loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
78025c4826
srDFT_G2/G09/Small_core/Molecules/vtz/NH.out
Emmanuel Giner afbbf3f1bc added Small core data CC
2019-03-28 00:25:00 +01:00

1910 lines
116 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=NH.inp
Output=NH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-812.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 813.
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
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 20:05:37 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
N
H 1 RNH
Variables:
RNH 1.04473
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 1
AtmWgt= 14.0030740 1.0078250
NucSpn= 2 1
AtZEff= 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000
NMagM= 0.4037610 2.7928460
AtZNuc= 7.0000000 1.0000000
Leave Link 101 at Wed Mar 27 20:05:37 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.044733
---------------------------------------------------------------------
Stoichiometry HN(3)
Framework group C*V[C*(HN)]
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 0.130592
2 1 0 0.000000 0.000000 -0.914141
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012
Leave Link 202 at Wed Mar 27 20:05:37 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 34 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255
0.1142000000D+05 0.5345638595D-03
0.1712000000D+04 0.4134356596D-02
0.3893000000D+03 0.2123353578D-01
0.1100000000D+03 0.8250062241D-01
0.3557000000D+02 0.2381388709D+00
0.1254000000D+02 0.4425515469D+00
0.4644000000D+01 0.3537574220D+00
Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255
0.3893000000D+03 -0.4898673501D-04
0.1100000000D+03 -0.1195273230D-02
0.3557000000D+02 -0.1034907144D-01
0.1254000000D+02 -0.6486801896D-01
0.4644000000D+01 -0.1715524774D+00
0.5118000000D+00 0.1072895678D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255
0.1293000000D+01 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255
0.1787000000D+00 0.1000000000D+01
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.246782359255
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.246782359255
0.5550000000D+00 0.1000000000D+01
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.246782359255
0.1725000000D+00 0.1000000000D+01
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.246782359255
0.1654000000D+01 0.1000000000D+01
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.246782359255
0.4690000000D+00 0.1000000000D+01
Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.246782359255
0.1093000000D+01 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.727476514787
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.727476514787
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.727476514787
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.727476514787
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.727476514787
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.727476514787
0.1057000000D+01 0.1000000000D+01
There are 24 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
There are 20 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 10 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
44 basis functions, 69 primitive gaussians, 50 cartesian basis functions
5 alpha electrons 3 beta electrons
nuclear repulsion energy 3.5456343097 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 Wed Mar 27 20:05:37 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 44 RedAO= T EigKep= 7.94D-03 NBF= 20 4 10 10
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
Leave Link 302 at Wed Mar 27 20:05:37 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 20:05:38 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -54.8582157502794
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI)
(SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG)
(SG) (PI) (PI) (SG)
The electronic state of the initial guess is 3-SG.
Leave Link 401 at Wed Mar 27 20:05:38 2019, MaxMem= 33554432 cpu: 0.1
(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=2475875.
IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649
LenX= 33266649 LenY= 33263708
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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -54.9578982954832
DIIS: error= 3.53D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -54.9578982954832 IErMin= 1 ErrMin= 3.53D-02
ErrMax= 3.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-02 BMatP= 6.86D-02
IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.279 Goal= None Shift= 0.000
GapD= 0.279 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.15D-03 MaxDP=4.59D-02 OVMax= 3.48D-02
Cycle 2 Pass 1 IDiag 1:
E= -54.9648537692477 Delta-E= -0.006955473764 Rises=F Damp=T
DIIS: error= 1.90D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -54.9648537692477 IErMin= 2 ErrMin= 1.90D-02
ErrMax= 1.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 6.86D-02
IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01
Coeff-Com: -0.103D+01 0.203D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.838D+00 0.184D+01
Gap= 0.265 Goal= None Shift= 0.000
RMSDP=1.02D-03 MaxDP=1.49D-02 DE=-6.96D-03 OVMax= 8.65D-03
Cycle 3 Pass 1 IDiag 1:
E= -54.9728770672177 Delta-E= -0.008023297970 Rises=F Damp=F
DIIS: error= 3.41D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -54.9728770672177 IErMin= 3 ErrMin= 3.41D-03
ErrMax= 3.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-04 BMatP= 1.83D-02
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02
Coeff-Com: -0.387D+00 0.715D+00 0.671D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.373D+00 0.691D+00 0.682D+00
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=3.62D-04 MaxDP=9.07D-03 DE=-8.02D-03 OVMax= 1.00D-02
Cycle 4 Pass 1 IDiag 1:
E= -54.9732115388106 Delta-E= -0.000334471593 Rises=F Damp=F
DIIS: error= 1.14D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -54.9732115388106 IErMin= 4 ErrMin= 1.14D-03
ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 3.69D-04
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02
Coeff-Com: -0.123D+00 0.228D+00-0.138D+00 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.122D+00 0.225D+00-0.137D+00 0.103D+01
Gap= 0.267 Goal= None Shift= 0.000
RMSDP=1.17D-04 MaxDP=2.28D-03 DE=-3.34D-04 OVMax= 3.16D-03
Cycle 5 Pass 1 IDiag 1:
E= -54.9732637460037 Delta-E= -0.000052207193 Rises=F Damp=F
DIIS: error= 5.82D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -54.9732637460037 IErMin= 5 ErrMin= 5.82D-04
ErrMax= 5.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 4.99D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.82D-03
Coeff-Com: 0.671D-01-0.122D+00-0.265D+00 0.461D-01 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.667D-01-0.122D+00-0.264D+00 0.458D-01 0.127D+01
