00000 0.00403 0.00000 0.00000
44 9D-1 0.00710 0.00000 0.00000 0.00403 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
11 12 13 14 15
11 7PX 0.00016
12 7PY 0.00000 0.00016
13 7PZ 0.00000 0.00000 0.00055
14 8D 0 0.00000 0.00000 0.00044 0.00154
15 8D+1 -0.00056 0.00000 0.00000 0.00000 0.00192
16 8D-1 0.00000 -0.00056 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00052 -0.00012 0.00000
20 9D+1 -0.00021 0.00000 0.00000 0.00000 0.00073
21 9D-1 0.00000 -0.00021 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 N 1S 0.00000 0.00000 -0.00563 -0.00543 0.00000
25 2S 0.00000 0.00000 0.00959 0.01039 0.00000
26 3S 0.00000 0.00000 0.01526 0.00583 0.00000
27 4S 0.00000 0.00000 0.00350 0.00049 0.00000
28 5PX 0.00546 0.00000 0.00000 0.00000 -0.01872
29 5PY 0.00000 0.00546 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.00364 0.01481 0.00000
31 6PX 0.00310 0.00000 0.00000 0.00000 -0.01063
32 6PY 0.00000 0.00310 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00016 0.00612 0.00000
34 7PX 0.00016 0.00000 0.00000 0.00000 -0.00056
35 7PY 0.00000 0.00016 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00044 0.00007 0.00000
37 8D 0 0.00000 0.00000 -0.00007 0.00128 0.00000
38 8D+1 0.00056 0.00000 0.00000 0.00000 -0.00192
39 8D-1 0.00000 0.00056 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 0.00055 0.00043 0.00000
43 9D+1 0.00021 0.00000 0.00000 0.00000 -0.00073
44 9D-1 0.00000 0.00021 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 0.00192
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00061
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028
21 9D-1 0.00073 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 N 1S 0.00000 0.00000 0.00000 0.00418 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00716 0.00000
26 3S 0.00000 0.00000 0.00000 -0.01506 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00396 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00710
29 5PY -0.01872 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00723 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00403
32 6PY -0.01063 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00067 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00021
35 7PY -0.00056 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 -0.00055 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00043 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00073
39 8D-1 -0.00192 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 -0.00056 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00028
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 0.00028
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 N 1S 0.00000 0.00000 0.00000 1.04324
25 2S 0.00000 0.00000 0.00000 -0.08590 0.22300
26 3S 0.00000 0.00000 0.00000 -0.15493 0.29085
27 4S 0.00000 0.00000 0.00000 -0.03114 0.05371
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY -0.00710 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.02271 -0.04658
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY -0.00403 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 -0.00763 -0.00858
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 -0.00365 0.00450
37 8D 0 0.00000 0.00000 0.00000 -0.00044 0.00318
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 -0.00073 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 -0.00732 0.00808
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 -0.00028 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 0.48916
27 4S 0.10797 0.02698
28 5PX 0.00000 0.00000 0.18278
29 5PY 0.00000 0.00000 0.00000 0.18278
30 5PZ -0.21418 -0.05633 0.00000 0.00000 0.29837
31 6PX 0.00000 0.00000 0.10385 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.10385 0.00000
33 6PZ -0.04704 -0.00925 0.00000 0.00000 0.09982
34 7PX 0.00000 0.00000 0.00546 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00546 0.00000
36 7PZ 0.01170 0.00347 0.00000 0.00000 -0.00587
37 8D 0 -0.00799 -0.00308 0.00000 0.00000 0.01968
38 8D+1 0.00000 0.00000 0.01872 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.01872 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 0.01422 0.00362 0.00000 0.00000 -0.00308
43 9D+1 0.00000 0.00000 0.00710 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00710 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 0.05901
32 6PY 0.00000 0.05901
33 6PZ 0.00000 0.00000 0.04309
34 7PX 0.00310 0.00000 0.00000 0.00016
35 7PY 0.00000 0.00310 0.00000 0.00000 0.00016
36 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00601 0.00000 0.00000
