loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
f5c820a402
srDFT_G2/G09/Small_core/Atoms/avdz/P.out
Pierre-Francois Loos 322bb66fe2 aug
2019-04-05 20:48:30 +02:00

1221 lines
68 KiB
Plaintext
Raw Blame History

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/43348/Gau-34102.inp" -scrdir="/mnt/beegfs/tmpdir/43348/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34103.
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
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 14:18:04 2019, MaxMem= 0 cpu: 0.0
(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 Fri Apr 5 14:18:05 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 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 Fri Apr 5 14:18:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 10 primitive shells out of 53 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.4170000000D-01 0.1000000000D+01
Atom P1 Shell 6 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.1186000000D+00 0.1000000000D+01
Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.3430000000D-01 0.1000000000D+01
Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.3730000000D+00 0.1000000000D+01
Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.1130000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 4 symmetry adapted cartesian basis functions of B1U symmetry.
There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 4 symmetry adapted basis functions of B1U symmetry.
There are 4 symmetry adapted basis functions of B2U symmetry.
There are 4 symmetry adapted basis functions of B3U symmetry.
27 basis functions, 81 primitive gaussians, 29 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 Fri Apr 5 14:18:06 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= 27 RedAO= T EigKep= 1.40D-01 NBF= 9 2 2 2 0 4 4 4
NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4
Leave Link 302 at Fri Apr 5 14:18:07 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 14:18:07 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -340.214427695930
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) (T2G) (T2G) (T2G) (EG)
(EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
(EG) (EG)
The electronic state of the initial guess is 4-A1G.
Leave Link 401 at Fri Apr 5 14:18:08 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=938796.
IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436
LenX= 33508436 LenY= 33507154
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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -340.697509873612
DIIS: error= 3.80D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -340.697509873612 IErMin= 1 ErrMin= 3.80D-02
ErrMax= 3.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 2.49D-02
IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.211 Goal= None Shift= 0.000
GapD= 0.211 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=7.99D-03 MaxDP=6.82D-02 OVMax= 4.99D-03
Cycle 2 Pass 1 IDiag 1:
E= -340.701511258431 Delta-E= -0.004001384819 Rises=F Damp=T
DIIS: error= 1.82D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -340.701511258431 IErMin= 2 ErrMin= 1.82D-02
ErrMax= 1.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-03 BMatP= 2.49D-02
IDIUse=3 WtCom= 8.18D-01 WtEn= 1.82D-01
Coeff-Com: -0.444D+00 0.144D+01
Coeff-En: 0.242D+00 0.758D+00
Coeff: -0.319D+00 0.132D+01
Gap= 0.195 Goal= None Shift= 0.000
RMSDP=6.62D-03 MaxDP=5.91D-02 DE=-4.00D-03 OVMax= 3.58D-03
Cycle 3 Pass 1 IDiag 1:
E= -340.699123001773 Delta-E= 0.002388256658 Rises=F Damp=F
DIIS: error= 1.49D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -340.701511258431 IErMin= 3 ErrMin= 1.49D-02
ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-03 BMatP= 5.62D-03
IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01
Coeff-Com: -0.436D+00 0.877D+00 0.559D+00
Coeff-En: 0.000D+00 0.584D+00 0.416D+00
Coeff: -0.371D+00 0.833D+00 0.538D+00
Gap= 0.203 Goal= None Shift= 0.000
RMSDP=4.68D-03 MaxDP=4.27D-02 DE= 2.39D-03 OVMax= 1.03D-03
Cycle 4 Pass 1 IDiag 1:
E= -340.708574555045 Delta-E= -0.009451553272 Rises=F Damp=F
DIIS: error= 4.83D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -340.708574555045 IErMin= 4 ErrMin= 4.83D-03
ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-04 BMatP= 4.13D-03
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
Coeff-Com: -0.485D+00 0.973D+00 0.671D+00-0.159D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.461D+00 0.926D+00 0.639D+00-0.103D+00
Gap= 0.204 Goal= None Shift= 0.000
RMSDP=3.92D-04 MaxDP=3.61D-03 DE=-9.45D-03 OVMax= 4.01D-05
Cycle 5 Pass 1 IDiag 1:
E= -340.708152639311 Delta-E= 0.000421915734 Rises=F Damp=F
DIIS: error= 5.64D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -340.708574555045 IErMin= 4 ErrMin= 4.83D-03
ErrMax= 5.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-04 BMatP= 4.34D-04
IDIUse=3 WtCom= 1.17D-01 WtEn= 8.83D-01
Large coefficients: NSaved= 5 BigCof= 32.27 CofMax= 10.00 Det=-2.57D-09
Inversion failed. Reducing to 4 matrices.