Gap= 0.268 Goal= None Shift= 0.000
RMSDP=1.28D-04 MaxDP=2.92D-03 DE=-5.22D-05 OVMax= 3.51D-03
Cycle 6 Pass 1 IDiag 1:
E= -54.9732784097963 Delta-E= -0.000014663793 Rises=F Damp=F
DIIS: error= 2.37D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -54.9732784097963 IErMin= 6 ErrMin= 2.37D-04
ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.03D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03
Coeff-Com: 0.922D-02-0.183D-01 0.928D-01-0.119D-01-0.212D+00 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.920D-02-0.182D-01 0.926D-01-0.118D-01-0.211D+00 0.114D+01
Gap= 0.268 Goal= None Shift= 0.000
RMSDP=2.27D-05 MaxDP=6.37D-04 DE=-1.47D-05 OVMax= 5.70D-04
Cycle 7 Pass 1 IDiag 1:
E= -54.9732793626288 Delta-E= -0.000000952832 Rises=F Damp=F
DIIS: error= 3.32D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -54.9732793626288 IErMin= 7 ErrMin= 3.32D-05
ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 1.36D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.300D-02-0.564D-02-0.354D-02 0.103D-02 0.261D-01-0.998D-01
Coeff-Com: 0.108D+01
Coeff: 0.300D-02-0.564D-02-0.354D-02 0.103D-02 0.261D-01-0.998D-01
Coeff: 0.108D+01
Gap= 0.268 Goal= None Shift= 0.000
RMSDP=2.91D-06 MaxDP=7.20D-05 DE=-9.53D-07 OVMax= 7.20D-05
Cycle 8 Pass 1 IDiag 1:
E= -54.9732793852230 Delta-E= -0.000000022594 Rises=F Damp=F
DIIS: error= 1.00D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -54.9732793852230 IErMin= 8 ErrMin= 1.00D-05
ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 3.06D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.239D-03 0.487D-03-0.428D-02 0.788D-03 0.145D-01-0.649D-01
Coeff-Com: -0.206D+00 0.126D+01
Coeff: -0.239D-03 0.487D-03-0.428D-02 0.788D-03 0.145D-01-0.649D-01
Coeff: -0.206D+00 0.126D+01
Gap= 0.268 Goal= None Shift= 0.000
RMSDP=1.52D-06 MaxDP=3.95D-05 DE=-2.26D-08 OVMax= 4.00D-05
Cycle 9 Pass 1 IDiag 1:
E= -54.9732793878417 Delta-E= -0.000000002619 Rises=F Damp=F
DIIS: error= 9.02D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -54.9732793878417 IErMin= 9 ErrMin= 9.02D-07
ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 2.87D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.271D-04 0.462D-04 0.724D-03-0.875D-04-0.327D-02 0.154D-01
Coeff-Com: -0.522D-03-0.156D+00 0.114D+01
Coeff: -0.271D-04 0.462D-04 0.724D-03-0.875D-04-0.327D-02 0.154D-01
Coeff: -0.522D-03-0.156D+00 0.114D+01
Gap= 0.268 Goal= None Shift= 0.000
RMSDP=1.19D-07 MaxDP=2.92D-06 DE=-2.62D-09 OVMax= 2.86D-06
Cycle 10 Pass 1 IDiag 1:
E= -54.9732793878629 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 9.93D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -54.9732793878629 IErMin=10 ErrMin= 9.93D-08
ErrMax= 9.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 2.24D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.833D-06 0.234D-05-0.118D-03 0.455D-05 0.486D-03-0.246D-02
Coeff-Com: 0.912D-03 0.250D-01-0.218D+00 0.119D+01
Coeff: -0.833D-06 0.234D-05-0.118D-03 0.455D-05 0.486D-03-0.246D-02
Coeff: 0.912D-03 0.250D-01-0.218D+00 0.119D+01
Gap= 0.268 Goal= None Shift= 0.000
RMSDP=1.36D-08 MaxDP=3.38D-07 DE=-2.12D-11 OVMax= 3.39D-07
Cycle 11 Pass 1 IDiag 1:
E= -54.9732793878632 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.83D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -54.9732793878632 IErMin=11 ErrMin= 2.83D-09
ErrMax= 2.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-16 BMatP= 2.61D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.334D-06-0.687D-06 0.879D-05 0.778D-06-0.347D-04 0.185D-03
Coeff-Com: 0.214D-04-0.236D-02 0.189D-01-0.200D+00 0.118D+01
Coeff: 0.334D-06-0.687D-06 0.879D-05 0.778D-06-0.347D-04 0.185D-03
Coeff: 0.214D-04-0.236D-02 0.189D-01-0.200D+00 0.118D+01
Gap= 0.268 Goal= None Shift= 0.000
RMSDP=7.20D-10 MaxDP=1.28D-08 DE=-3.06D-13 OVMax= 1.35D-08
SCF Done: E(ROHF) = -54.9732793879 A.U. after 11 cycles
NFock= 11 Conv=0.72D-09 -V/T= 2.0007
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 5.493343377737D+01 PE=-1.365184172947D+02 EE= 2.306606981978D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Mar 27 20:05:38 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
Range of M.O.s used for correlation: 1 44
NBasis= 44 NAE= 5 NBE= 3 NFC= 0 NFV= 0
NROrb= 44 NOA= 5 NOB= 3 NVA= 39 NVB= 41
Singles contribution to E2= -0.4728830939D-02
Leave Link 801 at Wed Mar 27 20:05:39 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 33298811
LASXX= 50118 LTotXX= 50118 LenRXX= 50118
LTotAB= 55470 MaxLAS= 280500 LenRXY= 280500
NonZer= 303600 LenScr= 786432 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1117050
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 3 LenV= 33298811
LASXX= 31848 LTotXX= 31848 LenRXX= 168300
LTotAB= 27549 MaxLAS= 168300 LenRXY= 27549
NonZer= 182160 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 916745
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.7767571848D-02 E2= -0.3062513608D-01
alpha-beta T2 = 0.2901453062D-01 E2= -0.1173243101D+00
beta-beta T2 = 0.1037587516D-02 E2= -0.4170437246D-02
ANorm= 0.1019934391D+01
E2 = -0.1568487144D+00 EUMP2 = -0.55130128102245D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.54973279388D+02 E(PMP2)= -0.55130128102D+02
Leave Link 804 at Wed Mar 27 20:05:39 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395.
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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
MP4(R+Q)= 0.19553931D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.7962984D-02 conv= 1.00D-05.
RLE energy= -0.1540451221
E3= -0.16732769D-01 EROMP3= -0.55146860871D+02
E4(SDQ)= -0.13430763D-02 ROMP4(SDQ)= -0.55148203947D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.15399089 E(Corr)= -55.127270281
NORM(A)= 0.10189815D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.1354451D-01 conv= 1.00D-05.
RLE energy= -0.1567167144
DE(Corr)= -0.17038009 E(CORR)= -55.143659475 Delta=-1.64D-02
NORM(A)= 0.10198229D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 9.9982487D-02 conv= 1.00D-05.
RLE energy= -0.1661095100
DE(Corr)= -0.17093103 E(CORR)= -55.144210416 Delta=-5.51D-04
NORM(A)= 0.10232842D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 5.0437375D-02 conv= 1.00D-05.
RLE energy= -0.1781533279
DE(Corr)= -0.17300441 E(CORR)= -55.146283797 Delta=-2.07D-03
NORM(A)= 0.10288014D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.6824351D-02 conv= 1.00D-05.
RLE energy= -0.1753673205
DE(Corr)= -0.17577559 E(CORR)= -55.149054976 Delta=-2.77D-03
NORM(A)= 0.10275086D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.8870712D-03 conv= 1.00D-05.
RLE energy= -0.1751311026
DE(Corr)= -0.17517274 E(CORR)= -55.148452132 Delta= 6.03D-04
NORM(A)= 0.10274112D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 4.6047555D-04 conv= 1.00D-05.
