1355 lines
75 KiB
Plaintext
1355 lines
75 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=CN.inp
|
|
Output=CN.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39865.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39866.
|
|
|
|
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
|
|
25-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 Mon Mar 25 23:50:11 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 2
|
|
C
|
|
N 1 R
|
|
Variables:
|
|
R 1.16945
|
|
|
|
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= 12 14
|
|
AtmWgt= 12.0000000 14.0030740
|
|
NucSpn= 0 2
|
|
AtZEff= 0.0000000 0.0000000
|
|
NQMom= 0.0000000 2.0440000
|
|
NMagM= 0.0000000 0.4037610
|
|
AtZNuc= 6.0000000 7.0000000
|
|
Leave Link 101 at Mon Mar 25 23:50:11 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 6 0 0.000000 0.000000 0.000000
|
|
2 7 0 0.000000 0.000000 1.169451
|
|
---------------------------------------------------------------------
|
|
Stoichiometry CN(2)
|
|
Framework group C*V[C*(CN)]
|
|
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 6 0 0.000000 0.000000 -0.629705
|
|
2 7 0 0.000000 0.000000 0.539747
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002
|
|
Leave Link 202 at Mon Mar 25 23:50:11 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 C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987
|
|
0.6665000000D+04 0.6935163173D-03
|
|
0.1000000000D+04 0.5341502433D-02
|
|
0.2280000000D+03 0.2713667141D-01
|
|
0.6471000000D+02 0.1019923853D+00
|
|
0.2106000000D+02 0.2755086365D+00
|
|
0.7495000000D+01 0.4510864331D+00
|
|
0.2797000000D+01 0.2875657448D+00
|
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987
|
|
0.6665000000D+04 0.7733547404D-05
|
|
0.2280000000D+03 0.2780721367D-03
|
|
0.6471000000D+02 -0.2578756542D-02
|
|
0.2106000000D+02 -0.8950876838D-02
|
|
0.7495000000D+01 -0.1060588547D+00
|
|
0.2797000000D+01 -0.1315176856D+00
|
|
0.5215000000D+00 0.1099486598D+01
|
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987
|
|
0.1596000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.189969085987
|
|
0.9439000000D+01 0.5697925159D-01
|
|
0.2002000000D+01 0.3132072115D+00
|
|
0.5456000000D+00 0.7603767417D+00
|
|
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.189969085987
|
|
0.1517000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.189969085987
|
|
0.5500000000D+00 0.1000000000D+01
|
|
Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.019973502274
|
|
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 1.019973502274
|
|
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 1.019973502274
|
|
0.2248000000D+00 0.1000000000D+01
|
|
Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.019973502274
|
|
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 1.019973502274
|
|
0.2185000000D+00 0.1000000000D+01
|
|
Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.019973502274
|
|
0.8170000000D+00 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
|
|
7 alpha electrons 6 beta electrons
|
|
nuclear repulsion energy 19.0050186023 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 Mon Mar 25 23:50:11 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= 2.15D-02 NBF= 14 2 6 6
|
|
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
|
|
Leave Link 302 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 1.52D-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= -92.1629706944037
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
|
|
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
|
|
(PI) (PI) (SG)
|
|
The electronic state of the initial guess is 2-SG.
|
|
Leave Link 401 at Mon Mar 25 23:50:12 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=941857.
|
|
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= -92.1349561435939
|
|
DIIS: error= 4.44D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -92.1349561435939 IErMin= 1 ErrMin= 4.44D-02
|
|
ErrMax= 4.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-02 BMatP= 7.88D-02
|
|
IDIUse=3 WtCom= 5.56D-01 WtEn= 4.44D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.448 Goal= None Shift= 0.000
|
|
GapD= 0.448 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=9.90D-03 MaxDP=1.24D-01 OVMax= 1.26D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -92.1437721281443 Delta-E= -0.008815984550 Rises=F Damp=F
|
|
DIIS: error= 3.61D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -92.1437721281443 IErMin= 2 ErrMin= 3.61D-02
|
|
ErrMax= 3.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-02 BMatP= 7.88D-02
|
|
IDIUse=3 WtCom= 6.39D-01 WtEn= 3.61D-01
|
|
Coeff-Com: 0.438D+00 0.562D+00
|
|
Coeff-En: 0.446D+00 0.554D+00
|
|
Coeff: 0.441D+00 0.559D+00
|
|
Gap= 0.384 Goal= None Shift= 0.000
|
|
RMSDP=6.54D-03 MaxDP=6.40D-02 DE=-8.82D-03 OVMax= 7.78D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -92.1898728453248 Delta-E= -0.046100717180 Rises=F Damp=F
|
|
DIIS: error= 1.49D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -92.1898728453248 IErMin= 3 ErrMin= 1.49D-02
|
|
ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-03 BMatP= 5.18D-02
|
|
IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01
|
|
Coeff-Com: -0.160D-01 0.231D+00 0.785D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.136D-01 0.196D+00 0.817D+00
|
|