38 8D+1 0.01063 0.00000 0.00000 0.00056 0.00000
39 8D-1 0.00000 0.01063 0.00000 0.00000 0.00056
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 0.00091 0.00000 0.00000
43 9D+1 0.00403 0.00000 0.00000 0.00021 0.00000
44 9D-1 0.00000 0.00403 0.00000 0.00000 0.00021
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 0.00055
37 8D 0 -0.00044 0.00154
38 8D+1 0.00000 0.00000 0.00192
39 8D-1 0.00000 0.00000 0.00000 0.00192
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 0.00052 -0.00012 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00073 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00073 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 0.00061
43 9D+1 0.00000 0.00000 0.00028
44 9D-1 0.00000 0.00000 0.00000 0.00028
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
46
46 9D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04324
2 2S -0.08590 0.22300
3 3S -0.15493 0.29085 0.48916
4 4S -0.03114 0.05371 0.10797 0.02698
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18278
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.02271 0.04658 0.21418 0.05633 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10385
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00763 0.00858 0.04704 0.00925 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00546
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00365 -0.00450 -0.01170 -0.00347 0.00000
14 8D 0 -0.00044 0.00318 -0.00799 -0.00308 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01872
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00732 0.00808 0.01422 0.00362 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00710
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 N 1S 0.00625 -0.01262 0.05998 0.02770 0.00000
25 2S -0.01262 0.01758 -0.09744 -0.04647 0.00000
26 3S 0.05998 -0.09744 -0.25056 -0.08313 0.00000
27 4S 0.02770 -0.04647 -0.08313 -0.02240 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.18278
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.04200 0.09109 0.04723 0.01116 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.10385
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.01319 -0.01017 -0.05159 -0.01049 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00546
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00563 -0.00959 -0.01526 -0.00350 0.00000
37 8D 0 -0.00543 0.01039 0.00583 0.00049 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01872
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 0.00418 -0.00716 -0.01506 -0.00396 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00710
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
6 7 8 9 10
6 5PY 0.18278
7 5PZ 0.00000 0.29837
8 6PX 0.00000 0.00000 0.05901
9 6PY 0.10385 0.00000 0.00000 0.05901
10 6PZ 0.00000 0.09982 0.00000 0.00000 0.04309
11 7PX 0.00000 0.00000 0.00310 0.00000 0.00000
12 7PY 0.00546 0.00000 0.00000 0.00310 0.00000
13 7PZ 0.00000 -0.00587 0.00000 0.00000 0.00003
14 8D 0 0.00000 -0.01968 0.00000 0.00000 -0.00601
15 8D+1 0.00000 0.00000 -0.01063 0.00000 0.00000
16 8D-1 -0.01872 0.00000 0.00000 -0.01063 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00308 0.00000 0.00000 -0.00091
20 9D+1 0.00000 0.00000 -0.00403 0.00000 0.00000
21 9D-1 -0.00710 0.00000 0.00000 -0.00403 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 N 1S 0.00000 0.04200 0.00000 0.00000 -0.01319
25 2S 0.00000 -0.09109 0.00000 0.00000 0.01017
26 3S 0.00000 -0.04723 0.00000 0.00000 0.05159
27 4S 0.00000 -0.01116 0.00000 0.00000 0.01049
28 5PX 0.00000 0.00000 0.10385 0.00000 0.00000
29 5PY 0.18278 0.00000 0.00000 0.10385 0.00000
30 5PZ 0.00000 -0.20586 0.00000 0.00000 -0.10120
31 6PX 0.00000 0.00000 0.05901 0.00000 0.00000
32 6PY 0.10385 0.00000 0.00000 0.05901 0.00000
33 6PZ 0.00000 -0.10120 0.00000 0.00000 -0.04268
34 7PX 0.00000 0.00000 0.00310 0.00000 0.00000
35 7PY 0.00546 0.00000 0.00000 0.00310 0.00000
36 7PZ 0.00000 -0.00364 0.00000 0.00000 0.00016
37 8D 0 0.00000 -0.01481 0.00000 0.00000 -0.00612
38 8D+1 0.00000 0.00000 0.01063 0.00000 0.00000
39 8D-1 0.01872 0.00000 0.00000 0.01063 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 -0.00723 0.00000 0.00000 -0.00067
43 9D+1 0.00000 0.00000 0.00403 0.00000 0.00000
44 9D-1 0.00710 0.00000 0.00000 0.00403 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
11 12 13 14 15
11 7PX 0.00016
12 7PY 0.00000 0.00016
13 7PZ 0.00000 0.00000 0.00055
14 8D 0 0.00000 0.00000 0.00044 0.00154
15 8D+1 -0.00056 0.00000 0.00000 0.00000 0.00192
16 8D-1 0.00000 -0.00056 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00052 -0.00012 0.00000
