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srDFT_G2/Ref/Molecules/g09/VDZ/NO.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=NO.inp
Output=NO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39996.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39997.
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 00:02:29 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
N
O 1 r
Variables:
r 1.15123
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 14 16
AtmWgt= 14.0030740 15.9949146
NucSpn= 2 0
AtZEff= 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000
NMagM= 0.4037610 0.0000000
AtZNuc= 7.0000000 8.0000000
Leave Link 101 at Tue Mar 26 00:02:29 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 8 0 0.000000 0.000000 1.151227
---------------------------------------------------------------------
Stoichiometry NO(2)
Framework group C*V[C*(NO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.613988
2 8 0 0.000000 0.000000 0.537239
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829
Leave Link 202 at Tue Mar 26 00:02:29 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 44 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229
0.9046000000D+04 0.7017087426D-03
0.1357000000D+04 0.5402998803D-02
0.3093000000D+03 0.2747295103D-01
0.8773000000D+02 0.1035145797D+00
0.2856000000D+02 0.2795865786D+00
0.1021000000D+02 0.4513172405D+00
0.3838000000D+01 0.2806268749D+00
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229
0.9046000000D+04 0.7774467966D-05
0.3093000000D+03 0.3007420716D-03
0.8773000000D+02 -0.2800165487D-02
0.2856000000D+02 -0.9897085049D-02
0.1021000000D+02 -0.1143311135D+00
0.3838000000D+01 -0.1181623826D+00
0.7466000000D+00 0.1097868854D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.160268957229
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.160268957229
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.160268957229
0.8170000000D+00 0.1000000000D+01
Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.015235337575
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.015235337575
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.015235337575
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.015235337575
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.015235337575
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.015235337575
0.1185000000D+01 0.1000000000D+01
There are 16 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 6 symmetry adapted cartesian basis functions of B1 symmetry.
There are 6 symmetry adapted cartesian basis functions of B2 symmetry.
There are 14 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 6 symmetry adapted basis functions of B1 symmetry.
There are 6 symmetry adapted basis functions of B2 symmetry.
28 basis functions, 66 primitive gaussians, 30 cartesian basis functions
8 alpha electrons 7 beta electrons
nuclear repulsion energy 25.7411581001 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 28 RedAO= T EigKep= 2.90D-02 NBF= 14 2 6 6
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
Leave Link 302 at Tue Mar 26 00:02:29 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 00:02:29 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.19D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -129.203921606914
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
Virtual (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG)
Leave Link 401 at Tue Mar 26 00:02:29 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=941773.
IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505
LenX= 33485505 LenY= 33484164
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -129.235641222258
DIIS: error= 5.02D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -129.235641222258 IErMin= 1 ErrMin= 5.02D-02
ErrMax= 5.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-02 BMatP= 4.71D-02
IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.192 Goal= None Shift= 0.000
GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.51D-03 MaxDP=3.60D-02 OVMax= 4.05D-02
Cycle 2 Pass 1 IDiag 1:
E= -129.243577385653 Delta-E= -0.007936163396 Rises=F Damp=T
DIIS: error= 2.69D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -129.243577385653 IErMin= 2 ErrMin= 2.69D-02
ErrMax= 2.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 4.71D-02
IDIUse=3 WtCom= 7.31D-01 WtEn= 2.69D-01
Coeff-Com: -0.926D+00 0.193D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.677D+00 0.168D+01
Gap= 0.179 Goal= None Shift= 0.000
RMSDP=2.20D-03 MaxDP=2.12D-02 DE=-7.94D-03 OVMax= 2.15D-02
Cycle 3 Pass 1 IDiag 1:
E= -129.252028249156 Delta-E= -0.008450863502 Rises=F Damp=F
DIIS: error= 7.20D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -129.252028249156 IErMin= 3 ErrMin= 7.20D-03
ErrMax= 7.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 1.25D-02
IDIUse=3 WtCom= 9.28D-01 WtEn= 7.20D-02
Coeff-Com: -0.540D+00 0.100D+01 0.540D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.501D+00 0.928D+00 0.573D+00
Gap= 0.180 Goal= None Shift= 0.000
RMSDP=8.52D-04 MaxDP=1.08D-02 DE=-8.45D-03 OVMax= 9.57D-03
Cycle 4 Pass 1 IDiag 1:
E= -129.253300866083 Delta-E= -0.001272616928 Rises=F Damp=F
DIIS: error= 1.83D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -129.253300866083 IErMin= 4 ErrMin= 1.83D-03
ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 2.06D-03
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02
Coeff-Com: 0.140D-01-0.263D-01-0.191D+00 0.120D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.137D-01-0.259D-01-0.187D+00 0.120D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=4.01D-04 MaxDP=5.31D-03 DE=-1.27D-03 OVMax= 4.28D-03
Cycle 5 Pass 1 IDiag 1:
E= -129.253452539623 Delta-E= -0.000151673539 Rises=F Damp=F
DIIS: error= 1.25D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -129.253452539623 IErMin= 5 ErrMin= 1.25D-03
ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 6.04D-05
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02
Coeff-Com: -0.167D-02 0.794D-02-0.169D+00 0.838D-01 0.108D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.164D-02 0.784D-02-0.167D+00 0.828D-01 0.108D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=2.61D-04 MaxDP=3.05D-03 DE=-1.52D-04 OVMax= 2.28D-03
Cycle 6 Pass 1 IDiag 1:
E= -129.253527569104 Delta-E= -0.000075029482 Rises=F Damp=F
DIIS: error= 7.40D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -129.253527569104 IErMin= 6 ErrMin= 7.40D-04