RLE energy= -0.1751286566
DE(Corr)= -0.17512658 E(CORR)= -55.148405966 Delta= 4.62D-05
NORM(A)= 0.10274107D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.8340314D-04 conv= 1.00D-05.
RLE energy= -0.1751250155
DE(Corr)= -0.17512579 E(CORR)= -55.148405181 Delta= 7.85D-07
NORM(A)= 0.10274084D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 8.4702749D-05 conv= 1.00D-05.
RLE energy= -0.1751250132
DE(Corr)= -0.17512505 E(CORR)= -55.148404433 Delta= 7.48D-07
NORM(A)= 0.10274083D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 3.0632144D-05 conv= 1.00D-05.
RLE energy= -0.1751248497
DE(Corr)= -0.17512504 E(CORR)= -55.148404426 Delta= 7.75D-09
NORM(A)= 0.10274084D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.0302457D-05 conv= 1.00D-05.
RLE energy= -0.1751252588
DE(Corr)= -0.17512514 E(CORR)= -55.148404527 Delta=-1.01D-07
NORM(A)= 0.10274089D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 2.0554106D-06 conv= 1.00D-05.
RLE energy= -0.1751253447
DE(Corr)= -0.17512531 E(CORR)= -55.148404702 Delta=-1.75D-07
NORM(A)= 0.10274090D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 7.0459387D-07 conv= 1.00D-05.
RLE energy= -0.1751253744
DE(Corr)= -0.17512536 E(CORR)= -55.148404749 Delta=-4.73D-08
NORM(A)= 0.10274090D+01
CI/CC converged in 13 iterations to DelEn=-4.73D-08 Conv= 1.00D-07 ErrA1= 7.05D-07 Conv= 1.00D-05
Largest amplitude= 4.40D-02
Time for triples= 6.82 seconds.
T4(CCSD)= -0.40440573D-02
T5(CCSD)= 0.38151194D-05
CCSD(T)= -0.55152444992D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 20:06:42 2019, MaxMem= 33554432 cpu: 8.7
(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) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI)
(SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG)
(PI) (PI) (SG) (SG)
The electronic state is 3-SG.
Alpha occ. eigenvalues -- -15.63528 -1.15420 -0.58489 -0.53506 -0.53506
Alpha virt. eigenvalues -- 0.14704 0.50369 0.59617 0.59617 0.62686
Alpha virt. eigenvalues -- 0.76274 0.83311 0.83311 1.19859 1.19859
Alpha virt. eigenvalues -- 1.41064 1.55164 1.55164 1.83341 2.53895
Alpha virt. eigenvalues -- 3.16953 3.16953 3.36281 3.36281 3.61280
Alpha virt. eigenvalues -- 3.61280 3.64134 3.95964 4.11054 4.11054
Alpha virt. eigenvalues -- 4.19708 4.19708 4.36847 4.56860 4.56860
Alpha virt. eigenvalues -- 4.79843 4.79843 4.98991 4.98991 5.69190
Alpha virt. eigenvalues -- 5.84803 5.84803 5.90708 9.38204
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.63528 -1.15420 -0.58489 -0.53506 -0.53506
1 1 N 1S 0.97820 -0.19406 -0.08316 0.00000 0.00000
2 2S -0.00925 0.48659 0.22716 0.00000 0.00000
3 3S 0.04166 0.12873 0.06527 0.00000 0.00000
4 4S 0.00126 0.27889 0.32674 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.35796
6 5PY 0.00000 0.00000 0.00000 0.35796 0.00000
7 5PZ -0.00209 -0.06411 0.26955 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.48202
9 6PY 0.00000 0.00000 0.00000 0.48202 0.00000
10 6PZ 0.00203 -0.08588 0.32888 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.35210
12 7PY 0.00000 0.00000 0.00000 0.35210 0.00000
13 7PZ 0.00021 -0.02101 0.21860 0.00000 0.00000
14 8D 0 0.00023 0.00819 -0.01254 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00586
16 8D-1 0.00000 0.00000 0.00000 -0.00586 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 -0.00073 0.01378 -0.02144 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02202
21 9D-1 0.00000 0.00000 0.00000 -0.02202 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 10F 0 0.00011 -0.00257 0.00068 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00280
26 10F-1 0.00000 0.00000 0.00000 -0.00280 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00047 0.12170 -0.14378 0.00000 0.00000
32 2S 0.00228 0.14573 -0.27256 0.00000 0.00000
33 3S -0.00043 0.01976 -0.08932 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00787
35 4PY 0.00000 0.00000 0.00000 0.00787 0.00000
36 4PZ 0.00023 0.01492 -0.01268 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.02132
38 5PY 0.00000 0.00000 0.00000 0.02132 0.00000
39 5PZ 0.00116 0.01745 -0.02555 0.00000 0.00000
40 6D 0 -0.00012 0.00398 -0.00616 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00332
42 6D-1 0.00000 0.00000 0.00000 0.00332 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.14704 0.50369 0.59617 0.59617 0.62686
1 1 N 1S 0.05735 0.02654 0.00000 0.00000 -0.02118
2 2S -0.11719 -0.12091 0.00000 0.00000 -0.20381
3 3S -0.03416 0.00493 0.00000 0.00000 0.00640
4 4S -1.45905 -1.26411 0.00000 0.00000 -1.86051
5 5PX 0.00000 0.00000 0.00000 -0.22506 0.00000
6 5PY 0.00000 0.00000 -0.22506 0.00000 0.00000
7 5PZ 0.10573 0.05568 0.00000 0.00000 -0.28993
8 6PX 0.00000 0.00000 0.00000 -0.80597 0.00000
9 6PY 0.00000 0.00000 -0.80597 0.00000 0.00000
10 6PZ 0.25158 0.26004 0.00000 0.00000 -0.29739
11 7PX 0.00000 0.00000 0.00000 1.27448 0.00000
12 7PY 0.00000 0.00000 1.27448 0.00000 0.00000
13 7PZ 0.79477 1.53791 0.00000 0.00000 1.98177
14 8D 0 0.00318 0.02950 0.00000 0.00000 0.02000
15 8D+1 0.00000 0.00000 0.00000 0.01134 0.00000
16 8D-1 0.00000 0.00000 0.01134 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 -0.10898 -0.17870 0.00000 0.00000 -0.38974
20 9D+1 0.00000 0.00000 0.00000 -0.04094 0.00000
21 9D-1 0.00000 0.00000 -0.04094 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 10F 0 0.00898 0.03428 0.00000 0.00000 0.03262
25 10F+1 0.00000 0.00000 0.00000 0.00930 0.00000
26 10F-1 0.00000 0.00000 0.00930 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.02307 0.10004 0.00000 0.00000 -0.07018
32 2S 0.32233 2.37669 0.00000 0.00000 1.11879
33 3S 1.96363 -0.31047 0.00000 0.00000 1.36306
34 4PX 0.00000 0.00000 0.00000 0.00374 0.00000
35 4PY 0.00000 0.00000 0.00374 0.00000 0.00000
36 4PZ -0.01806 0.05333 0.00000 0.00000 0.00336
37 5PX 0.00000 0.00000 0.00000 -0.09854 0.00000
38 5PY 0.00000 0.00000 -0.09854 0.00000 0.00000
39 5PZ 0.27243 0.20245 0.00000 0.00000 1.01763
40 6D 0 0.02255 0.04319 0.00000 0.00000 0.05720
41 6D+1 0.00000 0.00000 0.00000 -0.01583 0.00000
42 6D-1 0.00000 0.00000 -0.01583 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.76274 0.83311 0.83311 1.19859 1.19859
1 1 N 1S 0.07469 0.00000 0.00000 0.00000 0.00000
2 2S -0.92820 0.00000 0.00000 0.00000 0.00000
3 3S -0.25629 0.00000 0.00000 0.00000 0.00000
4 4S 4.46163 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.04127 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.04127 0.00000 0.00000
