loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
bc3956a69f
srDFT_G2/Ref/Molecules/g09/N2H4.out

2227 lines
136 KiB
Plaintext
Raw Normal View History

g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=N2H4.inp
Output=N2H4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39969.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39970.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=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 Tue Mar 26 00:01:00 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
N 1 AA
H 1 AH4 2 H4AA
H 1 AH5 2 H5AA 3 H4AH5 1
H 2 AH4 1 H4AA 3 H4AAH7 0
H 2 AH5 1 H5AA 5 H4AH5 1
Variables:
AA 1.43688
AH4 1.01893
AH5 1.01495
H4AA 111.61362
H5AA 106.79854
H4AH5 106.6473
H4AAH7 27.66512
NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6
IAtWgt= 14 14 1 1 1 1
AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 2 2 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:01:00 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 7 0 0.000000 0.000000 1.436877
3 1 0 0.947289 0.000000 -0.375319
4 1 0 -0.428970 0.871819 -0.293328
5 1 0 0.838991 0.439829 1.812196
6 1 0 0.024859 -0.971321 1.730205
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 N 1.436877 0.000000
3 H 1.018931 2.044849 0.000000
4 H 1.014950 1.984362 1.631220 0.000000
5 H 2.044849 1.018931 2.233920 2.495510 0.000000
6 H 1.984362 1.014950 2.495510 2.774493 1.631220
6
6 H 0.000000
Stoichiometry H4N2
Framework group C2[X(H4N2)]
Deg. of freedom 7
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
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 0.718439 -0.079081
2 7 0 0.000000 -0.718439 -0.079081
3 1 0 0.226483 1.093757 0.840735
4 1 0 -0.949095 1.011767 -0.287171
5 1 0 -0.226483 -1.093757 0.840735
6 1 0 0.949095 -1.011767 -0.287171
---------------------------------------------------------------------
Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954
Leave Link 202 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 64 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602
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 1.357652065013 -0.149440791602
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 1.357652065013 -0.149440791602
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 1.357652065013 -0.149440791602
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 1.357652065013 -0.149440791602
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 1.357652065013 -0.149440791602
0.8170000000D+00 0.1000000000D+01
Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 -1.357652065013 -0.149440791602
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 8 S 7 bf 16 - 16 0.000000000000 -1.357652065013 -0.149440791602
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 9 S 1 bf 17 - 17 0.000000000000 -1.357652065013 -0.149440791602
0.2248000000D+00 0.1000000000D+01
Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 -1.357652065013 -0.149440791602
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 -1.357652065013 -0.149440791602
0.2185000000D+00 0.1000000000D+01
Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 -1.357652065013 -0.149440791602
0.8170000000D+00 0.1000000000D+01
Atom H3 Shell 13 S 3 bf 29 - 29 0.427990445146 2.066901491959 1.588759742658
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 14 S 1 bf 30 - 30 0.427990445146 2.066901491959 1.588759742658
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 15 P 1 bf 31 - 33 0.427990445146 2.066901491959 1.588759742658
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 16 S 3 bf 34 - 34 -1.793529597451 1.911962076662 -0.542674201445
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 17 S 1 bf 35 - 35 -1.793529597451 1.911962076662 -0.542674201445
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 18 P 1 bf 36 - 38 -1.793529597451 1.911962076662 -0.542674201445
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 19 S 3 bf 39 - 39 -0.427990445146 -2.066901491959 1.588759742658
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 20 S 1 bf 40 - 40 -0.427990445146 -2.066901491959 1.588759742658
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 21 P 1 bf 41 - 43 -0.427990445146 -2.066901491959 1.588759742658
0.7270000000D+00 0.1000000000D+01
Atom H6 Shell 22 S 3 bf 44 - 44 1.793529597451 -1.911962076662 -0.542674201445
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 23 S 1 bf 45 - 45 1.793529597451 -1.911962076662 -0.542674201445
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 24 P 1 bf 46 - 48 1.793529597451 -1.911962076662 -0.542674201445
0.7270000000D+00 0.1000000000D+01
There are 25 symmetry adapted cartesian basis functions of A symmetry.
There are 25 symmetry adapted cartesian basis functions of B symmetry.
There are 24 symmetry adapted basis functions of A symmetry.
There are 24 symmetry adapted basis functions of B symmetry.
48 basis functions, 94 primitive gaussians, 50 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 41.4730057452 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= 6 NActive= 6 NUniq= 3 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 Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.1
(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= 48 RedAO= T EigKep= 8.33D-03 NBF= 24 24
NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24
Leave Link 302 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -111.345866340878
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
(A) (B) (B)
The electronic state of the initial guess is 1-A.
Leave Link 401 at Tue Mar 26 00:01:01 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=1573600.
IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32831983
LenX= 32831983 LenY= 32829042
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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -111.091202934383
DIIS: error= 3.90D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -111.091202934383 IErMin= 1 ErrMin= 3.90D-02
ErrMax= 3.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01
IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.515 Goal= None Shift= 0.000
GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.73D-03 MaxDP=9.22D-02 OVMax= 9.64D-02
Cycle 2 Pass 1 IDiag 1:
E= -111.165992969513 Delta-E= -0.074790035130 Rises=F Damp=F
DIIS: error= 1.77D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -111.165992969513 IErMin= 2 ErrMin= 1.77D-02
ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-02 BMatP= 1.28D-01
IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01
Coeff-Com: 0.271D+00 0.729D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.223D+00 0.777D+00
Gap= 0.600 Goal= None Shift= 0.000
RMSDP=2.52D-03 MaxDP=2.97D-02 DE=-7.48D-02 OVMax= 3.60D-02
Cycle 3 Pass 1 IDiag 1:
E= -111.185269221224 Delta-E= -0.019276251711 Rises=F Damp=F
DIIS: error= 3.79D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -111.185269221224 IErMin= 3 ErrMin= 3.79D-03
ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-04 BMatP= 2.45D-02
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02
Coeff-Com: -0.234D-01 0.112D+00 0.911D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.226D-01 0.108D+00 0.915D+00
Gap= 0.587 Goal= None Shift= 0.000
RMSDP=4.14D-04 MaxDP=5.46D-03 DE=-1.93D-02 OVMax= 7.61D-03
Cycle 4 Pass 1 IDiag 1:
E= -111.186033424887 Delta-E= -0.000764203663 Rises=F Damp=F
DIIS: error= 4.98D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -111.186033424887 IErMin= 4 ErrMin= 4.98D-04
ErrMax= 4.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 8.17D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03
Coeff-Com: -0.161D-02-0.264D-01-0.799D-01 0.111D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.161D-02-0.263D-01-0.795D-01 0.111D+01
Gap= 0.588 Goal= None Shift= 0.000
RMSDP=8.92D-05 MaxDP=6.61D-04 DE=-7.64D-04 OVMax= 1.18D-03
Cycle 5 Pass 1 IDiag 1:
E= -111.186050899717 Delta-E= -0.000017474830 Rises=F Damp=F
DIIS: error= 9.75D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -111.186050899717 IErMin= 5 ErrMin= 9.75D-05
ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 1.05D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01
Coeff: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01
Gap= 0.588 Goal= None Shift= 0.000
RMSDP=3.62D-05 MaxDP=2.64D-04 DE=-1.75D-05 OVMax= 4.89D-04
Cycle 6 Pass 1 IDiag 1:
E= -111.186052208516 Delta-E= -0.000001308799 Rises=F Damp=F
DIIS: error= 1.22D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -111.186052208516 IErMin= 6 ErrMin= 1.22D-05
ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 5.40D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01
Coeff: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01
Gap= 0.588 Goal= None Shift= 0.000
RMSDP=7.96D-06 MaxDP=7.24D-05 DE=-1.31D-06 OVMax= 1.11D-04
Cycle 7 Pass 1 IDiag 1:
E= -111.186052243039 Delta-E= -0.000000034523 Rises=F Damp=F
DIIS: error= 3.02D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -111.186052243039 IErMin= 7 ErrMin= 3.02D-06
ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 1.15D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00
Coeff-Com: 0.121D+01
Coeff: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00
Coeff: 0.121D+01
Gap= 0.588 Goal= None Shift= 0.000
RMSDP=1.37D-06 MaxDP=1.17D-05 DE=-3.45D-08 OVMax= 2.19D-05
Cycle 8 Pass 1 IDiag 1:
E= -111.186052244525 Delta-E= -0.000000001485 Rises=F Damp=F
DIIS: error= 9.64D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -111.186052244525 IErMin= 8 ErrMin= 9.64D-07
ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 3.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01
Coeff-Com: -0.223D+00 0.129D+01
Coeff: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01
Coeff: -0.223D+00 0.129D+01
Gap= 0.588 Goal= None Shift= 0.000
RMSDP=5.07D-07 MaxDP=4.08D-06 DE=-1.49D-09 OVMax= 9.39D-06
Cycle 9 Pass 1 IDiag 1:
E= -111.186052244705 Delta-E= -0.000000000180 Rises=F Damp=F
DIIS: error= 1.66D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -111.186052244705 IErMin= 9 ErrMin= 1.66D-07
ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01
Coeff-Com: 0.252D-01-0.450D+00 0.139D+01
Coeff: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01
Coeff: 0.252D-01-0.450D+00 0.139D+01
Gap= 0.588 Goal= None Shift= 0.000
RMSDP=8.94D-08 MaxDP=8.02D-07 DE=-1.80D-10 OVMax= 1.75D-06
Cycle 10 Pass 1 IDiag 1:
E= -111.186052244712 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 2.01D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -111.186052244712 IErMin=10 ErrMin= 2.01D-08
ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-14 BMatP= 1.86D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02
Coeff-Com: 0.923D-03 0.623D-01-0.311D+00 0.125D+01
Coeff: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02
Coeff: 0.923D-03 0.623D-01-0.311D+00 0.125D+01
Gap= 0.588 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=1.17D-07 DE=-6.74D-12 OVMax= 2.13D-07
Cycle 11 Pass 1 IDiag 1:
E= -111.186052244711 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 4.32D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -111.186052244712 IErMin=11 ErrMin= 4.32D-09
ErrMax= 4.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-16 BMatP= 3.49D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03
Coeff-Com: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01
Coeff: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03
Coeff: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01
Gap= 0.588 Goal= None Shift= 0.000
RMSDP=1.47D-09 MaxDP=1.02D-08 DE= 5.68D-13 OVMax= 2.51D-08
SCF Done: E(ROHF) = -111.186052245 A.U. after 11 cycles
NFock= 11 Conv=0.15D-08 -V/T= 2.0015
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.110180705472D+02 PE=-3.441321376856D+02 EE= 8.045500914851D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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= 1.22D-01 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 1.12D-04
Largest core mixing into a valence orbital is 4.07D-05
Largest valence mixing into a core orbital is 1.12D-04
Largest core mixing into a valence orbital is 4.07D-05
Range of M.O.s used for correlation: 3 48
NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39
Singles contribution to E2= -0.5121904544D-16
Leave Link 801 at Tue Mar 26 00:01:02 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33335300
LASXX= 149221 LTotXX= 149221 LenRXX= 311946
LTotAB= 162725 MaxLAS= 226688 LenRXY= 0
NonZer= 461167 LenScr= 1310720 LnRSAI= 226688
LnScr1= 720896 LExtra= 0 Total= 2570250
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 33335300
LASXX= 149221 LTotXX= 149221 LenRXX= 266641
LTotAB= 117420 MaxLAS= 226688 LenRXY= 0
NonZer= 415862 LenScr= 1179648 LnRSAI= 226688
LnScr1= 720896 LExtra= 0 Total= 2393873
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1263109114D-01 E2= -0.4210341651D-01
alpha-beta T2 = 0.7917599048D-01 E2= -0.2663886302D+00
beta-beta T2 = 0.1263109114D-01 E2= -0.4210341651D-01
ANorm= 0.1050922534D+01
E2 = -0.3505954632D+00 EUMP2 = -0.11153664770794D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.11118605224D+03 E(PMP2)= -0.11153664771D+03
Leave Link 804 at Tue Mar 26 00:01:02 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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=1516962.
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= 1176 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= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.26042011D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.0672185D-02 conv= 1.00D-05.
RLE energy= -0.3452303318
E3= -0.20593502D-01 EROMP3= -0.11155724121D+03
E4(SDQ)= -0.38631981D-02 ROMP4(SDQ)= -0.11156110441D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.34514695 E(Corr)= -111.53119920
NORM(A)= 0.10492732D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.2542389D-01 conv= 1.00D-05.
RLE energy= -0.3481661095
DE(Corr)= -0.36531204 E(CORR)= -111.55136429 Delta=-2.02D-02
NORM(A)= 0.10500613D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.7934756D-01 conv= 1.00D-05.
RLE energy= -0.3672986109
DE(Corr)= -0.36640910 E(CORR)= -111.55246134 Delta=-1.10D-03
NORM(A)= 0.10568271D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.2671871D-01 conv= 1.00D-05.
RLE energy= -0.3793683087
DE(Corr)= -0.37257368 E(CORR)= -111.55862593 Delta=-6.16D-03
NORM(A)= 0.10625897D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.2696533D-02 conv= 1.00D-05.
RLE energy= -0.3749871420
DE(Corr)= -0.37690624 E(CORR)= -111.56295848 Delta=-4.33D-03
NORM(A)= 0.10605245D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 9.8745020D-03 conv= 1.00D-05.
RLE energy= -0.3756490454
DE(Corr)= -0.37541347 E(CORR)= -111.56146571 Delta= 1.49D-03
NORM(A)= 0.10608524D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.1274484D-04 conv= 1.00D-05.
RLE energy= -0.3756460232
DE(Corr)= -0.37564827 E(CORR)= -111.56170052 Delta=-2.35D-04
NORM(A)= 0.10608542D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.1625561D-04 conv= 1.00D-05.
RLE energy= -0.3756467905
DE(Corr)= -0.37564707 E(CORR)= -111.56169931 Delta= 1.21D-06
NORM(A)= 0.10608555D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.2738280D-04 conv= 1.00D-05.
RLE energy= -0.3756464989
DE(Corr)= -0.37564634 E(CORR)= -111.56169859 Delta= 7.23D-07
NORM(A)= 0.10608561D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.3432526D-05 conv= 1.00D-05.
RLE energy= -0.3756466923
DE(Corr)= -0.37564649 E(CORR)= -111.56169873 Delta=-1.43D-07
NORM(A)= 0.10608564D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.2023506D-05 conv= 1.00D-05.
RLE energy= -0.3756466699
DE(Corr)= -0.37564662 E(CORR)= -111.56169887 Delta=-1.37D-07
NORM(A)= 0.10608565D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.3636930D-06 conv= 1.00D-05.