ErrMax= 7.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 4.45D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03
Coeff-Com: -0.125D-01 0.254D-01-0.326D-01 0.105D+00-0.431D+00 0.135D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.124D-01 0.252D-01-0.324D-01 0.104D+00-0.427D+00 0.134D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=1.59D-04 MaxDP=2.27D-03 DE=-7.50D-05 OVMax= 1.89D-03
Cycle 7 Pass 1 IDiag 1:
E= -129.253556849515 Delta-E= -0.000029280411 Rises=F Damp=F
DIIS: error= 4.95D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -129.253556849515 IErMin= 7 ErrMin= 4.95D-04
ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 9.90D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03
Coeff-Com: 0.200D-02-0.403D-02-0.115D-02 0.326D-01-0.107D+00-0.105D+01
Coeff-Com: 0.212D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.199D-02-0.401D-02-0.114D-02 0.325D-01-0.106D+00-0.104D+01
Coeff: 0.212D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=2.09D-04 MaxDP=3.07D-03 DE=-2.93D-05 OVMax= 2.74D-03
Cycle 8 Pass 1 IDiag 1:
E= -129.253575506544 Delta-E= -0.000018657029 Rises=F Damp=F
DIIS: error= 1.16D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -129.253575506544 IErMin= 8 ErrMin= 1.16D-04
ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.37D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03
Coeff-Com: 0.120D-02-0.192D-02-0.147D-01-0.303D-01 0.432D+00-0.138D+00
Coeff-Com: -0.103D+01 0.178D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.119D-02-0.191D-02-0.147D-01-0.303D-01 0.431D+00-0.138D+00
Coeff: -0.103D+01 0.178D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=6.00D-05 MaxDP=8.77D-04 DE=-1.87D-05 OVMax= 1.01D-03
Cycle 9 Pass 1 IDiag 1:
E= -129.253576791015 Delta-E= -0.000001284470 Rises=F Damp=F
DIIS: error= 1.51D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -129.253576791015 IErMin= 9 ErrMin= 1.51D-05
ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 1.12D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00
Coeff-Com: 0.630D-01-0.465D+00 0.134D+01
Coeff: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00
Coeff: 0.630D-01-0.465D+00 0.134D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=5.66D-06 MaxDP=5.80D-05 DE=-1.28D-06 OVMax= 9.92D-05
Cycle 10 Pass 1 IDiag 1:
E= -129.253576809609 Delta-E= -0.000000018594 Rises=F Damp=F
DIIS: error= 7.47D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -129.253576809609 IErMin=10 ErrMin= 7.47D-06
ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.21D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01
Coeff-Com: -0.255D-01 0.104D+00-0.326D+00 0.126D+01
Coeff: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01
Coeff: -0.255D-01 0.104D+00-0.326D+00 0.126D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=4.19D-06 MaxDP=5.78D-05 DE=-1.86D-08 OVMax= 5.55D-05
Cycle 11 Pass 1 IDiag 1:
E= -129.253576813832 Delta-E= -0.000000004223 Rises=F Damp=F
DIIS: error= 4.09D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -129.253576813832 IErMin=11 ErrMin= 4.09D-07
ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 1.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02
Coeff-Com: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01
Coeff: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02
Coeff: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=3.11D-07 MaxDP=4.61D-06 DE=-4.22D-09 OVMax= 3.87D-06
Cycle 12 Pass 1 IDiag 1:
E= -129.253576813848 Delta-E= -0.000000000017 Rises=F Damp=F
DIIS: error= 1.04D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -129.253576813848 IErMin=12 ErrMin= 1.04D-07
ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 4.42D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03
Coeff-Com: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01
Coeff: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03
Coeff: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=5.31D-08 MaxDP=7.06D-07 DE=-1.68D-11 OVMax= 6.47D-07
Cycle 13 Pass 1 IDiag 1:
E= -129.253576813850 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 8.00D-09 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -129.253576813850 IErMin=13 ErrMin= 8.00D-09
ErrMax= 8.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-15 BMatP= 2.85D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04
Coeff-Com: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00
Coeff-Com: 0.123D+01
Coeff: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04
Coeff: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00
Coeff: 0.123D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=3.40D-09 MaxDP=4.49D-08 DE=-1.08D-12 OVMax= 4.63D-08
SCF Done: E(ROHF) = -129.253576814 A.U. after 13 cycles
NFock= 13 Conv=0.34D-08 -V/T= 2.0013
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.290827727110D+02 PE=-3.567790576130D+02 EE= 7.270154998808D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 26 00:02:30 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= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 2.19D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.00D-04
Largest core mixing into a valence orbital is 4.81D-05
Largest valence mixing into a core orbital is 1.25D-04
Largest core mixing into a valence orbital is 6.18D-05
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 8 NBE= 7 NFC= 2 NFV= 0
NROrb= 26 NOA= 6 NOB= 5 NVA= 20 NVB= 21
Singles contribution to E2= -0.4160041077D-02
Leave Link 801 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 6 LenV= 33372079
LASXX= 10883 LTotXX= 10883 LenRXX= 10883
LTotAB= 13266 MaxLAS= 72540 LenRXY= 72540
NonZer= 79092 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 804319
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 33372079
LASXX= 9480 LTotXX= 9480 LenRXX= 60450
LTotAB= 6802 MaxLAS= 60450 LenRXY= 6802
NonZer= 65910 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 788148
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1164649556D-01 E2= -0.4285845264D-01
alpha-beta T2 = 0.7231272061D-01 E2= -0.2358916553D+00
beta-beta T2 = 0.1615271280D-01 E2= -0.4669123830D-01
ANorm= 0.1049805004D+01
E2 = -0.3296013873D+00 EUMP2 = -0.12958317820116D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.12925357681D+03 E(PMP2)= -0.12958317820D+03
Leave Link 804 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2
(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=905695.