7 5PZ 0.04703 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.13683 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.13683 0.00000 0.00000
10 6PZ -0.99195 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.46340 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.46340 0.00000 0.00000
13 7PZ -1.41256 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.01362 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.01840 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.01840 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.02193 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.02193
19 9D 0 0.53273 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 -0.11697 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.11697 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 1.00657 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.00657
24 10F 0 -0.08225 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 -0.01985 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.01985 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.01033 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.01033
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.07879 0.00000 0.00000 0.00000 0.00000
32 2S -2.35635 0.00000 0.00000 0.00000 0.00000
33 3S -1.64606 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 -0.09153 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 -0.09153 0.00000 0.00000
36 4PZ -0.07551 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 1.13903 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 1.13903 0.00000 0.00000
39 5PZ -1.46444 0.00000 0.00000 0.00000 0.00000
40 6D 0 -0.18333 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.01846 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.01846 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.02044 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.02044
16 17 18 19 20
V V V V V
Eigenvalues -- 1.41064 1.55164 1.55164 1.83341 2.53895
1 1 N 1S 0.00176 0.00000 0.00000 -0.00459 -0.03443
2 2S -0.66489 0.00000 0.00000 -0.94256 -0.58174
3 3S -0.20766 0.00000 0.00000 -0.22035 -0.14174
4 4S -0.23445 0.00000 0.00000 -4.18357 -0.90836
5 5PX 0.00000 0.00000 -0.00811 0.00000 0.00000
6 5PY 0.00000 -0.00811 0.00000 0.00000 0.00000
7 5PZ 0.14958 0.00000 0.00000 0.21997 -0.25357
8 6PX 0.00000 0.00000 -0.11700 0.00000 0.00000
9 6PY 0.00000 -0.11700 0.00000 0.00000 0.00000
10 6PZ 0.60010 0.00000 0.00000 1.69779 0.91709
11 7PX 0.00000 0.00000 -0.47971 0.00000 0.00000
12 7PY 0.00000 -0.47971 0.00000 0.00000 0.00000
13 7PZ -0.26976 0.00000 0.00000 2.42551 0.51861
14 8D 0 0.00278 0.00000 0.00000 -0.00127 -0.08204
15 8D+1 0.00000 0.00000 -0.02680 0.00000 0.00000
16 8D-1 0.00000 -0.02680 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 0.66442 0.00000 0.00000 -1.87627 0.01216
20 9D+1 0.00000 0.00000 1.33798 0.00000 0.00000
21 9D-1 0.00000 1.33798 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 10F 0 -0.05473 0.00000 0.00000 0.10030 0.26332
25 10F+1 0.00000 0.00000 -0.03862 0.00000 0.00000
26 10F-1 0.00000 -0.03862 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.18058 0.00000 0.00000 -0.09930 -1.40316
32 2S -0.15947 0.00000 0.00000 5.36269 2.96820
33 3S 0.54067 0.00000 0.00000 0.99551 -0.35132
34 4PX 0.00000 0.00000 -0.06113 0.00000 0.00000
35 4PY 0.00000 -0.06113 0.00000 0.00000 0.00000
36 4PZ -0.18065 0.00000 0.00000 0.01633 0.15999
37 5PX 0.00000 0.00000 1.15393 0.00000 0.00000
38 5PY 0.00000 1.15393 0.00000 0.00000 0.00000
39 5PZ 1.37904 0.00000 0.00000 2.85991 0.91167
40 6D 0 -0.01791 0.00000 0.00000 0.15729 0.10919
41 6D+1 0.00000 0.00000 0.07921 0.00000 0.00000
42 6D-1 0.00000 0.07921 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 3.16953 3.16953 3.36281 3.36281 3.61280
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 -1.20128 0.00000 0.00000 0.00000
6 5PY -1.20128 0.00000 0.00000 0.00000 0.34936
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 1.32210 0.00000 0.00000 0.00000
9 6PY 1.32210 0.00000 0.00000 0.00000 -0.55293
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.51125 0.00000 0.00000 0.00000
12 7PY -0.51125 0.00000 0.00000 0.00000 0.30219
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 -0.04950 0.00000 0.00000 0.00000
16 8D-1 -0.04950 0.00000 0.00000 0.00000 -0.22746
17 8D+2 0.00000 0.00000 0.00044 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00044 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.08112 0.00000 0.00000 0.00000
21 9D-1 0.08112 0.00000 0.00000 0.00000 0.27580
22 9D+2 0.00000 0.00000 -0.21355 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.21355 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.01511 0.00000 0.00000 0.00000
26 10F-1 0.01511 0.00000 0.00000 0.00000 0.41228
27 10F+2 0.00000 0.00000 -0.32958 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.32958 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.22386 0.00000 0.00000 0.00000
35 4PY 0.22386 0.00000 0.00000 0.00000 0.82566
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 -0.13581 0.00000 0.00000 0.00000
38 5PY -0.13581 0.00000 0.00000 0.00000 -0.42026
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.16773 0.00000 0.00000 0.00000
42 6D-1 0.16773 0.00000 0.00000 0.00000 0.32325
43 6D+2 0.00000 0.00000 0.88354 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.88354 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 3.61280 3.64134 3.95964 4.11054 4.11054
1 1 N 1S 0.00000 0.11952 0.14135 0.00000 0.00000
2 2S 0.00000 -0.36718 0.17987 0.00000 0.00000
3 3S 0.00000 -0.51720 -0.17968 0.00000 0.00000
4 4S 0.00000 -2.27719 -0.62138 0.00000 0.00000
5 5PX 0.34936 0.00000 0.00000 0.00000 0.09351
6 5PY 0.00000 0.00000 0.00000 0.09351 0.00000
7 5PZ 0.00000 -1.12026 -0.45657 0.00000 0.00000
8 6PX -0.55293 0.00000 0.00000 0.00000 -0.48498
9 6PY 0.00000 0.00000 0.00000 -0.48498 0.00000
10 6PZ 0.00000 2.49805 0.90908 0.00000 0.00000
11 7PX 0.30219 0.00000 0.00000 0.00000 -0.22968
12 7PY 0.00000 0.00000 0.00000 -0.22968 0.00000
13 7PZ 0.00000 0.50267 0.18700 0.00000 0.00000
14 8D 0 0.00000 -0.18949 0.37068 0.00000 0.00000
15 8D+1 -0.22746 0.00000 0.00000 0.00000 -0.16468
16 8D-1 0.00000 0.00000 0.00000 -0.16468 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 -0.60372 -0.69381 0.00000 0.00000
20 9D+1 0.27580 0.00000 0.00000 0.00000 0.65917
21 9D-1 0.00000 0.00000 0.00000 0.65917 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 10F 0 0.00000 -0.05423 -0.35988 0.00000 0.00000
