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srDFT_G2/Ref/Molecules/g09/NH.out

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g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=NH.inp
Output=NH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39990.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39991.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:01:44 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
N
H 1 RNH
Variables:
RNH 1.04473
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 14 1
AtmWgt= 14.0030740 1.0078250
NucSpn= 2 1
AtZEff= 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000
NMagM= 0.4037610 2.7928460
AtZNuc= 7.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.044733
---------------------------------------------------------------------
Stoichiometry HN(3)
Framework group C*V[C*(HN)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.130592
2 1 0 0.000000 0.000000 -0.914141
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012
Leave Link 202 at Tue Mar 26 00:01:44 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: 2 primitive shells out of 27 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255
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 0.246782359255
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 0.246782359255
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.246782359255
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 0.246782359255
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.246782359255
0.8170000000D+00 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.727476514787
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.727476514787
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.727476514787
0.7270000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
There are 10 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 4 symmetry adapted basis functions of B2 symmetry.
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
5 alpha electrons 3 beta electrons
nuclear repulsion energy 3.5456343097 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:01:44 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= 19 RedAO= T EigKep= 9.67D-02 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -54.8328927127313
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 3-SG.
Leave Link 401 at Tue Mar 26 00:01:44 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=868738.
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
LenX= 33522678 LenY= 33521796
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -54.9526876666317
DIIS: error= 3.19D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -54.9526876666317 IErMin= 1 ErrMin= 3.19D-02
ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-02 BMatP= 1.75D-02
IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.309 Goal= None Shift= 0.000
GapD= 0.309 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.90D-03 MaxDP=3.62D-02 OVMax= 2.96D-02
Cycle 2 Pass 1 IDiag 1:
E= -54.9556865630105 Delta-E= -0.002998896379 Rises=F Damp=T
DIIS: error= 1.75D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -54.9556865630105 IErMin= 2 ErrMin= 1.75D-02
ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-03 BMatP= 1.75D-02
IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01
Coeff-Com: -0.104D+01 0.204D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.856D+00 0.186D+01
Gap= 0.308 Goal= None Shift= 0.000
RMSDP=1.93D-03 MaxDP=2.07D-02 DE=-3.00D-03 OVMax= 1.04D-02
Cycle 3 Pass 1 IDiag 1:
E= -54.9593394745026 Delta-E= -0.003652911492 Rises=F Damp=F
DIIS: error= 1.62D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -54.9593394745026 IErMin= 3 ErrMin= 1.62D-03
ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 4.93D-03
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02
Coeff-Com: -0.142D+00 0.227D+00 0.915D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.139D+00 0.223D+00 0.916D+00
Gap= 0.307 Goal= None Shift= 0.000
RMSDP=3.78D-04 MaxDP=4.29D-03 DE=-3.65D-03 OVMax= 4.70D-03
Cycle 4 Pass 1 IDiag 1:
E= -54.9594186332545 Delta-E= -0.000079158752 Rises=F Damp=F
DIIS: error= 4.75D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -54.9594186332545 IErMin= 4 ErrMin= 4.75D-04
ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 5.67D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03
Coeff-Com: 0.121D+00-0.229D+00-0.238D+00 0.135D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.121D+00-0.228D+00-0.237D+00 0.134D+01
Gap= 0.308 Goal= None Shift= 0.000
RMSDP=2.23D-04 MaxDP=2.09D-03 DE=-7.92D-05 OVMax= 2.13D-03
Cycle 5 Pass 1 IDiag 1:
E= -54.9594290226650 Delta-E= -0.000010389410 Rises=F Damp=F
DIIS: error= 1.27D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -54.9594290226650 IErMin= 5 ErrMin= 1.27D-04
ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 5.85D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
Coeff-Com: 0.363D-01-0.671D-01-0.587D-01 0.353D+00 0.737D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.362D-01-0.670D-01-0.586D-01 0.352D+00 0.737D+00
