loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
6ee0204b3e
srDFT_G2/G09/N2/N2_vdz.out
Pierre-Francois Loos 092bb491c4 O2 and N2
2019-04-01 09:37:36 +02:00

1225 lines
69 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=N2_vdz.inp
Output=N2_vdz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42185/Gau-46142.inp" -scrdir="/mnt/beegfs/tmpdir/42185/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 46143.
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
29-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 Fri Mar 29 19:28:22 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 NN
Variables:
NN 1.09879
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 14 14
AtmWgt= 14.0030740 14.0030740
NucSpn= 2 2
AtZEff= 0.0000000 0.0000000
NQMom= 2.0440000 2.0440000
NMagM= 0.4037610 0.4037610
AtZNuc= 7.0000000 7.0000000
Leave Link 101 at Fri Mar 29 19:28:22 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 1.098792
---------------------------------------------------------------------
Stoichiometry N2
Framework group D*H[C*(N.N)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.549396
2 7 0 0.000000 0.000000 -0.549396
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039
Leave Link 202 at Fri Mar 29 19:28:22 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 1.038207789530
0.9046000000D+04 0.7017087426D-03
0.1357000000D+04 0.5402998803D-02
0.3093000000D+03 0.2747295103D-01
0.8773000000D+02 0.1035145797D+00
0.2856000000D+02 0.2795865786D+00
0.1021000000D+02 0.4513172405D+00
0.3838000000D+01 0.2806268749D+00
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530
0.9046000000D+04 0.7774467966D-05
0.3093000000D+03 0.3007420716D-03
0.8773000000D+02 -0.2800165487D-02
0.2856000000D+02 -0.9897085049D-02
0.1021000000D+02 -0.1143311135D+00
0.3838000000D+01 -0.1181623826D+00
0.7466000000D+00 0.1097868854D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.038207789530
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.038207789530
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.038207789530
0.8170000000D+00 0.1000000000D+01
Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.038207789530
0.9046000000D+04 0.7017087426D-03
0.1357000000D+04 0.5402998803D-02
0.3093000000D+03 0.2747295103D-01
0.8773000000D+02 0.1035145797D+00
0.2856000000D+02 0.2795865786D+00
0.1021000000D+02 0.4513172405D+00
0.3838000000D+01 0.2806268749D+00
Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.038207789530
0.9046000000D+04 0.7774467966D-05
0.3093000000D+03 0.3007420716D-03
0.8773000000D+02 -0.2800165487D-02
0.2856000000D+02 -0.9897085049D-02
0.1021000000D+02 -0.1143311135D+00
0.3838000000D+01 -0.1181623826D+00
0.7466000000D+00 0.1097868854D+01
Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.038207789530
0.2248000000D+00 0.1000000000D+01
Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.038207789530
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.038207789530
0.2185000000D+00 0.1000000000D+01
Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.038207789530
0.8170000000D+00 0.1000000000D+01
There are 8 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 7 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
28 basis functions, 66 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.5983588710 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Mar 29 19:28:22 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.
One-electron integral symmetry used in STVInt
NBasis= 28 RedAO= T EigKep= 8.73D-03 NBF= 7 1 3 3 1 7 3 3
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3
Leave Link 302 at Fri Mar 29 19:28:22 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Mar 29 19:28:22 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.19D-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= -108.911666850921
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
(PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Fri Mar 29 19:28:22 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=942495.
IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269
LenX= 33507269 LenY= 33505928
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= -108.935241325810
DIIS: error= 4.56D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -108.935241325810 IErMin= 1 ErrMin= 4.56D-02
ErrMax= 4.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 4.06D-02
IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.795 Goal= None Shift= 0.000
GapD= 0.795 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.01D-03 MaxDP=2.66D-02 OVMax= 4.01D-02
Cycle 2 Pass 1 IDiag 1:
E= -108.953285511351 Delta-E= -0.018044185541 Rises=F Damp=F
DIIS: error= 5.71D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -108.953285511351 IErMin= 2 ErrMin= 5.71D-03
ErrMax= 5.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-04 BMatP= 4.06D-02
IDIUse=3 WtCom= 9.43D-01 WtEn= 5.71D-02
Coeff-Com: -0.426D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.401D-01 0.104D+01
Gap= 0.784 Goal= None Shift= 0.000
RMSDP=1.05D-03 MaxDP=1.17D-02 DE=-1.80D-02 OVMax= 8.55D-03
Cycle 3 Pass 1 IDiag 1:
E= -108.953929924649 Delta-E= -0.000644413298 Rises=F Damp=F
DIIS: error= 1.66D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -108.953929924649 IErMin= 3 ErrMin= 1.66D-03
ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 7.70D-04
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02
Coeff-Com: -0.137D-01 0.827D-01 0.931D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.134D-01 0.813D-01 0.932D+00
Gap= 0.783 Goal= None Shift= 0.000
RMSDP=1.78D-04 MaxDP=1.24D-03 DE=-6.44D-04 OVMax= 2.14D-03
Cycle 4 Pass 1 IDiag 1:
E= -108.953971978895 Delta-E= -0.000042054246 Rises=F Damp=F
DIIS: error= 3.38D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -108.953971978895 IErMin= 4 ErrMin= 3.38D-04
ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 3.31D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03
Coeff-Com: 0.369D-02-0.576D-01-0.158D+00 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.368D-02-0.574D-01-0.157D+00 0.121D+01
Gap= 0.783 Goal= None Shift= 0.000
RMSDP=7.25D-05 MaxDP=5.53D-04 DE=-4.21D-05 OVMax= 5.65D-04
Cycle 5 Pass 1 IDiag 1:
E= -108.953974607215 Delta-E= -0.000002628320 Rises=F Damp=F
DIIS: error= 2.40D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -108.953974607215 IErMin= 5 ErrMin= 2.40D-05
ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 1.93D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01
Coeff: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01
Gap= 0.783 Goal= None Shift= 0.000
RMSDP=5.44D-06 MaxDP=4.75D-05 DE=-2.63D-06 OVMax= 3.32D-05
Cycle 6 Pass 1 IDiag 1:
E= -108.953974618258 Delta-E= -0.000000011043 Rises=F Damp=F
DIIS: error= 4.30D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -108.953974618258 IErMin= 6 ErrMin= 4.30D-06
ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 7.19D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01
Coeff: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01
Gap= 0.783 Goal= None Shift= 0.000
RMSDP=1.44D-06 MaxDP=1.29D-05 DE=-1.10D-08 OVMax= 1.05D-05
Cycle 7 Pass 1 IDiag 1:
E= -108.953974618718 Delta-E= -0.000000000460 Rises=F Damp=F
DIIS: error= 3.94D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -108.953974618718 IErMin= 7 ErrMin= 3.94D-07
ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.89D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00
Coeff-Com: 0.123D+01
Coeff: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00
Coeff: 0.123D+01
Gap= 0.783 Goal= None Shift= 0.000
RMSDP=9.34D-08 MaxDP=7.89D-07 DE=-4.60D-10 OVMax= 8.20D-07
Cycle 8 Pass 1 IDiag 1:
E= -108.953974618721 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 2.57D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -108.953974618721 IErMin= 8 ErrMin= 2.57D-08
ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-14 BMatP= 1.98D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01
Coeff-Com: -0.185D+00 0.116D+01
Coeff: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01
Coeff: -0.185D+00 0.116D+01
Gap= 0.783 Goal= None Shift= 0.000
RMSDP=6.11D-09 MaxDP=3.67D-08 DE=-3.07D-12 OVMax= 4.41D-08
SCF Done: E(ROHF) = -108.953974619 A.U. after 8 cycles
NFock= 8 Conv=0.61D-08 -V/T= 2.0023
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.087078528021D+02 PE=-3.028994378487D+02 EE= 6.163925155688D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Mar 29 19:28:22 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= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.19D-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 1.17D-04
Largest core mixing into a valence orbital is 7.00D-05
Largest valence mixing into a core orbital is 1.17D-04
Largest core mixing into a valence orbital is 7.00D-05
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21
Singles contribution to E2= -0.3767242052D-16
Leave Link 801 at Fri Mar 29 19:28:23 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= 4 MOrb= 5 LenV= 33371258
LASXX= 4769 LTotXX= 4769 LenRXX= 10489
LTotAB= 5720 MaxLAS= 36660 LenRXY= 0
NonZer= 15258 LenScr= 720896 LnRSAI= 36660
LnScr1= 720896 LExtra= 0 Total= 1488941
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 5 LenV= 33371258
LASXX= 4769 LTotXX= 4769 LenRXX= 8489
LTotAB= 3720 MaxLAS= 36660 LenRXY= 0
NonZer= 13258 LenScr= 720896 LnRSAI= 36660
LnScr1= 720896 LExtra= 0 Total= 1486941
MaxDsk= -1 SrtSym= T 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 = 0.1430930004D-01 E2= -0.4094208792D-01
alpha-beta T2 = 0.7880981635D-01 E2= -0.2247419825D+00
beta-beta T2 = 0.1430930004D-01 E2= -0.4094208792D-01
ANorm= 0.1052344248D+01
E2 = -0.3066261583D+00 EUMP2 = -0.10926060077703D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10895397462D+03 E(PMP2)= -0.10926060078D+03
Leave Link 804 at Fri Mar 29 19:28:23 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=906303.