25 10F+1 0.41228 0.00000 0.00000 0.00000 0.02843
26 10F-1 0.00000 0.00000 0.00000 0.02843 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.17586 -0.04942 0.00000 0.00000
32 2S 0.00000 2.52993 1.12498 0.00000 0.00000
33 3S 0.00000 0.61665 -0.17200 0.00000 0.00000
34 4PX 0.82566 0.00000 0.00000 0.00000 -0.81714
35 4PY 0.00000 0.00000 0.00000 -0.81714 0.00000
36 4PZ 0.00000 -0.36869 0.92262 0.00000 0.00000
37 5PX -0.42026 0.00000 0.00000 0.00000 1.07065
38 5PY 0.00000 0.00000 0.00000 1.07065 0.00000
39 5PZ 0.00000 2.02934 -0.21147 0.00000 0.00000
40 6D 0 0.00000 0.43400 -0.26998 0.00000 0.00000
41 6D+1 0.32325 0.00000 0.00000 0.00000 0.96415
42 6D-1 0.00000 0.00000 0.00000 0.96415 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 4.19708 4.19708 4.36847 4.56860 4.56860
1 1 N 1S 0.00000 0.00000 0.20284 0.00000 0.00000
2 2S 0.00000 0.00000 -0.55896 0.00000 0.00000
3 3S 0.00000 0.00000 -0.74938 0.00000 0.00000
4 4S 0.00000 0.00000 -2.36535 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.09143 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 1.72832 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 1.06835 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.40192 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 -0.25006
18 8D-2 0.00000 0.00000 0.00000 -0.25006 0.00000
19 9D 0 0.00000 0.00000 -1.22748 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 0.00890
23 9D-2 0.00000 0.00000 0.00000 0.00890 0.00000
24 10F 0 0.00000 0.00000 0.56540 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.95529
28 10F-2 0.00000 0.00000 0.00000 0.95529 0.00000
29 10F+3 1.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 1.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.24609 0.00000 0.00000
32 2S 0.00000 0.00000 3.15285 0.00000 0.00000
33 3S 0.00000 0.00000 0.51994 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.48717 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 1.70786 0.00000 0.00000
40 6D 0 0.00000 0.00000 1.11951 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.55910
44 6D-2 0.00000 0.00000 0.00000 0.55910 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 4.79843 4.79843 4.98991 4.98991 5.69190
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.54545
2 2S 0.00000 0.00000 0.00000 0.00000 1.53457
3 3S 0.00000 0.00000 0.00000 0.00000 -0.84611
4 4S 0.00000 0.00000 0.00000 0.00000 0.20614
5 5PX 0.00000 0.00000 0.00000 -0.04909 0.00000
6 5PY 0.00000 0.00000 -0.04909 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.19265
8 6PX 0.00000 0.00000 0.00000 0.13493 0.00000
9 6PY 0.00000 0.00000 0.13493 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03923
11 7PX 0.00000 0.00000 0.00000 0.15255 0.00000
12 7PY 0.00000 0.00000 0.15255 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.40650
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.51058
15 8D+1 0.00000 0.00000 0.00000 1.10057 0.00000
16 8D-1 0.00000 0.00000 1.10057 0.00000 0.00000
17 8D+2 0.00000 1.14501 0.00000 0.00000 0.00000
18 8D-2 1.14501 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00518
20 9D+1 0.00000 0.00000 0.00000 -0.84315 0.00000
21 9D-1 0.00000 0.00000 -0.84315 0.00000 0.00000
22 9D+2 0.00000 -0.61354 0.00000 0.00000 0.00000
23 9D-2 -0.61354 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.80879
25 10F+1 0.00000 0.00000 0.00000 0.49773 0.00000
26 10F-1 0.00000 0.00000 0.49773 0.00000 0.00000
27 10F+2 0.00000 0.22081 0.00000 0.00000 0.00000
28 10F-2 0.22081 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.91075
32 2S 0.00000 0.00000 0.00000 0.00000 -1.41954
33 3S 0.00000 0.00000 0.00000 0.00000 -0.11600
34 4PX 0.00000 0.00000 0.00000 -0.12534 0.00000
35 4PY 0.00000 0.00000 -0.12534 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.93786
37 5PX 0.00000 0.00000 0.00000 -0.39260 0.00000
38 5PY 0.00000 0.00000 -0.39260 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 -1.29145
40 6D 0 0.00000 0.00000 0.00000 0.00000 -0.31115
41 6D+1 0.00000 0.00000 0.00000 -0.06819 0.00000
42 6D-1 0.00000 0.00000 -0.06819 0.00000 0.00000
43 6D+2 0.00000 0.17122 0.00000 0.00000 0.00000
44 6D-2 0.17122 0.00000 0.00000 0.00000 0.00000
41 42 43 44
V V V V
Eigenvalues -- 5.84803 5.84803 5.90708 9.38204
1 1 N 1S 0.00000 0.00000 -0.22907 -1.36414
2 2S 0.00000 0.00000 0.03921 -5.23492
3 3S 0.00000 0.00000 0.77958 2.30236
4 4S 0.00000 0.00000 -0.23219 -2.07182
5 5PX 0.00000 0.23955 0.00000 0.00000
6 5PY 0.23955 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.47848 -0.52490
8 6PX 0.00000 -0.77750 0.00000 0.00000
9 6PY -0.77750 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.02814 3.99291
11 7PX 0.00000 -0.06923 0.00000 0.00000
12 7PY -0.06923 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.32706 1.39577
14 8D 0 0.00000 0.00000 0.98471 -0.57207
15 8D+1 0.00000 0.39232 0.00000 0.00000
16 8D-1 0.39232 0.00000 0.00000 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 0.00000 0.00000 -0.82976 -1.71485
20 9D+1 0.00000 0.66112 0.00000 0.00000
21 9D-1 0.66112 0.00000 0.00000 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 10F 0 0.00000 0.00000 0.50253 0.74784
25 10F+1 0.00000 -1.14250 0.00000 0.00000
26 10F-1 -1.14250 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.62121 0.51600
32 2S 0.00000 0.00000 -0.25010 5.93822
33 3S 0.00000 0.00000 0.08462 0.14880
34 4PX 0.00000 0.62370 0.00000 0.00000
35 4PY 0.62370 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.10631 1.33700
37 5PX 0.00000 0.54033 0.00000 0.00000
38 5PY 0.54033 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.46940 3.12510
40 6D 0 0.00000 0.00000 -0.85447 1.21403
41 6D+1 0.00000 1.14469 0.00000 0.00000
42 6D-1 1.14469 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.00146
2 2S -0.12237 0.28846
3 3S 0.01034 0.07708 0.02257
4 4S -0.08007 0.20991 0.05728 0.18454
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12813
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01202 0.03005 0.00925 0.07019 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17254
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00870 0.03290 0.01049 0.08351 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.12603
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01389 0.03943 0.01157 0.06557 0.00000
14 8D 0 -0.00032 0.00113 0.00024 -0.00181 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00210