Gap= 0.308 Goal= None Shift= 0.000
RMSDP=1.85D-05 MaxDP=1.19D-04 DE=-1.04D-05 OVMax= 1.47D-04
Cycle 6 Pass 1 IDiag 1:
E= -54.9594292005545 Delta-E= -0.000000177889 Rises=F Damp=F
DIIS: error= 3.18D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -54.9594292005545 IErMin= 6 ErrMin= 3.18D-05
ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01
Coeff: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01
Gap= 0.308 Goal= None Shift= 0.000
RMSDP=1.23D-05 MaxDP=7.93D-05 DE=-1.78D-07 OVMax= 1.07D-04
Cycle 7 Pass 1 IDiag 1:
E= -54.9594292309158 Delta-E= -0.000000030361 Rises=F Damp=F
DIIS: error= 2.39D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -54.9594292309158 IErMin= 7 ErrMin= 2.39D-06
ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 3.23D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00
Coeff-Com: 0.110D+01
Coeff: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00
Coeff: 0.110D+01
Gap= 0.308 Goal= None Shift= 0.000
RMSDP=1.45D-06 MaxDP=8.41D-06 DE=-3.04D-08 OVMax= 1.36D-05
Cycle 8 Pass 1 IDiag 1:
E= -54.9594292312252 Delta-E= -0.000000000309 Rises=F Damp=F
DIIS: error= 3.03D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -54.9594292312252 IErMin= 8 ErrMin= 3.03D-07
ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 1.44D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01
Coeff-Com: -0.110D+00 0.112D+01
Coeff: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01
Coeff: -0.110D+00 0.112D+01
Gap= 0.308 Goal= None Shift= 0.000
RMSDP=2.08D-07 MaxDP=1.21D-06 DE=-3.09D-10 OVMax= 1.66D-06
Cycle 9 Pass 1 IDiag 1:
E= -54.9594292312306 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 2.46D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -54.9594292312306 IErMin= 9 ErrMin= 2.46D-08
ErrMax= 2.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 2.65D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02
Coeff-Com: 0.200D-02-0.110D+00 0.111D+01
Coeff: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02
Coeff: 0.200D-02-0.110D+00 0.111D+01
Gap= 0.308 Goal= None Shift= 0.000
RMSDP=6.67D-09 MaxDP=5.42D-08 DE=-5.43D-12 OVMax= 4.50D-08
SCF Done: E(ROHF) = -54.9594292312 A.U. after 9 cycles
NFock= 9 Conv=0.67D-08 -V/T= 2.0007
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 5.491840535845D+01 PE=-1.365127814383D+02 EE= 2.308931253892D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 8.79D-05
Largest core mixing into a valence orbital is 2.29D-05
Largest valence mixing into a core orbital is 1.46D-04
Largest core mixing into a valence orbital is 6.24D-05
Range of M.O.s used for correlation: 2 19
NBasis= 19 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 18 NOA= 4 NOB= 2 NVA= 14 NVB= 16
Singles contribution to E2= -0.4232759118D-02
Leave Link 801 at Tue Mar 26 00:01:45 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= 4 LenV= 33383996
LASXX= 2427 LTotXX= 2427 LenRXX= 2427
LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120
NonZer= 16848 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 738443
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 2 LenV= 33383996
LASXX= 1396 LTotXX= 1396 LenRXX= 7560
LTotAB= 1113 MaxLAS= 7560 LenRXY= 1113
NonZer= 8424 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 729569
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.6288961371D-02 E2= -0.2223970658D-01
alpha-beta T2 = 0.2376491865D-01 E2= -0.8148592299D-01
beta-beta T2 = 0.8210685255D-03 E2= -0.2832375807D-02
ANorm= 0.1016386773D+01
E2 = -0.1107907645D+00 EUMP2 = -0.55070219995729D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.54959429231D+02 E(PMP2)= -0.55070219996D+02
Leave Link 804 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 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=840442.
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= 190 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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.18560462D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1013039D-02 conv= 1.00D-05.
RLE energy= -0.1091568089
E3= -0.16893412D-01 EROMP3= -0.55087113408D+02
E4(SDQ)= -0.22096342D-02 ROMP4(SDQ)= -0.55089323042D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.10912975 E(Corr)= -55.068558978
NORM(A)= 0.10158313D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.0872629D-01 conv= 1.00D-05.
RLE energy= -0.1112514249
DE(Corr)= -0.12575012 E(CORR)= -55.085179353 Delta=-1.66D-02
NORM(A)= 0.10164737D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 9.8649627D-02 conv= 1.00D-05.
RLE energy= -0.1176741501
DE(Corr)= -0.12616198 E(CORR)= -55.085591210 Delta=-4.12D-04
NORM(A)= 0.10186940D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.6102773D-02 conv= 1.00D-05.
RLE energy= -0.1460098826
DE(Corr)= -0.12758851 E(CORR)= -55.087017740 Delta=-1.43D-03
NORM(A)= 0.10318770D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.0217215D-02 conv= 1.00D-05.
RLE energy= -0.1305968960
DE(Corr)= -0.13373438 E(CORR)= -55.093163611 Delta=-6.15D-03
NORM(A)= 0.10241021D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.6311499D-03 conv= 1.00D-05.