Gap= 0.391 Goal= None Shift= 0.000
|
|
RMSDP=1.99D-03 MaxDP=3.18D-02 DE=-4.61D-02 OVMax= 2.44D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -92.1949876610073 Delta-E= -0.005114815683 Rises=F Damp=F
|
|
DIIS: error= 1.89D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -92.1949876610073 IErMin= 4 ErrMin= 1.89D-03
|
|
ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-05 BMatP= 5.57D-03
|
|
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02
|
|
Coeff-Com: -0.134D-01 0.566D-02 0.398D-01 0.968D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.132D-01 0.555D-02 0.391D-01 0.969D+00
|
|
Gap= 0.393 Goal= None Shift= 0.000
|
|
RMSDP=8.93D-04 MaxDP=9.90D-03 DE=-5.11D-03 OVMax= 3.90D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -92.1957774369713 Delta-E= -0.000789775964 Rises=F Damp=F
|
|
DIIS: error= 2.05D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -92.1957774369713 IErMin= 4 ErrMin= 1.89D-03
|
|
ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 6.89D-05
|
|
IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01
|
|
Coeff-Com: 0.648D-02 0.173D-01-0.153D+00-0.444D+00 0.157D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.117D-02 0.313D-02-0.276D-01-0.804D-01 0.110D+01
|
|
Gap= 0.396 Goal= None Shift= 0.000
|
|
RMSDP=6.71D-04 MaxDP=6.29D-03 DE=-7.90D-04 OVMax= 6.84D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -92.1961794329437 Delta-E= -0.000401995972 Rises=F Damp=F
|
|
DIIS: error= 8.44D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -92.1961794329437 IErMin= 6 ErrMin= 8.44D-04
|
|
ErrMax= 8.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 6.89D-05
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03
|
|
Coeff-Com: -0.563D-02-0.605D-01 0.286D+00-0.894D-01-0.231D+01 0.318D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.558D-02-0.600D-01 0.283D+00-0.886D-01-0.229D+01 0.316D+01
|
|
Gap= 0.398 Goal= None Shift= 0.000
|
|
RMSDP=1.13D-03 MaxDP=1.26D-02 DE=-4.02D-04 OVMax= 5.50D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -92.1964181048990 Delta-E= -0.000238671955 Rises=F Damp=F
|
|
DIIS: error= 7.34D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -92.1964181048990 IErMin= 7 ErrMin= 7.34D-04
|
|
ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 2.64D-05
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03
|
|
Coeff-Com: -0.288D-02-0.168D-01 0.986D-01 0.100D+00-0.646D+00 0.605D+00
|
|
Coeff-Com: 0.861D+00
|
|
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: -0.286D-02-0.167D-01 0.979D-01 0.996D-01-0.641D+00 0.601D+00
|
|
Coeff: 0.862D+00
|
|
Gap= 0.398 Goal= None Shift= 0.000
|
|
RMSDP=1.17D-04 MaxDP=1.02D-03 DE=-2.39D-04 OVMax= 1.13D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -92.1964307210083 Delta-E= -0.000012616109 Rises=F Damp=F
|
|
DIIS: error= 1.99D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -92.1964307210083 IErMin= 8 ErrMin= 1.99D-04
|
|
ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-07 BMatP= 8.04D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
|
|
Coeff-Com: 0.690D-03 0.820D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00
|
|
Coeff-Com: -0.290D+00 0.128D+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: 0.689D-03 0.819D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00
|
|
Coeff: -0.289D+00 0.128D+01
|
|
Gap= 0.397 Goal= None Shift= 0.000
|
|
RMSDP=8.54D-05 MaxDP=6.99D-04 DE=-1.26D-05 OVMax= 6.46D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -92.1964326981094 Delta-E= -0.000001977101 Rises=F Damp=F
|
|
DIIS: error= 1.85D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -92.1964326981094 IErMin= 9 ErrMin= 1.85D-05
|
|
ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 9.26D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02
|
|
Coeff-Com: 0.483D-01-0.154D+00 0.112D+01
|
|
Coeff: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02
|
|
Coeff: 0.483D-01-0.154D+00 0.112D+01
|
|
Gap= 0.397 Goal= None Shift= 0.000
|
|
RMSDP=1.50D-05 MaxDP=1.52D-04 DE=-1.98D-06 OVMax= 1.14D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -92.1964327255531 Delta-E= -0.000000027444 Rises=F Damp=F
|
|
DIIS: error= 7.96D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -92.1964327255531 IErMin=10 ErrMin= 7.96D-06
|
|
ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 7.45D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02
|
|
Coeff-Com: 0.728D-02-0.458D-01 0.669D-01 0.970D+00
|
|
Coeff: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02
|
|
Coeff: 0.728D-02-0.458D-01 0.669D-01 0.970D+00
|
|
Gap= 0.397 Goal= None Shift= 0.000
|
|
RMSDP=4.12D-06 MaxDP=3.98D-05 DE=-2.74D-08 OVMax= 2.64D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -92.1964327313261 Delta-E= -0.000000005773 Rises=F Damp=F
|
|
DIIS: error= 1.14D-06 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -92.1964327313261 IErMin=11 ErrMin= 1.14D-06
|
|
ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 1.71D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03
|
|
Coeff-Com: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01
|
|
Coeff: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03
|
|
Coeff: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01
|
|
Gap= 0.397 Goal= None Shift= 0.000
|
|
RMSDP=7.87D-07 MaxDP=7.11D-06 DE=-5.77D-09 OVMax= 5.44D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -92.1964327314377 Delta-E= -0.000000000112 Rises=F Damp=F