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
MP4(R+Q)= -0.90202846D-03
Maximum subspace dimension= 5
Norm of the A-vectors is 6.2181921D-02 conv= 1.00D-05.
RLE energy= -0.3243869295
E3= 0.61621009D-02 EROMP3= -0.12957701610D+03
E4(SDQ)= -0.11794096D-01 ROMP4(SDQ)= -0.12958881020D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.32430017 E(Corr)= -129.57787698
NORM(A)= 0.10477713D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 4.0389128D-01 conv= 1.00D-05.
RLE energy= -0.3231005236
DE(Corr)= -0.31735162 E(CORR)= -129.57092843 Delta= 6.95D-03
NORM(A)= 0.10471761D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.2758367D-01 conv= 1.00D-05.
RLE energy= -0.3277028609
DE(Corr)= -0.32004402 E(CORR)= -129.57362084 Delta=-2.69D-03
NORM(A)= 0.10496188D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.0923030D-01 conv= 1.00D-05.
RLE energy= -0.3348675119
DE(Corr)= -0.32444240 E(CORR)= -129.57801921 Delta=-4.40D-03
NORM(A)= 0.10610997D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.1419726D-01 conv= 1.00D-05.
RLE energy= -0.3330181045
DE(Corr)= -0.33713194 E(CORR)= -129.59070876 Delta=-1.27D-02
NORM(A)= 0.10570613D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 5.2629025D-03 conv= 1.00D-05.
RLE energy= -0.3329069613
DE(Corr)= -0.33284470 E(CORR)= -129.58642152 Delta= 4.29D-03
NORM(A)= 0.10571970D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.7532595D-03 conv= 1.00D-05.
RLE energy= -0.3328919975
DE(Corr)= -0.33290167 E(CORR)= -129.58647849 Delta=-5.70D-05
NORM(A)= 0.10572193D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 7.4744246D-04 conv= 1.00D-05.
RLE energy= -0.3329040336
DE(Corr)= -0.33290729 E(CORR)= -129.58648410 Delta=-5.62D-06
NORM(A)= 0.10572225D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.9056722D-04 conv= 1.00D-05.
RLE energy= -0.3329012958
DE(Corr)= -0.33290006 E(CORR)= -129.58647688 Delta= 7.22D-06
NORM(A)= 0.10572214D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.1245738D-04 conv= 1.00D-05.
RLE energy= -0.3329034691
DE(Corr)= -0.33290190 E(CORR)= -129.58647872 Delta=-1.84D-06
NORM(A)= 0.10572227D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 4.4248878D-05 conv= 1.00D-05.
RLE energy= -0.3329023793
DE(Corr)= -0.33290201 E(CORR)= -129.58647882 Delta=-1.02D-07
NORM(A)= 0.10572231D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.0116349D-05 conv= 1.00D-05.
RLE energy= -0.3329028694
DE(Corr)= -0.33290278 E(CORR)= -129.58647960 Delta=-7.76D-07
NORM(A)= 0.10572230D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.1005850D-05 conv= 1.00D-05.
RLE energy= -0.3329026077
DE(Corr)= -0.33290254 E(CORR)= -129.58647936 Delta= 2.39D-07
NORM(A)= 0.10572229D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 4.8874488D-06 conv= 1.00D-05.
RLE energy= -0.3329025139
DE(Corr)= -0.33290259 E(CORR)= -129.58647941 Delta=-4.94D-08
NORM(A)= 0.10572227D+01
CI/CC converged in 14 iterations to DelEn=-4.94D-08 Conv= 1.00D-07 ErrA1= 4.89D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 7 6 9 8 -0.120428D+00
Largest amplitude= 1.20D-01
Time for triples= 7.23 seconds.