RLE energy= -0.3756466760
DE(Corr)= -0.37564667 E(CORR)= -111.56169891 Delta=-4.66D-08
NORM(A)= 0.10608565D+01
CI/CC converged in 12 iterations to DelEn=-4.66D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05
Largest amplitude= 4.44D-02
Time for triples= 13.89 seconds.
T4(CCSD)= -0.89832897D-02
T5(CCSD)= 0.17979082D-03
CCSD(T)= -0.11157050241D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 19.7
(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 (A) (B) (A) (B) (A) (B) (A) (B) (A)
Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
(A) (B) (B)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419
Alpha occ. eigenvalues -- -0.65625 -0.59303 -0.40744 -0.40397
Alpha virt. eigenvalues -- 0.18429 0.21681 0.26139 0.27088 0.44646
Alpha virt. eigenvalues -- 0.75755 0.76840 0.84033 0.85914 0.93923
Alpha virt. eigenvalues -- 1.01390 1.03728 1.06631 1.10073 1.12224
Alpha virt. eigenvalues -- 1.33027 1.33119 1.37529 1.47534 1.72825
Alpha virt. eigenvalues -- 1.74065 1.87330 1.93855 2.01189 2.15574
Alpha virt. eigenvalues -- 2.20678 2.26231 2.30366 2.35517 2.42565
Alpha virt. eigenvalues -- 2.57017 2.69157 2.79297 2.97782 3.04667
Alpha virt. eigenvalues -- 3.09726 3.27896 3.29739 3.44988
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419
1 1 N 1S 0.70513 0.70517 -0.14390 -0.13041 0.01242
2 2S 0.01162 0.01162 0.29808 0.28324 -0.03344
3 3S -0.00258 -0.00448 0.22323 0.22124 -0.05794
4 4PX -0.00087 -0.00084 -0.02264 -0.05820 0.07820
5 4PY -0.00051 -0.00034 -0.08363 0.10415 0.15286
6 4PZ 0.00095 0.00094 0.02930 0.04428 0.29154
7 5PX 0.00048 0.00027 0.00942 -0.00797 0.01823
8 5PY 0.00038 0.00137 -0.03718 0.04511 0.06519
9 5PZ -0.00028 -0.00061 0.00469 -0.00391 0.14311
10 6D 0 0.00022 0.00001 -0.00839 0.00627 0.02225
11 6D+1 0.00008 0.00005 -0.00051 -0.00007 -0.00202
12 6D-1 0.00009 0.00009 -0.00384 0.00423 -0.00461
13 6D+2 0.00037 0.00007 -0.01518 0.01229 0.00518
14 6D-2 -0.00007 -0.00004 0.00047 0.00007 0.00295
15 2 N 1S 0.70513 -0.70517 -0.14390 0.13041 0.01242
16 2S 0.01162 -0.01162 0.29808 -0.28324 -0.03344
17 3S -0.00258 0.00448 0.22323 -0.22124 -0.05794
18 4PX 0.00087 -0.00084 0.02264 -0.05820 -0.07820
19 4PY 0.00051 -0.00034 0.08363 0.10415 -0.15286
20 4PZ 0.00095 -0.00094 0.02930 -0.04428 0.29154
21 5PX -0.00048 0.00027 -0.00942 -0.00797 -0.01823
22 5PY -0.00038 0.00137 0.03718 0.04511 -0.06519
23 5PZ -0.00028 0.00061 0.00469 0.00391 0.14311
24 6D 0 0.00022 -0.00001 -0.00839 -0.00627 0.02225
25 6D+1 -0.00008 0.00005 0.00051 -0.00007 0.00202
26 6D-1 -0.00009 0.00009 0.00384 0.00423 0.00461
27 6D+2 0.00037 -0.00007 -0.01518 -0.01229 0.00518
28 6D-2 -0.00007 0.00004 0.00047 -0.00007 0.00295
29 3 H 1S -0.00027 0.00007 0.11369 0.17665 0.26746
30 2S 0.00044 0.00031 0.00436 0.02155 0.08312
31 3PX 0.00009 0.00009 -0.00829 -0.01077 -0.00597
32 3PY 0.00009 0.00015 -0.00903 -0.00840 -0.01026
33 3PZ 0.00050 0.00048 -0.01889 -0.02378 -0.02185
34 4 H 1S -0.00018 -0.00002 0.11622 0.18008 -0.09529
35 2S 0.00055 0.00023 0.00354 0.01895 -0.03011
36 3PX -0.00048 -0.00050 0.02001 0.02569 -0.00714
37 3PY 0.00005 0.00011 -0.00588 -0.00616 0.00835
38 3PZ -0.00010 -0.00006 0.00739 0.01106 0.00791
39 5 H 1S -0.00027 -0.00007 0.11369 -0.17665 0.26746
40 2S 0.00044 -0.00031 0.00436 -0.02155 0.08312
41 3PX -0.00009 0.00009 0.00829 -0.01077 0.00597
42 3PY -0.00009 0.00015 0.00903 -0.00840 0.01026
43 3PZ 0.00050 -0.00048 -0.01889 0.02378 -0.02185
44 6 H 1S -0.00018 0.00002 0.11622 -0.18008 -0.09529
45 2S 0.00055 -0.00023 0.00354 -0.01895 -0.03011
46 3PX 0.00048 -0.00050 -0.02001 0.02569 0.00714
47 3PY -0.00005 0.00011 0.00588 -0.00616 -0.00835
48 3PZ -0.00010 0.00006 0.00739 -0.01106 0.00791
6 7 8 9 10
O O O O V
Eigenvalues -- -0.65625 -0.59303 -0.40744 -0.40397 0.18429
1 1 N 1S -0.01823 0.00001 0.04654 -0.03365 -0.06411
2 2S 0.04343 -0.00019 -0.11141 0.07552 0.04772
3 3S 0.05775 -0.02524 -0.18799 0.17424 0.91733
4 4PX 0.30319 -0.16287 -0.17163 0.31645 -0.03864
5 4PY 0.02638 0.33827 -0.05049 0.17312 0.09750
6 4PZ 0.12246 -0.07495 0.34466 -0.18954 0.09964
7 5PX 0.15671 -0.07247 -0.16214 0.25216 -0.09033
8 5PY 0.01791 0.18483 -0.08653 0.13470 0.21152
9 5PZ 0.03688 -0.04743 0.26733 -0.18068 0.23724
10 6D 0 0.01369 0.00400 0.01107 0.00735 0.00527
11 6D+1 0.00453 0.00081 -0.00830 0.00966 0.00466
12 6D-1 0.00824 0.00959 0.01108 0.01609 0.00607
13 6D+2 -0.01037 0.02930 -0.00126 -0.00417 0.00311
14 6D-2 -0.00966 -0.01330 0.01242 0.00727 -0.00617
15 2 N 1S 0.01823 0.00001 -0.04654 -0.03365 -0.06411
16 2S -0.04343 -0.00019 0.11141 0.07552 0.04772
17 3S -0.05775 -0.02524 0.18799 0.17424 0.91733
18 4PX 0.30319 0.16287 -0.17163 -0.31645 0.03864
19 4PY 0.02638 -0.33827 -0.05049 -0.17312 -0.09750
20 4PZ -0.12246 -0.07495 -0.34466 -0.18954 0.09964
21 5PX 0.15671 0.07247 -0.16214 -0.25216 0.09033
22 5PY 0.01791 -0.18483 -0.08653 -0.13470 -0.21152
23 5PZ -0.03688 -0.04743 -0.26733 -0.18068 0.23724
24 6D 0 -0.01369 0.00400 -0.01107 0.00735 0.00527
25 6D+1 0.00453 -0.00081 -0.00830 -0.00966 -0.00466
26 6D-1 0.00824 -0.00959 0.01108 -0.01609 -0.00607
27 6D+2 0.01037 0.02930 0.00126 -0.00417 0.00311
28 6D-2 0.00966 -0.01330 -0.01242 0.00727 -0.00617
29 3 H 1S 0.19180 0.02308 0.19892 0.05001 -0.03547
30 2S 0.06327 0.00503 0.09141 0.03480 -0.82337
31 3PX 0.00516 -0.00830 -0.01331 0.01383 0.00611
32 3PY -0.00791 0.00899 -0.00633 0.00602 0.00976
33 3PZ -0.01617 -0.00568 -0.00440 -0.00800 0.01607
34 4 H 1S -0.22175 0.24903 -0.02588 -0.15976 -0.02533
35 2S -0.06379 0.08757 -0.00961 -0.05220 -0.44544
36 3PX -0.01755 0.02154 -0.00494 -0.00295 -0.01047
37 3PY 0.00942 0.00102 -0.00289 0.00773 0.00462
38 3PZ -0.00247 0.00613 0.01550 -0.01277 -0.00446
39 5 H 1S -0.19180 0.02308 -0.19892 0.05001 -0.03547
40 2S -0.06327 0.00503 -0.09141 0.03480 -0.82337
41 3PX 0.00516 0.00830 -0.01331 -0.01383 -0.00611
42 3PY -0.00791 -0.00899 -0.00633 -0.00602 -0.00976
43 3PZ 0.01617 -0.00568 0.00440 -0.00800 0.01607
44 6 H 1S 0.22175 0.24903 0.02588 -0.15976 -0.02533
45 2S 0.06379 0.08757 0.00961 -0.05220 -0.44544
46 3PX -0.01755 -0.02154 -0.00494 0.00295 0.01047
47 3PY 0.00942 -0.00102 -0.00289 -0.00773 -0.00462
48 3PZ 0.00247 0.00613 -0.01550 -0.01277 -0.00446
11 12 13 14 15
V V V V V
Eigenvalues -- 0.21681 0.26139 0.27088 0.44646 0.75755
1 1 N 1S -0.07630 0.01543 0.01739 0.06466 0.02343
2 2S 0.08218 -0.01525 -0.01596 -0.10373 -0.09456
3 3S 0.99199 -0.22447 -0.23822 -0.84891 -0.04501
4 4PX -0.09278 0.15891 -0.14400 -0.04300 -0.09132
5 4PY -0.02973 -0.01001 0.01894 0.38300 -0.04307
6 4PZ 0.06534 0.12976 -0.14643 0.04907 -0.03547
7 5PX -0.25383 0.50745 -0.41515 -0.06796 -0.24570
8 5PY 0.07828 -0.01838 0.04238 1.33836 -0.13172
9 5PZ 0.15845 0.36550 -0.49178 0.13823 -0.24404
10 6D 0 0.00628 0.01440 -0.02363 -0.00200 0.09145
11 6D+1 0.00168 -0.00053 -0.00180 -0.00787 0.02885
12 6D-1 0.00474 -0.00122 -0.00695 0.01490 0.09200
13 6D+2 0.01763 -0.00966 0.01057 -0.01590 -0.01873
14 6D-2 -0.00101 0.00654 -0.00035 -0.00401 0.00860
15 2 N 1S 0.07630 0.01543 -0.01739 -0.06466 0.02343
16 2S -0.08218 -0.01525 0.01596 0.10373 -0.09456
17 3S -0.99199 -0.22447 0.23822 0.84891 -0.04501
18 4PX -0.09278 -0.15891 -0.14400 -0.04300 0.09132
19 4PY -0.02973 0.01001 0.01894 0.38300 0.04307
20 4PZ -0.06534 0.12976 0.14643 -0.04907 -0.03547
21 5PX -0.25383 -0.50745 -0.41515 -0.06796 0.24570
22 5PY 0.07828 0.01838 0.04238 1.33836 0.13172
23 5PZ -0.15845 0.36550 0.49178 -0.13823 -0.24404
24 6D 0 -0.00628 0.01440 0.02363 0.00200 0.09145
25 6D+1 0.00168 0.00053 -0.00180 -0.00787 -0.02885
26 6D-1 0.00474 0.00122 -0.00695 0.01490 -0.09200
27 6D+2 -0.01763 -0.00966 -0.01057 0.01590 -0.01873
28 6D-2 0.00101 0.00654 0.00035 0.00401 0.00860
29 3 H 1S -0.02738 -0.03435 0.01031 -0.03168 0.84543
30 2S -0.68028 -0.85937 1.25215 -0.47706 -0.50458
31 3PX 0.00741 0.00549 -0.00214 -0.00841 -0.00041
32 3PY -0.00400 0.00651 -0.01082 0.02038 0.06279
33 3PZ 0.01959 0.01222 -0.02845 -0.00129 0.11518
34 4 H 1S -0.05092 0.02784 -0.01485 -0.07809 -0.24202
35 2S -0.90066 1.19495 -0.99134 -0.20555 0.25797
36 3PX -0.02649 0.02118 -0.01967 0.00831 0.02082
37 3PY -0.00444 -0.01230 0.00725 0.01092 -0.01137
38 3PZ -0.00637 0.00554 -0.00304 0.00551 -0.05044
39 5 H 1S 0.02738 -0.03435 -0.01031 0.03168 0.84543
40 2S 0.68028 -0.85937 -1.25215 0.47706 -0.50458
41 3PX 0.00741 -0.00549 -0.00214 -0.00841 0.00041
42 3PY -0.00400 -0.00651 -0.01082 0.02038 -0.06279
43 3PZ -0.01959 0.01222 0.02845 0.00129 0.11518
44 6 H 1S 0.05092 0.02784 0.01485 0.07809 -0.24202
45 2S 0.90066 1.19495 0.99134 0.20555 0.25797
46 3PX -0.02649 -0.02118 -0.01967 0.00831 -0.02082
47 3PY -0.00444 0.01230 0.00725 0.01092 0.01137
48 3PZ 0.00637 0.00554 0.00304 -0.00551 -0.05044
16 17 18 19 20
V V V V V
Eigenvalues -- 0.76840 0.84033 0.85914 0.93923 1.01390
1 1 N 1S 0.02928 0.02368 0.04058 -0.00083 0.04525
2 2S -0.12178 -0.18506 -0.32457 -0.01568 -0.12381
3 3S -0.03822 0.07349 0.67584 -0.55162 -0.76132
4 4PX 0.05284 0.19108 0.12199 -0.39431 -0.34630
5 4PY 0.02756 0.17370 0.19558 0.36579 -0.34955
6 4PZ 0.17737 -0.11713 -0.29528 0.19542 0.30877
7 5PX 0.20076 0.23313 -0.10697 0.79204 0.33323
8 5PY 0.03457 -0.34789 -0.33984 -0.51370 0.95135
9 5PZ 0.18434 0.11254 0.16353 -0.20841 -0.66566
10 6D 0 -0.08050 -0.00364 0.02600 0.04291 0.05907
11 6D+1 0.02339 0.05706 0.08679 -0.03985 0.04808
12 6D-1 -0.01186 0.01782 0.03761 -0.03066 0.00861
13 6D+2 0.05846 0.11185 -0.02101 0.03139 0.03936
14 6D-2 -0.09033 -0.01563 -0.02655 0.02272 0.03258