|
|
DIIS: error= 2.07D-07 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -92.1964327314377 IErMin=12 ErrMin= 2.07D-07
|
|
ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 4.57D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04
|
|
Coeff-Com: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01
|
|
Coeff: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04
|
|
Coeff: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01
|
|
Gap= 0.397 Goal= None Shift= 0.000
|
|
RMSDP=1.82D-07 MaxDP=1.76D-06 DE=-1.12D-10 OVMax= 1.24D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -92.1964327314441 Delta-E= -0.000000000006 Rises=F Damp=F
|
|
DIIS: error= 4.51D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -92.1964327314441 IErMin=13 ErrMin= 4.51D-08
|
|
ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-14 BMatP= 1.21D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04
|
|
Coeff-Com: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02
|
|
Coeff-Com: 0.102D+01
|
|
Coeff: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04
|
|
Coeff: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02
|
|
Coeff: 0.102D+01
|
|
Gap= 0.397 Goal= None Shift= 0.000
|
|
RMSDP=3.31D-08 MaxDP=3.07D-07 DE=-6.47D-12 OVMax= 2.13D-07
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -92.1964327314445 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 5.63D-09 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -92.1964327314445 IErMin=14 ErrMin= 5.63D-09
|
|
ErrMax= 5.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-16 BMatP= 5.54D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05
|
|
Coeff-Com: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01
|
|
Coeff-Com: -0.108D+00 0.114D+01
|
|
Coeff: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05
|
|
Coeff: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01
|
|
Coeff: -0.108D+00 0.114D+01
|
|
Gap= 0.397 Goal= None Shift= 0.000
|
|
RMSDP=1.06D-09 MaxDP=8.58D-09 DE=-4.12D-13 OVMax= 9.15D-09
|
|
|
|
SCF Done: E(ROHF) = -92.1964327314 A.U. after 14 cycles
|
|
NFock= 14 Conv=0.11D-08 -V/T= 2.0027
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.195102169855D+01 PE=-2.539258558864D+02 EE= 5.077338285408D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Mon Mar 25 23:50:12 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= 1.52D-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 1.09D-04
|
|
Largest core mixing into a valence orbital is 5.41D-05
|
|
Largest valence mixing into a core orbital is 1.21D-04
|
|
Largest core mixing into a valence orbital is 5.70D-05
|
|
Range of M.O.s used for correlation: 3 28
|
|
NBasis= 28 NAE= 7 NBE= 6 NFC= 2 NFV= 0
|
|
NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22
|
|
Singles contribution to E2= -0.2544723531D-02
|
|
Leave Link 801 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 33371717
|
|
LASXX= 9480 LTotXX= 9480 LenRXX= 9480
|
|
LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450
|
|
NonZer= 65910 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 790826
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 33371717
|
|
LASXX= 7805 LTotXX= 7805 LenRXX= 48360
|
|
LTotAB= 6015 MaxLAS= 48360 LenRXY= 6015
|
|
NonZer= 52728 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 775271
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 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.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1496922386D-01 E2= -0.3824268450D-01
|
|
alpha-beta T2 = 0.8059547603D-01 E2= -0.1947103872D+00
|
|
beta-beta T2 = 0.1451708542D-01 E2= -0.3333921076D-01
|
|
ANorm= 0.1054705962D+01
|
|
E2 = -0.2688370060D+00 EUMP2 = -0.92465269737476D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.92196432731D+02 E(PMP2)= -0.92465269737D+02
|
|
Leave Link 804 at Mon Mar 25 23:50:13 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= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
MP4(R+Q)= 0.24935176D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.4215302D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2630778145
|
|
E3= 0.32553095D-02 EROMP3= -0.92462014428D+02
|
|
E4(SDQ)= -0.12117950D-01 ROMP4(SDQ)= -0.92474132378D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.26294757 E(Corr)= -92.459380301
|
|
NORM(A)= 0.10518577D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.7223305D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2624515140
|
|
DE(Corr)= -0.25921464 E(CORR)= -92.455647369 Delta= 3.73D-03
|
|
NORM(A)= 0.10515705D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.1596848D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2699600506
|
|
DE(Corr)= -0.26155934 E(CORR)= -92.457992071 Delta=-2.34D-03
|
|
NORM(A)= 0.10583852D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.7001638D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2980588734
|
|
DE(Corr)= -0.26875917 E(CORR)= -92.465191900 Delta=-7.20D-03
|
|
NORM(A)= 0.11579719D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 4.9028654D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2819306324
|
|
DE(Corr)= -0.30359383 E(CORR)= -92.500026559 Delta=-3.48D-02
|
|
NORM(A)= 0.10898685D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 4.9969703D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2800258618