T4(CCSD)= -0.12996301D-01
T5(CCSD)= 0.14333575D-02
CCSD(T)= -0.12959804235D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 11.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A)
Virtual (?A) (SG) (?A) (?A) (SG) (SG) (SG) (?A) (?A) (?B)
(?B) (PI) (PI) (?B) (SG) (DLTA) (DLTA) (PI) (PI)
(SG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -20.69892 -15.73463 -1.61461 -0.96018 -0.77225
Alpha occ. eigenvalues -- -0.69496 -0.65203 -0.40644
Alpha virt. eigenvalues -- 0.09812 0.50954 0.86857 0.92486 0.95746
Alpha virt. eigenvalues -- 1.00222 1.11761 1.17371 1.21222 1.90657
Alpha virt. eigenvalues -- 1.90658 1.94020 1.97143 1.98525 2.82357
Alpha virt. eigenvalues -- 2.90669 2.90679 3.49380 3.50291 3.87786
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.69892 -15.73463 -1.61461 -0.96018 -0.77225
1 1 N 1S 0.00013 0.99735 -0.12154 0.15222 -0.09516
2 2S -0.00026 0.01456 0.26856 -0.37361 0.18477
3 3S 0.00262 -0.00172 0.12245 -0.34550 0.47917
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.00019 0.00267 0.19905 0.02741 -0.47079
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00142 0.00004 0.01951 0.04663 -0.17440
10 6D 0 -0.00051 0.00100 0.03476 0.00116 -0.03445
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 0.00003 -0.00024 0.00140 0.00095 -0.00096
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.99720 -0.00029 -0.17971 -0.13345 -0.02270
16 2S 0.01545 0.00010 0.38702 0.29808 0.03901
17 3S -0.00539 -0.00114 0.33815 0.42997 0.11296
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.00194 0.00034 -0.17081 0.32474 0.40286
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00196 0.00121 -0.05454 0.16442 0.24886
24 6D 0 0.00027 -0.00068 0.02116 -0.02063 -0.02064
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 0.00004 0.00086 -0.00121 -0.00016
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O V V
Eigenvalues -- -0.69496 -0.65203 -0.40644 0.09812 0.50954
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.07952
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02983
3 3S 0.00000 0.00000 0.00000 0.00000 -2.06744
4 4PX 0.00000 0.34122 0.00000 0.48300 0.00000
5 4PY 0.31169 0.00000 0.62827 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.17436
7 5PX 0.00000 0.21126 0.00000 0.63544 0.00000
8 5PY 0.15740 0.00000 0.48697 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 -1.96169
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01079
11 6D+1 0.00000 0.05431 0.00000 -0.00730 0.00000
12 6D-1 0.04471 0.00000 -0.00788 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00156
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.11575
16 2S 0.00000 0.00000 0.00000 0.00000 0.16705
17 3S 0.00000 0.00000 0.00000 0.00000 2.16735
18 4PX 0.00000 0.50321 0.00000 -0.40306 0.00000
19 4PY 0.55608 0.00000 -0.40333 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.22370
21 5PX 0.00000 0.33746 0.00000 -0.50085 0.00000
22 5PY 0.35419 0.00000 -0.38194 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -1.32599
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.02827
25 6D+1 0.00000 -0.03616 0.00000 -0.01068 0.00000
26 6D-1 -0.02950 0.00000 -0.01060 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00127
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.86857 0.92486 0.95746 1.00222 1.11761
1 1 N 1S 0.00000 0.00000 -0.01116 0.05539 0.02772
2 2S 0.00000 0.00000 0.25504 -1.55040 0.18165
3 3S 0.00000 0.00000 -0.00064 1.86120 0.83031
4 4PX 0.00000 -0.97397 0.00000 0.00000 0.00000
5 4PY -0.91873 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.99183 0.13510 -0.20694
7 5PX 0.00000 1.04014 0.00000 0.00000 0.00000
8 5PY 1.13188 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 -0.92933 0.17283 0.56425
10 6D 0 0.00000 0.00000 -0.06567 0.00919 0.26916
11 6D+1 0.00000 -0.07193 0.00000 0.00000 0.00000
12 6D-1 -0.05932 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.00409 0.00611 0.00037
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.04832 0.01572 0.02956
16 2S 0.00000 0.00000 -0.14318 -0.23535 -0.09482
17 3S 0.00000 0.00000 0.30233 -0.33281 -0.70319
18 4PX 0.00000 -0.18260 0.00000 0.00000 0.00000
19 4PY -0.18279 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.11693 -0.17437 -0.86371
21 5PX 0.00000 0.03023 0.00000 0.00000 0.00000
22 5PY -0.06691 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.49660 0.24063 1.46190
24 6D 0 0.00000 0.00000 0.12953 -0.08886 -0.04530
25 6D+1 0.00000 0.05869 0.00000 0.00000 0.00000
26 6D-1 0.04871 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 -0.00026 0.00149 -0.00131
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.17371 1.21222 1.90657 1.90658 1.94020