15 2 N 1S -0.02928 0.02368 -0.04058 -0.00083 -0.04525
16 2S 0.12178 -0.18506 0.32457 -0.01568 0.12381
17 3S 0.03822 0.07349 -0.67584 -0.55162 0.76132
18 4PX 0.05284 -0.19108 0.12199 0.39431 -0.34630
19 4PY 0.02756 -0.17370 0.19558 -0.36579 -0.34955
20 4PZ -0.17737 -0.11713 0.29528 0.19542 -0.30877
21 5PX 0.20076 -0.23313 -0.10697 -0.79204 0.33323
22 5PY 0.03457 0.34789 -0.33984 0.51370 0.95135
23 5PZ -0.18434 0.11254 -0.16353 -0.20841 0.66566
24 6D 0 0.08050 -0.00364 -0.02600 0.04291 -0.05907
25 6D+1 0.02339 -0.05706 0.08679 0.03985 0.04808
26 6D-1 -0.01186 -0.01782 0.03761 0.03066 0.00861
27 6D+2 -0.05846 0.11185 0.02101 0.03139 -0.03936
28 6D-2 0.09033 -0.01563 0.02655 0.02272 -0.03258
29 3 H 1S -0.34276 0.19339 0.58054 0.01699 0.45992
30 2S 0.25425 -0.08515 -0.59426 0.11765 -0.39475
31 3PX 0.03365 0.11709 0.10389 -0.04562 0.05691
32 3PY -0.03664 -0.01163 0.09081 -0.05350 -0.11870
33 3PZ -0.06337 0.05203 0.17382 -0.08174 0.06935
34 4 H 1S 0.76700 0.74074 0.29074 0.09879 0.13685
35 2S -0.51352 -0.46217 -0.25525 0.31740 -0.00481
36 3PX -0.12948 -0.13936 -0.08773 0.16249 0.01500
37 3PY 0.09394 -0.01584 0.03341 -0.15941 -0.04398
38 3PZ 0.01483 -0.07281 -0.12374 0.05598 -0.07985
39 5 H 1S 0.34276 0.19339 -0.58054 0.01699 -0.45992
40 2S -0.25425 -0.08515 0.59426 0.11765 0.39475
41 3PX 0.03365 -0.11709 0.10389 0.04562 0.05691
42 3PY -0.03664 0.01163 0.09081 0.05350 -0.11870
43 3PZ 0.06337 0.05203 -0.17382 -0.08174 -0.06935
44 6 H 1S -0.76700 0.74074 -0.29074 0.09879 -0.13685
45 2S 0.51352 -0.46217 0.25525 0.31740 0.00481
46 3PX -0.12948 0.13936 -0.08773 -0.16249 0.01500
47 3PY 0.09394 0.01584 0.03341 0.15941 -0.04398
48 3PZ -0.01483 -0.07281 0.12374 0.05598 0.07985
21 22 23 24 25
V V V V V
Eigenvalues -- 1.03728 1.06631 1.10073 1.12224 1.33027
1 1 N 1S 0.02860 -0.00933 0.00434 -0.00343 -0.00109
2 2S -0.17756 0.03326 -0.01873 0.01449 -0.45482
3 3S 0.31584 0.13232 -0.35796 -0.14727 0.86266
4 4PX -0.34094 -0.19924 0.38609 -0.34358 -0.10991
5 4PY -0.43303 0.04111 -0.51849 -0.24441 -0.05017
6 4PZ 0.17723 -0.57729 -0.08518 -0.39539 0.00958
7 5PX 0.82157 0.60304 -0.64587 0.73456 -0.06113
8 5PY 0.47657 0.06938 1.61743 0.57992 0.27742
9 5PZ 0.01007 0.91913 0.22527 1.19661 0.08970
10 6D 0 -0.05103 0.05328 0.02743 0.06493 0.11751
11 6D+1 0.03837 -0.00232 0.00563 -0.02457 0.04477
12 6D-1 0.02746 0.07480 0.00566 0.04504 -0.20771
13 6D+2 -0.02956 -0.04000 0.11827 0.01232 -0.01676
14 6D-2 0.00231 0.03320 -0.02246 0.00640 -0.01239
15 2 N 1S 0.02860 -0.00933 -0.00434 0.00343 -0.00109
16 2S -0.17756 0.03326 0.01873 -0.01449 -0.45482
17 3S 0.31584 0.13232 0.35796 0.14727 0.86266
18 4PX 0.34094 0.19924 0.38609 -0.34358 0.10991
19 4PY 0.43303 -0.04111 -0.51849 -0.24441 0.05017
20 4PZ 0.17723 -0.57729 0.08518 0.39539 0.00958
21 5PX -0.82157 -0.60304 -0.64587 0.73456 0.06113
22 5PY -0.47657 -0.06938 1.61743 0.57992 -0.27742
23 5PZ 0.01007 0.91913 -0.22527 -1.19661 0.08970
24 6D 0 -0.05103 0.05328 -0.02743 -0.06493 0.11751
25 6D+1 -0.03837 0.00232 0.00563 -0.02457 -0.04477
26 6D-1 -0.02746 -0.07480 0.00566 0.04504 0.20771
27 6D+2 -0.02956 -0.04000 -0.11827 -0.01232 -0.01676
28 6D-2 0.00231 0.03320 0.02246 -0.00640 -0.01239
29 3 H 1S 0.00434 -0.15471 -0.10572 -0.28038 -0.12295
30 2S -0.19366 -0.70017 -0.28767 -0.82996 -0.21030
31 3PX 0.09807 0.04660 0.01888 -0.00764 0.06579
32 3PY 0.13351 0.07636 0.02092 0.12142 -0.33653
33 3PZ 0.05491 0.21032 0.06308 0.19674 0.19174
34 4 H 1S 0.40270 -0.04716 -0.10416 0.15545 -0.15675
35 2S -0.08984 0.63890 -0.75697 0.52298 -0.14944
36 3PX -0.02504 0.14832 -0.23366 0.14437 0.06368
37 3PY -0.08603 -0.08026 -0.05715 0.01150 0.15726
38 3PZ -0.00394 0.04358 -0.01854 0.10491 -0.27103
39 5 H 1S 0.00434 -0.15471 0.10572 0.28038 -0.12295
40 2S -0.19366 -0.70017 0.28767 0.82996 -0.21030
41 3PX -0.09807 -0.04660 0.01888 -0.00764 -0.06579
42 3PY -0.13351 -0.07636 0.02092 0.12142 0.33653
43 3PZ 0.05491 0.21032 -0.06308 -0.19674 0.19174
44 6 H 1S 0.40270 -0.04716 0.10416 -0.15545 -0.15675
45 2S -0.08984 0.63890 0.75697 -0.52298 -0.14944
46 3PX 0.02504 -0.14832 -0.23366 0.14437 -0.06368
47 3PY 0.08603 0.08026 -0.05715 0.01150 -0.15726
48 3PZ -0.00394 0.04358 0.01854 -0.10491 -0.27103
26 27 28 29 30
V V V V V
Eigenvalues -- 1.33119 1.37529 1.47534 1.72825 1.74065
1 1 N 1S -0.00701 -0.00078 -0.01255 0.00140 -0.01544
2 2S -0.34517 -0.90543 -0.74550 0.19572 -0.33437
3 3S 1.03977 1.54627 1.94212 -0.19384 0.80110
4 4PX 0.04955 0.04305 -0.10807 -0.06321 0.11141
5 4PY -0.00085 0.01829 0.14408 -0.09671 0.04987
6 4PZ 0.06553 -0.00023 0.06686 0.12088 -0.03083
7 5PX -0.17067 -0.13876 0.13913 0.17614 -0.63840
8 5PY -0.52524 0.22746 -0.73417 -0.58498 0.28014
9 5PZ -0.42299 0.05171 -0.15161 -0.41716 0.25451
10 6D 0 0.05611 0.05268 -0.04229 -0.00892 -0.04026
11 6D+1 -0.11175 -0.10036 -0.13794 -0.03755 0.08112
12 6D-1 -0.00828 0.03499 0.02098 0.12578 -0.09688
13 6D+2 -0.02120 0.11396 0.02668 0.01198 -0.01351
14 6D-2 -0.18714 -0.00629 0.17870 -0.09588 0.09716
15 2 N 1S 0.00701 -0.00078 0.01255 -0.00140 -0.01544
16 2S 0.34517 -0.90543 0.74550 -0.19572 -0.33437
17 3S -1.03977 1.54627 -1.94212 0.19384 0.80110
18 4PX 0.04955 -0.04305 -0.10807 -0.06321 -0.11141
19 4PY -0.00085 -0.01829 0.14408 -0.09671 -0.04987
20 4PZ -0.06553 -0.00023 -0.06686 -0.12088 -0.03083
21 5PX -0.17067 0.13876 0.13913 0.17614 0.63840
22 5PY -0.52524 -0.22746 -0.73417 -0.58498 -0.28014
23 5PZ 0.42299 0.05171 0.15161 0.41716 0.25451
24 6D 0 -0.05611 0.05268 0.04229 0.00892 -0.04026
25 6D+1 -0.11175 0.10036 -0.13794 -0.03755 -0.08112
26 6D-1 -0.00828 -0.03499 0.02098 0.12578 0.09688
27 6D+2 0.02120 0.11396 -0.02668 -0.01198 -0.01351
28 6D-2 0.18714 -0.00629 -0.17870 0.09588 0.09716
29 3 H 1S 0.13364 -0.20188 -0.08558 0.28986 -0.25555
30 2S 0.08383 -0.27812 -0.16654 0.13354 -0.07103
31 3PX -0.37530 -0.22641 -0.01971 -0.23268 0.04778
32 3PY -0.08590 0.03245 0.13290 0.60634 0.18314
33 3PZ 0.18192 0.16351 0.05648 -0.24581 -0.09837
34 4 H 1S -0.12849 -0.18554 -0.12274 0.17091 -0.42319
35 2S -0.20171 -0.42173 -0.00684 0.10331 -0.14496
36 3PX -0.03180 -0.20357 -0.24662 -0.00737 -0.11782
37 3PY 0.31188 -0.06553 -0.21549 0.01924 -0.49442
38 3PZ 0.11287 0.24732 0.27674 -0.06785 -0.38618
39 5 H 1S -0.13364 -0.20188 0.08558 -0.28986 -0.25555
40 2S -0.08383 -0.27812 0.16654 -0.13354 -0.07103
41 3PX -0.37530 0.22641 -0.01971 -0.23268 -0.04778
42 3PY -0.08590 -0.03245 0.13290 0.60634 -0.18314
43 3PZ -0.18192 0.16351 -0.05648 0.24581 -0.09837
44 6 H 1S 0.12849 -0.18554 0.12274 -0.17091 -0.42319
45 2S 0.20171 -0.42173 0.00684 -0.10331 -0.14496
46 3PX -0.03180 0.20357 -0.24662 -0.00737 0.11782
47 3PY 0.31188 0.06553 -0.21549 0.01924 0.49442
48 3PZ -0.11287 0.24732 -0.27674 0.06785 -0.38618
31 32 33 34 35
V V V V V
Eigenvalues -- 1.87330 1.93855 2.01189 2.15574 2.20678
1 1 N 1S 0.01356 -0.00559 -0.00138 -0.07166 0.00106
2 2S 0.58709 -0.22849 0.56878 -0.83475 0.06432
3 3S -0.88183 0.37492 -0.37866 3.17365 -0.08182
4 4PX -0.00617 -0.04955 0.01442 -0.03577 0.16619
5 4PY -0.10267 0.06042 -0.13010 -0.07711 0.22833
6 4PZ 0.01397 -0.07196 0.02617 0.00571 0.25153
7 5PX 0.88358 0.35722 -0.28438 -0.25593 -0.14053
8 5PY 0.00874 0.29910 0.40232 -1.47988 -0.38236
9 5PZ 0.02774 0.84470 -0.34188 0.63180 -0.12946
10 6D 0 -0.02729 -0.05443 0.08928 -0.03776 -0.09109
11 6D+1 -0.09801 0.05001 -0.05325 -0.05519 -0.06718
12 6D-1 -0.07845 -0.03079 -0.20474 -0.02025 -0.39237
13 6D+2 0.01514 0.03761 -0.02557 -0.01255 -0.00490
14 6D-2 0.00410 0.06678 0.12491 0.29100 -0.05055
15 2 N 1S 0.01356 0.00559 -0.00138 0.07166 0.00106
16 2S 0.58709 0.22849 0.56878 0.83475 0.06432
17 3S -0.88183 -0.37492 -0.37866 -3.17365 -0.08182
18 4PX 0.00617 -0.04955 -0.01442 -0.03577 -0.16619
19 4PY 0.10267 0.06042 0.13010 -0.07711 -0.22833
20 4PZ 0.01397 0.07196 0.02617 -0.00571 0.25153
21 5PX -0.88358 0.35722 0.28438 -0.25593 0.14053
22 5PY -0.00874 0.29910 -0.40232 -1.47988 0.38236
23 5PZ 0.02774 -0.84470 -0.34188 -0.63180 -0.12946
24 6D 0 -0.02729 0.05443 0.08928 0.03776 -0.09109
25 6D+1 0.09801 0.05001 0.05325 -0.05519 0.06718
26 6D-1 0.07845 -0.03079 0.20474 -0.02025 0.39237
27 6D+2 0.01514 -0.03761 -0.02557 0.01255 -0.00490
28 6D-2 0.00410 -0.06678 0.12491 -0.29100 -0.05055
29 3 H 1S 0.11468 -0.48970 0.22692 -0.54511 0.17256
30 2S 0.01338 -0.22822 0.08995 -0.04413 -0.12130
31 3PX -0.62669 -0.44818 0.22132 0.16145 0.14380
32 3PY -0.00440 -0.07831 -0.32099 0.24263 0.50402
33 3PZ 0.21334 0.12197 0.16589 -0.09770 0.31858
34 4 H 1S 0.56459 0.10032 -0.08599 -0.36036 -0.05239
35 2S 0.18646 0.09110 -0.03125 -0.08591 0.09846
36 3PX 0.00203 -0.00666 -0.28497 0.10847 0.16684
37 3PY -0.12646 -0.33471 -0.34599 0.61060 0.09571
38 3PZ -0.22485 -0.53650 0.33947 -0.34887 0.11259
39 5 H 1S 0.11468 0.48970 0.22692 0.54511 0.17256
40 2S 0.01338 0.22822 0.08995 0.04413 -0.12130
41 3PX 0.62669 -0.44818 -0.22132 0.16145 -0.14380
42 3PY 0.00440 -0.07831 0.32099 0.24263 -0.50402
43 3PZ 0.21334 -0.12197 0.16589 0.09770 0.31858
44 6 H 1S 0.56459 -0.10032 -0.08599 0.36036 -0.05239
45 2S 0.18646 -0.09110 -0.03125 0.08591 0.09846
46 3PX -0.00203 -0.00666 0.28497 0.10847 -0.16684
47 3PY 0.12646 -0.33471 0.34599 0.61060 -0.09571
48 3PZ -0.22485 0.53650 0.33947 0.34887 0.11259
36 37 38 39 40
V V V V V
Eigenvalues -- 2.26231 2.30366 2.35517 2.42565 2.57017
1 1 N 1S -0.03821 -0.00314 -0.00565 0.00096 -0.03843
2 2S -1.06054 -0.07072 0.26573 -0.08418 -0.02071
3 3S 2.20582 -0.03805 -0.04631 0.42406 1.13619