Large coefficients: NSaved= 4 BigCof= 16.55 CofMax= 10.00 Det=-9.44D-08
Inversion failed. Reducing to 3 matrices.
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: 0.114D-01 0.667D+01-0.568D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.114D-01 0.667D+01-0.568D+01
Gap= 0.199 Goal= None Shift= 0.000
RMSDP=3.03D-03 MaxDP=2.76D-02 DE= 4.22D-04 OVMax= 2.06D-03
Cycle 6 Pass 1 IDiag 1:
E= -340.709811955534 Delta-E= -0.001659316224 Rises=F Damp=F
DIIS: error= 2.35D-04 at cycle 6 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -340.709811955534 IErMin= 4 ErrMin= 2.35D-04
ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 4.34D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
Coeff-Com: -0.570D-02 0.123D+00-0.100D+00 0.983D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.568D-02 0.123D+00-0.998D-01 0.983D+00
Gap= 0.200 Goal= None Shift= 0.000
RMSDP=1.13D-04 MaxDP=1.41D-03 DE=-1.66D-03 OVMax= 1.55D-04
Cycle 7 Pass 1 IDiag 1:
E= -340.709814005362 Delta-E= -0.000002049828 Rises=F Damp=F
DIIS: error= 5.24D-05 at cycle 7 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -340.709814005362 IErMin= 5 ErrMin= 5.24D-05
ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 1.49D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.528D-03-0.234D+00 0.204D+00-0.534D-01 0.108D+01
Coeff: 0.528D-03-0.234D+00 0.204D+00-0.534D-01 0.108D+01
Gap= 0.200 Goal= None Shift= 0.000
RMSDP=2.11D-05 MaxDP=2.84D-04 DE=-2.05D-06 OVMax= 9.72D-05
Cycle 8 Pass 1 IDiag 1:
E= -340.709814073896 Delta-E= -0.000000068533 Rises=F Damp=F
DIIS: error= 6.20D-06 at cycle 8 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -340.709814073896 IErMin= 6 ErrMin= 6.20D-06
ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-10 BMatP= 3.84D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.946D-04 0.247D-01-0.230D-01 0.114D-01-0.158D+00 0.115D+01
Coeff: -0.946D-04 0.247D-01-0.230D-01 0.114D-01-0.158D+00 0.115D+01
Gap= 0.200 Goal= None Shift= 0.000
RMSDP=4.51D-06 MaxDP=4.00D-05 DE=-6.85D-08 OVMax= 1.52D-05
Cycle 9 Pass 1 IDiag 1:
E= -340.709814076532 Delta-E= -0.000000002636 Rises=F Damp=F
DIIS: error= 9.28D-07 at cycle 9 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -340.709814076532 IErMin= 7 ErrMin= 9.28D-07
ErrMax= 9.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 9.08D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.115D-04-0.402D-03 0.654D-03-0.204D-02 0.126D-01-0.706D-01
Coeff-Com: 0.106D+01
Coeff: 0.115D-04-0.402D-03 0.654D-03-0.204D-02 0.126D-01-0.706D-01
Coeff: 0.106D+01
Gap= 0.200 Goal= None Shift= 0.000
RMSDP=7.11D-07 MaxDP=6.60D-06 DE=-2.64D-09 OVMax= 2.68D-07
Cycle 10 Pass 1 IDiag 1:
E= -340.709814076594 Delta-E= -0.000000000062 Rises=F Damp=F
DIIS: error= 9.85D-08 at cycle 10 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -340.709814076594 IErMin= 8 ErrMin= 9.85D-08
ErrMax= 9.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 2.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.372D-06-0.116D-03 0.820D-04 0.919D-04-0.898D-04-0.609D-02
Coeff-Com: -0.323D-01 0.104D+01
Coeff: -0.372D-06-0.116D-03 0.820D-04 0.919D-04-0.898D-04-0.609D-02
Coeff: -0.323D-01 0.104D+01
Gap= 0.200 Goal= None Shift= 0.000
RMSDP=6.27D-08 MaxDP=5.62D-07 DE=-6.18D-11 OVMax= 1.43D-07
Cycle 11 Pass 1 IDiag 1:
