894 lines
47 KiB
Plaintext
894 lines
47 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=P.inp
|
|
Output=P.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1696.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1697.
|
|
|
|
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
|
|
27-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 Wed Mar 27 11:19:38 2019, MaxMem= 0 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 4
|
|
P
|
|
|
|
NAtoms= 1 NQM= 1 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
|
|
IAtWgt= 31
|
|
AtmWgt= 30.9737634
|
|
NucSpn= 1
|
|
AtZEff= 0.0000000
|
|
NQMom= 0.0000000
|
|
NMagM= 1.1316000
|
|
AtZNuc= 15.0000000
|
|
Leave Link 101 at Wed Mar 27 11:19:38 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 15 0 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------------
|
|
Stoichiometry P(4)
|
|
Framework group OH[O(P)]
|
|
Deg. of freedom 0
|
|
Full point group OH NOp 48
|
|
Largest Abelian subgroup D2H NOp 8
|
|
Largest concise Abelian subgroup C1 NOp 1
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 15 0 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------------
|
|
Leave Link 202 at Wed Mar 27 11:19:38 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: 10 primitive shells out of 50 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
|
0.9484000000D+05 0.2552359878D-03
|
|
0.1422000000D+05 0.1979823882D-02
|
|
0.3236000000D+04 0.1026485203D-01
|
|
0.9171000000D+03 0.4143747364D-01
|
|
0.2995000000D+03 0.1318300687D+00
|
|
0.1081000000D+03 0.3082722231D+00
|
|
0.4218000000D+02 0.4198812898D+00
|
|
0.1728000000D+02 0.2224305272D+00
|
|
0.4858000000D+01 0.1841567602D-01
|
|
Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
|
0.3236000000D+04 -0.5968380732D-04
|
|
0.9171000000D+03 -0.1893137803D-03
|
|
0.2995000000D+03 -0.3531267320D-02
|
|
0.1081000000D+03 -0.1578691497D-01
|
|
0.4218000000D+02 -0.8178538072D-01
|
|
0.1728000000D+02 -0.5315517357D-01
|
|
0.4858000000D+01 0.5091508541D+00
|
|
0.1818000000D+01 0.5935962500D+00
|
|
Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
|
0.3236000000D+04 -0.4939578343D-05
|
|
0.9171000000D+03 0.1847442598D-04
|
|
0.1081000000D+03 0.1007488212D-02
|
|
0.4218000000D+02 0.3104108700D-02
|
|
0.1728000000D+02 0.7609426376D-02
|
|
0.4858000000D+01 -0.9223370252D-01
|
|
0.1818000000D+01 -0.3856048195D+00
|
|
0.3372000000D+00 0.1196823700D+01
|
|
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
|
0.1232000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
|
0.3705000000D+03 0.3971948121D-02
|
|
0.8733000000D+02 0.3040942277D-01
|
|
0.2759000000D+02 0.1303107929D+00
|
|
0.1000000000D+02 0.3294093415D+00
|
|
0.3825000000D+01 0.4602762565D+00
|
|
0.1494000000D+01 0.2528480381D+00
|
|
Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
|
0.8733000000D+02 0.4203417805D-03
|
|
0.2759000000D+02 -0.2170318972D-02
|
|
0.1000000000D+02 0.4277732466D-04
|
|
0.3825000000D+01 -0.4223986262D-01
|
|
0.1494000000D+01 0.9232244981D-01
|
|
0.3921000000D+00 0.9549145721D+00
|
|
Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
|
0.1186000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
|
0.3730000000D+00 0.1000000000D+01
|
|
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 6 symmetry adapted basis functions of AG symmetry.
|
|
There are 1 symmetry adapted basis functions of B1G symmetry.
|
|
There are 1 symmetry adapted basis functions of B2G symmetry.
|
|
There are 1 symmetry adapted basis functions of B3G symmetry.
|
|
There are 0 symmetry adapted basis functions of AU symmetry.
|
|
There are 3 symmetry adapted basis functions of B1U symmetry.
|
|
There are 3 symmetry adapted basis functions of B2U symmetry.
|
|
There are 3 symmetry adapted basis functions of B3U symmetry.