|
|
DE(Corr)= -0.28153569 E(CORR)= -92.477968419 Delta= 2.21D-02
|
|
NORM(A)= 0.10887151D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.4170081D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2801437140
|
|
DE(Corr)= -0.27993473 E(CORR)= -92.476367457 Delta= 1.60D-03
|
|
NORM(A)= 0.10930516D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 9.8862388D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2801593985
|
|
DE(Corr)= -0.28034940 E(CORR)= -92.476782135 Delta=-4.15D-04
|
|
NORM(A)= 0.10926517D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.7842338D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2801641900
|
|
DE(Corr)= -0.28013795 E(CORR)= -92.476570680 Delta= 2.11D-04
|
|
NORM(A)= 0.10930465D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.1962154D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2801393030
|
|
DE(Corr)= -0.28016182 E(CORR)= -92.476594555 Delta=-2.39D-05
|
|
NORM(A)= 0.10929755D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.0187160D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2801810930
|
|
DE(Corr)= -0.28014840 E(CORR)= -92.476581132 Delta= 1.34D-05
|
|
NORM(A)= 0.10931438D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.3981083D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2801650244
|
|
DE(Corr)= -0.28016710 E(CORR)= -92.476599835 Delta=-1.87D-05
|
|
NORM(A)= 0.10931569D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.9270304D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2801718586
|
|
DE(Corr)= -0.28017069 E(CORR)= -92.476603421 Delta=-3.59D-06
|
|
NORM(A)= 0.10931573D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.0808903D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2801665300
|
|
DE(Corr)= -0.28016762 E(CORR)= -92.476600356 Delta= 3.06D-06
|
|
NORM(A)= 0.10931504D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.5760941D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2801664221
|
|
DE(Corr)= -0.28016734 E(CORR)= -92.476600072 Delta= 2.85D-07
|
|
NORM(A)= 0.10931460D+01
|
|
Iteration Nr. 16
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.2954077D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2801666508
|
|
DE(Corr)= -0.28016660 E(CORR)= -92.476599328 Delta= 7.44D-07
|
|
NORM(A)= 0.10931461D+01
|
|
Iteration Nr. 17
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 4.8547393D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2801666470
|
|
DE(Corr)= -0.28016668 E(CORR)= -92.476599414 Delta=-8.60D-08
|
|
NORM(A)= 0.10931455D+01
|
|
CI/CC converged in 17 iterations to DelEn=-8.60D-08 Conv= 1.00D-07 ErrA1= 4.85D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
BB 4 7 -0.219384D+00
|
|
ABAB 7 6 8 8 -0.102454D+00
|
|
ABAB 6 5 9 9 -0.102454D+00
|
|
Largest amplitude= 2.19D-01
|
|
Time for triples= 6.04 seconds.
|
|
T4(CCSD)= -0.17427314D-01
|
|
T5(CCSD)= 0.36825540D-02
|
|
CCSD(T)= -0.92490344174D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:50:38 2019, MaxMem= 33554432 cpu: 10.6
|
|
(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) (PI) (PI) (SG)
|
|
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
|
|
(PI) (PI) (SG)
|
|
The electronic state is 2-SG.
|
|
Alpha occ. eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 -0.58527
|
|
Alpha occ. eigenvalues -- -0.51978 -0.51978
|
|
Alpha virt. eigenvalues -- 0.15761 0.15761 0.37264 0.64623 0.64623
|
|
Alpha virt. eigenvalues -- 0.65068 0.86519 1.02212 1.03264 1.03264
|
|
Alpha virt. eigenvalues -- 1.30259 1.30259 1.47862 1.47862 1.55823
|
|
Alpha virt. eigenvalues -- 2.16062 2.16062 2.23881 2.67206 2.67206
|
|
Alpha virt. eigenvalues -- 3.09578
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 -0.58527
|
|
1 1 C 1S 0.00008 0.99735 -0.13688 0.11132 0.00000
|
|
2 2S -0.00055 0.01502 0.28029 -0.26870 0.00000
|
|
3 3S 0.00322 -0.00427 0.13145 -0.14212 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.40747
|
|
6 4PZ -0.00088 -0.00008 0.21709 -0.09106 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.23331
|
|
9 5PZ 0.00160 0.00013 0.01867 0.03436 0.00000
|
|
10 6D 0 -0.00079 0.00046 0.02873 -0.00054 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 0.04640
|
|
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 0.99740 -0.00090 -0.18026 -0.12289 0.00000
|
|
16 2S 0.01591 -0.00012 0.37453 0.28003 0.00000
|
|
17 3S -0.00618 0.00133 0.28072 0.43228 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.43852
|
|
20 4PZ -0.00260 -0.00063 -0.17629 0.44847 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.27884
|
|
23 5PZ 0.00193 -0.00025 -0.03383 0.26838 0.00000
|
|
24 6D 0 0.00080 0.00065 0.02338 -0.02604 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 -0.03977
|
|
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
|
|
O O V V V
|
|
Eigenvalues -- -0.51978 -0.51978 0.15761 0.15761 0.37264
|
|
1 1 C 1S 0.00000 0.11914 0.00000 0.00000 0.04299
|
|
2 2S 0.00000 -0.30200 0.00000 0.00000 -0.01015
|
|
3 3S 0.00000 -0.48074 0.00000 0.00000 -2.55648
|
|
4 4PX 0.40747 0.00000 0.38791 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.38791 0.00000
|
|
6 4PZ 0.00000 0.52831 0.00000 0.00000 0.03955
|
|
7 5PX 0.23331 0.00000 0.76157 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.76157 0.00000
|
|
9 5PZ 0.00000 0.19493 0.00000 0.00000 -2.32900