E= -340.709814076594 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.42D-09 at cycle 11 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -340.709814076594 IErMin= 9 ErrMin= 2.42D-09
ErrMax= 2.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-16 BMatP= 2.16D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.443D-08 0.168D-05-0.962D-06-0.124D-05 0.215D-05 0.100D-03
Coeff-Com: -0.227D-04-0.845D-02 0.101D+01
Coeff: 0.443D-08 0.168D-05-0.962D-06-0.124D-05 0.215D-05 0.100D-03
Coeff: -0.227D-04-0.845D-02 0.101D+01
Gap= 0.200 Goal= None Shift= 0.000
RMSDP=1.46D-09 MaxDP=1.32D-08 DE=-1.71D-13 OVMax= 1.83D-09
SCF Done: E(ROHF) = -340.709814077 A.U. after 11 cycles
NFock= 11 Conv=0.15D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
<L.S>= 0.000000000000E+00
KE= 3.406860843493D+02 PE=-8.121406872859D+02 EE= 1.307447888600D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 3.7500, after 3.7500
Leave Link 502 at Fri Apr 5 14:18:09 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= 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= 3.43D-02 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 6.16D-06
Largest core mixing into a valence orbital is 4.90D-06
Largest valence mixing into a core orbital is 6.96D-06
Largest core mixing into a valence orbital is 5.56D-06
Range of M.O.s used for correlation: 2 27
NBasis= 27 NAE= 9 NBE= 6 NFC= 1 NFV= 0
NROrb= 26 NOA= 8 NOB= 5 NVA= 18 NVB= 21
Singles contribution to E2= -0.1032590294D-03
Leave Link 801 at Fri Apr 5 14:18:10 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= 8 LenV= 33364619
LASXX= 6850 LTotXX= 6850 LenRXX= 6850
LTotAB= 8748 MaxLAS= 90480 LenRXY= 90480
NonZer= 99216 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 818226
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 33364619
LASXX= 4852 LTotXX= 4852 LenRXX= 56550
LTotAB= 2865 MaxLAS= 56550 LenRXY= 2865
NonZer= 62010 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 780311
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1067576724D-01 E2= -0.1970098229D-01
alpha-beta T2 = 0.2795022977D-01 E2= -0.5252720145D-01
beta-beta T2 = 0.1217323484D-03 E2= -0.1233543270D-02
ANorm= 0.1019250505D+01
E2 = -0.7356498603D-01 EUMP2 = -0.34078337906263D+03
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
E(PUHF)= -0.34070981408D+03 E(PMP2)= -0.34078337906D+03
Leave Link 804 at Fri Apr 5 14:18:10 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928.
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= 378 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= 118
NAB= 40 NAA= 28 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 118
NAB= 40 NAA= 28 NBB= 10.
MP4(R+Q)= 0.17766032D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.7142934D-02 conv= 1.00D-05.
RLE energy= -0.0716175810
E3= -0.15769539D-01 EROMP3= -0.34079914860D+03
E4(SDQ)= -0.24362357D-02 ROMP4(SDQ)= -0.34080158484D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.71564601E-01 E(Corr)= -340.78137868
NORM(A)= 0.10180917D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 118
NAB= 40 NAA= 28 NBB= 10.
Norm of the A-vectors is 1.3886056D-01 conv= 1.00D-05.
RLE energy= -0.0737157287
DE(Corr)= -0.86959859E-01 E(CORR)= -340.79677394 Delta=-1.54D-02
NORM(A)= 0.10192833D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 118
NAB= 40 NAA= 28 NBB= 10.
Norm of the A-vectors is 1.2397992D-01 conv= 1.00D-05.