4 4PX 0.19609 0.40898 0.25423 -0.00115 -0.28123
5 4PY -0.07053 -0.27368 0.07106 0.31509 0.06444
6 4PZ 0.04124 0.14139 0.45591 0.20703 0.02113
7 5PX -0.26421 -0.24528 0.04710 -0.05389 -0.26677
8 5PY -0.71969 0.33100 0.04839 0.09941 0.03288
9 5PZ 0.23045 -0.01686 0.04565 -0.00013 0.54917
10 6D 0 -0.00143 -0.13562 -0.19447 -0.41122 0.13615
11 6D+1 0.17718 0.10261 -0.17120 0.05287 -0.37546
12 6D-1 0.03406 0.14697 -0.08907 0.30269 -0.13167
13 6D+2 0.00537 0.29644 0.09230 -0.33275 -0.17985
14 6D-2 -0.35723 -0.04607 0.05084 0.00538 -0.43188
15 2 N 1S 0.03821 -0.00314 0.00565 0.00096 0.03843
16 2S 1.06054 -0.07072 -0.26573 -0.08418 0.02071
17 3S -2.20582 -0.03805 0.04631 0.42406 -1.13619
18 4PX 0.19609 -0.40898 0.25423 0.00115 -0.28123
19 4PY -0.07053 0.27368 0.07106 -0.31509 0.06444
20 4PZ -0.04124 0.14139 -0.45591 0.20703 -0.02113
21 5PX -0.26421 0.24528 0.04710 0.05389 -0.26677
22 5PY -0.71969 -0.33100 0.04839 -0.09941 0.03288
23 5PZ -0.23045 -0.01686 -0.04565 -0.00013 -0.54917
24 6D 0 0.00143 -0.13562 0.19447 -0.41122 -0.13615
25 6D+1 0.17718 -0.10261 -0.17120 -0.05287 -0.37546
26 6D-1 0.03406 -0.14697 -0.08907 -0.30269 -0.13167
27 6D+2 -0.00537 0.29644 -0.09230 -0.33275 0.17985
28 6D-2 0.35723 -0.04607 -0.05084 0.00538 0.43188
29 3 H 1S -0.32363 -0.00518 -0.09072 -0.14466 -0.38407
30 2S -0.06964 -0.08883 -0.31155 -0.13228 -0.16149
31 3PX 0.14640 0.00006 0.16371 0.04516 0.46404
32 3PY 0.10595 -0.19612 0.27593 -0.30702 0.10082
33 3PZ -0.13248 0.18687 0.62822 0.47687 0.02254
34 4 H 1S -0.39916 -0.10004 0.06115 -0.10664 -0.40543
35 2S 0.06518 0.20095 0.17292 -0.05617 -0.21360
36 3PX 0.38451 0.55750 0.33554 -0.11238 -0.43135
37 3PY -0.21541 -0.25333 -0.05706 -0.09945 -0.14194
38 3PZ 0.06047 0.08279 -0.09465 -0.07198 -0.41863
39 5 H 1S 0.32363 -0.00518 0.09072 -0.14466 0.38407
40 2S 0.06964 -0.08883 0.31155 -0.13228 0.16149
41 3PX 0.14640 -0.00006 0.16371 -0.04516 0.46404
42 3PY 0.10595 0.19612 0.27593 0.30702 0.10082
43 3PZ 0.13248 0.18687 -0.62822 0.47687 -0.02254
44 6 H 1S 0.39916 -0.10004 -0.06115 -0.10664 0.40543
45 2S -0.06518 0.20095 -0.17292 -0.05617 0.21360
46 3PX 0.38451 -0.55750 0.33554 0.11238 -0.43135
47 3PY -0.21541 0.25333 -0.05706 0.09945 -0.14194
48 3PZ -0.06047 0.08279 0.09465 -0.07198 0.41863
41 42 43 44 45
V V V V V
Eigenvalues -- 2.69157 2.79297 2.97782 3.04667 3.09726
1 1 N 1S -0.03069 -0.07475 -0.00677 -0.05740 -0.04665
2 2S 0.22638 -0.09200 0.02427 -0.10600 0.37251
3 3S 0.65612 2.36981 0.09859 1.52611 1.17836
4 4PX -0.16054 -0.18272 -0.23325 -0.14016 -0.16750
5 4PY 0.04598 0.04698 0.05715 -0.06633 0.17949
6 4PZ 0.17340 0.21413 -0.10938 0.02478 0.33969
7 5PX -0.55679 -0.06700 -0.31139 -0.35172 0.01802
8 5PY 0.18165 -0.85955 -0.19210 -0.45947 0.35758
9 5PZ 0.21309 0.23086 -0.29856 -0.25190 0.41349
10 6D 0 -0.03235 -0.01559 -0.34778 -0.58175 0.39227
11 6D+1 -0.44821 0.64927 0.47785 0.05773 0.57008
12 6D-1 0.26860 -0.24548 -0.16286 0.67039 0.27360
13 6D+2 0.39082 -0.29703 0.34036 -0.26334 0.19460
14 6D-2 0.22314 -0.05818 0.54547 -0.12528 -0.31922
15 2 N 1S -0.03069 0.07475 -0.00677 0.05740 -0.04665
16 2S 0.22638 0.09200 0.02427 0.10600 0.37251
17 3S 0.65612 -2.36981 0.09859 -1.52611 1.17836
18 4PX 0.16054 -0.18272 0.23325 -0.14016 0.16750
19 4PY -0.04598 0.04698 -0.05715 -0.06633 -0.17949
20 4PZ 0.17340 -0.21413 -0.10938 -0.02478 0.33969
21 5PX 0.55679 -0.06700 0.31139 -0.35172 -0.01802
22 5PY -0.18165 -0.85955 0.19210 -0.45947 -0.35758
23 5PZ 0.21309 -0.23086 -0.29856 0.25190 0.41349
24 6D 0 -0.03235 0.01559 -0.34778 0.58175 0.39227
25 6D+1 0.44821 0.64927 -0.47785 0.05773 -0.57008
26 6D-1 -0.26860 -0.24548 0.16286 0.67039 -0.27360
27 6D+2 0.39082 0.29703 0.34036 0.26334 0.19460
28 6D-2 0.22314 0.05818 0.54547 0.12528 -0.31922
29 3 H 1S -0.32573 -0.57283 0.25939 -0.12732 -1.02195
30 2S -0.11404 -0.16682 0.12620 0.08313 -0.27514
31 3PX 0.37607 -0.09132 -0.33051 0.08506 0.07636
32 3PY 0.05416 0.39526 -0.02462 -0.29552 0.37174
33 3PZ 0.26379 0.40734 -0.06922 0.21929 0.72683
34 4 H 1S -0.49870 -0.50263 -0.43178 -0.54820 -0.54177
35 2S -0.13566 -0.08991 -0.14426 -0.20681 -0.09498
36 3PX -0.19584 -0.46689 -0.27808 -0.28802 -0.51319
37 3PY 0.25392 0.13618 0.47988 0.13068 0.03176
38 3PZ -0.46436 0.18473 0.15678 -0.14790 -0.01099
39 5 H 1S -0.32573 0.57283 0.25939 0.12732 -1.02195
40 2S -0.11404 0.16682 0.12620 -0.08313 -0.27514
41 3PX -0.37607 -0.09132 0.33051 0.08506 -0.07636
42 3PY -0.05416 0.39526 0.02462 -0.29552 -0.37174
43 3PZ 0.26379 -0.40734 -0.06922 -0.21929 0.72683
44 6 H 1S -0.49870 0.50263 -0.43178 0.54820 -0.54177
45 2S -0.13566 0.08991 -0.14426 0.20681 -0.09498
46 3PX 0.19584 -0.46689 0.27808 -0.28802 0.51319
47 3PY -0.25392 0.13618 -0.47988 0.13068 -0.03176
48 3PZ -0.46436 -0.18473 0.15678 0.14790 -0.01099
46 47 48
V V V
Eigenvalues -- 3.27896 3.29739 3.44988
1 1 N 1S 0.00757 0.01087 0.00681
2 2S -0.06334 0.32406 0.03350
3 3S -0.22887 0.06013 -0.05869
4 4PX 0.43291 -0.18764 -0.39973
5 4PY 0.01671 0.39930 0.00088
6 4PZ 0.35036 0.19189 -0.37526
7 5PX 0.65460 -0.32817 -0.65397
8 5PY -0.14015 1.07688 -0.09355
9 5PZ 0.43045 0.32942 -0.79199
10 6D 0 0.59860 0.45128 -0.72021
11 6D+1 0.03554 0.26309 0.03046
12 6D-1 0.28546 0.39340 -0.49789
13 6D+2 -0.40182 0.84646 0.59657
14 6D-2 0.67332 -0.12390 -0.30806
15 2 N 1S 0.00757 -0.01087 -0.00681
16 2S -0.06334 -0.32406 -0.03350
17 3S -0.22887 -0.06013 0.05869
18 4PX -0.43291 -0.18764 -0.39973
19 4PY -0.01671 0.39930 0.00088
20 4PZ 0.35036 -0.19189 0.37526
21 5PX -0.65460 -0.32817 -0.65397
22 5PY 0.14015 1.07688 -0.09355
23 5PZ 0.43045 -0.32942 0.79199
24 6D 0 0.59860 -0.45128 0.72021
25 6D+1 -0.03554 0.26309 0.03046
26 6D-1 -0.28546 0.39340 -0.49789
27 6D+2 -0.40182 -0.84646 -0.59657
28 6D-2 0.67332 0.12390 0.30806
29 3 H 1S -0.69289 -0.71513 0.99116
30 2S -0.19605 -0.25715 0.33947
31 3PX 0.03172 0.17467 -0.17760
32 3PY 0.26532 0.13216 -0.18720
33 3PZ 0.50054 0.50575 -0.62430
34 4 H 1S 0.98760 -0.68708 -0.96444
35 2S 0.26368 -0.28601 -0.31907
36 3PX 0.74109 -0.47643 -0.62734
37 3PY -0.01480 0.20492 0.28984
38 3PZ 0.18497 -0.15078 -0.10267
39 5 H 1S -0.69289 0.71513 -0.99116
40 2S -0.19605 0.25715 -0.33947
41 3PX -0.03172 0.17467 -0.17760
42 3PY -0.26532 0.13216 -0.18720
43 3PZ 0.50054 -0.50575 0.62430
44 6 H 1S 0.98760 0.68708 0.96444
45 2S 0.26368 0.28601 0.31907
46 3PX -0.74109 -0.47643 -0.62734
47 3PY 0.01480 0.20492 0.28984
48 3PZ 0.18497 0.15078 0.10267
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.03598
2 2S -0.07238 0.19047
3 3S -0.08234 0.16767 0.17183
4 4PX -0.01354 0.03035 0.08656 0.25807
5 4PY -0.00890 0.01923 0.02816 0.02414 0.18886
6 4PZ 0.01514 -0.03584 -0.08941 -0.05024 -0.02562
7 5PX -0.01845 0.04388 0.08457 0.16861 0.03263
8 5PY -0.00738 0.02009 0.03400 0.03612 0.10846
9 5PZ 0.01883 -0.04632 -0.08651 -0.07284 -0.03877
10 6D 0 0.00085 -0.00155 -0.00189 0.00549 0.00718
11 6D+1 -0.00065 0.00175 0.00347 0.00558 0.00221
12 6D-1 -0.00010 0.00055 0.00130 0.00360 0.00574
13 6D+2 0.00122 -0.00184 -0.00280 -0.00899 0.01232
14 6D-2 0.00039 -0.00119 -0.00134 -0.00038 -0.00370
15 2 N 1S 0.00243 -0.00294 0.00129 -0.00052 0.02441
16 2S -0.00294 0.00115 -0.00445 -0.00124 -0.05330
17 3S 0.00129 -0.00445 -0.00345 0.01276 -0.03996
18 4PX 0.00052 0.00124 -0.01276 -0.00852 -0.00294
19 4PY -0.02441 0.05330 0.03996 -0.00294 -0.16067
20 4PZ -0.00225 0.00522 0.00644 -0.00103 -0.00650
21 5PX 0.00010 0.00135 -0.00905 -0.01700 -0.00965
22 5PY -0.01117 0.02633 0.02055 -0.00081 -0.08938
23 5PZ -0.00486 0.01227 0.01146 -0.00389 -0.01291
24 6D 0 0.00194 -0.00383 -0.00208 0.00172 0.00627
25 6D+1 -0.00021 0.00046 0.00014 0.00002 -0.00115
26 6D-1 -0.00014 0.00010 -0.00264 -0.00291 -0.00555
27 6D+2 0.00407 -0.00818 -0.00751 -0.00170 0.01018
28 6D-2 -0.00105 0.00238 0.00441 0.00975 -0.00195
29 3 H 1S -0.03214 0.06492 0.03078 0.04414 0.06125
30 2S 0.00005 -0.00018 -0.00667 0.01884 0.01937
31 3PX 0.00147 -0.00257 0.00153 0.00993 -0.00095
32 3PY 0.00208 -0.00391 -0.00172 -0.00098 0.00250
33 3PZ 0.00660 -0.01244 -0.00957 -0.00565 -0.00775
34 4 H 1S -0.03332 0.06998 0.02924 -0.17447 0.04651
35 2S -0.00033 0.00178 -0.00646 -0.05201 0.01646
36 3PX -0.00682 0.01303 0.00942 -0.01142 0.00647
37 3PY 0.00130 -0.00246 -0.00075 0.00677 0.00321
38 3PZ -0.00132 0.00227 -0.00180 -0.00864 0.00076
39 5 H 1S 0.00231 -0.00749 0.00525 0.01668 0.03443
40 2S -0.00096 0.00248 0.01086 0.01435 0.02077
41 3PX 0.00004 -0.00012 -0.00070 -0.00098 0.00032
42 3PY 0.00001 -0.00012 -0.00053 -0.00067 -0.00403
43 3PZ -0.00046 0.00144 0.00116 -0.00012 -0.00238
44 6 H 1S 0.00801 -0.01854 -0.03456 -0.02792 0.01808
45 2S 0.00285 -0.00556 -0.01109 -0.01442 0.01491
46 3PX -0.00040 0.00109 0.00178 -0.00052 -0.00155
47 3PY -0.00015 0.00043 0.00020 0.00064 -0.00370
48 3PZ 0.00011 -0.00033 -0.00058 -0.00053 0.00015
6 7 8 9 10
6 4PZ 0.26314
7 5PX -0.07382 0.12017
8 5PY -0.04710 0.03789 0.06778
9 5PZ 0.17614 -0.07700 -0.04660 0.12823
10 6D 0 0.01032 0.00219 0.00306 0.00507 0.00099
11 6D+1 -0.00480 0.00439 0.00213 -0.00413 0.00000
12 6D-1 -0.00021 0.00270 0.00316 -0.00079 0.00035
13 6D+2 -0.00150 -0.00474 0.00623 -0.00073 0.00025
14 6D-2 0.00359 -0.00067 -0.00255 0.00270 0.00007
15 2 N 1S -0.00225 -0.00010 0.01117 -0.00486 0.00194
16 2S 0.00522 -0.00135 -0.02633 0.01227 -0.00383
17 3S 0.00644 0.00905 -0.02055 0.01146 -0.00208
18 4PX 0.00103 -0.01700 -0.00081 0.00389 -0.00172
19 4PY 0.00650 -0.00965 -0.08938 0.01291 -0.00627
20 4PZ -0.00835 0.00027 0.00416 -0.01682 -0.00122