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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.14089300D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 6.1432809D-02 conv= 1.00D-05.
RLE energy= -0.3007686783
E3= 0.45626246D-02 EROMP3= -0.10925603815D+03
E4(SDQ)= -0.87775873D-02 ROMP4(SDQ)= -0.10926481574D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.30065460 E(Corr)= -109.25462922
NORM(A)= 0.10499792D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.7169672D-01 conv= 1.00D-05.
RLE energy= -0.2998997979
DE(Corr)= -0.29582987 E(CORR)= -109.24980449 Delta= 4.82D-03
NORM(A)= 0.10494542D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.1032182D-01 conv= 1.00D-05.
RLE energy= -0.3058194965
DE(Corr)= -0.29794963 E(CORR)= -109.25192425 Delta=-2.12D-03
NORM(A)= 0.10525079D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.2819859D-01 conv= 1.00D-05.
RLE energy= -0.3100021651
DE(Corr)= -0.30457531 E(CORR)= -109.25854993 Delta=-6.63D-03
NORM(A)= 0.10570364D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.2902896D-02 conv= 1.00D-05.
RLE energy= -0.3093178207
DE(Corr)= -0.31059868 E(CORR)= -109.26457330 Delta=-6.02D-03
NORM(A)= 0.10561524D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.3022452D-02 conv= 1.00D-05.
RLE energy= -0.3094571524
DE(Corr)= -0.30902176 E(CORR)= -109.26299638 Delta= 1.58D-03
NORM(A)= 0.10564599D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.0541874D-04 conv= 1.00D-05.
RLE energy= -0.3095091671
DE(Corr)= -0.30951323 E(CORR)= -109.26348785 Delta=-4.91D-04
NORM(A)= 0.10564849D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.3522807D-04 conv= 1.00D-05.
RLE energy= -0.3095089473
DE(Corr)= -0.30950904 E(CORR)= -109.26348365 Delta= 4.19D-06
NORM(A)= 0.10564851D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.2211924D-05 conv= 1.00D-05.
RLE energy= -0.3095092674
DE(Corr)= -0.30950925 E(CORR)= -109.26348387 Delta=-2.14D-07
NORM(A)= 0.10564852D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.2781681D-06 conv= 1.00D-05.
RLE energy= -0.3095092616
DE(Corr)= -0.30950923 E(CORR)= -109.26348385 Delta= 2.09D-08
NORM(A)= 0.10564852D+01
CI/CC converged in 10 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.28D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 7 7 9 9 -0.104217D+00
ABAB 6 6 8 8 -0.104217D+00
Largest amplitude= 1.04D-01
Time for triples= 9.46 seconds.
T4(CCSD)= -0.12572068D-01
T5(CCSD)= 0.58326080D-03
CCSD(T)= -0.10927547265D+03
Discarding MO integrals.