RLE energy= -0.0925189921
DE(Corr)= -0.87419067E-01 E(CORR)= -340.79723314 Delta=-4.59D-04
NORM(A)= 0.10321774D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 118
NAB= 40 NAA= 28 NBB= 10.
Norm of the A-vectors is 9.9030568D-03 conv= 1.00D-05.
RLE energy= -0.0897724563
DE(Corr)= -0.91534150E-01 E(CORR)= -340.80134823 Delta=-4.12D-03
NORM(A)= 0.10301716D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 118
NAB= 40 NAA= 28 NBB= 10.
Norm of the A-vectors is 1.1141283D-02 conv= 1.00D-05.
RLE energy= -0.0903467395
DE(Corr)= -0.91019555E-01 E(CORR)= -340.80083363 Delta= 5.15D-04
NORM(A)= 0.10306294D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 118
NAB= 40 NAA= 28 NBB= 10.
Norm of the A-vectors is 7.2956619D-03 conv= 1.00D-05.
RLE energy= -0.0913686720
DE(Corr)= -0.91144846E-01 E(CORR)= -340.80095892 Delta=-1.25D-04
NORM(A)= 0.10314293D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 118
NAB= 40 NAA= 28 NBB= 10.
Norm of the A-vectors is 9.1964154D-05 conv= 1.00D-05.
RLE energy= -0.0913572469
DE(Corr)= -0.91363188E-01 E(CORR)= -340.80117726 Delta=-2.18D-04
NORM(A)= 0.10314185D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 118
NAB= 40 NAA= 28 NBB= 10.
Norm of the A-vectors is 4.0555118D-05 conv= 1.00D-05.
RLE energy= -0.0913614558
DE(Corr)= -0.91360377E-01 E(CORR)= -340.80117445 Delta= 2.81D-06
NORM(A)= 0.10314221D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 118
NAB= 40 NAA= 28 NBB= 10.
Norm of the A-vectors is 8.0478893D-06 conv= 1.00D-05.
RLE energy= -0.0913614338
DE(Corr)= -0.91361399E-01 E(CORR)= -340.80117548 Delta=-1.02D-06
NORM(A)= 0.10314222D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 118
NAB= 40 NAA= 28 NBB= 10.
Norm of the A-vectors is 1.4815349D-06 conv= 1.00D-05.
RLE energy= -0.0913614034
DE(Corr)= -0.91361409E-01 E(CORR)= -340.80117549 Delta=-1.03D-08
NORM(A)= 0.10314221D+01
CI/CC converged in 10 iterations to DelEn=-1.03D-08 Conv= 1.00D-07 ErrA1= 1.48D-06 Conv= 1.00D-05
Largest amplitude= 4.33D-02
Time for triples= 13.97 seconds.
T4(CCSD)= -0.17359085D-02
T5(CCSD)= 0.34024510D-05
CCSD(T)= -0.34080290799D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 14:22:08 2019, MaxMem= 33554432 cpu: 18.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G)
(EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (EG) (T2G)
(T2G)
The electronic state is 4-A1G.