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 -0.00161 0.00184 0.00034 -0.00316 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00788
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 10F 0 0.00055 -0.00110 -0.00028 -0.00050 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00100
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01120 0.02655 0.00630 -0.01304 0.00000
32 2S -0.00338 0.00897 0.00106 -0.04841 0.00000
33 3S 0.00317 -0.01067 -0.00330 -0.02367 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00282
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00162 0.00438 0.00110 0.00002 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00763
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ -0.00013 0.00268 0.00063 -0.00348 0.00000
40 6D 0 -0.00038 0.00054 0.00011 -0.00090 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00119
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.12813
7 5PZ 0.00000 0.07677
8 6PX 0.00000 0.00000 0.23234
9 6PY 0.17254 0.00000 0.00000 0.23234
10 6PZ 0.00000 0.09415 0.00000 0.00000 0.11554
11 7PX 0.00000 0.00000 0.16972 0.00000 0.00000
12 7PY 0.12603 0.00000 0.00000 0.16972 0.00000
13 7PZ 0.00000 0.06027 0.00000 0.00000 0.07370
14 8D 0 0.00000 -0.00391 0.00000 0.00000 -0.00483
15 8D+1 0.00000 0.00000 -0.00282 0.00000 0.00000
16 8D-1 -0.00210 0.00000 0.00000 -0.00282 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 -0.00666 0.00000 0.00000 -0.00823
20 9D+1 0.00000 0.00000 -0.01061 0.00000 0.00000
21 9D-1 -0.00788 0.00000 0.00000 -0.01061 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 10F 0 0.00000 0.00035 0.00000 0.00000 0.00044
25 10F+1 0.00000 0.00000 -0.00135 0.00000 0.00000
26 10F-1 -0.00100 0.00000 0.00000 -0.00135 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.04656 0.00000 0.00000 -0.05774
32 2S 0.00000 -0.08282 0.00000 0.00000 -0.10215
33 3S 0.00000 -0.02534 0.00000 0.00000 -0.03107
34 4PX 0.00000 0.00000 0.00379 0.00000 0.00000
35 4PY 0.00282 0.00000 0.00000 0.00379 0.00000
36 4PZ 0.00000 -0.00438 0.00000 0.00000 -0.00545
37 5PX 0.00000 0.00000 0.01028 0.00000 0.00000
38 5PY 0.00763 0.00000 0.00000 0.01028 0.00000
39 5PZ 0.00000 -0.00801 0.00000 0.00000 -0.00990
40 6D 0 0.00000 -0.00192 0.00000 0.00000 -0.00237
41 6D+1 0.00000 0.00000 0.00160 0.00000 0.00000
42 6D-1 0.00119 0.00000 0.00000 0.00160 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.12397
12 7PY 0.00000 0.12397
13 7PZ 0.00000 0.00000 0.04823
14 8D 0 0.00000 0.00000 -0.00291 0.00022
15 8D+1 -0.00206 0.00000 0.00000 0.00000 0.00003
16 8D-1 0.00000 -0.00206 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 -0.00498 0.00038 0.00000
20 9D+1 -0.00775 0.00000 0.00000 0.00000 0.00013
21 9D-1 0.00000 -0.00775 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 10F 0 0.00000 0.00000 0.00020 -0.00003 0.00000
25 10F+1 -0.00098 0.00000 0.00000 0.00000 0.00002
26 10F-1 0.00000 -0.00098 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.03399 0.00280 0.00000
32 2S 0.00000 0.00000 -0.06264 0.00461 0.00000
33 3S 0.00000 0.00000 -0.01994 0.00128 0.00000
34 4PX 0.00277 0.00000 0.00000 0.00000 -0.00005
35 4PY 0.00000 0.00277 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00309 0.00028 0.00000
37 5PX 0.00751 0.00000 0.00000 0.00000 -0.00012
38 5PY 0.00000 0.00751 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00595 0.00046 0.00000
40 6D 0 0.00000 0.00000 -0.00143 0.00011 0.00000
41 6D+1 0.00117 0.00000 0.00000 0.00000 -0.00002
42 6D-1 0.00000 0.00117 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00003
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 0.00065
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00048
21 9D-1 0.00013 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 10F 0 0.00000 0.00000 0.00000 -0.00005 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00006
26 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00476 0.00000
32 2S 0.00000 0.00000 0.00000 0.00785 0.00000
33 3S 0.00000 0.00000 0.00000 0.00219 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00017
35 4PY -0.00005 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00048 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00047
38 5PY -0.00012 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00079 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00019 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00007
42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00048
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00001
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
26 10F-1 0.00006 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 -0.00041 0.00000
32 2S 0.00000 0.00000 0.00000 -0.00056 0.00000
33 3S 0.00000 0.00000 0.00000 -0.00011 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002
35 4PY -0.00017 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00006
38 5PY -0.00047 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
42 6D-1 -0.00007 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00001
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00006 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03548
32 2S 0.05692 0.09553
33 3S 0.01525 0.02722 0.00837
34 4PX 0.00000 0.00000 0.00000 0.00006
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006
36 4PZ 0.00364 0.00563 0.00143 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00017 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00017
39 5PZ 0.00580 0.00951 0.00263 0.00000 0.00000
40 6D 0 0.00137 0.00226 0.00063 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00038
37 5PX 0.00000 0.00045
38 5PY 0.00000 0.00000 0.00045
39 5PZ 0.00058 0.00000 0.00000 0.00096
40 6D 0 0.00014 0.00000 0.00000 0.00023 0.00005
41 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00001
42 6D-1 0.00000 0.00001
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.00146
2 2S -0.12237 0.28846
3 3S 0.01034 0.07708 0.02257
4 4S -0.08007 0.20991 0.05728 0.18454
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 -0.01202 0.03005 0.00925 0.07019 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00870 0.03290 0.01049 0.08351 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01389 0.03943 0.01157 0.06557 0.00000
14 8D 0 -0.00032 0.00113 0.00024 -0.00181 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 -0.00161 0.00184 0.00034 -0.00316 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 10F 0 0.00055 -0.00110 -0.00028 -0.00050 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01120 0.02655 0.00630 -0.01304 0.00000