RLE energy= -0.1304646100
DE(Corr)= -0.13045298 E(CORR)= -55.089882213 Delta= 3.28D-03
NORM(A)= 0.10240782D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.4034319D-04 conv= 1.00D-05.
RLE energy= -0.1304366952
DE(Corr)= -0.13044023 E(CORR)= -55.089869465 Delta= 1.27D-05
NORM(A)= 0.10240612D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.8625514D-04 conv= 1.00D-05.
RLE energy= -0.1304327766
DE(Corr)= -0.13043202 E(CORR)= -55.089861247 Delta= 8.22D-06
NORM(A)= 0.10240586D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.7552085D-05 conv= 1.00D-05.
RLE energy= -0.1304307632
DE(Corr)= -0.13043120 E(CORR)= -55.089860431 Delta= 8.17D-07
NORM(A)= 0.10240575D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2180874D-05 conv= 1.00D-05.
RLE energy= -0.1304306262
DE(Corr)= -0.13043064 E(CORR)= -55.089859874 Delta= 5.57D-07
NORM(A)= 0.10240575D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.3631382D-06 conv= 1.00D-05.
RLE energy= -0.1304306456
DE(Corr)= -0.13043066 E(CORR)= -55.089859892 Delta=-1.79D-08
NORM(A)= 0.10240575D+01
CI/CC converged in 11 iterations to DelEn=-1.79D-08 Conv= 1.00D-07 ErrA1= 4.36D-06 Conv= 1.00D-05
Largest amplitude= 4.98D-02
Time for triples= 1.33 seconds.
T4(CCSD)= -0.15782345D-02
T5(CCSD)= -0.10421781D-04
CCSD(T)= -0.55091448548D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 3.4
(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) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG)
The electronic state is 3-SG.
Alpha occ. eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899
Alpha virt. eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656
Alpha virt. eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827
Alpha virt. eigenvalues -- 2.17965 2.43244 2.43244 3.12584
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899
1 1 N 1S 0.99750 -0.20003 -0.08814 0.00000 0.00000
2 2S 0.01457 0.43922 0.19166 0.00000 0.00000
3 3S -0.00357 0.42432 0.39212 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.65767
5 4PY 0.00000 0.00000 0.00000 0.65767 0.00000
6 4PZ -0.00209 -0.11419 0.47858 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.47584
8 5PY 0.00000 0.00000 0.00000 0.47584 0.00000
9 5PZ 0.00055 -0.02268 0.29836 0.00000 0.00000
10 6D 0 0.00070 0.00918 -0.02859 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02147
12 6D-1 0.00000 0.00000 0.00000 -0.02147 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 H 1S -0.00079 0.26667 -0.34739 0.00000 0.00000
16 2S 0.00097 0.03131 -0.12118 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.02253
18 3PY 0.00000 0.00000 0.00000 0.02253 0.00000
19 3PZ -0.00115 0.04070 -0.02155 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656
1 1 N 1S 0.07354 0.03817 0.00000 0.00000 0.04264
2 2S -0.07318 -0.11161 0.00000 0.00000 -0.35960
3 3S -1.00153 0.02954 0.00000 0.00000 -0.23462
4 4PX 0.00000 0.00000 -0.96889 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.96889 0.00000
6 4PZ 0.24961 0.28115 0.00000 0.00000 -0.82738
7 5PX 0.00000 0.00000 1.07656 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 1.07656 0.00000
9 5PZ 0.61841 0.40164 0.00000 0.00000 1.39218
10 6D 0 -0.02650 0.17361 0.00000 0.00000 -0.03825
11 6D+1 0.00000 0.00000 0.00320 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00320 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 H 1S 0.05184 1.27445 0.00000 0.00000 0.37144
16 2S 1.63831 -0.77364 0.00000 0.00000 0.49346
17 3PX 0.00000 0.00000 -0.02527 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 -0.02527 0.00000
19 3PZ 0.03470 -0.22238 0.00000 0.00000 0.26736
11 12 13 14 15
V V V V V
Eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827
1 1 N 1S 0.02176 0.00000 0.00000 0.00000 0.00000
2 2S -1.66360 0.00000 0.00000 0.00000 0.00000
3 3S 2.58042 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 -0.06212 0.00000 0.00000
5 4PY 0.00000 -0.06212 0.00000 0.00000 0.00000
6 4PZ 0.10053 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 -0.27597 0.00000 0.00000
8 5PY 0.00000 -0.27597 0.00000 0.00000 0.00000
9 5PZ -0.88367 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00614 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 -0.33827 0.00000 0.00000
12 6D-1 0.00000 -0.33827 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
15 2 H 1S -0.39496 0.00000 0.00000 0.00000 0.00000
16 2S -1.07091 0.00000 0.00000 0.00000 0.00000
17 3PX 0.00000 0.00000 0.86675 0.00000 0.00000
18 3PY 0.00000 0.86675 0.00000 0.00000 0.00000
19 3PZ -0.29932 0.00000 0.00000 0.00000 0.00000
16 17 18 19
V V V V
Eigenvalues -- 2.17965 2.43244 2.43244 3.12584