21 5PX -0.00027 -0.01835 -0.00493 0.00194 -0.00159
22 5PY -0.00416 -0.00493 -0.04809 0.00130 -0.00392
23 5PZ -0.01682 -0.00194 -0.00130 -0.01744 -0.00181
24 6D 0 -0.00122 0.00159 0.00392 -0.00181 0.00029
25 6D+1 0.00018 -0.00028 -0.00054 0.00002 -0.00006
26 6D-1 0.01024 -0.00378 -0.00440 0.00729 0.00018
27 6D+2 0.00082 -0.00170 0.00528 0.00080 0.00041
28 6D-2 -0.00261 0.00638 -0.00006 -0.00322 0.00006
29 3 H 1S 0.16997 0.01328 0.01840 0.08824 0.01140
30 2S 0.05759 0.00489 0.00507 0.03207 0.00410
31 3PX -0.00842 0.00696 0.00101 -0.00632 -0.00014
32 3PY -0.00859 0.00045 0.00217 -0.00498 -0.00030
33 3PZ -0.00953 -0.00381 -0.00383 -0.00318 -0.00083
34 4 H 1S -0.04086 -0.09096 0.02037 -0.01184 -0.00547
35 2S -0.01563 -0.02861 0.00761 -0.00401 -0.00159
36 3PX -0.00527 -0.00440 0.00365 -0.00349 -0.00040
37 3PY 0.00060 0.00396 0.00213 -0.00068 0.00035
38 3PZ 0.01002 -0.00644 -0.00123 0.00719 0.00025
39 5 H 1S -0.02977 0.02049 0.03002 -0.03088 -0.00048
40 2S -0.02282 0.01504 0.01668 -0.02130 0.00008
41 3PX -0.00045 -0.00085 0.00051 -0.00033 -0.00015
42 3PY 0.00155 -0.00074 -0.00211 0.00107 -0.00016
43 3PZ -0.00043 -0.00055 -0.00187 0.00018 0.00001
44 6 H 1S 0.01534 -0.02698 0.00758 0.01976 -0.00108
45 2S 0.00494 -0.01143 0.00651 0.00598 0.00013
46 3PX -0.00016 0.00009 -0.00110 -0.00065 0.00013
47 3PY -0.00083 0.00002 -0.00185 -0.00012 -0.00024
48 3PZ -0.00105 -0.00046 0.00054 -0.00083 -0.00016
11 12 13 14 15
11 6D+1 0.00019
12 6D-1 0.00012 0.00060
13 6D+2 -0.00006 0.00020 0.00139
14 6D-2 -0.00009 0.00003 -0.00033 0.00049
15 2 N 1S 0.00021 0.00014 0.00407 -0.00105 1.03598
16 2S -0.00046 -0.00010 -0.00818 0.00238 -0.07238
17 3S -0.00014 0.00264 -0.00751 0.00441 -0.08234
18 4PX 0.00002 -0.00291 0.00170 -0.00975 0.01354
19 4PY -0.00115 -0.00555 -0.01018 0.00195 0.00890
20 4PZ -0.00018 -0.01024 0.00082 -0.00261 0.01514
21 5PX -0.00028 -0.00378 0.00170 -0.00638 0.01845
22 5PY -0.00054 -0.00440 -0.00528 0.00006 0.00738
23 5PZ -0.00002 -0.00729 0.00080 -0.00322 0.01883
24 6D 0 0.00006 -0.00018 0.00041 0.00006 0.00085
25 6D+1 -0.00001 -0.00023 -0.00002 -0.00020 0.00065
26 6D-1 -0.00023 -0.00018 -0.00030 0.00008 0.00010
27 6D+2 0.00002 0.00030 0.00087 -0.00050 0.00122
28 6D-2 0.00020 -0.00008 -0.00050 -0.00001 0.00039
29 3 H 1S -0.00089 0.00389 0.00006 0.00153 0.00231
30 2S -0.00030 0.00183 -0.00014 0.00096 -0.00096
31 3PX 0.00028 0.00005 -0.00038 -0.00003 -0.00004
32 3PY 0.00011 0.00009 0.00031 -0.00011 -0.00001
33 3PZ -0.00006 -0.00029 -0.00008 0.00004 -0.00046
34 4 H 1S -0.00201 -0.00154 0.01025 -0.00287 0.00801
35 2S -0.00058 -0.00043 0.00348 -0.00113 0.00285
36 3PX -0.00005 0.00002 0.00081 -0.00021 0.00040
37 3PY 0.00013 0.00014 -0.00004 -0.00006 0.00015
38 3PZ -0.00028 -0.00001 0.00030 0.00007 0.00011
39 5 H 1S 0.00070 -0.00517 0.00020 0.00027 -0.03214
40 2S 0.00064 -0.00142 0.00087 -0.00009 0.00005
41 3PX -0.00001 -0.00035 0.00004 -0.00041 -0.00147
42 3PY -0.00007 -0.00044 -0.00034 0.00011 -0.00208
43 3PZ 0.00001 0.00027 0.00016 -0.00016 0.00660
44 6 H 1S -0.00041 0.00116 0.00116 -0.00653 -0.03332
45 2S -0.00016 0.00068 0.00167 -0.00213 -0.00033
46 3PX -0.00003 -0.00021 0.00020 0.00043 0.00682
47 3PY 0.00001 -0.00010 -0.00030 -0.00019 -0.00130
48 3PZ 0.00000 -0.00041 0.00002 -0.00036 -0.00132
16 17 18 19 20
16 2S 0.19047
17 3S 0.16767 0.17183
18 4PX -0.03035 -0.08656 0.25807
19 4PY -0.01923 -0.02816 0.02414 0.18886
20 4PZ -0.03584 -0.08941 0.05024 0.02562 0.26314
21 5PX -0.04388 -0.08457 0.16861 0.03263 0.07382
22 5PY -0.02009 -0.03400 0.03612 0.10846 0.04710
23 5PZ -0.04632 -0.08651 0.07284 0.03877 0.17614
24 6D 0 -0.00155 -0.00189 -0.00549 -0.00718 0.01032
25 6D+1 -0.00175 -0.00347 0.00558 0.00221 0.00480
26 6D-1 -0.00055 -0.00130 0.00360 0.00574 0.00021
27 6D+2 -0.00184 -0.00280 0.00899 -0.01232 -0.00150
28 6D-2 -0.00119 -0.00134 0.00038 0.00370 0.00359
29 3 H 1S -0.00749 0.00525 -0.01668 -0.03443 -0.02977
30 2S 0.00248 0.01086 -0.01435 -0.02077 -0.02282
31 3PX 0.00012 0.00070 -0.00098 0.00032 0.00045
32 3PY 0.00012 0.00053 -0.00067 -0.00403 -0.00155
33 3PZ 0.00144 0.00116 0.00012 0.00238 -0.00043
34 4 H 1S -0.01854 -0.03456 0.02792 -0.01808 0.01534
35 2S -0.00556 -0.01109 0.01442 -0.01491 0.00494
36 3PX -0.00109 -0.00178 -0.00052 -0.00155 0.00016
37 3PY -0.00043 -0.00020 0.00064 -0.00370 0.00083
38 3PZ -0.00033 -0.00058 0.00053 -0.00015 -0.00105
39 5 H 1S 0.06492 0.03078 -0.04414 -0.06125 0.16997
40 2S -0.00018 -0.00667 -0.01884 -0.01937 0.05759
41 3PX 0.00257 -0.00153 0.00993 -0.00095 0.00842
42 3PY 0.00391 0.00172 -0.00098 0.00250 0.00859
43 3PZ -0.01244 -0.00957 0.00565 0.00775 -0.00953
44 6 H 1S 0.06998 0.02924 0.17447 -0.04651 -0.04086
45 2S 0.00178 -0.00646 0.05201 -0.01646 -0.01563
46 3PX -0.01303 -0.00942 -0.01142 0.00647 0.00527
47 3PY 0.00246 0.00075 0.00677 0.00321 -0.00060
48 3PZ 0.00227 -0.00180 0.00864 -0.00076 0.01002
21 22 23 24 25
21 5PX 0.12017
22 5PY 0.03789 0.06778
23 5PZ 0.07700 0.04660 0.12823
24 6D 0 -0.00219 -0.00306 0.00507 0.00099
25 6D+1 0.00439 0.00213 0.00413 0.00000 0.00019
26 6D-1 0.00270 0.00316 0.00079 -0.00035 0.00012
27 6D+2 0.00474 -0.00623 -0.00073 0.00025 0.00006
28 6D-2 0.00067 0.00255 0.00270 0.00007 0.00009
29 3 H 1S -0.02049 -0.03002 -0.03088 -0.00048 -0.00070
30 2S -0.01504 -0.01668 -0.02130 0.00008 -0.00064
31 3PX -0.00085 0.00051 0.00033 0.00015 -0.00001
32 3PY -0.00074 -0.00211 -0.00107 0.00016 -0.00007
33 3PZ 0.00055 0.00187 0.00018 0.00001 -0.00001
34 4 H 1S 0.02698 -0.00758 0.01976 -0.00108 0.00041
35 2S 0.01143 -0.00651 0.00598 0.00013 0.00016
36 3PX 0.00009 -0.00110 0.00065 -0.00013 -0.00003
37 3PY 0.00002 -0.00185 0.00012 0.00024 0.00001
38 3PZ 0.00046 -0.00054 -0.00083 -0.00016 0.00000
39 5 H 1S -0.01328 -0.01840 0.08824 0.01140 0.00089
40 2S -0.00489 -0.00507 0.03207 0.00410 0.00030
41 3PX 0.00696 0.00101 0.00632 0.00014 0.00028
42 3PY 0.00045 0.00217 0.00498 0.00030 0.00011
43 3PZ 0.00381 0.00383 -0.00318 -0.00083 0.00006
44 6 H 1S 0.09096 -0.02037 -0.01184 -0.00547 0.00201
45 2S 0.02861 -0.00761 -0.00401 -0.00159 0.00058
46 3PX -0.00440 0.00365 0.00349 0.00040 -0.00005
47 3PY 0.00396 0.00213 0.00068 -0.00035 0.00013
48 3PZ 0.00644 0.00123 0.00719 0.00025 0.00028
26 27 28 29 30
26 6D-1 0.00060
27 6D+2 -0.00020 0.00139
28 6D-2 -0.00003 -0.00033 0.00049
29 3 H 1S 0.00517 0.00020 0.00027 0.19506
30 2S 0.00142 0.00087 -0.00009 0.05871 0.02099
31 3PX -0.00035 -0.00004 0.00041 -0.00560 -0.00121
32 3PY -0.00044 0.00034 -0.00011 -0.00752 -0.00190
33 3PZ -0.00027 0.00016 -0.00016 -0.01670 -0.00414
34 4 H 1S -0.00116 0.00116 -0.00653 -0.03039 -0.02424
35 2S -0.00068 0.00167 -0.00213 -0.01904 -0.00837
36 3PX -0.00021 -0.00020 -0.00043 0.00090 -0.00151
37 3PY -0.00010 0.00030 0.00019 0.00212 0.00114
38 3PZ 0.00041 0.00002 -0.00036 0.00702 0.00178
39 5 H 1S -0.00389 0.00006 0.00153 -0.02007 -0.00954
40 2S -0.00183 -0.00014 0.00096 -0.00954 -0.00466
41 3PX 0.00005 0.00038 0.00003 -0.00152 -0.00103
42 3PY 0.00009 -0.00031 0.00011 -0.00100 -0.00062
43 3PZ 0.00029 -0.00008 0.00004 -0.00035 -0.00027
44 6 H 1S 0.00154 0.01025 -0.00287 0.00136 0.00080
45 2S 0.00043 0.00348 -0.00113 0.00256 0.00064
46 3PX 0.00002 -0.00081 0.00021 -0.00053 -0.00051
47 3PY 0.00014 0.00004 0.00006 -0.00183 -0.00074
48 3PZ 0.00001 0.00030 0.00007 -0.00211 -0.00122
31 32 33 34 35
31 3PX 0.00068
32 3PY 0.00028 0.00048
33 3PZ 0.00045 0.00065 0.00178
34 4 H 1S -0.00741 0.00161 -0.00083 0.19240
35 2S -0.00170 0.00116 0.00114 0.05124 0.01583
36 3PX -0.00064 0.00002 -0.00063 0.01749 0.00398
37 3PY 0.00025 0.00002 -0.00013 -0.00558 -0.00128
38 3PZ -0.00067 -0.00034 -0.00054 0.00581 0.00121
39 5 H 1S 0.00152 0.00100 -0.00035 0.00136 0.00256
40 2S 0.00103 0.00062 -0.00027 0.00080 0.00064
41 3PX -0.00004 -0.00001 0.00001 0.00193 0.00089
42 3PY -0.00001 -0.00013 0.00006 -0.00080 -0.00034
43 3PZ -0.00001 -0.00006 0.00008 0.00033 -0.00011
44 6 H 1S -0.00193 0.00080 0.00033 0.02786 0.01562
45 2S -0.00089 0.00034 -0.00011 0.01562 0.00679
46 3PX 0.00004 -0.00011 0.00002 -0.00019 -0.00067
47 3PY 0.00006 -0.00003 0.00015 -0.00066 -0.00010
48 3PZ 0.00000 0.00000 0.00005 0.00153 0.00077
36 37 38 39 40
36 3PX 0.00192
37 3PY -0.00049 0.00030
38 3PZ 0.00051 -0.00021 0.00069
39 5 H 1S 0.00053 0.00183 -0.00211 0.19506
40 2S 0.00051 0.00074 -0.00122 0.05871 0.02099
41 3PX 0.00004 0.00006 0.00000 0.00560 0.00121
42 3PY -0.00011 -0.00003 0.00000 0.00752 0.00190
43 3PZ -0.00002 -0.00015 0.00005 -0.01670 -0.00414
44 6 H 1S 0.00019 0.00066 0.00153 -0.03039 -0.02424
45 2S 0.00067 0.00010 0.00077 -0.01904 -0.00837
46 3PX 0.00007 -0.00013 -0.00001 -0.00090 0.00151
47 3PY -0.00013 -0.00003 -0.00007 -0.00212 -0.00114
48 3PZ 0.00001 0.00007 -0.00005 0.00702 0.00178
41 42 43 44 45
41 3PX 0.00068
42 3PY 0.00028 0.00048
43 3PZ -0.00045 -0.00065 0.00178
44 6 H 1S 0.00741 -0.00161 -0.00083 0.19240
45 2S 0.00170 -0.00116 0.00114 0.05124 0.01583
46 3PX -0.00064 0.00002 0.00063 -0.01749 -0.00398
47 3PY 0.00025 0.00002 0.00013 0.00558 0.00128
48 3PZ 0.00067 0.00034 -0.00054 0.00581 0.00121
46 47 48
46 3PX 0.00192
47 3PY -0.00049 0.00030
48 3PZ -0.00051 0.00021 0.00069
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.03598
2 2S -0.07238 0.19047
3 3S -0.08234 0.16767 0.17183
4 4PX -0.01354 0.03035 0.08656 0.25807
5 4PY -0.00890 0.01923 0.02816 0.02414 0.18886
6 4PZ 0.01514 -0.03584 -0.08941 -0.05024 -0.02562
7 5PX -0.01845 0.04388 0.08457 0.16861 0.03263
8 5PY -0.00738 0.02009 0.03400 0.03612 0.10846