|
|
18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
|
|
9 alpha electrons 6 beta electrons
|
|
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Wed Mar 27 11:19:38 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
NBasis= 18 RedAO= T EigKep= 3.99D-01 NBF= 6 1 1 1 0 3 3 3
|
|
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
|
|
Leave Link 302 at Wed Mar 27 11:19:39 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Wed Mar 27 11:19:39 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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= -340.208137006352
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
|
(T1U)
|
|
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
|
|
(T2G)
|
|
The electronic state of the initial guess is 4-A1G.
|
|
Leave Link 401 at Wed Mar 27 11:19:39 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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=876837.
|
|
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
|
|
LenX= 33527168 LenY= 33526286
|
|
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -340.701547148691
|
|
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -340.701547148691 IErMin= 1 ErrMin= 4.77D-02
|
|
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
|
|
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.606 Goal= None Shift= 0.000
|
|
GapD= 0.606 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=5.01D-03 MaxDP=3.17D-02 OVMax= 0.00D+00
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -340.708877670215 Delta-E= -0.007330521525 Rises=F Damp=F
|
|
DIIS: error= 3.34D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -340.708877670215 IErMin= 2 ErrMin= 3.34D-03
|
|
ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.12D-02
|
|
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02
|
|
Coeff-Com: 0.215D-01 0.978D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.208D-01 0.979D+00
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=1.28D-03 MaxDP=1.24D-02 DE=-7.33D-03 OVMax= 0.00D+00
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -340.709007886145 Delta-E= -0.000130215929 Rises=F Damp=F
|
|
DIIS: error= 5.27D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -340.709007886145 IErMin= 3 ErrMin= 5.27D-04
|
|
ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 1.02D-04
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03
|
|
Coeff-Com: -0.575D-02 0.125D+00 0.880D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.572D-02 0.125D+00 0.881D+00
|
|
Gap= 0.610 Goal= None Shift= 0.000
|
|
RMSDP=2.15D-04 MaxDP=2.08D-03 DE=-1.30D-04 OVMax= 0.00D+00
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -340.709013836222 Delta-E= -0.000005950077 Rises=F Damp=F
|
|
DIIS: error= 1.06D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -340.709013836222 IErMin= 4 ErrMin= 1.06D-04
|
|
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 5.40D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
|
|
Coeff-Com: 0.756D-03-0.369D-01-0.154D+00 0.119D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.755D-03-0.368D-01-0.154D+00 0.119D+01
|
|
Gap= 0.610 Goal= None Shift= 0.000
|
|
RMSDP=4.69D-05 MaxDP=5.57D-04 DE=-5.95D-06 OVMax= 0.00D+00
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -340.709013983644 Delta-E= -0.000000147422 Rises=F Damp=F
|
|
DIIS: error= 2.35D-06 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -340.709013983644 IErMin= 5 ErrMin= 2.35D-06
|
|
ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 6.96D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01
|
|
Coeff: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01
|
|
Gap= 0.610 Goal= None Shift= 0.000
|
|
RMSDP=1.33D-06 MaxDP=1.34D-05 DE=-1.47D-07 OVMax= 0.00D+00
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -340.709013983764 Delta-E= -0.000000000120 Rises=F Damp=F
|
|
DIIS: error= 2.62D-08 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -340.709013983764 IErMin= 6 ErrMin= 2.62D-08
|
|
ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 8.05D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01
|
|
Coeff: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01
|
|
Gap= 0.610 Goal= None Shift= 0.000
|
|
RMSDP=6.70D-09 MaxDP=7.96D-08 DE=-1.20D-10 OVMax= 0.00D+00
|
|
|
|
SCF Done: E(ROHF) = -340.709013984 A.U. after 6 cycles
|
|
NFock= 6 Conv=0.67D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.407085665742D+02 PE=-8.122314714796D+02 EE= 1.308138909217D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 3.7500, after 3.7500
|
|
Leave Link 502 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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 3.26D-04
|
|
Largest core mixing into a valence orbital is 1.90D-04
|
|
Largest valence mixing into a core orbital is 4.12D-04
|
|
Largest core mixing into a valence orbital is 2.76D-04
|
|
Range of M.O.s used for correlation: 6 18
|
|
NBasis= 18 NAE= 9 NBE= 6 NFC= 5 NFV= 0
|
|
NROrb= 13 NOA= 4 NOB= 1 NVA= 9 NVB= 12
|
|
Singles contribution to E2= -0.1481005852D-04
|
|
Leave Link 801 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33375037
|
|
LASXX= 405 LTotXX= 405 LenRXX= 405
|
|
LTotAB= 598 MaxLAS= 9880 LenRXY= 9880
|
|
NonZer= 11128 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 731181
|
|
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= 1 LenV= 33375037
|
|
LASXX= 126 LTotXX= 126 LenRXX= 2470
|
|
LTotAB= 93 MaxLAS= 2470 LenRXY= 93
|
|
NonZer= 2782 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 723459
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
(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 = 0.8502502051D-02 E2= -0.1728405437D-01
|
|
alpha-beta T2 = 0.2491737658D-01 E2= -0.4620229456D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1016578712D+01
|
|
E2 = -0.6350115899D-01 EUMP2 = -0.34077251514276D+03
|
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
|
E(PUHF)= -0.34070901398D+03 E(PMP2)= -0.34077251514D+03
|
|
Leave Link 804 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 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=838500.