1 1 N 1S 0.01495 0.00000 0.00000 0.05773
2 2S -0.54871 0.00000 0.00000 -0.11058
3 3S -0.01648 0.00000 0.00000 -1.54905
4 4PX 0.00000 0.00000 -0.01232 0.00000
5 4PY 0.00000 -0.01232 0.00000 0.00000
6 4PZ 0.63244 0.00000 0.00000 0.68642
7 5PX 0.00000 0.00000 -0.24322 0.00000
8 5PY 0.00000 -0.24322 0.00000 0.00000
9 5PZ -0.18717 0.00000 0.00000 1.05051
10 6D 0 0.43677 0.00000 0.00000 -1.32854
11 6D+1 0.00000 0.00000 1.03556 0.00000
12 6D-1 0.00000 1.03556 0.00000 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 H 1S -0.04403 0.00000 0.00000 1.72234
16 2S 0.25030 0.00000 0.00000 0.54438
17 3PX 0.00000 0.00000 0.76776 0.00000
18 3PY 0.00000 0.76776 0.00000 0.00000
19 3PZ 0.98569 0.00000 0.00000 1.36815
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04280
2 2S -0.09022 0.22986
3 3S -0.12301 0.26147 0.33382
4 4PX 0.00000 0.00000 0.00000 0.43253
5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253
6 4PZ -0.02142 0.04154 0.13921 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31295 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31295
9 5PZ -0.02121 0.04723 0.10737 0.00000 0.00000
10 6D 0 0.00139 -0.00144 -0.00732 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01412 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01412
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 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000
16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.01482 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.01482
19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.24208
7 5PX 0.00000 0.22643
8 5PY 0.00000 0.00000 0.22643
9 5PZ 0.14538 0.00000 0.00000 0.08954
10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090
11 6D+1 0.00000 -0.01022 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.01022 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 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238
16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375
17 3PX 0.00000 0.01072 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.01072 0.00000 0.00000
19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099
11 12 13 14 15
11 6D+1 0.00046
12 6D-1 0.00000 0.00046
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179
16 2S 0.00000 0.00000 0.00000 0.00000 0.05045
17 3PX -0.00048 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 -0.00048 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834
16 17 18 19
16 2S 0.01567
17 3PX 0.00000 0.00051
18 3PY 0.00000 0.00000 0.00051
19 3PZ 0.00388 0.00000 0.00000 0.00212
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04280
2 2S -0.09022 0.22986
3 3S -0.12301 0.26147 0.33382
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.02142 0.04154 0.13921 0.00000 0.00000
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 -0.02121 0.04723 0.10737 0.00000 0.00000
10 6D 0 0.00139 -0.00144 -0.00732 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 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000
16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.24208
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.14538 0.00000 0.00000 0.08954
10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090
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 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238
16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179
16 2S 0.00000 0.00000 0.00000 0.00000 0.05045
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834
16 17 18 19
16 2S 0.01567
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000
19 3PZ 0.00388 0.00000 0.00000 0.00212
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08559
2 2S -0.03905 0.45972
3 3S -0.04471 0.41586 0.66764
4 4PX 0.00000 0.00000 0.00000 0.43253
5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.16341 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16341
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 H 1S -0.00221 0.03027 -0.02167 0.00000 0.00000
16 2S 0.00080 -0.00757 -0.04695 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00282 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00282
19 3PZ -0.00138 0.01145 0.00563 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.48416
7 5PX 0.00000 0.22643
8 5PY 0.00000 0.00000 0.22643
9 5PZ 0.15182 0.00000 0.00000 0.17907
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00180
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 H 1S 0.12348 0.00000 0.00000 0.13301 0.00764
16 2S 0.01777 0.00000 0.00000 0.03375 0.00034