9 5PZ 0.01883 -0.04632 -0.08651 -0.07284 -0.03877
10 6D 0 0.00085 -0.00155 -0.00189 0.00549 0.00718
11 6D+1 -0.00065 0.00175 0.00347 0.00558 0.00221
12 6D-1 -0.00010 0.00055 0.00130 0.00360 0.00574
13 6D+2 0.00122 -0.00184 -0.00280 -0.00899 0.01232
14 6D-2 0.00039 -0.00119 -0.00134 -0.00038 -0.00370
15 2 N 1S 0.00243 -0.00294 0.00129 -0.00052 0.02441
16 2S -0.00294 0.00115 -0.00445 -0.00124 -0.05330
17 3S 0.00129 -0.00445 -0.00345 0.01276 -0.03996
18 4PX 0.00052 0.00124 -0.01276 -0.00852 -0.00294
19 4PY -0.02441 0.05330 0.03996 -0.00294 -0.16067
20 4PZ -0.00225 0.00522 0.00644 -0.00103 -0.00650
21 5PX 0.00010 0.00135 -0.00905 -0.01700 -0.00965
22 5PY -0.01117 0.02633 0.02055 -0.00081 -0.08938
23 5PZ -0.00486 0.01227 0.01146 -0.00389 -0.01291
24 6D 0 0.00194 -0.00383 -0.00208 0.00172 0.00627
25 6D+1 -0.00021 0.00046 0.00014 0.00002 -0.00115
26 6D-1 -0.00014 0.00010 -0.00264 -0.00291 -0.00555
27 6D+2 0.00407 -0.00818 -0.00751 -0.00170 0.01018
28 6D-2 -0.00105 0.00238 0.00441 0.00975 -0.00195
29 3 H 1S -0.03214 0.06492 0.03078 0.04414 0.06125
30 2S 0.00005 -0.00018 -0.00667 0.01884 0.01937
31 3PX 0.00147 -0.00257 0.00153 0.00993 -0.00095
32 3PY 0.00208 -0.00391 -0.00172 -0.00098 0.00250
33 3PZ 0.00660 -0.01244 -0.00957 -0.00565 -0.00775
34 4 H 1S -0.03332 0.06998 0.02924 -0.17447 0.04651
35 2S -0.00033 0.00178 -0.00646 -0.05201 0.01646
36 3PX -0.00682 0.01303 0.00942 -0.01142 0.00647
37 3PY 0.00130 -0.00246 -0.00075 0.00677 0.00321
38 3PZ -0.00132 0.00227 -0.00180 -0.00864 0.00076
39 5 H 1S 0.00231 -0.00749 0.00525 0.01668 0.03443
40 2S -0.00096 0.00248 0.01086 0.01435 0.02077
41 3PX 0.00004 -0.00012 -0.00070 -0.00098 0.00032
42 3PY 0.00001 -0.00012 -0.00053 -0.00067 -0.00403
43 3PZ -0.00046 0.00144 0.00116 -0.00012 -0.00238
44 6 H 1S 0.00801 -0.01854 -0.03456 -0.02792 0.01808
45 2S 0.00285 -0.00556 -0.01109 -0.01442 0.01491
46 3PX -0.00040 0.00109 0.00178 -0.00052 -0.00155
47 3PY -0.00015 0.00043 0.00020 0.00064 -0.00370
48 3PZ 0.00011 -0.00033 -0.00058 -0.00053 0.00015
6 7 8 9 10
6 4PZ 0.26314
7 5PX -0.07382 0.12017
8 5PY -0.04710 0.03789 0.06778
9 5PZ 0.17614 -0.07700 -0.04660 0.12823
10 6D 0 0.01032 0.00219 0.00306 0.00507 0.00099
11 6D+1 -0.00480 0.00439 0.00213 -0.00413 0.00000
12 6D-1 -0.00021 0.00270 0.00316 -0.00079 0.00035
13 6D+2 -0.00150 -0.00474 0.00623 -0.00073 0.00025
14 6D-2 0.00359 -0.00067 -0.00255 0.00270 0.00007
15 2 N 1S -0.00225 -0.00010 0.01117 -0.00486 0.00194
16 2S 0.00522 -0.00135 -0.02633 0.01227 -0.00383
17 3S 0.00644 0.00905 -0.02055 0.01146 -0.00208
18 4PX 0.00103 -0.01700 -0.00081 0.00389 -0.00172
19 4PY 0.00650 -0.00965 -0.08938 0.01291 -0.00627
20 4PZ -0.00835 0.00027 0.00416 -0.01682 -0.00122
21 5PX -0.00027 -0.01835 -0.00493 0.00194 -0.00159
22 5PY -0.00416 -0.00493 -0.04809 0.00130 -0.00392
23 5PZ -0.01682 -0.00194 -0.00130 -0.01744 -0.00181
24 6D 0 -0.00122 0.00159 0.00392 -0.00181 0.00029
25 6D+1 0.00018 -0.00028 -0.00054 0.00002 -0.00006
26 6D-1 0.01024 -0.00378 -0.00440 0.00729 0.00018
27 6D+2 0.00082 -0.00170 0.00528 0.00080 0.00041
28 6D-2 -0.00261 0.00638 -0.00006 -0.00322 0.00006
29 3 H 1S 0.16997 0.01328 0.01840 0.08824 0.01140
30 2S 0.05759 0.00489 0.00507 0.03207 0.00410
31 3PX -0.00842 0.00696 0.00101 -0.00632 -0.00014
32 3PY -0.00859 0.00045 0.00217 -0.00498 -0.00030
33 3PZ -0.00953 -0.00381 -0.00383 -0.00318 -0.00083
34 4 H 1S -0.04086 -0.09096 0.02037 -0.01184 -0.00547
35 2S -0.01563 -0.02861 0.00761 -0.00401 -0.00159
36 3PX -0.00527 -0.00440 0.00365 -0.00349 -0.00040
37 3PY 0.00060 0.00396 0.00213 -0.00068 0.00035
38 3PZ 0.01002 -0.00644 -0.00123 0.00719 0.00025
39 5 H 1S -0.02977 0.02049 0.03002 -0.03088 -0.00048
40 2S -0.02282 0.01504 0.01668 -0.02130 0.00008
41 3PX -0.00045 -0.00085 0.00051 -0.00033 -0.00015
42 3PY 0.00155 -0.00074 -0.00211 0.00107 -0.00016
43 3PZ -0.00043 -0.00055 -0.00187 0.00018 0.00001
44 6 H 1S 0.01534 -0.02698 0.00758 0.01976 -0.00108
45 2S 0.00494 -0.01143 0.00651 0.00598 0.00013
46 3PX -0.00016 0.00009 -0.00110 -0.00065 0.00013
47 3PY -0.00083 0.00002 -0.00185 -0.00012 -0.00024
48 3PZ -0.00105 -0.00046 0.00054 -0.00083 -0.00016
11 12 13 14 15
11 6D+1 0.00019
12 6D-1 0.00012 0.00060
13 6D+2 -0.00006 0.00020 0.00139
14 6D-2 -0.00009 0.00003 -0.00033 0.00049
15 2 N 1S 0.00021 0.00014 0.00407 -0.00105 1.03598
16 2S -0.00046 -0.00010 -0.00818 0.00238 -0.07238
17 3S -0.00014 0.00264 -0.00751 0.00441 -0.08234
18 4PX 0.00002 -0.00291 0.00170 -0.00975 0.01354
19 4PY -0.00115 -0.00555 -0.01018 0.00195 0.00890
20 4PZ -0.00018 -0.01024 0.00082 -0.00261 0.01514
21 5PX -0.00028 -0.00378 0.00170 -0.00638 0.01845
22 5PY -0.00054 -0.00440 -0.00528 0.00006 0.00738
23 5PZ -0.00002 -0.00729 0.00080 -0.00322 0.01883
24 6D 0 0.00006 -0.00018 0.00041 0.00006 0.00085
25 6D+1 -0.00001 -0.00023 -0.00002 -0.00020 0.00065
26 6D-1 -0.00023 -0.00018 -0.00030 0.00008 0.00010
27 6D+2 0.00002 0.00030 0.00087 -0.00050 0.00122
28 6D-2 0.00020 -0.00008 -0.00050 -0.00001 0.00039
29 3 H 1S -0.00089 0.00389 0.00006 0.00153 0.00231
30 2S -0.00030 0.00183 -0.00014 0.00096 -0.00096
31 3PX 0.00028 0.00005 -0.00038 -0.00003 -0.00004
32 3PY 0.00011 0.00009 0.00031 -0.00011 -0.00001
33 3PZ -0.00006 -0.00029 -0.00008 0.00004 -0.00046
34 4 H 1S -0.00201 -0.00154 0.01025 -0.00287 0.00801
35 2S -0.00058 -0.00043 0.00348 -0.00113 0.00285
36 3PX -0.00005 0.00002 0.00081 -0.00021 0.00040
37 3PY 0.00013 0.00014 -0.00004 -0.00006 0.00015
38 3PZ -0.00028 -0.00001 0.00030 0.00007 0.00011
39 5 H 1S 0.00070 -0.00517 0.00020 0.00027 -0.03214
40 2S 0.00064 -0.00142 0.00087 -0.00009 0.00005
41 3PX -0.00001 -0.00035 0.00004 -0.00041 -0.00147
42 3PY -0.00007 -0.00044 -0.00034 0.00011 -0.00208
43 3PZ 0.00001 0.00027 0.00016 -0.00016 0.00660
44 6 H 1S -0.00041 0.00116 0.00116 -0.00653 -0.03332
45 2S -0.00016 0.00068 0.00167 -0.00213 -0.00033
46 3PX -0.00003 -0.00021 0.00020 0.00043 0.00682
47 3PY 0.00001 -0.00010 -0.00030 -0.00019 -0.00130
48 3PZ 0.00000 -0.00041 0.00002 -0.00036 -0.00132
16 17 18 19 20
16 2S 0.19047
17 3S 0.16767 0.17183
18 4PX -0.03035 -0.08656 0.25807
19 4PY -0.01923 -0.02816 0.02414 0.18886
20 4PZ -0.03584 -0.08941 0.05024 0.02562 0.26314
21 5PX -0.04388 -0.08457 0.16861 0.03263 0.07382
22 5PY -0.02009 -0.03400 0.03612 0.10846 0.04710
23 5PZ -0.04632 -0.08651 0.07284 0.03877 0.17614
24 6D 0 -0.00155 -0.00189 -0.00549 -0.00718 0.01032
25 6D+1 -0.00175 -0.00347 0.00558 0.00221 0.00480
26 6D-1 -0.00055 -0.00130 0.00360 0.00574 0.00021
27 6D+2 -0.00184 -0.00280 0.00899 -0.01232 -0.00150
28 6D-2 -0.00119 -0.00134 0.00038 0.00370 0.00359
29 3 H 1S -0.00749 0.00525 -0.01668 -0.03443 -0.02977
30 2S 0.00248 0.01086 -0.01435 -0.02077 -0.02282
31 3PX 0.00012 0.00070 -0.00098 0.00032 0.00045
32 3PY 0.00012 0.00053 -0.00067 -0.00403 -0.00155
33 3PZ 0.00144 0.00116 0.00012 0.00238 -0.00043
34 4 H 1S -0.01854 -0.03456 0.02792 -0.01808 0.01534
35 2S -0.00556 -0.01109 0.01442 -0.01491 0.00494
36 3PX -0.00109 -0.00178 -0.00052 -0.00155 0.00016
37 3PY -0.00043 -0.00020 0.00064 -0.00370 0.00083
38 3PZ -0.00033 -0.00058 0.00053 -0.00015 -0.00105
39 5 H 1S 0.06492 0.03078 -0.04414 -0.06125 0.16997
40 2S -0.00018 -0.00667 -0.01884 -0.01937 0.05759
41 3PX 0.00257 -0.00153 0.00993 -0.00095 0.00842
42 3PY 0.00391 0.00172 -0.00098 0.00250 0.00859
43 3PZ -0.01244 -0.00957 0.00565 0.00775 -0.00953
44 6 H 1S 0.06998 0.02924 0.17447 -0.04651 -0.04086
45 2S 0.00178 -0.00646 0.05201 -0.01646 -0.01563
46 3PX -0.01303 -0.00942 -0.01142 0.00647 0.00527
47 3PY 0.00246 0.00075 0.00677 0.00321 -0.00060
48 3PZ 0.00227 -0.00180 0.00864 -0.00076 0.01002
21 22 23 24 25
21 5PX 0.12017
22 5PY 0.03789 0.06778
23 5PZ 0.07700 0.04660 0.12823
24 6D 0 -0.00219 -0.00306 0.00507 0.00099
25 6D+1 0.00439 0.00213 0.00413 0.00000 0.00019
26 6D-1 0.00270 0.00316 0.00079 -0.00035 0.00012
27 6D+2 0.00474 -0.00623 -0.00073 0.00025 0.00006
28 6D-2 0.00067 0.00255 0.00270 0.00007 0.00009
29 3 H 1S -0.02049 -0.03002 -0.03088 -0.00048 -0.00070
30 2S -0.01504 -0.01668 -0.02130 0.00008 -0.00064
31 3PX -0.00085 0.00051 0.00033 0.00015 -0.00001
32 3PY -0.00074 -0.00211 -0.00107 0.00016 -0.00007
33 3PZ 0.00055 0.00187 0.00018 0.00001 -0.00001
34 4 H 1S 0.02698 -0.00758 0.01976 -0.00108 0.00041
35 2S 0.01143 -0.00651 0.00598 0.00013 0.00016
36 3PX 0.00009 -0.00110 0.00065 -0.00013 -0.00003
37 3PY 0.00002 -0.00185 0.00012 0.00024 0.00001
38 3PZ 0.00046 -0.00054 -0.00083 -0.00016 0.00000
39 5 H 1S -0.01328 -0.01840 0.08824 0.01140 0.00089
40 2S -0.00489 -0.00507 0.03207 0.00410 0.00030
41 3PX 0.00696 0.00101 0.00632 0.00014 0.00028
42 3PY 0.00045 0.00217 0.00498 0.00030 0.00011
43 3PZ 0.00381 0.00383 -0.00318 -0.00083 0.00006
44 6 H 1S 0.09096 -0.02037 -0.01184 -0.00547 0.00201
45 2S 0.02861 -0.00761 -0.00401 -0.00159 0.00058
46 3PX -0.00440 0.00365 0.00349 0.00040 -0.00005
47 3PY 0.00396 0.00213 0.00068 -0.00035 0.00013
48 3PZ 0.00644 0.00123 0.00719 0.00025 0.00028
26 27 28 29 30
26 6D-1 0.00060
27 6D+2 -0.00020 0.00139
28 6D-2 -0.00003 -0.00033 0.00049
29 3 H 1S 0.00517 0.00020 0.00027 0.19506
30 2S 0.00142 0.00087 -0.00009 0.05871 0.02099
31 3PX -0.00035 -0.00004 0.00041 -0.00560 -0.00121
32 3PY -0.00044 0.00034 -0.00011 -0.00752 -0.00190
33 3PZ -0.00027 0.00016 -0.00016 -0.01670 -0.00414
34 4 H 1S -0.00116 0.00116 -0.00653 -0.03039 -0.02424
35 2S -0.00068 0.00167 -0.00213 -0.01904 -0.00837
36 3PX -0.00021 -0.00020 -0.00043 0.00090 -0.00151
37 3PY -0.00010 0.00030 0.00019 0.00212 0.00114
38 3PZ 0.00041 0.00002 -0.00036 0.00702 0.00178