Leave Link 913 at Fri Mar 29 19:28:49 2019, MaxMem= 33554432 cpu: 13.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
(PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -15.68678 -15.68340 -1.47039 -0.77446 -0.62613
Alpha occ. eigenvalues -- -0.60769 -0.60769
Alpha virt. eigenvalues -- 0.17507 0.17507 0.59428 0.82050 0.87253
Alpha virt. eigenvalues -- 0.87253 0.99211 1.05079 1.05079 1.14270
Alpha virt. eigenvalues -- 1.64208 1.75775 1.75775 1.88092 1.88092
Alpha virt. eigenvalues -- 2.29822 2.29822 2.87323 2.99522 2.99522
Alpha virt. eigenvalues -- 3.28135
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -15.68678 -15.68340 -1.47039 -0.77446 -0.62613
1 1 N 1S 0.70491 0.70543 -0.15745 -0.14251 -0.05426
2 2S 0.01032 0.01161 0.33292 0.32662 0.09566
3 3S -0.00160 -0.00459 0.19434 0.42195 0.33041
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 -0.00137 -0.00236 -0.21756 0.21572 0.45429
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 0.00058 0.00138 -0.03632 0.11398 0.21341
10 6D 0 0.00040 0.00121 0.02852 -0.01341 -0.02498
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 0.70491 -0.70543 -0.15745 0.14251 -0.05426
16 2S 0.01032 -0.01161 0.33292 -0.32662 0.09566
17 3S -0.00160 0.00459 0.19434 -0.42195 0.33041
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 0.00137 -0.00236 0.21756 0.21572 -0.45429
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 -0.00058 0.00138 0.03632 0.11398 -0.21341
24 6D 0 0.00040 -0.00121 0.02852 0.01341 -0.02498
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
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- -0.60769 -0.60769 0.17507 0.17507 0.59428
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.10592
2 2S 0.00000 0.00000 0.00000 0.00000 0.16786
3 3S 0.00000 0.00000 0.00000 0.00000 3.92943
4 4PX 0.42635 0.00000 0.42789 0.00000 0.00000
5 4PY 0.00000 0.42635 0.00000 0.42789 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06131
7 5PX 0.25717 0.00000 0.67648 0.00000 0.00000
8 5PY 0.00000 0.25717 0.00000 0.67648 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.62842
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.05363
11 6D+1 -0.04751 0.00000 0.01297 0.00000 0.00000
12 6D-1 0.00000 -0.04751 0.00000 0.01297 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 0.00000 0.00000 0.10592
16 2S 0.00000 0.00000 0.00000 0.00000 -0.16786
17 3S 0.00000 0.00000 0.00000 0.00000 -3.92943
18 4PX 0.42635 0.00000 -0.42789 0.00000 0.00000
19 4PY 0.00000 0.42635 0.00000 -0.42789 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06131
21 5PX 0.25717 0.00000 -0.67648 0.00000 0.00000
22 5PY 0.00000 0.25717 0.00000 -0.67648 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.62842
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.05363
25 6D+1 0.04751 0.00000 0.01297 0.00000 0.00000
26 6D-1 0.00000 0.04751 0.00000 0.01297 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
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.82050 0.87253 0.87253 0.99211 1.05079
1 1 N 1S 0.02278 0.00000 0.00000 -0.03709 0.00000
2 2S 0.30262 0.00000 0.00000 1.04132 0.00000
3 3S -0.00243 0.00000 0.00000 -0.93367 0.00000
4 4PX 0.00000 0.64263 0.00000 0.00000 -0.73259
5 4PY 0.00000 0.00000 0.64263 0.00000 0.00000
6 4PZ -0.46064 0.00000 0.00000 0.26873 0.00000
7 5PX 0.00000 -0.61994 0.00000 0.00000 1.15662
8 5PY 0.00000 0.00000 -0.61994 0.00000 0.00000
9 5PZ 0.94525 0.00000 0.00000 -0.18137 0.00000
10 6D 0 0.07172 0.00000 0.00000 0.06371 0.00000
11 6D+1 0.00000 -0.10340 0.00000 0.00000 -0.06834
12 6D-1 0.00000 0.00000 -0.10340 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 0.02278 0.00000 0.00000 -0.03709 0.00000
16 2S 0.30262 0.00000 0.00000 1.04132 0.00000
17 3S -0.00243 0.00000 0.00000 -0.93367 0.00000
18 4PX 0.00000 0.64263 0.00000 0.00000 0.73259
19 4PY 0.00000 0.00000 0.64263 0.00000 0.00000
20 4PZ 0.46064 0.00000 0.00000 -0.26873 0.00000
21 5PX 0.00000 -0.61994 0.00000 0.00000 -1.15662
22 5PY 0.00000 0.00000 -0.61994 0.00000 0.00000
23 5PZ -0.94525 0.00000 0.00000 0.18137 0.00000
24 6D 0 0.07172 0.00000 0.00000 0.06371 0.00000
25 6D+1 0.00000 0.10340 0.00000 0.00000 -0.06834
26 6D-1 0.00000 0.00000 0.10340 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
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 1.05079 1.14270 1.64208 1.75775 1.75775
1 1 N 1S 0.00000 0.04388 -0.00423 0.00000 0.00000
2 2S 0.00000 0.22555 -1.44316 0.00000 0.00000
3 3S 0.00000 -0.63148 6.08031 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.73259 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.75608 0.12789 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 1.15662 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 -0.19578 -2.73193 0.00000 0.00000