20 9D+1 -0.00021 0.00000 0.00000 0.00000 0.00073
21 9D-1 0.00000 -0.00021 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 N 1S 0.00000 0.00000 -0.00563 -0.00543 0.00000
25 2S 0.00000 0.00000 0.00959 0.01039 0.00000
26 3S 0.00000 0.00000 0.01526 0.00583 0.00000
27 4S 0.00000 0.00000 0.00350 0.00049 0.00000
28 5PX 0.00546 0.00000 0.00000 0.00000 -0.01872
29 5PY 0.00000 0.00546 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.00364 0.01481 0.00000
31 6PX 0.00310 0.00000 0.00000 0.00000 -0.01063
32 6PY 0.00000 0.00310 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00016 0.00612 0.00000
34 7PX 0.00016 0.00000 0.00000 0.00000 -0.00056
35 7PY 0.00000 0.00016 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00044 0.00007 0.00000
37 8D 0 0.00000 0.00000 -0.00007 0.00128 0.00000
38 8D+1 0.00056 0.00000 0.00000 0.00000 -0.00192
39 8D-1 0.00000 0.00056 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 0.00055 0.00043 0.00000
43 9D+1 0.00021 0.00000 0.00000 0.00000 -0.00073
44 9D-1 0.00000 0.00021 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 0.00192
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00061
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028
21 9D-1 0.00073 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 N 1S 0.00000 0.00000 0.00000 0.00418 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00716 0.00000
26 3S 0.00000 0.00000 0.00000 -0.01506 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00396 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00710
29 5PY -0.01872 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00723 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00403
32 6PY -0.01063 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00067 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00021
35 7PY -0.00056 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 -0.00055 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00043 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00073
39 8D-1 -0.00192 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 -0.00056 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00028
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 0.00028
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 N 1S 0.00000 0.00000 0.00000 1.04324
25 2S 0.00000 0.00000 0.00000 -0.08590 0.22300
26 3S 0.00000 0.00000 0.00000 -0.15493 0.29085
27 4S 0.00000 0.00000 0.00000 -0.03114 0.05371
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY -0.00710 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.02271 -0.04658
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY -0.00403 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 -0.00763 -0.00858
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 -0.00365 0.00450
37 8D 0 0.00000 0.00000 0.00000 -0.00044 0.00318
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 -0.00073 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 -0.00732 0.00808
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 -0.00028 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 0.48916
27 4S 0.10797 0.02698
28 5PX 0.00000 0.00000 0.18278
29 5PY 0.00000 0.00000 0.00000 0.18278
30 5PZ -0.21418 -0.05633 0.00000 0.00000 0.29837
31 6PX 0.00000 0.00000 0.10385 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.10385 0.00000
33 6PZ -0.04704 -0.00925 0.00000 0.00000 0.09982
34 7PX 0.00000 0.00000 0.00546 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00546 0.00000
36 7PZ 0.01170 0.00347 0.00000 0.00000 -0.00587
37 8D 0 -0.00799 -0.00308 0.00000 0.00000 0.01968
38 8D+1 0.00000 0.00000 0.01872 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.01872 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 0.01422 0.00362 0.00000 0.00000 -0.00308
43 9D+1 0.00000 0.00000 0.00710 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00710 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 0.05901
32 6PY 0.00000 0.05901
33 6PZ 0.00000 0.00000 0.04309
34 7PX 0.00310 0.00000 0.00000 0.00016
35 7PY 0.00000 0.00310 0.00000 0.00000 0.00016
36 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00601 0.00000 0.00000
38 8D+1 0.01063 0.00000 0.00000 0.00056 0.00000
39 8D-1 0.00000 0.01063 0.00000 0.00000 0.00056
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 0.00091 0.00000 0.00000
43 9D+1 0.00403 0.00000 0.00000 0.00021 0.00000
44 9D-1 0.00000 0.00403 0.00000 0.00000 0.00021
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 0.00055
37 8D 0 -0.00044 0.00154