39 5 H 1S -0.00389 0.00006 0.00153 -0.02007 -0.00954
40 2S -0.00183 -0.00014 0.00096 -0.00954 -0.00466
41 3PX 0.00005 0.00038 0.00003 -0.00152 -0.00103
42 3PY 0.00009 -0.00031 0.00011 -0.00100 -0.00062
43 3PZ 0.00029 -0.00008 0.00004 -0.00035 -0.00027
44 6 H 1S 0.00154 0.01025 -0.00287 0.00136 0.00080
45 2S 0.00043 0.00348 -0.00113 0.00256 0.00064
46 3PX 0.00002 -0.00081 0.00021 -0.00053 -0.00051
47 3PY 0.00014 0.00004 0.00006 -0.00183 -0.00074
48 3PZ 0.00001 0.00030 0.00007 -0.00211 -0.00122
31 32 33 34 35
31 3PX 0.00068
32 3PY 0.00028 0.00048
33 3PZ 0.00045 0.00065 0.00178
34 4 H 1S -0.00741 0.00161 -0.00083 0.19240
35 2S -0.00170 0.00116 0.00114 0.05124 0.01583
36 3PX -0.00064 0.00002 -0.00063 0.01749 0.00398
37 3PY 0.00025 0.00002 -0.00013 -0.00558 -0.00128
38 3PZ -0.00067 -0.00034 -0.00054 0.00581 0.00121
39 5 H 1S 0.00152 0.00100 -0.00035 0.00136 0.00256
40 2S 0.00103 0.00062 -0.00027 0.00080 0.00064
41 3PX -0.00004 -0.00001 0.00001 0.00193 0.00089
42 3PY -0.00001 -0.00013 0.00006 -0.00080 -0.00034
43 3PZ -0.00001 -0.00006 0.00008 0.00033 -0.00011
44 6 H 1S -0.00193 0.00080 0.00033 0.02786 0.01562
45 2S -0.00089 0.00034 -0.00011 0.01562 0.00679
46 3PX 0.00004 -0.00011 0.00002 -0.00019 -0.00067
47 3PY 0.00006 -0.00003 0.00015 -0.00066 -0.00010
48 3PZ 0.00000 0.00000 0.00005 0.00153 0.00077
36 37 38 39 40
36 3PX 0.00192
37 3PY -0.00049 0.00030
38 3PZ 0.00051 -0.00021 0.00069
39 5 H 1S 0.00053 0.00183 -0.00211 0.19506
40 2S 0.00051 0.00074 -0.00122 0.05871 0.02099
41 3PX 0.00004 0.00006 0.00000 0.00560 0.00121
42 3PY -0.00011 -0.00003 0.00000 0.00752 0.00190
43 3PZ -0.00002 -0.00015 0.00005 -0.01670 -0.00414
44 6 H 1S 0.00019 0.00066 0.00153 -0.03039 -0.02424
45 2S 0.00067 0.00010 0.00077 -0.01904 -0.00837
46 3PX 0.00007 -0.00013 -0.00001 -0.00090 0.00151
47 3PY -0.00013 -0.00003 -0.00007 -0.00212 -0.00114
48 3PZ 0.00001 0.00007 -0.00005 0.00702 0.00178
41 42 43 44 45
41 3PX 0.00068
42 3PY 0.00028 0.00048
43 3PZ -0.00045 -0.00065 0.00178
44 6 H 1S 0.00741 -0.00161 -0.00083 0.19240
45 2S 0.00170 -0.00116 0.00114 0.05124 0.01583
46 3PX -0.00064 0.00002 0.00063 -0.01749 -0.00398
47 3PY 0.00025 0.00002 0.00013 0.00558 0.00128
48 3PZ 0.00067 0.00034 -0.00054 0.00581 0.00121
46 47 48
46 3PX 0.00192
47 3PY -0.00049 0.00030
48 3PZ -0.00051 0.00021 0.00069
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07195
2 2S -0.03133 0.38093
3 3S -0.02993 0.26668 0.34366
4 4PX 0.00000 0.00000 0.00000 0.51613
5 4PY 0.00000 0.00000 0.00000 0.00000 0.37771
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.17609 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11326
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 N 1S 0.00000 -0.00002 0.00009 0.00000 -0.00036
16 2S -0.00002 0.00017 -0.00202 0.00000 0.01242
17 3S 0.00009 -0.00202 -0.00301 0.00000 0.01467
18 4PX 0.00000 0.00000 0.00000 -0.00056 0.00000
19 4PY -0.00036 0.01242 0.01467 0.00000 0.05492
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00489 0.00000
22 5PY -0.00206 0.02352 0.02337 0.00000 0.04046
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00004 0.00072 0.00027 0.00000 0.00152
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.00016 0.00268 0.00171 0.00000 0.00428
28 6D-2 0.00000 0.00000 0.00000 0.00195 0.00000
29 3 H 1S -0.00328 0.04114 0.02979 0.00641 0.01474
30 2S 0.00001 -0.00014 -0.00929 0.00120 0.00205
31 3PX -0.00007 0.00050 -0.00022 0.00347 0.00009
32 3PY -0.00016 0.00125 0.00041 0.00010 0.00061
33 3PZ -0.00122 0.00976 0.00555 0.00139 0.00315
34 4 H 1S -0.00345 0.04472 0.02843 0.10725 0.00884
35 2S -0.00005 0.00146 -0.00901 0.01396 0.00137
36 3PX -0.00133 0.01065 0.00567 0.00752 0.00215
37 3PY -0.00008 0.00062 0.00014 0.00225 0.00100
38 3PZ -0.00006 0.00041 -0.00024 0.00203 0.00006
39 5 H 1S 0.00000 -0.00020 0.00090 -0.00008 -0.00128
40 2S -0.00004 0.00063 0.00622 -0.00028 -0.00320
41 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
42 3PY 0.00000 0.00000 -0.00009 0.00000 0.00017
43 3PZ 0.00000 -0.00002 -0.00010 0.00000 -0.00006
44 6 H 1S 0.00001 -0.00062 -0.00679 -0.00070 -0.00083
45 2S 0.00013 -0.00154 -0.00681 -0.00128 -0.00241
46 3PX 0.00000 -0.00002 -0.00018 0.00001 -0.00005
47 3PY 0.00000 0.00002 0.00004 0.00002 0.00019
48 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.52629
7 5PX 0.00000 0.24033
8 5PY 0.00000 0.00000 0.13557
9 5PZ 0.18394 0.00000 0.00000 0.25647
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00197
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 -0.00206 0.00000 -0.00004
16 2S 0.00000 0.00000 0.02352 0.00000 0.00072
17 3S 0.00000 0.00000 0.02337 0.00000 0.00027
18 4PX 0.00000 -0.00489 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.04046 0.00000 0.00152
20 4PZ -0.00055 0.00000 0.00000 -0.00484 0.00000
21 5PX 0.00000 -0.01640 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.02626 0.00000 0.00021
23 5PZ -0.00484 0.00000 0.00000 -0.01559 0.00000
24 6D 0 0.00000 0.00000 0.00021 0.00000 0.00006
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00205 0.00000 0.00000 0.00255 0.00000
27 6D+2 0.00000 0.00000 0.00050 0.00000 0.00007
28 6D-2 0.00000 0.00223 0.00000 0.00000 0.00000
29 3 H 1S 0.10025 0.00359 0.00825 0.09699 0.00518
30 2S 0.01493 0.00099 0.00169 0.02624 0.00026
31 3PX 0.00206 0.00457 -0.00007 0.00111 0.00004
32 3PY 0.00349 -0.00003 0.00126 0.00144 0.00015
33 3PZ 0.00559 0.00067 0.00111 0.00003 0.00002
34 4 H 1S 0.00551 0.10363 0.00717 0.00296 0.00151
35 2S 0.00092 0.02421 0.00199 0.00074 0.00006
36 3PX 0.00124 0.00025 0.00086 0.00058 0.00004
37 3PY 0.00004 0.00093 0.00135 -0.00003 0.00001
38 3PZ 0.00364 0.00107 -0.00006 0.00480 -0.00008
39 5 H 1S -0.00056 -0.00100 -0.01176 -0.00614 0.00001
40 2S -0.00178 -0.00126 -0.01116 -0.00724 0.00000
41 3PX 0.00000 -0.00008 -0.00003 -0.00001 0.00000
42 3PY 0.00004 0.00004 0.00066 0.00023 0.00000
43 3PZ 0.00000 -0.00001 -0.00040 0.00000 0.00000
44 6 H 1S -0.00008 -0.00631 -0.00323 -0.00101 0.00005
45 2S -0.00010 -0.00429 -0.00446 -0.00049 -0.00001
46 3PX 0.00000 0.00000 -0.00027 -0.00002 0.00000
47 3PY 0.00001 0.00001 0.00059 0.00001 0.00001
48 3PZ -0.00001 -0.00001 -0.00003 -0.00010 0.00000
11 12 13 14 15
11 6D+1 0.00038
12 6D-1 0.00000 0.00119
13 6D+2 0.00000 0.00000 0.00279
14 6D-2 0.00000 0.00000 0.00000 0.00097
15 2 N 1S 0.00000 0.00000 -0.00016 0.00000 2.07195
16 2S 0.00000 0.00000 0.00268 0.00000 -0.03133
17 3S 0.00000 0.00000 0.00171 0.00000 -0.02993
18 4PX 0.00000 0.00000 0.00000 0.00195 0.00000
19 4PY 0.00000 0.00000 0.00428 0.00000 0.00000
20 4PZ 0.00000 0.00205 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00223 0.00000
22 5PY 0.00000 0.00000 0.00050 0.00000 0.00000
23 5PZ 0.00000 0.00255 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00007 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00009 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00035 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00020 0.00141 0.00000 0.00014 0.00000
30 2S -0.00001 0.00009 0.00000 0.00001 -0.00004
31 3PX 0.00017 -0.00001 -0.00007 -0.00001 0.00000
32 3PY -0.00002 0.00004 -0.00008 -0.00001 0.00000
33 3PZ 0.00001 0.00011 -0.00001 -0.00001 0.00000
34 4 H 1S -0.00042 0.00010 0.00443 0.00085 0.00001
35 2S -0.00002 0.00000 0.00021 0.00005 0.00013
36 3PX -0.00001 0.00000 0.00007 0.00007 0.00000
37 3PY -0.00002 -0.00002 0.00002 0.00004 0.00000
38 3PZ 0.00018 0.00000 0.00006 -0.00001 0.00000
39 5 H 1S 0.00000 0.00026 -0.00001 0.00000 -0.00328
40 2S -0.00001 0.00011 -0.00006 0.00000 0.00001
41 3PX 0.00000 0.00000 0.00000 0.00001 -0.00007
42 3PY 0.00000 0.00003 0.00002 0.00000 -0.00016
43 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00122
44 6 H 1S 0.00000 0.00002 -0.00005 0.00042 -0.00345
45 2S 0.00000 0.00001 -0.00009 0.00017 -0.00005
46 3PX 0.00000 0.00000 0.00001 0.00002 -0.00133
47 3PY 0.00000 0.00000 0.00001 0.00002 -0.00008
48 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00006
16 17 18 19 20
16 2S 0.38093
17 3S 0.26668 0.34366
18 4PX 0.00000 0.00000 0.51613
19 4PY 0.00000 0.00000 0.00000 0.37771
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52629
21 5PX 0.00000 0.00000 0.17609 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.11326 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18394
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00020 0.00090 -0.00008 -0.00128 -0.00056
30 2S 0.00063 0.00622 -0.00028 -0.00320 -0.00178
31 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
32 3PY 0.00000 -0.00009 0.00000 0.00017 0.00004
33 3PZ -0.00002 -0.00010 0.00000 -0.00006 0.00000
34 4 H 1S -0.00062 -0.00679 -0.00070 -0.00083 -0.00008
35 2S -0.00154 -0.00681 -0.00128 -0.00241 -0.00010
36 3PX -0.00002 -0.00018 0.00001 -0.00005 0.00000
37 3PY 0.00002 0.00004 0.00002 0.00019 0.00001
38 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001
39 5 H 1S 0.04114 0.02979 0.00641 0.01474 0.10025
40 2S -0.00014 -0.00929 0.00120 0.00205 0.01493
41 3PX 0.00050 -0.00022 0.00347 0.00009 0.00206
42 3PY 0.00125 0.00041 0.00010 0.00061 0.00349
43 3PZ 0.00976 0.00555 0.00139 0.00315 0.00559
44 6 H 1S 0.04472 0.02843 0.10725 0.00884 0.00551
45 2S 0.00146 -0.00901 0.01396 0.00137 0.00092
46 3PX 0.01065 0.00567 0.00752 0.00215 0.00124
47 3PY 0.00062 0.00014 0.00225 0.00100 0.00004
48 3PZ 0.00041 -0.00024 0.00203 0.00006 0.00364
21 22 23 24 25
21 5PX 0.24033
22 5PY 0.00000 0.13557
23 5PZ 0.00000 0.00000 0.25647
24 6D 0 0.00000 0.00000 0.00000 0.00197