10 6D 0 0.00000 0.23020 0.21621 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.06834 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.65321 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.65321
15 2 N 1S 0.00000 -0.04388 0.00423 0.00000 0.00000
16 2S 0.00000 -0.22555 1.44316 0.00000 0.00000
17 3S 0.00000 0.63148 -6.08031 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.73259 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.75608 0.12789 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -1.15662 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 -0.19578 -2.73193 0.00000 0.00000
24 6D 0 0.00000 -0.23020 -0.21621 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.06834 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.65321 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.65321
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.88092 1.88092 2.29822 2.29822 2.87323
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06090
2 2S 0.00000 0.00000 0.00000 0.00000 -0.73059
3 3S 0.00000 0.00000 0.00000 0.00000 0.32881
4 4PX 0.00000 0.28894 0.00000 0.00000 0.00000
5 4PY 0.28894 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.36633
7 5PX 0.00000 -0.06879 0.00000 0.00000 0.00000
8 5PY -0.06879 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.54943
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.83441
11 6D+1 0.00000 0.59537 0.00000 0.00000 0.00000
12 6D-1 0.59537 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.77701 0.00000
14 6D-2 0.00000 0.00000 0.77701 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06090
16 2S 0.00000 0.00000 0.00000 0.00000 -0.73059
17 3S 0.00000 0.00000 0.00000 0.00000 0.32881
18 4PX 0.00000 0.28894 0.00000 0.00000 0.00000
19 4PY 0.28894 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.36633
21 5PX 0.00000 -0.06879 0.00000 0.00000 0.00000
22 5PY -0.06879 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.54943
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.83441
25 6D+1 0.00000 -0.59537 0.00000 0.00000 0.00000
26 6D-1 -0.59537 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 -0.77701 0.00000
28 6D-2 0.00000 0.00000 -0.77701 0.00000 0.00000
26 27 28
(PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 2.99522 2.99522 3.28135
1 1 N 1S 0.00000 0.00000 -0.03537
2 2S 0.00000 0.00000 0.47896
3 3S 0.00000 0.00000 3.21791
4 4PX -0.24184 0.00000 0.00000
5 4PY 0.00000 -0.24184 0.00000
6 4PZ 0.00000 0.00000 -1.06966
7 5PX -0.46300 0.00000 0.00000
8 5PY 0.00000 -0.46300 0.00000
9 5PZ 0.00000 0.00000 -1.63265
10 6D 0 0.00000 0.00000 1.19994
11 6D+1 1.10250 0.00000 0.00000
12 6D-1 0.00000 1.10250 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 0.03537
16 2S 0.00000 0.00000 -0.47896
17 3S 0.00000 0.00000 -3.21791
18 4PX 0.24184 0.00000 0.00000
19 4PY 0.00000 0.24184 0.00000
20 4PZ 0.00000 0.00000 -1.06966
21 5PX 0.46300 0.00000 0.00000
22 5PY 0.00000 0.46300 0.00000
23 5PZ 0.00000 0.00000 -1.63265
24 6D 0 0.00000 0.00000 -1.19994
25 6D+1 1.10250 0.00000 0.00000
26 6D-1 0.00000 1.10250 0.00000
27 6D+2 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04257
2 2S -0.08869 0.22691
3 3S -0.11303 0.23405 0.32500
4 4PX 0.00000 0.00000 0.00000 0.18178
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18178
6 4PZ -0.02377 0.04145 0.19885 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10964 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10964
9 5PZ -0.02072 0.04558 0.11154 0.00000 0.00000
10 6D 0 -0.00009 0.00274 -0.00837 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.02026 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02026
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 0.00670 -0.01197 0.01372 0.00000 0.00000
16 2S -0.01197 0.01328 -0.04147 0.00000 0.00000
17 3S 0.01372 -0.04147 -0.03112 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.18178 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.18178
20 4PZ -0.04105 0.09942 -0.01678 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.10964 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10964
23 5PZ -0.00982 0.02891 -0.01536 0.00000 0.00000
24 6D 0 -0.00562 0.01148 0.00295 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.02026 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02026
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 0.30025
7 5PX 0.00000 0.06613
8 5PY 0.00000 0.00000 0.06613
9 5PZ 0.12944 0.00000 0.00000 0.05986
10 6D 0 -0.02045 0.00000 0.00000 -0.00789 0.00162
11 6D+1 0.00000 -0.01222 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.01222 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 0.04105 0.00000 0.00000 0.00982 -0.00562
16 2S -0.09942 0.00000 0.00000 -0.02891 0.01148
17 3S 0.01678 0.00000 0.00000 0.01536 0.00295
18 4PX 0.00000 0.10964 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10964 0.00000 0.00000