|
|
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= 171 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= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
MP4(R+Q)= 0.17009787D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.2421974D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0619253848
|
|
E3= -0.15393964D-01 EROMP3= -0.34078790911D+03
|
|
E4(SDQ)= -0.26089260D-02 ROMP4(SDQ)= -0.34079051803D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.61885272E-01 E(Corr)= -340.77089926
|
|
NORM(A)= 0.10157425D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 1.1959556D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0637746215
|
|
DE(Corr)= -0.76953870E-01 E(CORR)= -340.78596785 Delta=-1.51D-02
|
|
NORM(A)= 0.10167034D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 1.0814737D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0722397834
|
|
DE(Corr)= -0.77361927E-01 E(CORR)= -340.78637591 Delta=-4.08D-04
|
|
NORM(A)= 0.10216039D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 5.6251114D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0788560523
|
|
DE(Corr)= -0.79307688E-01 E(CORR)= -340.78832167 Delta=-1.95D-03
|
|
NORM(A)= 0.10259600D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 1.5282556D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0836791482
|
|
DE(Corr)= -0.80769495E-01 E(CORR)= -340.78978348 Delta=-1.46D-03
|
|
NORM(A)= 0.10294159D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 1.4873634D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0812637984
|
|
DE(Corr)= -0.81808811E-01 E(CORR)= -340.79082279 Delta=-1.04D-03
|
|
NORM(A)= 0.10276516D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 2.1087677D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0812938894
|
|
DE(Corr)= -0.81290334E-01 E(CORR)= -340.79030432 Delta= 5.18D-04
|
|
NORM(A)= 0.10276749D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 2.7975688D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0812976888
|
|
DE(Corr)= -0.81297427E-01 E(CORR)= -340.79031141 Delta=-7.09D-06
|
|
NORM(A)= 0.10276778D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 4.8628311D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0812983835
|
|
DE(Corr)= -0.81298261E-01 E(CORR)= -340.79031224 Delta=-8.33D-07
|
|
NORM(A)= 0.10276783D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 4.8505221D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0812984490
|
|
DE(Corr)= -0.81298428E-01 E(CORR)= -340.79031241 Delta=-1.67D-07
|
|
NORM(A)= 0.10276784D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 7.6269661D-08 conv= 1.00D-05.
|
|
RLE energy= -0.0812984396
|
|
DE(Corr)= -0.81298442E-01 E(CORR)= -340.79031243 Delta=-1.43D-08
|
|
NORM(A)= 0.10276784D+01
|
|
CI/CC converged in 11 iterations to DelEn=-1.43D-08 Conv= 1.00D-07 ErrA1= 7.63D-08 Conv= 1.00D-05
|
|
Largest amplitude= 6.42D-02
|
|
Time for triples= 1.36 seconds.
|
|
T4(CCSD)= -0.10173483D-02
|
|
T5(CCSD)= 0.47426830D-05
|
|
CCSD(T)= -0.34079132503D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 11:19:50 2019, MaxMem= 33554432 cpu: 5.4
|
|
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
|
(T1U)
|
|
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
|
|
(EG)
|
|
The electronic state is 4-A1G.