38 8D+1 0.00000 0.00000 0.00192
39 8D-1 0.00000 0.00000 0.00000 0.00192
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 0.00052 -0.00012 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00073 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00073 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 0.00061
43 9D+1 0.00000 0.00000 0.00028
44 9D-1 0.00000 0.00000 0.00000 0.00028
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
46
46 9D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08649
2 2S -0.03718 0.44600
3 3S -0.05631 0.46258 0.97832
4 4S -0.00444 0.04307 0.16046 0.05396
5 5PX 0.00000 0.00000 0.00000 0.00000 0.36556
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10846
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00156
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 N 1S 0.00000 -0.00063 0.00856 0.00304 0.00000
25 2S -0.00063 0.00792 -0.07443 -0.02923 0.00000
26 3S 0.00856 -0.07443 -0.30866 -0.10040 0.00000
27 4S 0.00304 -0.02923 -0.10040 -0.03926 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.04466
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.00410 0.05370 0.02292 0.00141 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.05099
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00355 -0.01156 -0.06298 -0.00546 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00125
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00058 -0.00530 -0.01416 -0.00316 0.00000
37 8D 0 -0.00128 0.00712 0.00154 0.00001 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01061
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 0.00126 -0.00706 -0.01032 -0.00048 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00553
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
6 7 8 9 10
6 5PY 0.36556
7 5PZ 0.00000 0.59674
8 6PX 0.00000 0.00000 0.11802
9 6PY 0.10846 0.00000 0.00000 0.11802
10 6PZ 0.00000 0.10424 0.00000 0.00000 0.08619
11 7PX 0.00000 0.00000 0.00363 0.00000 0.00000
12 7PY 0.00156 0.00000 0.00000 0.00363 0.00000
13 7PZ 0.00000 -0.00168 0.00000 0.00000 0.00004
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 N 1S 0.00000 -0.00410 0.00000 0.00000 0.00355
25 2S 0.00000 0.05370 0.00000 0.00000 -0.01156
26 3S 0.00000 0.02292 0.00000 0.00000 -0.06298
27 4S 0.00000 0.00141 0.00000 0.00000 -0.00546
28 5PX 0.00000 0.00000 0.05099 0.00000 0.00000
29 5PY 0.04466 0.00000 0.00000 0.05099 0.00000
30 5PZ 0.00000 0.13997 0.00000 0.00000 0.02522
31 6PX 0.00000 0.00000 0.07368 0.00000 0.00000
32 6PY 0.05099 0.00000 0.00000 0.07368 0.00000
33 6PZ 0.00000 0.02522 0.00000 0.00000 -0.00309
34 7PX 0.00000 0.00000 0.00299 0.00000 0.00000
35 7PY 0.00125 0.00000 0.00000 0.00299 0.00000
36 7PZ 0.00000 -0.00045 0.00000 0.00000 0.00010
37 8D 0 0.00000 0.00852 0.00000 0.00000 -0.00082
38 8D+1 0.00000 0.00000 0.00482 0.00000 0.00000
39 8D-1 0.01061 0.00000 0.00000 0.00482 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 -0.00138 0.00000 0.00000 -0.00048
43 9D+1 0.00000 0.00000 0.00482 0.00000 0.00000
44 9D-1 0.00553 0.00000 0.00000 0.00482 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
11 12 13 14 15
11 7PX 0.00033
12 7PY 0.00000 0.00033
13 7PZ 0.00000 0.00000 0.00110
14 8D 0 0.00000 0.00000 0.00000 0.00309
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00383
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -0.00012 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00075
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 N 1S 0.00000 0.00000 0.00058 -0.00128 0.00000
25 2S 0.00000 0.00000 -0.00530 0.00712 0.00000
26 3S 0.00000 0.00000 -0.01416 0.00154 0.00000
27 4S 0.00000 0.00000 -0.00316 0.00001 0.00000
28 5PX 0.00125 0.00000 0.00000 0.00000 0.01061
29 5PY 0.00000 0.00125 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.00045 0.00852 0.00000
31 6PX 0.00299 0.00000 0.00000 0.00000 0.00482
32 6PY 0.00000 0.00299 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00010 -0.00082 0.00000
34 7PX 0.00029 0.00000 0.00000 0.00000 0.00004
35 7PY 0.00000 0.00029 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00059 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00019 0.00000
38 8D+1 0.00004 0.00000 0.00000 0.00000 0.00166
39 8D-1 0.00000 0.00004 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 0.00019 -0.00005 0.00000
43 9D+1 0.00008 0.00000 0.00000 0.00000 0.00019
44 9D-1 0.00000 0.00008 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 0.00383
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00121
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055