|
|
10 6D 0 0.00000 -0.02137 0.00000 0.00000 -0.05796
|
|
11 6D+1 0.04640 0.00000 -0.04496 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.04496 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 -0.01792 0.00000 0.00000 -0.10380
|
|
16 2S 0.00000 0.05411 0.00000 0.00000 0.06117
|
|
17 3S 0.00000 -0.03265 0.00000 0.00000 2.89548
|
|
18 4PX 0.43852 0.00000 -0.39824 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 -0.39824 0.00000
|
|
20 4PZ 0.00000 -0.24522 0.00000 0.00000 -0.08726
|
|
21 5PX 0.27884 0.00000 -0.65794 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 -0.65794 0.00000
|
|
23 5PZ 0.00000 -0.14063 0.00000 0.00000 -1.10370
|
|
24 6D 0 0.00000 0.02028 0.00000 0.00000 0.06276
|
|
25 6D+1 -0.03977 0.00000 -0.00747 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.00747 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
|
|
V V V V V
|
|
Eigenvalues -- 0.64623 0.64623 0.65068 0.86519 1.02212
|
|
1 1 C 1S 0.00000 0.00000 0.03577 0.00942 0.00000
|
|
2 2S 0.00000 0.00000 -1.15250 1.01003 0.00000
|
|
3 3S 0.00000 0.00000 2.03408 0.50261 0.00000
|
|
4 4PX -0.99147 0.00000 0.00000 0.00000 0.19360
|
|
5 4PY 0.00000 -0.99147 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.64594 0.47264 0.00000
|
|
7 5PX 1.05390 0.00000 0.00000 0.00000 -0.67375
|
|
8 5PY 0.00000 1.05390 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.08126 0.16259 0.00000
|
|
10 6D 0 0.00000 0.00000 -0.04271 0.05881 0.00000
|
|
11 6D+1 -0.01960 0.00000 0.00000 0.00000 -0.27098
|
|
12 6D-1 0.00000 -0.01960 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 N 1S 0.00000 0.00000 0.04380 0.07270 0.00000
|
|
16 2S 0.00000 0.00000 -0.16293 -0.15900 0.00000
|
|
17 3S 0.00000 0.00000 -0.72191 -0.89158 0.00000
|
|
18 4PX -0.06160 0.00000 0.00000 0.00000 -0.93759
|
|
19 4PY 0.00000 -0.06160 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 -0.08378 -0.40220 0.00000
|
|
21 5PX -0.01090 0.00000 0.00000 0.00000 1.37761
|
|
22 5PY 0.00000 -0.01090 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.62405 1.64889 0.00000
|
|
24 6D 0 0.00000 0.00000 -0.01958 0.06814 0.00000
|
|
25 6D+1 0.08275 0.00000 0.00000 0.00000 0.01066
|
|
26 6D-1 0.00000 0.08275 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
|
|
V V V V V
|
|
Eigenvalues -- 1.03264 1.03264 1.30259 1.30259 1.47862
|
|
1 1 C 1S 0.00000 0.06430 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.49697 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.86532 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.19360 0.00000 0.00000 0.00000 -0.09675
|
|
6 4PZ 0.00000 -0.52800 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -0.67375 0.00000 0.00000 0.00000 0.21458
|
|
9 5PZ 0.00000 0.63449 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.53282 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.27098 0.00000 0.00000 0.00000 0.95433
|
|
13 6D+2 0.00000 0.00000 0.94260 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.94260 0.00000
|
|
15 2 N 1S 0.00000 -0.04443 0.00000 0.00000 0.00000
|
|
16 2S 0.00000 -0.08961 0.00000 0.00000 0.00000
|
|
17 3S 0.00000 -0.51333 0.00000 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.93759 0.00000 0.00000 0.00000 -0.45955
|
|
20 4PZ 0.00000 -0.68655 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 1.37761 0.00000 0.00000 0.00000 -0.11483
|
|
23 5PZ 0.00000 0.50452 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 -0.20631 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.01066 0.00000 0.00000 0.00000 -0.19167
|
|
27 6D+2 0.00000 0.00000 0.20103 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.20103 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.47862 1.55823 2.16062 2.16062 2.23881
|
|
1 1 C 1S 0.00000 -0.01663 0.00000 0.00000 0.08428
|
|
2 2S 0.00000 0.06339 0.00000 0.00000 -0.04289
|
|
3 3S 0.00000 -3.54079 0.00000 0.00000 -0.20048
|
|
4 4PX -0.09675 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 -0.31116 0.00000 0.00000 -0.52378
|
|
7 5PX 0.21458 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 -2.03587 0.00000 0.00000 -0.32927
|
|
10 6D 0 0.00000 -0.50000 0.00000 0.00000 -1.24963
|
|
11 6D+1 0.95433 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 -0.38469 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.38469 0.00000
|
|
15 2 N 1S 0.00000 -0.01811 0.00000 0.00000 0.03612
|
|
16 2S 0.00000 -1.76526 0.00000 0.00000 1.32429
|
|
17 3S 0.00000 5.28592 0.00000 0.00000 -0.31222
|
|
18 4PX -0.45955 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 -0.18368 0.00000 0.00000 -0.97239
|
|
21 5PX -0.11483 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 -1.62666 0.00000 0.00000 0.49009
|
|
24 6D 0 0.00000 -0.08526 0.00000 0.00000 -0.09925
|
|
25 6D+1 -0.19167 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 0.99803 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.99803 0.00000
|
|
26 27 28
|
|
V V V
|
|
Eigenvalues -- 2.67206 2.67206 3.09578
|
|
1 1 C 1S 0.00000 0.00000 -0.07774
|
|
2 2S 0.00000 0.00000 -1.32705
|
|
3 3S 0.00000 0.00000 -1.76730
|
|
4 4PX 0.00000 0.39937 0.00000
|
|
5 4PY 0.39937 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 -1.29102
|
|
7 5PX 0.00000 0.33546 0.00000
|
|
8 5PY 0.33546 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.87220
|
|
10 6D 0 0.00000 0.00000 -0.50394
|