32 2S -0.00338 0.00897 0.00106 -0.04841 0.00000
33 3S 0.00317 -0.01067 -0.00330 -0.02367 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00162 0.00438 0.00110 0.00002 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ -0.00013 0.00268 0.00063 -0.00348 0.00000
40 6D 0 -0.00038 0.00054 0.00011 -0.00090 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.07677
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.09415 0.00000 0.00000 0.11554
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 0.00000 0.06027 0.00000 0.00000 0.07370
14 8D 0 0.00000 -0.00391 0.00000 0.00000 -0.00483
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 -0.00666 0.00000 0.00000 -0.00823
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 10F 0 0.00000 0.00035 0.00000 0.00000 0.00044
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.04656 0.00000 0.00000 -0.05774
32 2S 0.00000 -0.08282 0.00000 0.00000 -0.10215
33 3S 0.00000 -0.02534 0.00000 0.00000 -0.03107
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00438 0.00000 0.00000 -0.00545
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00801 0.00000 0.00000 -0.00990
40 6D 0 0.00000 -0.00192 0.00000 0.00000 -0.00237
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.04823
14 8D 0 0.00000 0.00000 -0.00291 0.00022
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 -0.00498 0.00038 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 10F 0 0.00000 0.00000 0.00020 -0.00003 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.03399 0.00280 0.00000
32 2S 0.00000 0.00000 -0.06264 0.00461 0.00000
33 3S 0.00000 0.00000 -0.01994 0.00128 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00309 0.00028 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00595 0.00046 0.00000
40 6D 0 0.00000 0.00000 -0.00143 0.00011 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
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 0.00065
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 10F 0 0.00000 0.00000 0.00000 -0.00005 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00476 0.00000
32 2S 0.00000 0.00000 0.00000 0.00785 0.00000
33 3S 0.00000 0.00000 0.00000 0.00219 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00048 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00079 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00019 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00001
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 -0.00041 0.00000
32 2S 0.00000 0.00000 0.00000 -0.00056 0.00000
33 3S 0.00000 0.00000 0.00000 -0.00011 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03548
32 2S 0.05692 0.09553
33 3S 0.01525 0.02722 0.00837
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00364 0.00563 0.00143 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00580 0.00951 0.00263 0.00000 0.00000
40 6D 0 0.00137 0.00226 0.00063 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00038
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000
39 5PZ 0.00058 0.00000 0.00000 0.00096
40 6D 0 0.00014 0.00000 0.00000 0.00023 0.00005
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00000
42 6D-1 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.00291
2 2S -0.02511 0.57691
3 3S 0.01084 0.11691 0.04513
4 4S -0.02360 0.34920 0.06048 0.36908
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12813
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 0.10516
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 0.02738
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00020 0.01140 0.00102 -0.00739 0.00000
32 2S -0.00045 0.00814 0.00055 -0.05777 0.00000
33 3S 0.00042 -0.01011 -0.00172 -0.03469 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00011
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00007 0.00219 0.00036 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00102
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ -0.00004 0.00311 0.00057 -0.00300 0.00000
40 6D 0 -0.00007 0.00024 0.00006 -0.00012 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00019
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.12813
7 5PZ 0.00000 0.15354
8 6PX 0.00000 0.00000 0.23234
9 6PY 0.10516 0.00000 0.00000 0.23234
10 6PZ 0.00000 0.11476 0.00000 0.00000 0.23108
11 7PX 0.00000 0.00000 0.11326 0.00000 0.00000
12 7PY 0.02738 0.00000 0.00000 0.11326 0.00000
13 7PZ 0.00000 0.02618 0.00000 0.00000 0.09836
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00937 0.00000 0.00000 0.04497
32 2S 0.00000 0.02540 0.00000 0.00000 0.09475
33 3S 0.00000 0.00272 0.00000 0.00000 0.01260
34 4PX 0.00000 0.00000 0.00062 0.00000 0.00000
35 4PY 0.00011 0.00000 0.00000 0.00062 0.00000
36 4PZ 0.00000 0.00182 0.00000 0.00000 0.00374
37 5PX 0.00000 0.00000 0.00405 0.00000 0.00000
38 5PY 0.00102 0.00000 0.00000 0.00405 0.00000
39 5PZ 0.00000 0.00320 0.00000 0.00000 0.00609
40 6D 0 0.00000 0.00114 0.00000 0.00000 0.00068
41 6D+1 0.00000 0.00000 0.00048 0.00000 0.00000
42 6D-1 0.00019 0.00000 0.00000 0.00048 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.12397
12 7PY 0.00000 0.12397
13 7PZ 0.00000 0.00000 0.09645
14 8D 0 0.00000 0.00000 0.00000 0.00045
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003
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 0.00040 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00007
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.02770 0.00088 0.00000
32 2S 0.00000 0.00000 0.08033 0.00082 0.00000
33 3S 0.00000 0.00000 0.01807 0.00003 0.00000
34 4PX 0.00047 0.00000 0.00000 0.00000 0.00001
35 4PY 0.00000 0.00047 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00021 0.00015 0.00000
37 5PX 0.00386 0.00000 0.00000 0.00000 0.00002
38 5PY 0.00000 0.00386 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00042 0.00004 0.00000
40 6D 0 0.00000 0.00000 -0.00018 0.00004 0.00000
41 6D+1 0.00015 0.00000 0.00000 0.00000 0.00001
42 6D-1 0.00000 0.00015 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00003
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 0.00130
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00048
21 9D-1 0.00007 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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00459 0.00000
32 2S 0.00000 0.00000 0.00000 0.00513 0.00000
33 3S 0.00000 0.00000 0.00000 0.00029 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00006