21 9D-1 0.00075 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 N 1S 0.00000 0.00000 0.00000 0.00126 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00706 0.00000
26 3S 0.00000 0.00000 0.00000 -0.01032 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00048 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00553
29 5PY 0.01061 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 -0.00138 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00482
32 6PY 0.00482 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 -0.00048 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00008
35 7PY 0.00004 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00019 0.00000
37 8D 0 0.00000 0.00000 0.00000 -0.00005 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00019
39 8D-1 0.00166 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 0.00019 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 0.00055
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 N 1S 0.00000 0.00000 0.00000 2.08649
25 2S 0.00000 0.00000 0.00000 -0.03718 0.44600
26 3S 0.00000 0.00000 0.00000 -0.05631 0.46258
27 4S 0.00000 0.00000 0.00000 -0.00444 0.04307
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00553 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 0.00482 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 0.00008 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 0.00019 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
26 27 28 29 30
26 3S 0.97832
27 4S 0.16046 0.05396
28 5PX 0.00000 0.00000 0.36556
29 5PY 0.00000 0.00000 0.00000 0.36556
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.59674
31 6PX 0.00000 0.00000 0.10846 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.10846 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.10424
34 7PX 0.00000 0.00000 0.00156 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00156 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00168
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 0.11802
32 6PY 0.00000 0.11802
33 6PZ 0.00000 0.00000 0.08619
34 7PX 0.00363 0.00000 0.00000 0.00033
35 7PY 0.00000 0.00363 0.00000 0.00000 0.00033
36 7PZ 0.00000 0.00000 0.00004 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 0.00110
37 8D 0 0.00000 0.00309
38 8D+1 0.00000 0.00000 0.00383
39 8D-1 0.00000 0.00000 0.00000 0.00383
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 -0.00012 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00075 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00075 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 0.00121
43 9D+1 0.00000 0.00000 0.00055
44 9D-1 0.00000 0.00000 0.00000 0.00055
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
46
46 9D-2 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.99954 0.99977 0.99977 0.00000
2 2S 0.85500 0.42750 0.42750 0.00000
3 3S 1.00712 0.50356 0.50356 0.00000
4 4S 0.07953 0.03977 0.03977 0.00000
5 5PX 0.58862 0.29431 0.29431 0.00000
6 5PY 0.58862 0.29431 0.29431 0.00000
7 5PZ 0.94510 0.47255 0.47255 0.00000
8 6PX 0.36741 0.18370 0.18370 0.00000
9 6PY 0.36741 0.18370 0.18370 0.00000
10 6PZ 0.13494 0.06747 0.06747 0.00000
11 7PX 0.01016 0.00508 0.00508 0.00000
12 7PY 0.01016 0.00508 0.00508 0.00000
13 7PZ -0.02218 -0.01109 -0.01109 0.00000
14 8D 0 0.01819 0.00909 0.00909 0.00000
15 8D+1 0.02190 0.01095 0.01095 0.00000
16 8D-1 0.02190 0.01095 0.01095 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.01724 -0.00862 -0.00862 0.00000
20 9D+1 0.01192 0.00596 0.00596 0.00000
21 9D-1 0.01192 0.00596 0.00596 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 N 1S 1.99954 0.99977 0.99977 0.00000
25 2S 0.85500 0.42750 0.42750 0.00000
26 3S 1.00712 0.50356 0.50356 0.00000
27 4S 0.07953 0.03977 0.03977 0.00000
28 5PX 0.58862 0.29431 0.29431 0.00000
29 5PY 0.58862 0.29431 0.29431 0.00000
30 5PZ 0.94510 0.47255 0.47255 0.00000
31 6PX 0.36741 0.18370 0.18370 0.00000
32 6PY 0.36741 0.18370 0.18370 0.00000
33 6PZ 0.13494 0.06747 0.06747 0.00000
34 7PX 0.01016 0.00508 0.00508 0.00000
35 7PY 0.01016 0.00508 0.00508 0.00000
36 7PZ -0.02218 -0.01109 -0.01109 0.00000
37 8D 0 0.01819 0.00909 0.00909 0.00000
38 8D+1 0.02190 0.01095 0.01095 0.00000
39 8D-1 0.02190 0.01095 0.01095 0.00000
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 -0.01724 -0.00862 -0.00862 0.00000
43 9D+1 0.01192 0.00596 0.00596 0.00000
44 9D-1 0.01192 0.00596 0.00596 0.00000
45 9D+2 0.00000 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 7.028536 -0.028536
2 N -0.028536 7.028536
Atomic-Atomic Spin Densities.