1 1 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000
2 2S 0.00000 0.00000 0.03208 0.00000 0.00000
3 3S 0.00000 0.00000 -0.15441 0.00000 0.00000
4 4PX 0.00000 0.23753 0.00000 0.00000 0.00000
5 4PY 0.16302 0.00000 0.00000 0.00000 -0.14370
6 4PZ 0.00000 0.00000 -0.00288 0.00000 0.00000
7 5PX 0.00000 -0.63009 0.00000 0.00000 0.00000
8 5PY -0.61855 0.00000 0.00000 0.00000 0.18250
9 5PZ 0.00000 0.00000 -0.08753 0.00000 0.00000
10 6D 0 0.00000 0.00000 -0.01034 0.00000 0.00000
11 6D+1 0.00000 -0.08711 0.00000 0.00000 0.00000
12 6D-1 -0.07682 0.00000 0.00000 0.00000 0.88100
13 6D+2 0.00000 0.00000 0.96326 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.96445 0.00000
15 2 O 1S 0.00000 0.00000 0.00015 0.00000 0.00000
16 2S 0.00000 0.00000 -0.09201 0.00000 0.00000
17 3S 0.00000 0.00000 0.21056 0.00000 0.00000
18 4PX 0.00000 -0.93415 0.00000 0.00000 0.00000
19 4PY -0.90778 0.00000 0.00000 0.00000 -0.20038
20 4PZ 0.00000 0.00000 0.00566 0.00000 0.00000
21 5PX 0.00000 1.26322 0.00000 0.00000 0.00000
22 5PY 1.29617 0.00000 0.00000 0.00000 -0.18125
23 5PZ 0.00000 0.00000 -0.07792 0.00000 0.00000
24 6D 0 0.00000 0.00000 -0.00223 0.00000 0.00000
25 6D+1 0.00000 0.02757 0.00000 0.00000 0.00000
26 6D-1 0.02748 0.00000 0.00000 0.00000 -0.30482
27 6D+2 0.00000 0.00000 0.18773 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.18778 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.97143 1.98525 2.82357 2.90669 2.90679
1 1 N 1S 0.00000 0.00734 -0.05052 0.00000 0.00053
2 2S 0.00000 0.46048 -0.27563 0.00000 0.00003
3 3S 0.00000 -3.05437 0.99721 0.00000 0.00262
4 4PX -0.16403 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 -0.10658 0.11690 0.00000 -0.00091
7 5PX 0.18080 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 -1.79004 0.81237 0.00000 0.00053
10 6D 0 0.00000 -0.25212 1.21822 0.00000 -0.00430
11 6D+1 0.87903 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 -0.04701 -0.00343 0.00000 -0.28115
14 6D-2 0.00000 0.00000 0.00000 -0.28115 0.00000
15 2 O 1S 0.00000 -0.00986 0.03252 0.00000 -0.00017
16 2S 0.00000 -1.88925 -0.51231 0.00000 0.00910
17 3S 0.00000 4.39176 -0.80743 0.00000 -0.00860
18 4PX -0.21873 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.04195 0.71269 0.00000 -0.00433
21 5PX -0.16727 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 -1.65750 0.07303 0.00000 0.00543
24 6D 0 0.00000 -0.09092 0.06221 0.00000 -0.00085
25 6D+1 -0.30225 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 -0.00591 0.00431 0.00000 0.98686
28 6D-2 0.00000 0.00000 0.00000 0.98688 0.00000
26 27 28
V V V
Eigenvalues -- 3.49380 3.50291 3.87786
1 1 N 1S 0.00000 0.00000 0.04498
2 2S 0.00000 0.00000 -0.49957
3 3S 0.00000 0.00000 -1.62330
4 4PX 0.13123 0.00000 0.00000
5 4PY 0.00000 0.12541 0.00000
6 4PZ 0.00000 0.00000 -0.80229
7 5PX 0.28630 0.00000 0.00000
8 5PY 0.00000 0.28809 0.00000
9 5PZ 0.00000 0.00000 -0.93072
10 6D 0 0.00000 0.00000 -0.64056
11 6D+1 0.73021 0.00000 0.00000
12 6D-1 0.00000 0.73077 0.00000
13 6D+2 0.00000 0.00000 -0.00091
14 6D-2 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 -0.06132
16 2S 0.00000 0.00000 -0.50471
17 3S 0.00000 0.00000 2.39764
18 4PX -0.01975 0.00000 0.00000
19 4PY 0.00000 -0.01914 0.00000
20 4PZ 0.00000 0.00000 -0.30059
21 5PX -0.36809 0.00000 0.00000
22 5PY 0.00000 -0.36895 0.00000
23 5PZ 0.00000 0.00000 -1.28438
24 6D 0 0.00000 0.00000 1.25125
25 6D+1 1.06423 0.00000 0.00000
26 6D-1 0.00000 1.06421 0.00000
27 6D+2 0.00000 0.00000 0.00044
28 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04170
2 2S -0.09257 0.24606
3 3S -0.11479 0.25048 0.36397
4 4PX 0.00000 0.00000 0.00000 0.11643
5 4PY 0.00000 0.00000 0.00000 0.00000 0.49187
6 4PZ 0.02745 -0.04374 -0.21069 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.07208 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.35500
9 5PZ 0.02137 -0.04441 -0.09728 0.00000 0.00000
10 6D 0 0.00022 0.00255 -0.01265 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01853 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00899
13 6D+2 -0.00017 -0.00016 -0.00062 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00353 -0.00286 0.01584 0.00000 0.00000
16 2S -0.00527 -0.00022 -0.03687 0.00000 0.00000
17 3S 0.01246 -0.04897 -0.05303 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.17170 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.08007
20 4PZ 0.03219 -0.09275 0.05992 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.11515 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.12956
23 5PZ 0.00918 -0.03008 0.05576 0.00000 0.00000
24 6D 0 -0.00443 0.00957 -0.00017 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.01234 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01586