17 3PX 0.00000 0.00363 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00363 0.00000 0.00000
19 3PZ 0.01210 0.00000 0.00000 0.00154 0.00043
11 12 13 14 15
11 6D+1 0.00046
12 6D-1 0.00000 0.00046
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.38359
16 2S 0.00000 0.00000 0.00000 0.00000 0.06910
17 3PX 0.00018 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00018 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19
16 2S 0.03133
17 3PX 0.00000 0.00051
18 3PY 0.00000 0.00000 0.00051
19 3PZ 0.00000 0.00000 0.00000 0.00424
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.99904 0.99952 0.99952 0.00000
2 2S 0.87068 0.43534 0.43534 0.00000
3 3S 0.97580 0.48790 0.48790 0.00000
4 4PX 0.59875 0.59875 0.00000 0.59875
5 4PY 0.59875 0.59875 0.00000 0.59875
6 4PZ 0.78932 0.39466 0.39466 0.00000
7 5PX 0.39347 0.39347 0.00000 0.39347
8 5PY 0.39347 0.39347 0.00000 0.39347
9 5PZ 0.49919 0.24960 0.24960 0.00000
10 6D 0 0.01021 0.00510 0.00510 0.00000
11 6D+1 0.00064 0.00064 0.00000 0.00064
12 6D-1 0.00064 0.00064 0.00000 0.00064
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.72319 0.36159 0.36159 0.00000
16 2S 0.09856 0.04928 0.04928 0.00000
17 3PX 0.00714 0.00714 0.00000 0.00714
18 3PY 0.00714 0.00714 0.00000 0.00714
19 3PZ 0.03401 0.01700 0.01700 0.00000
Condensed to atoms (all electrons):
1 2
1 N 6.818300 0.311664
2 H 0.311664 0.558371
Atomic-Atomic Spin Densities.
1 2
1 N 1.972462 0.013262
2 H 0.013262 0.001015
Mulliken charges and spin densities:
1 2
1 N -0.129965 1.985723
2 H 0.129965 0.014277
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 16.6535
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.6409 Tot= 1.6409
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.0679 YY= -6.0679 ZZ= -5.6764
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1305 YY= -0.1305 ZZ= 0.2610
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1735 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3058 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.3058 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.8226 YYYY= -4.8226 ZZZZ= -7.9448 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.6075 XXZZ= -2.3773 YYZZ= -2.3773
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.545634309682D+00 E-N=-1.365127814073D+02 KE= 5.491840535845D+01
Symmetry A1 KE= 5.130872548119D+01
Symmetry A2 KE= 2.810154492295D-51
Symmetry B1 KE= 1.804839938631D+00
Symmetry B2 KE= 1.804839938631D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.633719 22.146396
2 O -1.150071 1.931122
3 O -0.579062 1.576845
4 O -0.528990 1.804840
5 O -0.528990 1.804840
6 V 0.190409 0.713724
7 V 0.742539 1.852146
8 V 0.900029 2.677568
9 V 0.900029 2.677568
10 V 0.956559 2.509906
11 V 1.226417 2.724758
12 V 1.428357 1.984100
13 V 1.428357 1.984100
14 V 1.968265 2.859500
15 V 1.968265 2.859500
16 V 2.179650 3.396850
17 V 2.432441 3.177893
18 V 2.432441 3.177893
19 V 3.125843 4.600905
Total kinetic energy from orbitals= 5.852808523571D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.120353 1.120353 -2.240706
2 Atom -0.106700 -0.106700 0.213399
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -2.2407 -86.419 -30.836 -28.826 0.0000 0.0000 1.0000
1 N(14) Bbb 1.1204 43.210 15.418 14.413 0.0000 1.0000 0.0000
Bcc 1.1204 43.210 15.418 14.413 1.0000 0.0000 0.0000
Baa -0.1067 -56.930 -20.314 -18.990 1.0000 0.0000 0.0000
2 H(1) Bbb -0.1067 -56.930 -20.314 -18.990 0.0000 1.0000 0.0000
Bcc 0.2134 113.860 40.628 37.980 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:01:53 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\H1N1(3)\LOOS\26-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447328\\Ve
rsion=ES64L-G09RevD.01\State=3-SG\HF=-54.9594292\MP2=-55.07022\MP3=-55
.0871134\PUHF=-54.9594292\PMP2-0=-55.07022\MP4SDQ=-55.089323\CCSD=-55.
0898599\CCSD(T)=-55.0914485\RMSD=6.668e-09\PG=C*V [C*(H1N1)]\\@
10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY
MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR
WISDOM, IN THE GRAVE, WHITHER THOU GOEST.
11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO
THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO
THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET
FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL.
12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES
THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE
CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL
TIME, WHEN IT FALLETH SUDDENLY UPON THEM.
ECCLESIASTES 9
Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:01:53 2019.
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