35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00015 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00025
38 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00017 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00048
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00001
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00023 0.00000
32 2S 0.00000 0.00000 0.00000 0.00007 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
35 4PY 0.00006 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
38 5PY 0.00025 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00001
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00001 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.07097
32 2S 0.08041 0.19106
33 3S 0.01139 0.04295 0.01674
34 4PX 0.00000 0.00000 0.00000 0.00006
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00010 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00010
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00077
37 5PX 0.00000 0.00045
38 5PY 0.00000 0.00000 0.00045
39 5PZ 0.00072 0.00000 0.00000 0.00192
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00011
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00001
42 6D-1 0.00000 0.00001
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.96463 0.98232 0.98232 0.00000
2 2S 1.03288 0.51644 0.51644 0.00000
3 3S 0.23422 0.11711 0.11711 0.00000
4 4S 0.65219 0.32610 0.32610 0.00000
5 5PX 0.26198 0.26198 0.00000 0.26198
6 5PY 0.26198 0.26198 0.00000 0.26198
7 5PZ 0.33813 0.16907 0.16907 0.00000
8 6PX 0.45591 0.45591 0.00000 0.45591
9 6PY 0.45591 0.45591 0.00000 0.45591
10 6PZ 0.60704 0.30352 0.30352 0.00000
11 7PX 0.26908 0.26908 0.00000 0.26908
12 7PY 0.26908 0.26908 0.00000 0.26908
13 7PZ 0.34670 0.17335 0.17335 0.00000
14 8D 0 0.00281 0.00141 0.00141 0.00000
15 8D+1 0.00013 0.00013 0.00000 0.00013
16 8D-1 0.00013 0.00013 0.00000 0.00013
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 0.01167 0.00583 0.00583 0.00000
20 9D+1 0.00089 0.00089 0.00000 0.00089
21 9D-1 0.00089 0.00089 0.00000 0.00089
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00033 0.00016 0.00016 0.00000
25 10F+1 -0.00001 -0.00001 0.00000 -0.00001
26 10F-1 -0.00001 -0.00001 0.00000 -0.00001
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.25533 0.12767 0.12767 0.00000
32 2S 0.47141 0.23570 0.23570 0.00000
33 3S 0.05868 0.02934 0.02934 0.00000
34 4PX 0.00143 0.00143 0.00000 0.00143
35 4PY 0.00143 0.00143 0.00000 0.00143
36 4PZ 0.01005 0.00503 0.00503 0.00000
37 5PX 0.00974 0.00974 0.00000 0.00974
38 5PY 0.00974 0.00974 0.00000 0.00974
39 5PZ 0.01201 0.00601 0.00601 0.00000
40 6D 0 0.00189 0.00095 0.00095 0.00000
41 6D+1 0.00085 0.00085 0.00000 0.00085
42 6D-1 0.00085 0.00085 0.00000 0.00085
43 6D+2 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 N 6.887112 0.279462
2 H 0.279462 0.553965
Atomic-Atomic Spin Densities.
1 2
1 N 1.953388 0.022572
2 H 0.022572 0.001467
Mulliken charges and spin densities:
1 2
1 N -0.166573 1.975960
2 H 0.166573 0.024040
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 16.9204
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.6309 Tot= 1.6309
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.2120 YY= -6.2120 ZZ= -5.7473
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1549 YY= -0.1549 ZZ= 0.3098
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2732 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3234 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.3234 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.2852 YYYY= -5.2852 ZZZZ= -8.4259 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.7617 XXZZ= -2.5392 YYZZ= -2.5392
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.545634309682D+00 E-N=-1.365184173275D+02 KE= 5.493343377737D+01
Symmetry A1 KE= 5.132835069295D+01
Symmetry A2 KE=-9.274271450638D-52
Symmetry B1 KE= 1.802541542209D+00
Symmetry B2 KE= 1.802541542209D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.635283 22.141893
2 O -1.154198 1.937157
3 O -0.584889 1.585125
4 O -0.535058 1.802542
5 O -0.535058 1.802542
6 V 0.147042 0.513376
7 V 0.503693 0.937606
8 V 0.596168 1.381591
9 V 0.596168 1.381591
10 V 0.626865 1.610239
11 V 0.762740 1.776248
12 V 0.833107 1.122480
13 V 0.833107 1.122480
14 V 1.198588 1.622114
15 V 1.198588 1.622114
16 V 1.410636 2.125144
17 V 1.551636 1.895770
18 V 1.551636 1.895770
19 V 1.833411 2.792590
20 V 2.538954 3.856717
21 V 3.169525 7.010134
22 V 3.169525 7.010134
23 V 3.362811 3.756460
24 V 3.362811 3.756460
25 V 3.612804 4.545343
26 V 3.612804 4.545343
27 V 3.641340 7.131505
28 V 3.959637 5.264967
29 V 4.110545 4.603777
30 V 4.110545 4.603777
31 V 4.197080 4.918500
32 V 4.197080 4.918500
33 V 4.368468 6.337105
34 V 4.568602 5.287993
35 V 4.568602 5.287993
36 V 4.798428 6.609251
37 V 4.798428 6.609251
38 V 4.989908 6.615932
39 V 4.989908 6.615932
40 V 5.691901 9.218036
41 V 5.848033 6.713406
42 V 5.848033 6.713406
43 V 5.907084 8.288214
44 V 9.382040 21.034112
Total kinetic energy from orbitals= 5.853851686179D+01
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 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.156869 1.156869 -2.313739
2 Atom -0.104886 -0.104886 0.209772
--------------------------------------------------------
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 -2.3137 -89.236 -31.842 -29.766 0.0000 0.0000 1.0000
1 N(14) Bbb 1.1569 44.618 15.921 14.883 1.0000 0.0000 0.0000
Bcc 1.1569 44.618 15.921 14.883 0.0000 1.0000 0.0000
Baa -0.1049 -55.962 -19.969 -18.667 1.0000 0.0000 0.0000
2 H(1) Bbb -0.1049 -55.962 -19.969 -18.667 0.0000 1.0000 0.0000
Bcc 0.2098 111.925 39.937 37.334 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 20:06:42 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H1N1(3)\LOOS\27-Mar-2019
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\
\0,3\N\H,1,1.0447328\\Version=ES64L-G09RevD.01\State=3-SG\HF=-54.97327
94\MP2=-55.1301281\MP3=-55.1468609\PUHF=-54.9732794\PMP2-0=-55.1301281
\MP4SDQ=-55.1482039\CCSD=-55.1484047\CCSD(T)=-55.152445\RMSD=7.199e-10
\PG=C*V [C*(H1N1)]\\@
THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD
FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE
Job cpu time: 0 days 0 hours 0 minutes 10.7 seconds.
File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 20:06:42 2019.
Reference in New Issue View Git Blame Copy Permalink