27 6D+2 -0.00023 0.00065 0.00045 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.26202
7 5PX 0.00000 0.04463
8 5PY 0.00000 0.00000 0.26191
9 5PZ 0.08727 0.00000 0.00000 0.03297
10 6D 0 0.02317 0.00000 0.00000 0.00674 0.00240
11 6D+1 0.00000 0.01147 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00320 0.00000 0.00000
13 6D+2 0.00076 0.00000 0.00000 0.00024 0.00008
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S -0.02894 0.00000 0.00000 -0.00435 -0.00613
16 2S 0.06684 0.00000 0.00000 0.01467 0.01245
17 3S 0.02591 0.00000 0.00000 0.00694 0.00836
18 4PX 0.00000 0.10631 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.10888 0.00000 0.00000
20 4PZ -0.21476 0.00000 0.00000 -0.05845 -0.01944
21 5PX 0.00000 0.07129 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.13024 0.00000 0.00000
23 5PZ -0.12351 0.00000 0.00000 -0.03679 -0.01028
24 6D 0 0.01336 0.00000 0.00000 0.00305 0.00142
25 6D+1 0.00000 -0.00764 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00981 0.00000 0.00000
27 6D+2 0.00021 0.00000 0.00000 -0.00001 0.00003
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00295
12 6D-1 0.00000 0.00206
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 -0.00032 0.00000 1.04502
16 2S 0.00000 0.00000 0.00079 0.00000 -0.09481
17 3S 0.00000 0.00000 0.00077 0.00000 -0.12609
18 4PX 0.02733 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.02804 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 -0.00032 0.00000 -0.02372
21 5PX 0.01833 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.01885 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 -0.00016 0.00000 -0.01583
24 6D 0 0.00000 0.00000 0.00003 0.00000 -0.00031
25 6D+1 -0.00196 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00124 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00015
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.24040
17 3S 0.26336 0.31201
18 4PX 0.00000 0.00000 0.25322
19 4PY 0.00000 0.00000 0.00000 0.47190
20 4PZ 0.04638 0.12739 0.00000 0.00000 0.29693
21 5PX 0.00000 0.00000 0.16981 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.35101 0.00000
23 5PZ 0.03764 0.08035 0.00000 0.00000 0.16296
24 6D 0 0.00124 -0.00404 0.00000 0.00000 -0.01863
25 6D+1 0.00000 0.00000 -0.01820 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01213 0.00000
27 6D+2 -0.00004 -0.00025 0.00000 0.00000 -0.00060
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.11388
22 5PY 0.00000 0.27133
23 5PZ 0.00000 0.00000 0.09194
24 6D 0 0.00000 0.00000 -0.00968 0.00130
25 6D+1 -0.01220 0.00000 0.00000 0.00000 0.00131
26 6D-1 0.00000 -0.00640 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 -0.00029 0.00005 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00098
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04170
2 2S -0.09257 0.24606
3 3S -0.11479 0.25048 0.36397
4 4PX 0.00000 0.00000 0.00000 0.11643
5 4PY 0.00000 0.00000 0.00000 0.00000 0.09715
6 4PZ 0.02745 -0.04374 -0.21069 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.07208 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.04906
9 5PZ 0.02137 -0.04441 -0.09728 0.00000 0.00000
10 6D 0 0.00022 0.00255 -0.01265 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01853 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01394
13 6D+2 -0.00017 -0.00016 -0.00062 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00353 -0.00286 0.01584 0.00000 0.00000
16 2S -0.00527 -0.00022 -0.03687 0.00000 0.00000
17 3S 0.01246 -0.04897 -0.05303 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.17170 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17333
20 4PZ 0.03219 -0.09275 0.05992 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.11515 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.11040
23 5PZ 0.00918 -0.03008 0.05576 0.00000 0.00000
24 6D 0 -0.00443 0.00957 -0.00017 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.01234 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00919
27 6D+2 -0.00023 0.00065 0.00045 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.26202
7 5PX 0.00000 0.04463
8 5PY 0.00000 0.00000 0.02478
9 5PZ 0.08727 0.00000 0.00000 0.03297
10 6D 0 0.02317 0.00000 0.00000 0.00674 0.00240
11 6D+1 0.00000 0.01147 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00704 0.00000 0.00000
13 6D+2 0.00076 0.00000 0.00000 0.00024 0.00008
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S -0.02894 0.00000 0.00000 -0.00435 -0.00613
16 2S 0.06684 0.00000 0.00000 0.01467 0.01245
17 3S 0.02591 0.00000 0.00000 0.00694 0.00836
18 4PX 0.00000 0.10631 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.08753 0.00000 0.00000