|
|
Alpha occ. eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692
|
|
Alpha occ. eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954
|
|
Alpha virt. eigenvalues -- 0.48439 0.56854 0.56854 0.56854 0.61240
|
|
Alpha virt. eigenvalues -- 0.61240 0.61240 0.61240 0.61240
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692
|
|
1 1 P 1S 1.00107 -0.27037 0.00000 0.00000 0.00000
|
|
2 2S -0.00391 1.03404 0.00000 0.00000 0.00000
|
|
3 3S 0.00063 0.03055 0.00000 0.00000 0.00000
|
|
4 4S -0.00032 -0.00997 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.99449 0.00000
|
|
6 5PY 0.00000 0.00000 0.99449 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99449
|
|
8 6PX 0.00000 0.00000 0.00000 0.01768 0.00000
|
|
9 6PY 0.00000 0.00000 0.01768 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01768
|
|
11 7PX 0.00000 0.00000 0.00000 -0.00207 0.00000
|
|
12 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00207
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V
|
|
Eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954 0.48439
|
|
1 1 P 1S 0.07422 0.00000 0.00000 0.00000 -0.10110
|
|
2 2S -0.28754 0.00000 0.00000 0.00000 -0.17002
|
|
3 3S 0.52160 0.00000 0.00000 0.00000 -1.85593
|
|
4 4S 0.55172 0.00000 0.00000 0.00000 1.89330
|
|
5 5PX 0.00000 0.00000 -0.24165 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.24165 0.00000
|
|
7 5PZ 0.00000 -0.24165 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.56319 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.56319 0.00000
|
|
10 6PZ 0.00000 0.56319 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.56907 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.56907 0.00000
|
|
13 7PZ 0.00000 0.56907 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.56854 0.56854 0.56854 0.61240 0.61240
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX -0.30107 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.30107 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.30107 0.00000 0.00000 0.00000
|
|
8 6PX 1.26473 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 1.26473 0.00000 0.00000
|
|
10 6PZ 0.00000 1.26473 0.00000 0.00000 0.00000
|
|
11 7PX -1.19004 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -1.19004 0.00000 0.00000
|
|
13 7PZ 0.00000 -1.19004 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
16 17 18
|
|
(T2G)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.61240 0.61240 0.61240
|
|
1 1 P 1S 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.15983 0.98715
|
|
15 8D+1 0.00000 0.00000 0.00000
|
|
16 8D-1 1.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.98715 0.15983
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08075
|
|
2 2S -0.30483 1.15194
|
|
3 3S 0.03108 -0.11839 0.27300
|
|
4 4S 0.04332 -0.16894 0.28747 0.30449
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.04740
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.11852
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13958
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 1.04740
|
|
7 5PZ 0.00000 1.04740
|
|
8 6PX 0.00000 0.00000 0.31750
|
|
9 6PY -0.11852 0.00000 0.00000 0.31750
|
|
10 6PZ 0.00000 -0.11852 0.00000 0.00000 0.31750
|
|
11 7PX 0.00000 0.00000 0.32046 0.00000 0.00000
|
|
12 7PY -0.13958 0.00000 0.00000 0.32046 0.00000
|
|
13 7PZ 0.00000 -0.13958 0.00000 0.00000 0.32046
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.32384
|
|
12 7PY 0.00000 0.32384
|
|
13 7PZ 0.00000 0.00000 0.32384
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08075
|
|
2 2S -0.30483 1.15194
|
|
3 3S 0.03108 -0.11839 0.27300
|
|
4 4S 0.04332 -0.16894 0.28747 0.30449
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98900
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01758
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00206
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.98900
|
|
7 5PZ 0.00000 0.98900
|
|
8 6PX 0.00000 0.00000 0.00031
|
|
9 6PY 0.01758 0.00000 0.00000 0.00031
|
|
10 6PZ 0.00000 0.01758 0.00000 0.00000 0.00031
|
|