|
11 6D+1 0.00000 0.88137 0.00000
|
|
12 6D-1 0.88137 0.00000 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 -0.06421
|
|
16 2S 0.00000 0.00000 -0.33042
|
|
17 3S 0.00000 0.00000 3.04716
|
|
18 4PX 0.00000 -0.13247 0.00000
|
|
19 4PY -0.13247 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 -0.53723
|
|
21 5PX 0.00000 -0.54721 0.00000
|
|
22 5PY -0.54721 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 -1.59289
|
|
24 6D 0 0.00000 0.00000 1.39045
|
|
25 6D+1 0.00000 1.22599 0.00000
|
|
26 6D-1 1.22599 0.00000 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 C 1S 1.04002
|
|
2 2S -0.08928 0.24219
|
|
3 3S -0.09535 0.22015 0.26862
|
|
4 4PX 0.00000 0.00000 0.00000 0.16603
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16603
|
|
6 4PZ 0.02301 -0.07423 -0.21251 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.09506 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09506
|
|
9 5PZ 0.02462 -0.06287 -0.09614 0.00000 0.00000
|
|
10 6D 0 -0.00608 0.01466 0.01412 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01890 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01890
|
|
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 0.00803 -0.01265 0.00560 0.00000 0.00000
|
|
16 2S -0.01376 0.01338 -0.01653 0.00000 0.00000
|
|
17 3S 0.00713 -0.02759 -0.00886 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.17868 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17868
|
|
20 4PZ 0.04421 -0.09587 0.03098 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.11362 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.11362
|
|
23 5PZ 0.01750 -0.03913 0.02503 0.00000 0.00000
|
|
24 6D 0 -0.00304 0.00744 -0.00297 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.01620 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01620
|
|
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 0.33453
|
|
7 5PX 0.00000 0.05443
|
|
8 5PY 0.00000 0.00000 0.05443
|
|
9 5PZ 0.10391 0.00000 0.00000 0.03953
|
|
10 6D 0 -0.00500 0.00000 0.00000 -0.00365 0.00128
|
|
11 6D+1 0.00000 0.01082 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.01082 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 -0.03828 0.00000 0.00000 -0.00948 -0.00552
|
|
16 2S 0.08438 0.00000 0.00000 0.02719 0.00944
|
|
17 3S 0.00433 0.00000 0.00000 0.01372 0.00854
|
|
18 4PX 0.00000 0.10231 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.10231 0.00000 0.00000
|
|
20 4PZ -0.20866 0.00000 0.00000 -0.03569 -0.00006
|
|
21 5PX 0.00000 0.06505 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.06505 0.00000 0.00000
|
|
23 5PZ -0.10608 0.00000 0.00000 -0.01882 0.00189
|
|
24 6D 0 0.01816 0.00000 0.00000 0.00350 0.00025
|
|
25 6D+1 0.00000 -0.00928 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.00928 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 0.00215
|
|
12 6D-1 0.00000 0.00215
|
|
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 1.04273
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08702
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10931
|
|
18 4PX 0.02035 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.02035 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02154
|
|
21 5PX 0.01294 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.01294 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02244
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00058
|
|
25 6D+1 -0.00185 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00185 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 0.22187
|
|
17 3S 0.22432 0.26677
|
|
18 4PX 0.00000 0.00000 0.19230
|
|
19 4PY 0.00000 0.00000 0.00000 0.19230
|
|
20 4PZ 0.04625 0.15240 0.00000 0.00000 0.29235
|
|
21 5PX 0.00000 0.00000 0.12228 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.12228 0.00000
|
|
23 5PZ 0.05490 0.11109 0.00000 0.00000 0.16080
|
|
24 6D 0 0.00258 -0.00536 0.00000 0.00000 -0.02077
|
|
25 6D+1 0.00000 0.00000 -0.01744 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.01744 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 0.07775
|
|
22 5PY 0.00000 0.07775
|
|
23 5PZ 0.00000 0.00000 0.09295
|
|
24 6D 0 0.00000 0.00000 -0.01063 0.00164
|
|
25 6D+1 -0.01109 0.00000 0.00000 0.00000 0.00158
|
|
26 6D-1 0.00000 -0.01109 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 0.00158
|
|
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 C 1S 1.02583
|
|
2 2S -0.05330 0.15099
|
|
3 3S -0.03807 0.07496 0.03750
|
|
4 4PX 0.00000 0.00000 0.00000 0.16603
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16603
|
|
6 4PZ -0.03993 0.08532 0.04147 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.09506 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09506
|
|
9 5PZ 0.00140 -0.00400 -0.00242 0.00000 0.00000
|
|
10 6D 0 -0.00353 0.00821 0.00385 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01890 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01890
|
|
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 0.01017 -0.01807 -0.00301 0.00000 0.00000
|
|
16 2S -0.02021 0.02972 0.00949 0.00000 0.00000
|
|
17 3S 0.01102 -0.03745 -0.02456 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.17868 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17868
|
|
20 4PZ 0.07342 -0.16992 -0.08691 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.11362 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.11362