20 4PZ -0.21476 0.00000 0.00000 -0.05845 -0.01944
21 5PX 0.00000 0.07129 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.05575 0.00000 0.00000
23 5PZ -0.12351 0.00000 0.00000 -0.03679 -0.01028
24 6D 0 0.01336 0.00000 0.00000 0.00305 0.00142
25 6D+1 0.00000 -0.00764 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00464 0.00000 0.00000
27 6D+2 0.00021 0.00000 0.00000 -0.00001 0.00003
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00295
12 6D-1 0.00000 0.00200
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 -0.00032 0.00000 1.04502
16 2S 0.00000 0.00000 0.00079 0.00000 -0.09481
17 3S 0.00000 0.00000 0.00077 0.00000 -0.12609
18 4PX 0.02733 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.02486 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 -0.00032 0.00000 -0.02372
21 5PX 0.01833 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.01584 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 -0.00016 0.00000 -0.01583
24 6D 0 0.00000 0.00000 0.00003 0.00000 -0.00031
25 6D+1 -0.00196 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00132 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00015
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.24040
17 3S 0.26336 0.31201
18 4PX 0.00000 0.00000 0.25322
19 4PY 0.00000 0.00000 0.00000 0.30923
20 4PZ 0.04638 0.12739 0.00000 0.00000 0.29693
21 5PX 0.00000 0.00000 0.16981 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.19696 0.00000
23 5PZ 0.03764 0.08035 0.00000 0.00000 0.16296
24 6D 0 0.00124 -0.00404 0.00000 0.00000 -0.01863
25 6D+1 0.00000 0.00000 -0.01820 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01640 0.00000
27 6D+2 -0.00004 -0.00025 0.00000 0.00000 -0.00060
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.11388
22 5PY 0.00000 0.12545
23 5PZ 0.00000 0.00000 0.09194
24 6D 0 0.00000 0.00000 -0.00968 0.00130
25 6D+1 -0.01220 0.00000 0.00000 0.00000 0.00131
26 6D-1 0.00000 -0.01045 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 -0.00029 0.00005 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00087
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08340
2 2S -0.04007 0.49211
3 3S -0.04172 0.39837 0.72795
4 4PX 0.00000 0.00000 0.00000 0.23286
5 4PY 0.00000 0.00000 0.00000 0.00000 0.58902
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.07528 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.21099
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 O 1S 0.00000 -0.00008 0.00168 0.00000 0.00000
16 2S -0.00009 -0.00007 -0.02175 0.00000 0.00000
17 3S 0.00142 -0.03177 -0.05668 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.02552 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00693
20 4PZ -0.00127 0.03682 -0.02161 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.05242 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00436
23 5PZ -0.00241 0.03314 -0.06322 0.00000 0.00000
24 6D 0 -0.00037 0.00421 -0.00003 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00393 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00399
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
6 7 8 9 10
6 4PZ 0.52404
7 5PX 0.00000 0.08926
8 5PY 0.00000 0.00000 0.28669
9 5PZ 0.09113 0.00000 0.00000 0.06594
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00480
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 O 1S -0.00174 0.00000 0.00000 -0.00092 -0.00095
16 2S 0.02965 0.00000 0.00000 0.01444 0.00813
17 3S 0.01392 0.00000 0.00000 0.00881 0.00321
18 4PX 0.00000 0.03705 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00372 0.00000 0.00000
20 4PZ 0.11579 0.00000 0.00000 0.01499 0.01191
21 5PX 0.00000 0.07879 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.04116 0.00000 0.00000
23 5PZ 0.05531 0.00000 0.00000 0.00622 -0.00016
24 6D 0 0.00703 0.00000 0.00000 -0.00012 0.00051
25 6D+1 0.00000 0.00211 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00199 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
11 12 13 14 15
11 6D+1 0.00590
12 6D-1 0.00000 0.00406
13 6D+2 0.00000 0.00000 0.00001
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.09004
16 2S 0.00000 0.00000 0.00000 0.00000 -0.04270
17 3S 0.00000 0.00000 0.00000 0.00000 -0.04635
18 4PX 0.01127 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.01091 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00963 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00912 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00134 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00087 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
16 17 18 19 20
16 2S 0.48079
17 3S 0.41727 0.62402
18 4PX 0.00000 0.00000 0.50643
19 4PY 0.00000 0.00000 0.00000 0.78113