Alpha occ. eigenvalues -- -79.98228 -7.52404 -5.42228 -5.42228 -5.42228
Alpha occ. eigenvalues -- -0.83638 -0.39207 -0.39207 -0.39207
Alpha virt. eigenvalues -- 0.08812 0.10104 0.10104 0.10104 0.25807
Alpha virt. eigenvalues -- 0.25807 0.25807 0.25807 0.25807 0.67697
Alpha virt. eigenvalues -- 0.67697 0.67697 0.70407 0.85291 0.85291
Alpha virt. eigenvalues -- 0.85291 0.85291 0.85291
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -79.98228 -7.52404 -5.42228 -5.42228 -5.42228
1 1 P 1S 1.00108 -0.27027 0.00000 0.00000 0.00000
2 2S -0.00388 1.03469 0.00000 0.00000 0.00000
3 3S 0.00075 0.03336 0.00000 0.00000 0.00000
4 4S -0.00058 -0.01625 0.00000 0.00000 0.00000
5 5S 0.00018 0.00460 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99445
7 6PY 0.00000 0.00000 0.99445 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.99445 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.01794
10 7PY 0.00000 0.00000 0.01794 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.01794 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00276
13 8PY 0.00000 0.00000 -0.00276 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.00276 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00084
16 9PY 0.00000 0.00000 0.00084 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00084 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-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 -- -0.83638 -0.39207 -0.39207 -0.39207 0.08812
1 1 P 1S 0.07446 0.00000 0.00000 0.00000 -0.01831
2 2S -0.28583 0.00000 0.00000 0.00000 0.14372
3 3S 0.52845 0.00000 0.00000 0.00000 -0.00799
4 4S 0.53511 0.00000 0.00000 0.00000 -1.26857
5 5S 0.01291 0.00000 0.00000 0.00000 1.70883
6 6PX 0.00000 0.00000 -0.24162 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.24162 0.00000
8 6PZ 0.00000 -0.24162 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.56705 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.56705 0.00000
11 7PZ 0.00000 0.56705 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.54772 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.54772 0.00000
14 8PZ 0.00000 0.54772 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.03317 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.03317 0.00000
17 9PZ 0.00000 0.03317 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
Eigenvalues -- 0.10104 0.10104 0.10104 0.25807 0.25807
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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.06303 0.00000 0.00000 0.00000
7 6PY 0.06303 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.06303 0.00000 0.00000
9 7PX 0.00000 -0.10908 0.00000 0.00000 0.00000
10 7PY -0.10908 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.10908 0.00000 0.00000
12 8PX 0.00000 -0.57584 0.00000 0.00000 0.00000
13 8PY -0.57584 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.57584 0.00000 0.00000
15 9PX 0.00000 1.24423 0.00000 0.00000 0.00000
16 9PY 1.24423 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 1.24423 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.08593 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.00021 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.08593
23 11D 0 0.00000 0.00000 0.00000 0.94980 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.00233 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.94981
16 17 18 19 20
(T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V
Eigenvalues -- 0.25807 0.25807 0.25807 0.67697 0.67697
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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.30476 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.30476
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -1.35069 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.35069
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 1.58337 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 1.58337
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.58675 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.58675
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00021 0.00000 0.00000
19 10D+1 0.00000 0.08593 0.00000 0.00000 0.00000