|
|
23 5PZ 0.03425 -0.08160 -0.04258 0.00000 0.00000
|
|
24 6D 0 -0.00545 0.01356 0.00677 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.01620 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01620
|
|
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 0.05542
|
|
7 5PX 0.00000 0.05443
|
|
8 5PY 0.00000 0.00000 0.05443
|
|
9 5PZ 0.00092 0.00000 0.00000 0.00153
|
|
10 6D 0 0.00629 0.00000 0.00000 0.00052 0.00083
|
|
11 6D+1 0.00000 0.01082 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.01082 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 -0.02882 0.00000 0.00000 -0.00599 -0.00590
|
|
16 2S 0.05579 0.00000 0.00000 0.01664 0.01060
|
|
17 3S 0.02158 0.00000 0.00000 0.02009 0.00784
|
|
18 4PX 0.00000 0.10231 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.10231 0.00000 0.00000
|
|
20 4PZ -0.07911 0.00000 0.00000 0.01211 -0.00531
|
|
21 5PX 0.00000 0.06505 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.06505 0.00000 0.00000
|
|
23 5PZ -0.03179 0.00000 0.00000 0.00859 -0.00112
|
|
24 6D 0 0.00745 0.00000 0.00000 -0.00046 0.00069
|
|
25 6D+1 0.00000 -0.00928 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.00928 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 0.00215
|
|
12 6D-1 0.00000 0.00215
|
|
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 1.04241
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08605
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10989
|
|
18 4PX 0.02035 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.02035 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02593
|
|
21 5PX 0.01294 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.01294 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02496
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
25 6D+1 -0.00185 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00185 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 0.21894
|
|
17 3S 0.22609 0.26571
|
|
18 4PX 0.00000 0.00000 0.19230
|
|
19 4PY 0.00000 0.00000 0.00000 0.19230
|
|
20 4PZ 0.05952 0.14439 0.00000 0.00000 0.23221
|
|
21 5PX 0.00000 0.00000 0.12228 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.12228 0.00000
|
|
23 5PZ 0.06251 0.10650 0.00000 0.00000 0.12632
|
|
24 6D 0 0.00148 -0.00470 0.00000 0.00000 -0.01580
|
|
25 6D+1 0.00000 0.00000 -0.01744 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.01744 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 0.07775
|
|
22 5PY 0.00000 0.07775
|
|
23 5PZ 0.00000 0.00000 0.07317
|
|
24 6D 0 0.00000 0.00000 -0.00778 0.00123
|
|
25 6D+1 -0.01109 0.00000 0.00000 0.00000 0.00158
|
|
26 6D-1 0.00000 -0.01109 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 0.00158
|
|
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 C 1S 2.06585
|
|
2 2S -0.02939 0.39318
|
|
3 3S -0.02396 0.23621 0.30612
|
|
4 4PX 0.00000 0.00000 0.00000 0.33206
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.33206
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.10091 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10091
|
|
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 -0.00103 0.00017 0.00000 0.00000
|
|
16 2S -0.00079 0.01055 -0.00256 0.00000 0.00000
|
|
17 3S 0.00145 -0.02752 -0.02073 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.04874 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.04874
|
|
20 4PZ -0.00540 0.07488 0.01034 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.07028 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.07028
|
|
23 5PZ -0.00822 0.07335 0.00958 0.00000 0.00000
|
|
24 6D 0 -0.00095 0.00582 0.00031 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00895 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00895
|
|
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 0.38995
|
|
7 5PX 0.00000 0.10886
|
|
8 5PY 0.00000 0.00000 0.10886
|
|
9 5PZ 0.05564 0.00000 0.00000 0.04106
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00211
|
|
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 -0.00439 0.00000 0.00000 -0.00174 -0.00167
|
|
16 2S 0.04859 0.00000 0.00000 0.02263 0.00859
|
|
17 3S 0.00840 0.00000 0.00000 0.02169 0.00339
|
|
18 4PX 0.00000 0.04216 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.04216 0.00000 0.00000
|
|
20 4PZ 0.09838 0.00000 0.00000 0.00127 0.00139
|
|
21 5PX 0.00000 0.08062 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.08062 0.00000 0.00000
|
|
23 5PZ 0.02423 0.00000 0.00000 -0.00079 0.00007
|
|
24 6D 0 0.00645 0.00000 0.00000 -0.00020 0.00003
|
|
25 6D+1 0.00000 0.00280 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00280 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 0.00431
|
|
12 6D-1 0.00000 0.00431
|
|
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 2.08513
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.03746
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.03984
|
|
18 4PX 0.01338 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.01338 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00869 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00869 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 0.00153 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00153 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 0.44081
|
|
17 3S 0.35818 0.53248
|