20 4PZ -0.20717 0.00000 0.00000 -0.08026 0.01466
21 5PX 0.00000 0.06613 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.06613 0.00000 0.00000
23 5PZ -0.08026 0.00000 0.00000 -0.03387 0.00484
24 6D 0 -0.01466 0.00000 0.00000 -0.00484 0.00126
25 6D+1 0.00000 0.01222 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.01222 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 0.00226
12 6D-1 0.00000 0.00226
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04257
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08869
17 3S 0.00000 0.00000 0.00000 0.00000 -0.11303
18 4PX -0.02026 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.02026 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02377
21 5PX -0.01222 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.01222 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02072
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00009
25 6D+1 -0.00226 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00226 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 0.22691
17 3S 0.23405 0.32500
18 4PX 0.00000 0.00000 0.18178
19 4PY 0.00000 0.00000 0.00000 0.18178
20 4PZ -0.04145 -0.19885 0.00000 0.00000 0.30025
21 5PX 0.00000 0.00000 0.10964 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.10964 0.00000
23 5PZ -0.04558 -0.11154 0.00000 0.00000 0.12944
24 6D 0 0.00274 -0.00837 0.00000 0.00000 0.02045
25 6D+1 0.00000 0.00000 0.02026 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.02026 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 0.06613
22 5PY 0.00000 0.06613
23 5PZ 0.00000 0.00000 0.05986
24 6D 0 0.00000 0.00000 0.00789 0.00162
25 6D+1 0.01222 0.00000 0.00000 0.00000 0.00226
26 6D-1 0.00000 0.01222 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 0.00226
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 1.04257
2 2S -0.08869 0.22691
3 3S -0.11303 0.23405 0.32500
4 4PX 0.00000 0.00000 0.00000 0.18178
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18178
6 4PZ -0.02377 0.04145 0.19885 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10964 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10964
9 5PZ -0.02072 0.04558 0.11154 0.00000 0.00000
10 6D 0 -0.00009 0.00274 -0.00837 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.02026 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02026
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 0.00670 -0.01197 0.01372 0.00000 0.00000
16 2S -0.01197 0.01328 -0.04147 0.00000 0.00000
17 3S 0.01372 -0.04147 -0.03112 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.18178 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.18178
20 4PZ -0.04105 0.09942 -0.01678 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.10964 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10964
23 5PZ -0.00982 0.02891 -0.01536 0.00000 0.00000
24 6D 0 -0.00562 0.01148 0.00295 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.02026 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02026
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 0.30025
7 5PX 0.00000 0.06613
8 5PY 0.00000 0.00000 0.06613
9 5PZ 0.12944 0.00000 0.00000 0.05986
10 6D 0 -0.02045 0.00000 0.00000 -0.00789 0.00162
11 6D+1 0.00000 -0.01222 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.01222 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 0.04105 0.00000 0.00000 0.00982 -0.00562
16 2S -0.09942 0.00000 0.00000 -0.02891 0.01148
17 3S 0.01678 0.00000 0.00000 0.01536 0.00295
18 4PX 0.00000 0.10964 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10964 0.00000 0.00000
20 4PZ -0.20717 0.00000 0.00000 -0.08026 0.01466
21 5PX 0.00000 0.06613 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.06613 0.00000 0.00000
23 5PZ -0.08026 0.00000 0.00000 -0.03387 0.00484
24 6D 0 -0.01466 0.00000 0.00000 -0.00484 0.00126
25 6D+1 0.00000 0.01222 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.01222 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 0.00226
12 6D-1 0.00000 0.00226
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04257
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08869
17 3S 0.00000 0.00000 0.00000 0.00000 -0.11303
18 4PX -0.02026 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.02026 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02377
21 5PX -0.01222 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.01222 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02072
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00009
25 6D+1 -0.00226 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00226 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 0.22691
17 3S 0.23405 0.32500
18 4PX 0.00000 0.00000 0.18178
19 4PY 0.00000 0.00000 0.00000 0.18178