20 10D-1 0.08593 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.08593 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00233 0.00000 0.00000
24 11D+1 0.00000 0.94981 0.00000 0.00000 0.00000
25 11D-1 0.94981 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.94980 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(T1U)--V (A1G)--V (EG)--V (T2G)--V (EG)--V
Eigenvalues -- 0.67697 0.70407 0.85291 0.85291 0.85291
1 1 P 1S 0.00000 -0.11194 0.00000 0.00000 0.00000
2 2S 0.00000 -0.31583 0.00000 0.00000 0.00000
3 3S 0.00000 -2.29509 0.00000 0.00000 0.00000
4 4S 0.00000 3.27538 0.00000 0.00000 0.00000
5 5S 0.00000 -1.25155 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.30476 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -1.35069 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 1.58337 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.58675 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 1.19689 0.00000 0.06017
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 1.19840 0.00000
21 10D+2 0.00000 0.00000 -0.06017 0.00000 1.19689
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.73488 0.00000 -0.03695
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.73581 0.00000
26 11D+2 0.00000 0.00000 0.03695 0.00000 -0.73488
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27
(T2G)--V (T2G)--V
Eigenvalues -- 0.85291 0.85291
1 1 P 1S 0.00000 0.00000
2 2S 0.00000 0.00000
3 3S 0.00000 0.00000
4 4S 0.00000 0.00000
5 5S 0.00000 0.00000
6 6PX 0.00000 0.00000
7 6PY 0.00000 0.00000
8 6PZ 0.00000 0.00000
9 7PX 0.00000 0.00000
10 7PY 0.00000 0.00000
11 7PZ 0.00000 0.00000
12 8PX 0.00000 0.00000
13 8PY 0.00000 0.00000
14 8PZ 0.00000 0.00000
15 9PX 0.00000 0.00000
16 9PY 0.00000 0.00000
17 9PZ 0.00000 0.00000
18 10D 0 0.00000 0.00000
19 10D+1 0.00000 1.19840
20 10D-1 0.00000 0.00000
21 10D+2 0.00000 0.00000
22 10D-2 1.19840 0.00000
23 11D 0 0.00000 0.00000
24 11D+1 0.00000 -0.73581
25 11D-1 0.00000 0.00000
26 11D+2 0.00000 0.00000
27 11D-2 -0.73581 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08074
2 2S -0.30481 1.15229
3 3S 0.03108 -0.11653 0.28038
4 4S 0.04366 -0.16976 0.28224 0.28660
5 5S -0.00010 0.00107 0.00697 0.00683 0.00019
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.04730
7 6PY 0.00000 1.04730
8 6PZ 0.00000 0.00000 1.04730
9 7PX -0.11917 0.00000 0.00000 0.32187
10 7PY 0.00000 -0.11917 0.00000 0.00000 0.32187
11 7PZ 0.00000 0.00000 -0.11917 0.00000 0.00000
12 8PX -0.13509 0.00000 0.00000 0.31054 0.00000
13 8PY 0.00000 -0.13509 0.00000 0.00000 0.31054
14 8PZ 0.00000 0.00000 -0.13509 0.00000 0.00000
15 9PX -0.00718 0.00000 0.00000 0.01883 0.00000
16 9PY 0.00000 -0.00718 0.00000 0.00000 0.01883
17 9PZ 0.00000 0.00000 -0.00718 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.32187
12 8PX 0.00000 0.30001
13 8PY 0.00000 0.00000 0.30001
14 8PZ 0.31054 0.00000 0.00000 0.30001
15 9PX 0.00000 0.01817 0.00000 0.00000 0.00110
16 9PY 0.00000 0.00000 0.01817 0.00000 0.00000
17 9PZ 0.01883 0.00000 0.00000 0.01817 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00110
17 9PZ 0.00000 0.00110
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08074
2 2S -0.30481 1.15229
3 3S 0.03108 -0.11653 0.28038
4 4S 0.04366 -0.16976 0.28224 0.28660
5 5S -0.00010 0.00107 0.00697 0.00683 0.00019
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.98893
7 6PY 0.00000 0.98893
8 6PZ 0.00000 0.00000 0.98893
9 7PX 0.01784 0.00000 0.00000 0.00032
10 7PY 0.00000 0.01784 0.00000 0.00000 0.00032
11 7PZ 0.00000 0.00000 0.01784 0.00000 0.00000
12 8PX -0.00275 0.00000 0.00000 -0.00005 0.00000
13 8PY 0.00000 -0.00275 0.00000 0.00000 -0.00005
14 8PZ 0.00000 0.00000 -0.00275 0.00000 0.00000
15 9PX 0.00083 0.00000 0.00000 0.00002 0.00000
16 9PY 0.00000 0.00083 0.00000 0.00000 0.00002
17 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00032
12 8PX 0.00000 0.00001
13 8PY 0.00000 0.00000 0.00001
14 8PZ -0.00005 0.00000 0.00000 0.00001
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00002 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 P 1S 2.16148
2 2S -0.16252 2.30457
3 3S -0.00238 -0.04131 0.56075
4 4S 0.00349 -0.09622 0.48009 0.57321
5 5S 0.00000 0.00028 0.00730 0.01107 0.00038