|
18 4PX 0.00000 0.00000 0.38460
|
|
19 4PY 0.00000 0.00000 0.00000 0.38460
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52456
|
|
21 5PX 0.00000 0.00000 0.12769 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.12769 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.14992
|
|
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 0.15550
|
|
22 5PY 0.00000 0.15550
|
|
23 5PZ 0.00000 0.00000 0.16612
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00286
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00316
|
|
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 0.00316
|
|
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 C 1S 1.99859 0.99960 0.99900 0.00060
|
|
2 2S 0.73605 0.44402 0.29203 0.15199
|
|
3 3S 0.51549 0.39694 0.11854 0.27840
|
|
4 4PX 0.56094 0.28047 0.28047 0.00000
|
|
5 4PY 0.56094 0.28047 0.28047 0.00000
|
|
6 4PZ 0.62725 0.51238 0.11487 0.39751
|
|
7 5PX 0.33535 0.16767 0.16767 0.00000
|
|
8 5PY 0.33535 0.16767 0.16767 0.00000
|
|
9 5PZ 0.13956 0.11669 0.02288 0.09381
|
|
10 6D 0 0.01390 0.00649 0.00741 -0.00093
|
|
11 6D+1 0.02791 0.01395 0.01395 0.00000
|
|
12 6D-1 0.02791 0.01395 0.01395 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 1.99919 0.99961 0.99959 0.00002
|
|
16 2S 0.84854 0.42570 0.42284 0.00286
|
|
17 3S 0.83751 0.42067 0.41684 0.00383
|
|
18 4PX 0.61658 0.30829 0.30829 0.00000
|
|
19 4PY 0.61658 0.30829 0.30829 0.00000
|
|
20 4PZ 0.85534 0.46884 0.38650 0.08233
|
|
21 5PX 0.44278 0.22139 0.22139 0.00000
|
|
22 5PY 0.44278 0.22139 0.22139 0.00000
|
|
23 5PZ 0.41427 0.20161 0.21266 -0.01105
|
|
24 6D 0 0.01432 0.00747 0.00685 0.00062
|
|
25 6D+1 0.01644 0.00822 0.00822 0.00000
|
|
26 6D-1 0.01644 0.00822 0.00822 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 C 4.969366 0.909870
|
|
2 N 0.909870 6.210894
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 C 0.960401 -0.039016
|
|
2 N -0.039016 0.117632
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.120764 0.921384
|
|
2 N -0.120764 0.078616
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.120764 0.921384
|
|
2 N -0.120764 0.078616
|
|
Electronic spatial extent (au): <R**2>= 39.6587
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.1755 Tot= 2.1755
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.0076 YY= -11.0076 ZZ= -10.1044
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.3010 YY= -0.3010 ZZ= 0.6021
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6199 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.1159 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.1159 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -10.6308 YYYY= -10.6308 ZZZZ= -31.8273 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.5436 XXZZ= -6.9075 YYZZ= -6.9075
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.900501860234D+01 E-N=-2.539258558670D+02 KE= 9.195102169855D+01
|
|
Symmetry A1 KE= 8.647343987344D+01
|
|
Symmetry A2 KE= 1.476244438757D-51
|
|
Symmetry B1 KE= 2.738790912554D+00
|
|
Symmetry B2 KE= 2.738790912554D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.636782 22.135712
|
|
2 O -11.372849 16.039040
|
|
3 O -1.268598 2.236580
|
|
4 O -0.725470 2.043083
|
|
5 O -0.585268 1.369395
|
|
6 O -0.519785 1.369395
|
|
7 O -0.519785 1.564610
|
|
8 V 0.157612 1.360516
|
|
9 V 0.157612 1.360516
|
|
10 V 0.372638 0.874241
|
|
11 V 0.646230 1.934408
|
|
12 V 0.646230 1.934408
|
|
13 V 0.650681 1.905248
|
|
14 V 0.865189 1.910504
|
|
15 V 1.022122 2.742124
|
|
16 V 1.032645 2.742124
|
|
17 V 1.032645 3.219637
|
|
18 V 1.302587 1.914462
|
|
19 V 1.302587 1.914462
|
|
20 V 1.478621 2.505176
|
|
21 V 1.478621 2.505176
|
|
22 V 1.558232 2.900555
|
|
23 V 2.160615 2.953693
|
|
24 V 2.160615 2.953693
|
|
25 V 2.238814 4.457641
|
|
26 V 2.672058 3.627731
|
|
27 V 2.672058 3.627731
|
|
28 V 3.095781 4.935638
|
|
Total kinetic energy from orbitals= 9.351563218629D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.81920 920.93817 328.61363 307.19191
|
|
2 N(14) 0.03182 10.28003 3.66817 3.42905
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.432717 -0.432717 0.865434
|
|
2 Atom -0.196562 -0.196562 0.393125
|
|
--------------------------------------------------------
|
|
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 -0.4327 -58.066 -20.720 -19.369 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb -0.4327 -58.066 -20.720 -19.369 0.0000 1.0000 0.0000
|
|
Bcc 0.8654 116.133 41.439 38.738 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.1966 -7.581 -2.705 -2.529 0.0000 1.0000 0.0000
|
|
2 N(14) Bbb -0.1966 -7.581 -2.705 -2.529 1.0000 0.0000 0.0000
|
|
Bcc 0.3931 15.162 5.410 5.057 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Mar 25 23:50:38 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\C1N1(2)\LOOS\25-Mar-2019
|
|
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\N,1,1.16945125\\V
|
|
ersion=ES64L-G09RevD.01\State=2-SG\HF=-92.1964327\MP2=-92.4652697\MP3=
|
|
-92.4620144\PUHF=-92.1964327\PMP2-0=-92.4652697\MP4SDQ=-92.4741324\CCS
|
|
D=-92.4765994\CCSD(T)=-92.4903442\RMSD=1.062e-09\PG=C*V [C*(C1N1)]\\@
|
|
|
|
|
|
FLOATING POINT NUMBERS ARE LIKE SANDPILES:
|
|
EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND
|
|
AND YOU PICK UP A LITTLE DIRT.
|
|
Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:50:38 2019.
|