1 2
1 N 0.000000 0.000000
2 N 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 N 0.000000 0.000000
2 N 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 0.000000
2 N 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 39.3031
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.4559 YY= -10.4559 ZZ= -11.6553
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.3998 YY= 0.3998 ZZ= -0.7996
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.2168 YYYY= -9.2168 ZZZZ= -31.4714 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.0723 XXZZ= -6.3283 YYZZ= -6.3283
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.359835887100D+01 E-N=-3.027317426640D+02 KE= 1.086509561964D+02
Symmetry AG KE= 5.330994692241D+01
Symmetry B1G KE= 1.030682144884D-34
Symmetry B2G KE= 4.628200415967D-31
Symmetry B3G KE= 1.694742281336D-31
Symmetry AU KE= 6.786337936219D-34
Symmetry B1U KE= 4.887243298981D+01
Symmetry B2U KE= 3.234288142072D+00
Symmetry B3U KE= 3.234288142072D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -15.698804 22.116212
2 (SGU)--O -15.695401 22.146299
3 (SGG)--O -1.478528 2.544851
4 (SGU)--O -0.781530 2.289918
5 (SGG)--O -0.634267 1.993911
6 (PIU)--O -0.614969 1.617144
7 (PIU)--O -0.614969 1.617144
8 (SGU)--V 0.103826 0.158916
9 (PIG)--V 0.124185 0.928647
10 (PIG)--V 0.124185 0.928647
11 (SGG)--V 0.140180 0.327801
12 (PIU)--V 0.150416 0.256603
13 (PIU)--V 0.150416 0.256603
14 (SGG)--V 0.196164 0.291325
15 (PIG)--V 0.252785 1.204374
16 (PIG)--V 0.252785 1.204374
17 (SGU)--V 0.325261 0.494397
18 (DLTG)--V 0.586049 0.759072
19 (DLTG)--V 0.586049 0.759072
20 (SGG)--V 0.690627 1.057186
21 (SGU)--V 0.713303 1.583068
22 (PIU)--V 0.800657 1.026667
23 (PIU)--V 0.800657 1.026667
24 (DLTU)--V 0.866139 0.962030
25 (DLTU)--V 0.866139 0.962030
26 (SGU)--V 0.947230 1.842937
27 (PIG)--V 0.981595 1.846637
28 (PIG)--V 0.981595 1.846637
29 (PIU)--V 1.084295 2.731102
30 (PIU)--V 1.084295 2.731102
31 (SGG)--V 1.135630 2.821449
32 (SGU)--V 1.331247 4.234882
33 (PIG)--V 1.383960 2.582153
34 (PIG)--V 1.383960 2.582153
35 (SGG)--V 1.901215 2.917555
36 (PIU)--V 2.223725 3.337870
37 (PIU)--V 2.223725 3.337870
38 (DLTG)--V 2.244529 3.116164
39 (DLTG)--V 2.244529 3.116164
40 (DLTU)--V 2.651891 3.541255
41 (DLTU)--V 2.651891 3.541255
42 (SGG)--V 2.956353 4.259506
43 (SGU)--V 2.996896 4.362422
44 (PIG)--V 3.132716 4.248133
45 (PIG)--V 3.132716 4.248133
46 (SGU)--V 3.335945 6.133931
Total kinetic energy from orbitals= 1.086509561964D+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 N(14) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:11:19 2019, MaxMem= 13421772800 cpu: 4.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\N2\LOOS\04-Apr-2019\0
\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\
Version=ES64L-G09RevD.01\State=1-SGG\HF=-108.9605031\MP2=-109.2780313\
MP3=-109.2732551\PUHF=-108.9605031\PMP2-0=-109.2780313\MP4SDQ=-109.281
8205\CCSD=-109.2805626\CCSD(T)=-109.2940123\RMSD=2.888e-09\PG=D*H [C*(
N1.N1)]\\@
"MATHEMATICS IS THE ART OF GIVING THE SAME NAME
TO DIFFERENT THINGS."
- H. POINCARE
Job cpu time: 0 days 0 hours 48 minutes 7.2 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:11:20 2019.
Reference in New Issue Copy Permalink