20 4PZ -0.04145 -0.19885 0.00000 0.00000 0.30025
21 5PX 0.00000 0.00000 0.10964 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.10964 0.00000
23 5PZ -0.04558 -0.11154 0.00000 0.00000 0.12944
24 6D 0 0.00274 -0.00837 0.00000 0.00000 0.02045
25 6D+1 0.00000 0.00000 0.02026 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.02026 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 0.06613
22 5PY 0.00000 0.06613
23 5PZ 0.00000 0.00000 0.05986
24 6D 0 0.00000 0.00000 0.00789 0.00162
25 6D+1 0.01222 0.00000 0.00000 0.00000 0.00226
26 6D-1 0.00000 0.01222 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 0.00226
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 2.08514
2 2S -0.03839 0.45382
3 3S -0.04108 0.37226 0.65000
4 4PX 0.00000 0.00000 0.00000 0.36355
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36355
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.11450 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11450
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 -0.00059 0.00196 0.00000 0.00000
16 2S -0.00059 0.00598 -0.03168 0.00000 0.00000
17 3S 0.00196 -0.03168 -0.03834 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.04442 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.04442
20 4PZ -0.00401 0.05861 -0.00814 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.05383 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.05383
23 5PZ -0.00264 0.03286 -0.01876 0.00000 0.00000
24 6D 0 -0.00132 0.00786 0.00078 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.01148 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01148
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 0.60050
7 5PX 0.00000 0.13227
8 5PY 0.00000 0.00000 0.13227
9 5PZ 0.13517 0.00000 0.00000 0.11972
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00324
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 -0.00401 0.00000 0.00000 -0.00264 -0.00132
16 2S 0.05861 0.00000 0.00000 0.03286 0.00786
17 3S -0.00814 0.00000 0.00000 -0.01876 0.00078
18 4PX 0.00000 0.05383 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.05383 0.00000 0.00000
20 4PZ 0.14086 0.00000 0.00000 0.02000 0.00843
21 5PX 0.00000 0.08258 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.08258 0.00000 0.00000
23 5PZ 0.02000 0.00000 0.00000 -0.00245 -0.00065
24 6D 0 0.00843 0.00000 0.00000 -0.00065 0.00019
25 6D+1 0.00000 0.00554 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00554 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 0.00451
12 6D-1 0.00000 0.00451
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08514
16 2S 0.00000 0.00000 0.00000 0.00000 -0.03839
17 3S 0.00000 0.00000 0.00000 0.00000 -0.04108
18 4PX 0.01148 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.01148 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00554 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00554 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 0.00196 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00196 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 0.45382
17 3S 0.37226 0.65000
18 4PX 0.00000 0.00000 0.36355
19 4PY 0.00000 0.00000 0.00000 0.36355
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.60050
21 5PX 0.00000 0.00000 0.11450 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.11450 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.13517
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 0.13227
22 5PY 0.00000 0.13227
23 5PZ 0.00000 0.00000 0.11972
24 6D 0 0.00000 0.00000 0.00000 0.00324
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00451
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 0.00451
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 1.99906 0.99953 0.99953 0.00000
2 2S 0.86073 0.43036 0.43036 0.00000
3 3S 0.88700 0.44350 0.44350 0.00000
4 4PX 0.58779 0.29389 0.29389 0.00000
5 4PY 0.58779 0.29389 0.29389 0.00000
6 4PZ 0.95143 0.47571 0.47571 0.00000
7 5PX 0.38872 0.19436 0.19436 0.00000
8 5PY 0.38872 0.19436 0.19436 0.00000
9 5PZ 0.28325 0.14163 0.14163 0.00000
10 6D 0 0.01853 0.00926 0.00926 0.00000
11 6D+1 0.02349 0.01175 0.01175 0.00000
12 6D-1 0.02349 0.01175 0.01175 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 N 1S 1.99906 0.99953 0.99953 0.00000
16 2S 0.86073 0.43036 0.43036 0.00000
17 3S 0.88700 0.44350 0.44350 0.00000
18 4PX 0.58779 0.29389 0.29389 0.00000
19 4PY 0.58779 0.29389 0.29389 0.00000
20 4PZ 0.95143 0.47571 0.47571 0.00000
21 5PX 0.38872 0.19436 0.19436 0.00000
22 5PY 0.38872 0.19436 0.19436 0.00000
23 5PZ 0.28325 0.14163 0.14163 0.00000
24 6D 0 0.01853 0.00926 0.00926 0.00000
25 6D+1 0.02349 0.01175 0.01175 0.00000
26 6D-1 0.02349 0.01175 0.01175 0.00000
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 6.227000 0.773000
2 N 0.773000 6.227000
Atomic-Atomic Spin Densities.