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00038
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00100 -0.01176 -0.00614 0.00001 0.00000
30 2S -0.00126 -0.01116 -0.00724 0.00000 -0.00001
31 3PX -0.00008 -0.00003 -0.00001 0.00000 0.00000
32 3PY 0.00004 0.00066 0.00023 0.00000 0.00000
33 3PZ -0.00001 -0.00040 0.00000 0.00000 0.00000
34 4 H 1S -0.00631 -0.00323 -0.00101 0.00005 0.00000
35 2S -0.00429 -0.00446 -0.00049 -0.00001 0.00000
36 3PX 0.00000 -0.00027 -0.00002 0.00000 0.00000
37 3PY 0.00001 0.00059 0.00001 0.00001 0.00000
38 3PZ -0.00001 -0.00003 -0.00010 0.00000 0.00000
39 5 H 1S 0.00359 0.00825 0.09699 0.00518 -0.00020
40 2S 0.00099 0.00169 0.02624 0.00026 -0.00001
41 3PX 0.00457 -0.00007 0.00111 0.00004 0.00017
42 3PY -0.00003 0.00126 0.00144 0.00015 -0.00002
43 3PZ 0.00067 0.00111 0.00003 0.00002 0.00001
44 6 H 1S 0.10363 0.00717 0.00296 0.00151 -0.00042
45 2S 0.02421 0.00199 0.00074 0.00006 -0.00002
46 3PX 0.00025 0.00086 0.00058 0.00004 -0.00001
47 3PY 0.00093 0.00135 -0.00003 0.00001 -0.00002
48 3PZ 0.00107 -0.00006 0.00480 -0.00008 0.00018
26 27 28 29 30
26 6D-1 0.00119
27 6D+2 0.00000 0.00279
28 6D-2 0.00000 0.00000 0.00097
29 3 H 1S 0.00026 -0.00001 0.00000 0.39012
30 2S 0.00011 -0.00006 0.00000 0.08042 0.04198
31 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
32 3PY 0.00003 0.00002 0.00000 0.00000 0.00000
33 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000
34 4 H 1S 0.00002 -0.00005 0.00042 -0.00539 -0.01311
35 2S 0.00001 -0.00009 0.00017 -0.01030 -0.00938
36 3PX 0.00000 0.00001 0.00002 0.00015 -0.00036
37 3PY 0.00000 0.00001 0.00002 0.00003 0.00002
38 3PZ 0.00001 0.00000 0.00000 0.00114 0.00040
39 5 H 1S 0.00141 0.00000 0.00014 -0.00052 -0.00229
40 2S 0.00009 0.00000 0.00001 -0.00229 -0.00314
41 3PX -0.00001 -0.00007 -0.00001 -0.00001 -0.00004
42 3PY 0.00004 -0.00008 -0.00001 -0.00003 -0.00012
43 3PZ 0.00011 -0.00001 -0.00001 0.00000 0.00000
44 6 H 1S 0.00010 0.00443 0.00085 0.00001 0.00012
45 2S 0.00000 0.00021 0.00005 0.00040 0.00033
46 3PX 0.00000 0.00007 0.00007 0.00000 0.00002
47 3PY -0.00002 0.00002 0.00004 -0.00002 -0.00008
48 3PZ 0.00000 0.00006 -0.00001 -0.00001 -0.00007
31 32 33 34 35
31 3PX 0.00137
32 3PY 0.00000 0.00095
33 3PZ 0.00000 0.00000 0.00355
34 4 H 1S 0.00126 -0.00002 0.00014 0.38481
35 2S 0.00040 -0.00002 -0.00026 0.07018 0.03167
36 3PX 0.00011 0.00000 0.00014 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PZ 0.00015 0.00001 0.00008 0.00000 0.00000
39 5 H 1S -0.00001 -0.00003 0.00000 0.00001 0.00040
40 2S -0.00004 -0.00012 0.00000 0.00012 0.00033
41 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00003
42 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00004
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001
44 6 H 1S -0.00001 -0.00001 0.00000 0.00008 0.00147
45 2S -0.00003 -0.00004 0.00001 0.00147 0.00254
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00004
47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 3PX 0.00383
37 3PY 0.00000 0.00060
38 3PZ 0.00000 0.00000 0.00137
39 5 H 1S 0.00000 -0.00002 -0.00001 0.39012
40 2S 0.00002 -0.00008 -0.00007 0.08042 0.04198
41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 6 H 1S 0.00000 0.00000 0.00000 -0.00539 -0.01311
45 2S 0.00004 -0.00001 0.00000 -0.01030 -0.00938
46 3PX 0.00000 0.00000 0.00000 0.00015 -0.00036
47 3PY 0.00000 0.00000 0.00000 0.00003 0.00002
48 3PZ 0.00000 0.00000 0.00000 0.00114 0.00040
41 42 43 44 45
41 3PX 0.00137
42 3PY 0.00000 0.00095
43 3PZ 0.00000 0.00000 0.00355
44 6 H 1S 0.00126 -0.00002 0.00014 0.38481
45 2S 0.00040 -0.00002 -0.00026 0.07018 0.03167
46 3PX 0.00011 0.00000 0.00014 0.00000 0.00000
47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 3PZ 0.00015 0.00001 0.00008 0.00000 0.00000
46 47 48
46 3PX 0.00383
47 3PY 0.00000 0.00060
48 3PZ 0.00000 0.00000 0.00137
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.99856 0.99928 0.99928 0.00000
2 2S 0.76236 0.38118 0.38118 0.00000
3 3S 0.65991 0.32996 0.32996 0.00000
4 4PX 0.83199 0.41599 0.41599 0.00000
5 4PY 0.64548 0.32274 0.32274 0.00000
6 4PZ 0.84209 0.42104 0.42104 0.00000
7 5PX 0.52430 0.26215 0.26215 0.00000
8 5PY 0.35455 0.17727 0.17727 0.00000
9 5PZ 0.54262 0.27131 0.27131 0.00000
10 6D 0 0.01206 0.00603 0.00603 0.00000
11 6D+1 0.00005 0.00002 0.00002 0.00000
12 6D-1 0.00805 0.00403 0.00403 0.00000
13 6D+2 0.01669 0.00835 0.00835 0.00000
14 6D-2 0.00692 0.00346 0.00346 0.00000
15 2 N 1S 1.99856 0.99928 0.99928 0.00000
16 2S 0.76236 0.38118 0.38118 0.00000
17 3S 0.65991 0.32996 0.32996 0.00000
18 4PX 0.83199 0.41599 0.41599 0.00000
19 4PY 0.64548 0.32274 0.32274 0.00000
20 4PZ 0.84209 0.42104 0.42104 0.00000
21 5PX 0.52430 0.26215 0.26215 0.00000
22 5PY 0.35455 0.17727 0.17727 0.00000
23 5PZ 0.54262 0.27131 0.27131 0.00000
24 6D 0 0.01206 0.00603 0.00603 0.00000
25 6D+1 0.00005 0.00002 0.00002 0.00000
26 6D-1 0.00805 0.00403 0.00403 0.00000
27 6D+2 0.01669 0.00835 0.00835 0.00000
28 6D-2 0.00692 0.00346 0.00346 0.00000
29 3 H 1S 0.73826 0.36913 0.36913 0.00000
30 2S 0.11466 0.05733 0.05733 0.00000
31 3PX 0.01463 0.00731 0.00731 0.00000
32 3PY 0.01030 0.00515 0.00515 0.00000
33 3PZ 0.02924 0.01462 0.01462 0.00000
34 4 H 1S 0.73193 0.36596 0.36596 0.00000
35 2S 0.10173 0.05087 0.05087 0.00000
36 3PX 0.03118 0.01559 0.01559 0.00000
37 3PY 0.00771 0.00385 0.00385 0.00000
38 3PZ 0.01472 0.00736 0.00736 0.00000
39 5 H 1S 0.73826 0.36913 0.36913 0.00000
40 2S 0.11466 0.05733 0.05733 0.00000
41 3PX 0.01463 0.00731 0.00731 0.00000
42 3PY 0.01030 0.00515 0.00515 0.00000
43 3PZ 0.02924 0.01462 0.01462 0.00000
44 6 H 1S 0.73193 0.36596 0.36596 0.00000
45 2S 0.10173 0.05087 0.05087 0.00000
46 3PX 0.03118 0.01559 0.01559 0.00000
47 3PY 0.00771 0.00385 0.00385 0.00000
48 3PZ 0.01472 0.00736 0.00736 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.213771 0.287548 0.388645 0.393216 -0.037527 -0.040019
2 N 0.287548 6.213771 -0.037527 -0.040019 0.388645 0.393216
3 H 0.388645 -0.037527 0.598804 -0.034815 -0.008636 0.000626
4 H 0.393216 -0.040019 -0.034815 0.562642 0.000626 0.005620
5 H -0.037527 0.388645 -0.008636 0.000626 0.598804 -0.034815
6 H -0.040019 0.393216 0.000626 0.005620 -0.034815 0.562642
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 N -0.205634 0.000000
2 N -0.205634 0.000000
3 H 0.092903 0.000000
4 H 0.112730 0.000000
5 H 0.092903 0.000000
6 H 0.112730 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>= 82.1460
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.1320 Tot= 2.1320
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.8902 YY= -12.7301 ZZ= -12.6853
XY= -2.6151 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5450 YY= -0.2949 ZZ= -0.2501
XY= -2.6151 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.9124 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1737 XZZ= 0.0000 YZZ= 0.0000
YYZ= 3.3818 XYZ= 1.9660
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.3269 YYYY= -59.8046 ZZZZ= -16.4361 XXXY= -0.9111
XXXZ= 0.0000 YYYX= -1.1122 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -11.6686 XXZZ= -5.7211 YYZZ= -12.1951
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7402
N-N= 4.147300574520D+01 E-N=-3.441321377049D+02 KE= 1.110180705472D+02
Symmetry A KE= 5.705632286251D+01
Symmetry B KE= 5.396174768467D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.565560 22.124939
2 O -15.565117 22.128130
3 O -1.245073 1.852298
4 O -1.001398 1.851344
5 O -0.664187 1.311426
6 O -0.656251 1.288992
7 O -0.593025 1.541015
8 O -0.407438 1.712408
9 O -0.403975 1.698484
10 V 0.184295 0.694456
11 V 0.216814 0.812358
12 V 0.261394 0.687386
13 V 0.270878 0.692166
14 V 0.446463 2.070049
15 V 0.757547 1.671889
16 V 0.768401 1.836978
17 V 0.840326 1.907750
18 V 0.859136 2.402826
19 V 0.939230 2.352200
20 V 1.013899 2.588718
21 V 1.037284 2.483909
22 V 1.066307 2.646072
23 V 1.100733 2.822311
24 V 1.122240 2.516133
25 V 1.330273 2.027609
26 V 1.331194 1.911079
27 V 1.375286 2.330676
28 V 1.475340 2.308175
29 V 1.728249 2.279012
30 V 1.740654 2.258116
31 V 1.873300 2.468222
32 V 1.938551 2.376855
33 V 2.011887 2.697057
34 V 2.155741 2.738388
35 V 2.206781 3.115221
36 V 2.262308 3.276985
37 V 2.303661 3.477868
38 V 2.355173 3.606613
39 V 2.425655 3.506399
40 V 2.570169 3.517681
41 V 2.691567 3.728628
42 V 2.792965 3.896032
43 V 2.977818 3.940340
44 V 3.046674 4.061748
45 V 3.097261 4.613229
46 V 3.278956 4.762355
47 V 3.297387 4.771813
48 V 3.449875 4.986585
Total kinetic energy from orbitals= 1.110180705472D+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
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H4N2\LOOS\26-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.43687706\H,1,1
.01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64730213,
1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1,106.79
854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF=-111.18
60522\MP2=-111.5366477\MP3=-111.5572412\PUHF=-111.1860522\PMP2-0=-111.
5366477\MP4SDQ=-111.5611044\CCSD=-111.5616989\CCSD(T)=-111.5705024\RMS
D=1.465e-09\PG=C02 [X(H4N2)]\\@
IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS
AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL
CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES.
-- C. A. COULSON, 1951
Job cpu time: 0 days 0 hours 0 minutes 21.5 seconds.
File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:01:44 2019.
Reference in New Issue Copy Permalink