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.59386
21 5PX 0.00000 0.00000 0.17025 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.27468 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.16338
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
21 22 23 24 25
21 5PX 0.22777
22 5PY 0.00000 0.39678
23 5PZ 0.00000 0.00000 0.18389
24 6D 0 0.00000 0.00000 0.00000 0.00260
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00262
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
26 27 28
26 6D-1 0.00185
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.99889 0.99945 0.99945 0.00000
2 2S 0.89268 0.44634 0.44634 0.00000
3 3S 0.92299 0.46149 0.46149 0.00000
4 4PX 0.39001 0.19500 0.19500 0.00000
5 4PY 0.80656 0.64432 0.16224 0.48208
6 4PZ 0.83514 0.41757 0.41757 0.00000
7 5PX 0.28248 0.14124 0.14124 0.00000
8 5PY 0.45478 0.35769 0.09709 0.26060
9 5PZ 0.20050 0.10025 0.10025 0.00000
10 6D 0 0.02745 0.01372 0.01372 0.00000
11 6D+1 0.02814 0.01407 0.01407 0.00000
12 6D-1 0.02496 0.01322 0.01174 0.00148
13 6D+2 0.00001 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 1.99898 0.99949 0.99949 0.00000
16 2S 0.88568 0.44284 0.44284 0.00000
17 3S 0.93385 0.46693 0.46693 0.00000
18 4PX 0.75052 0.37526 0.37526 0.00000
19 4PY 1.06993 0.62871 0.44122 0.18749
20 4PZ 0.91387 0.45693 0.45693 0.00000
21 5PX 0.53885 0.26943 0.26943 0.00000
22 5PY 0.63506 0.35078 0.28428 0.06650
23 5PZ 0.37615 0.18807 0.18807 0.00000
24 6D 0 0.01383 0.00692 0.00692 0.00000
25 6D+1 0.00999 0.00500 0.00500 0.00000
26 6D-1 0.00870 0.00528 0.00342 0.00186
27 6D+2 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 N 6.494001 0.370580
2 O 0.370580 7.764840
Atomic-Atomic Spin Densities.
1 2
1 N 0.951416 -0.207259
2 O -0.207259 0.463102
Mulliken charges and spin densities:
1 2
1 N 0.135419 0.744157
2 O -0.135419 0.255843
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.135419 0.744157
2 O -0.135419 0.255843
Electronic spatial extent (au): <R**2>= 40.8796
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.3516 Tot= 0.3516
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.4924 YY= -10.4884 ZZ= -11.2380
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.9138 YY= -0.0821 ZZ= -0.8317
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.0959 XYY= 0.0000
XXY= 0.0000 XXZ= 0.2969 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.6278 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.7105 YYYY= -7.7613 ZZZZ= -29.4713 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.4120 XXZZ= -5.6317 YYZZ= -6.4559
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.574115810010D+01 E-N=-3.567790575994D+02 KE= 1.290827727110D+02
Symmetry A1 KE= 1.184458362706D+02
Symmetry A2 KE= 1.221529105498D-36
Symmetry B1 KE= 3.932059455610D+00
Symmetry B2 KE= 6.704876984746D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.698916 29.205130
2 O -15.734631 22.139835
3 O -1.614606 2.817170
4 O -0.960183 2.794853
5 O -0.772249 2.265929
6 O -0.694959 2.129779
7 O -0.652034 1.966030
8 O -0.406444 2.445320
9 V 0.098118 2.065146
10 V 0.509538 1.843038
11 V 0.868575 2.577819
12 V 0.924862 2.849835
13 V 0.957460 3.313031
14 V 1.002216 2.945759
15 V 1.117608 3.539503
16 V 1.173710 3.373382
17 V 1.212216 3.617823
18 V 1.906567 2.849989
19 V 1.906576 2.846544
20 V 1.940196 3.158756
21 V 1.971429 3.183309
22 V 1.985255 4.006213
23 V 2.823568 4.875284
24 V 2.906692 4.203362
25 V 2.906794 4.203407
26 V 3.493803 4.832260
27 V 3.502907 4.829348
28 V 3.877861 6.130495
Total kinetic energy from orbitals= 1.315280926237D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.981762 1.937119 -0.955358
2 Atom -0.663605 1.228628 -0.565023
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.9818 -37.864 -13.511 -12.630 1.0000 0.0000 0.0000
1 N(14) Bbb -0.9554 -36.846 -13.148 -12.291 0.0000 0.0000 1.0000
Bcc 1.9371 74.710 26.659 24.921 0.0000 1.0000 0.0000
Baa -0.6636 48.018 17.134 16.017 1.0000 0.0000 0.0000
2 O(17) Bbb -0.5650 40.885 14.589 13.638 0.0000 0.0000 1.0000
Bcc 1.2286 -88.903 -31.723 -29.655 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:03:00 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\N1O1(2)\LOOS\26-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\N\O,1,1.15122729\\V
ersion=ES64L-G09RevD.01\HF=-129.2535768\MP2=-129.5831782\MP3=-129.5770
161\PUHF=-129.2535768\PMP2-0=-129.5831782\MP4SDQ=-129.5888102\CCSD=-12
9.5864794\CCSD(T)=-129.5980423\RMSD=3.404e-09\PG=C*V [C*(N1O1)]\\@
NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN.
--DICKENS
Job cpu time: 0 days 0 hours 0 minutes 12.8 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:03:00 2019.
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