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 2.03623
7 6PY 0.00000 2.03623
8 6PZ 0.00000 0.00000 2.03623
9 7PX -0.03197 0.00000 0.00000 0.32219
10 7PY 0.00000 -0.03197 0.00000 0.00000 0.32219
11 7PZ 0.00000 0.00000 -0.03197 0.00000 0.00000
12 8PX -0.01228 0.00000 0.00000 0.19907 0.00000
13 8PY 0.00000 -0.01228 0.00000 0.00000 0.19907
14 8PZ 0.00000 0.00000 -0.01228 0.00000 0.00000
15 9PX -0.00013 0.00000 0.00000 0.00400 0.00000
16 9PY 0.00000 -0.00013 0.00000 0.00000 0.00400
17 9PZ 0.00000 0.00000 -0.00013 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.32219
12 8PX 0.00000 0.30002
13 8PY 0.00000 0.00000 0.30002
14 8PZ 0.19907 0.00000 0.00000 0.30002
15 9PX 0.00000 0.01155 0.00000 0.00000 0.00110
16 9PY 0.00000 0.00000 0.01155 0.00000 0.00000
17 9PZ 0.00400 0.00000 0.00000 0.01155 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00110
17 9PZ 0.00000 0.00110
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 P 1S 2.00007 1.00003 1.00003 0.00000
2 2S 2.00481 1.00240 1.00240 0.00000
3 3S 1.00445 0.50223 0.50223 0.00000
4 4S 0.97164 0.48582 0.48582 0.00000
5 5S 0.01903 0.00952 0.00952 0.00000
6 6PX 1.99185 0.99752 0.99433 0.00319
7 6PY 1.99185 0.99752 0.99433 0.00319
8 6PZ 1.99185 0.99752 0.99433 0.00319
9 7PX 0.49329 0.48736 0.00592 0.48144
10 7PY 0.49329 0.48736 0.00592 0.48144
11 7PZ 0.49329 0.48736 0.00592 0.48144
12 8PX 0.49835 0.49862 -0.00027 0.49889
13 8PY 0.49835 0.49862 -0.00027 0.49889
14 8PZ 0.49835 0.49862 -0.00027 0.49889
15 9PX 0.01651 0.01649 0.00002 0.01648
16 9PY 0.01651 0.01649 0.00002 0.01648
17 9PZ 0.01651 0.01649 0.00002 0.01648
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-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>= 30.4135
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= -13.6357 YY= -13.6357 ZZ= -13.6357
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= -21.9289 YYYY= -21.9289 ZZZZ= -21.9289 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.3096 XXZZ= -7.3096 YYZZ= -7.3096
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-8.121406872081D+02 KE= 3.406860843493D+02
Symmetry AG KE= 2.479510859914D+02
Symmetry B1G KE= 1.831867864115D-61
Symmetry B2G KE= 1.385447798732D-61
Symmetry B3G KE= 2.223664941262D-61
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.091166611931D+01
Symmetry B2U KE= 3.091166611931D+01
Symmetry B3U KE= 3.091166611931D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -79.982284 106.216470
2 (A1G)--O -7.524038 15.871177
3 (T1U)--O -5.422282 14.774447
4 (T1U)--O -5.422282 14.774447
5 (T1U)--O -5.422282 14.774447
6 (A1G)--O -0.836376 1.887896
7 (T1U)--O -0.392070 1.362772
8 (T1U)--O -0.392070 1.362772
9 (T1U)--O -0.392070 1.362772
10 (A1G)--V 0.088124 0.291295
11 (T1U)--V 0.101043 0.200958
12 (T1U)--V 0.101043 0.200958
13 (T1U)--V 0.101043 0.200958
14 (EG)--V 0.258071 0.421364
15 (T2G)--V 0.258071 0.421364
16 (T2G)--V 0.258071 0.421364
17 (T2G)--V 0.258071 0.421364
18 (EG)--V 0.258071 0.421364
19 (T1U)--V 0.676972 2.426264
20 (T1U)--V 0.676972 2.426264
21 (T1U)--V 0.676972 2.426264
22 (A1G)--V 0.704072 2.354133
23 (EG)--V 0.852914 1.495570
24 (T2G)--V 0.852914 1.495570
25 (EG)--V 0.852914 1.495570
26 (T2G)--V 0.852914 1.495570
27 (T2G)--V 0.852914 1.495570
Total kinetic energy from orbitals= 3.447743998976D+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 0.0000 0.0000 1.0000
1 P(31) Bbb 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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 Fri Apr 5 14:22:09 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\P1(4)\LOOS\05-Apr-2
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
nt\\G2\\0,4\P\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-340.7098141\MP
2=-340.7833791\MP3=-340.7991486\PUHF=-340.7098141\PMP2-0=-340.7833791\
MP4SDQ=-340.8015848\CCSD=-340.8011755\CCSD(T)=-340.802908\RMSD=1.465e-
09\PG=OH [O(P1)]\\@
EXPERIENCE IS A WONDERFUL THING. IT ENABLES
YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN.
- BACK OF A SUGAR PACKET
Job cpu time: 0 days 0 hours 0 minutes 20.2 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 14:22:09 2019.
Reference in New Issue View Git Blame Copy Permalink