11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
12 7PY -0.00206 0.00000 0.00000 -0.00004 0.00000
|
|
13 7PZ 0.00000 -0.00206 0.00000 0.00000 -0.00004
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 P 1S 2.16151
|
|
2 2S -0.16253 2.30387
|
|
3 3S -0.00238 -0.04197 0.54600
|
|
4 4S 0.00346 -0.09576 0.48899 0.60898
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.03640
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03185
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01262
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 2.03640
|
|
7 5PZ 0.00000 2.03640
|
|
8 6PX 0.00000 0.00000 0.31781
|
|
9 6PY -0.03185 0.00000 0.00000 0.31781
|
|
10 6PZ 0.00000 -0.03185 0.00000 0.00000 0.31781
|
|
11 7PX 0.00000 0.00000 0.20544 0.00000 0.00000
|
|
12 7PY -0.01262 0.00000 0.00000 0.20544 0.00000
|
|
13 7PZ 0.00000 -0.01262 0.00000 0.00000 0.20544
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.32384
|
|
12 7PY 0.00000 0.32384
|
|
13 7PZ 0.00000 0.00000 0.32384
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 P 1S 2.00006 1.00003 1.00003 0.00000
|
|
2 2S 2.00362 1.00181 1.00181 0.00000
|
|
3 3S 0.99065 0.49532 0.49532 0.00000
|
|
4 4S 1.00567 0.50284 0.50284 0.00000
|
|
5 5PX 1.99194 0.99757 0.99437 0.00320
|
|
6 5PY 1.99194 0.99757 0.99437 0.00320
|
|
7 5PZ 1.99194 0.99757 0.99437 0.00320
|
|
8 6PX 0.49140 0.48557 0.00584 0.47973
|
|
9 6PY 0.49140 0.48557 0.00584 0.47973
|
|
10 6PZ 0.49140 0.48557 0.00584 0.47973
|
|
11 7PX 0.51666 0.51686 -0.00020 0.51707
|
|
12 7PY 0.51666 0.51686 -0.00020 0.51707
|
|
13 7PZ 0.51666 0.51686 -0.00020 0.51707
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 P 15.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 P 3.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 P 0.000000 3.000000
|
|
Sum of Mulliken charges = 0.00000 3.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 P 0.000000 3.000000
|
|
Electronic spatial extent (au): <R**2>= 29.8862
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -13.3993 YY= -13.3993 ZZ= -13.3993
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -20.2492 YYYY= -20.2492 ZZZZ= -20.2492 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -6.7497 XXZZ= -6.7497 YYZZ= -6.7497
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-8.122314721916D+02 KE= 3.407085665742D+02
|
|
Symmetry AG KE= 2.479541272420D+02
|
|
Symmetry B1G KE= 4.584374935763D-61
|
|
Symmetry B2G KE= 3.746237604844D-61
|
|
Symmetry B3G KE= 5.809773492168D-61
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 3.091814644406D+01
|
|
Symmetry B2U KE= 3.091814644406D+01
|
|
Symmetry B3U KE= 3.091814644406D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -79.976378 106.215874
|
|
2 (A1G)--O -7.518720 15.876918
|
|
3 (T1U)--O -5.416915 14.775476
|
|
4 (T1U)--O -5.416915 14.775476
|
|
5 (T1U)--O -5.416915 14.775476
|
|
6 (A1G)--O -0.833481 1.884271
|
|
7 (T1U)--O -0.389536 1.367194
|
|
8 (T1U)--O -0.389536 1.367194
|
|
9 (T1U)--O -0.389536 1.367194
|
|
10 (A1G)--V 0.484390 2.144541
|
|
11 (T1U)--V 0.568545 2.294804
|
|
12 (T1U)--V 0.568545 2.294804
|
|
13 (T1U)--V 0.568545 2.294804
|
|
14 (T2G)--V 0.612397 1.305500
|
|
15 (T2G)--V 0.612397 1.305500
|
|
16 (T2G)--V 0.612397 1.305500
|
|
17 (EG)--V 0.612397 1.305500
|
|
18 (EG)--V 0.612397 1.305500
|
|
Total kinetic energy from orbitals= 3.448101473174D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 11:19:50 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\P1(4)\LOOS\27-Mar-2019\0
|
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,4\P\\Version=ES64L-G09R
|
|
evD.01\State=4-A1G\HF=-340.709014\MP2=-340.7725151\MP3=-340.7879091\PU
|
|
HF=-340.709014\PMP2-0=-340.7725151\MP4SDQ=-340.790518\CCSD=-340.790312
|
|
4\CCSD(T)=-340.791325\RMSD=6.704e-09\PG=OH [O(P1)]\\@
|
|
|
|
|
|
There are more things in heaven and earth, Horatio,
|
|
than are dreamt of in your philosophy.
|
|
-- Hamlet, Act I, Scene 5
|
|
Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds.
|
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 11:19:50 2019.
|