1 2
1 N 0.000000 0.000000
2 N 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 N 0.000000 0.000000
2 N 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 0.000000
2 N 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 38.8425
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.1447 YY= -10.1447 ZZ= -11.6582
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5045 YY= 0.5045 ZZ= -1.0090
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.0859 YYYY= -8.0859 ZZZZ= -30.4873 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.6953 XXZZ= -5.9874 YYZZ= -5.9874
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.359835887100D+01 E-N=-3.028994379292D+02 KE= 1.087078528021D+02
Symmetry AG KE= 5.336840656130D+01
Symmetry B1G KE= 1.359353751919D-34
Symmetry B2G KE= 4.505998303399D-32
Symmetry B3G KE= 3.357108814627D-32
Symmetry AU KE= 5.143813119983D-34
Symmetry B1U KE= 4.886833426907D+01
Symmetry B2U KE= 3.235555985858D+00
Symmetry B3U KE= 3.235555985858D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -15.686785 22.117202
2 (SGU)--O -15.683404 22.146064
3 (SGG)--O -1.470388 2.542075
4 (SGU)--O -0.774458 2.288103
5 (SGG)--O -0.626131 2.024926
6 (PIU)--O -0.607687 1.617778
7 (PIU)--O -0.607687 1.617778
8 (PIG)--V 0.175068 1.770542
9 (PIG)--V 0.175068 1.770542
10 (SGU)--V 0.594281 1.531487
11 (SGG)--V 0.820497 1.736233
12 (PIU)--V 0.872530 2.484362
13 (PIU)--V 0.872530 2.484362
14 (SGG)--V 0.992112 2.822027
15 (PIG)--V 1.050787 3.075868
16 (PIG)--V 1.050787 3.075868
17 (SGU)--V 1.142702 3.812122
18 (SGU)--V 1.642082 3.474745
19 (DLTG)--V 1.757754 2.648502
20 (DLTG)--V 1.757754 2.648502
21 (PIU)--V 1.880920 3.088124
22 (PIU)--V 1.880920 3.088124
23 (DLTU)--V 2.298223 3.158054
24 (DLTU)--V 2.298223 3.158054
25 (SGG)--V 2.873235 4.100948
26 (PIG)--V 2.995224 4.024167
27 (PIG)--V 2.995224 4.024167
28 (SGU)--V 3.281351 6.231394
Total kinetic energy from orbitals= 1.087078528021D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 N(14) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Mar 29 19:28:50 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVDZ\N2\LOOS\29-Mar-2019\0\\#
p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\Version
=ES64L-G09RevD.01\State=1-SGG\HF=-108.9539746\MP2=-109.2606008\MP3=-10
9.2560382\PUHF=-108.9539746\PMP2-0=-109.2606008\MP4SDQ=-109.2648157\CC
SD=-109.2634838\CCSD(T)=-109.2754727\RMSD=6.105e-09\PG=D*H [C*(N1.N1)]
\\@
Boundary, n. In political geography, an imaginary
line between two nations, separating the imaginary
rights of one from the imaginary rights of another.
-- Ambrose Bierce
Job cpu time: 0 days 0 hours 0 minutes 14.8 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Mar 29 19:28:50 2019.
Reference in New Issue View Git Blame Copy Permalink