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srDFT_G2/G09/F2/F_vtz.out

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diatomics
2019-04-01 22:37:17 +02:00
Entering Gaussian System, Link 0=g09
Input=F_vtz.inp
Output=F_vtz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41554.inp" -scrdir="/mnt/beegfs/tmpdir/42437/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41555.
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
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=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 Apr 1 15:14:25 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
F
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= 19
AtmWgt= 18.9984033
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.6288670
AtZNuc= 9.0000000
Leave Link 101 at Mon Apr 1 15:14:25 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 9 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry F(2)
Framework group OH[O(F)]
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 9 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 15:14:25 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 26 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1950000000D+05 0.5190024441D-03
0.2923000000D+04 0.4015781354D-02
0.6645000000D+03 0.2067746110D-01
0.1875000000D+03 0.8086901703D-01
0.6062000000D+02 0.2358075463D+00
0.2142000000D+02 0.4425823060D+00
0.7950000000D+01 0.3569628672D+00
Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.6645000000D+03 -0.3735980873D-04
0.1875000000D+03 -0.1277472297D-02
0.6062000000D+02 -0.1082201399D-01
0.2142000000D+02 -0.7004820894D-01
0.7950000000D+01 -0.1697466078D+00
0.8815000000D+00 0.1073026608D+01
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2257000000D+01 0.1000000000D+01
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.3041000000D+00 0.1000000000D+01
Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.4388000000D+02 0.4190462069D-01
0.9926000000D+01 0.2626978417D+00
0.2930000000D+01 0.7977593735D+00
Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.9132000000D+00 0.1000000000D+01
Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.2672000000D+00 0.1000000000D+01
Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.3107000000D+01 0.1000000000D+01
Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.8550000000D+00 0.1000000000D+01
Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
0.1917000000D+01 0.1000000000D+01
There are 10 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 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 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 1 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
30 basis functions, 52 primitive gaussians, 35 cartesian basis functions
5 alpha electrons 4 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 Mon Apr 1 15:14:25 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= 30 RedAO= T EigKep= 1.55D-01 NBF= 8 2 2 2 1 5 5 5
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
Leave Link 302 at Mon Apr 1 15:14:26 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 15:14:26 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+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= -99.2602164669472
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U)
(T2U) (T2U) (A2U) (EG) (EG) (T2G) (T2G) (T2G)
(A1G)
Leave Link 401 at Mon Apr 1 15:14:27 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=2086352.
IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
LenX= 33498006 LenY= 33496340
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -99.3889169145203
DIIS: error= 8.51D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -99.3889169145203 IErMin= 1 ErrMin= 8.51D-02
ErrMax= 8.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-02 BMatP= 8.30D-02
IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.149 Goal= None Shift= 0.000
GapD= 1.149 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.96D-03 MaxDP=4.89D-02 OVMax= 5.46D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4003754125873 Delta-E= -0.011458498067 Rises=F Damp=F
DIIS: error= 9.29D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -99.4003754125873 IErMin= 2 ErrMin= 9.29D-03
ErrMax= 9.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 8.30D-02
IDIUse=3 WtCom= 9.07D-01 WtEn= 9.29D-02
Coeff-Com: -0.116D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.105D-01 0.101D+01
Gap= 1.123 Goal= None Shift= 0.000
RMSDP=6.10D-04 MaxDP=9.37D-03 DE=-1.15D-02 OVMax= 1.35D-02
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4007983746726 Delta-E= -0.000422962085 Rises=F Damp=F
DIIS: error= 5.14D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -99.4007983746726 IErMin= 3 ErrMin= 5.14D-03
ErrMax= 5.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.36D-03
IDIUse=3 WtCom= 9.49D-01 WtEn= 5.14D-02
Coeff-Com: -0.199D-01 0.327D+00 0.693D+00
Coeff-En: 0.000D+00 0.641D-01 0.936D+00
Coeff: -0.189D-01 0.313D+00 0.706D+00
Gap= 1.130 Goal= None Shift= 0.000
RMSDP=2.31D-04 MaxDP=3.43D-03 DE=-4.23D-04 OVMax= 5.11D-03
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4009348243027 Delta-E= -0.000136449630 Rises=F Damp=F
DIIS: error= 2.22D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -99.4009348243027 IErMin= 4 ErrMin= 2.22D-04
ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 3.28D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
Coeff-Com: 0.222D-02-0.480D-01-0.719D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.222D-02-0.479D-01-0.717D-01 0.112D+01
Gap= 1.130 Goal= None Shift= 0.000
RMSDP=1.37D-05 MaxDP=1.77D-04 DE=-1.36D-04 OVMax= 1.76D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4009352519259 Delta-E= -0.000000427623 Rises=F Damp=F
DIIS: error= 2.16D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -99.4009352519259 IErMin= 5 ErrMin= 2.16D-05
ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 6.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01
Coeff: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01
Gap= 1.130 Goal= None Shift= 0.000
RMSDP=2.20D-06 MaxDP=2.47D-05 DE=-4.28D-07 OVMax= 2.44D-05
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4009352588288 Delta-E= -0.000000006903 Rises=F Damp=F
DIIS: error= 5.29D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -99.4009352588288 IErMin= 6 ErrMin= 5.29D-06
ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 8.40D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01
Coeff: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01
Gap= 1.130 Goal= None Shift= 0.000
RMSDP=2.53D-07 MaxDP=4.20D-06 DE=-6.90D-09 OVMax= 6.61D-06
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4009352589278 Delta-E= -0.000000000099 Rises=F Damp=F
DIIS: error= 1.45D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -99.4009352589278 IErMin= 7 ErrMin= 1.45D-07
ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 2.22D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00
Coeff-Com: 0.117D+01
Coeff: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00
Coeff: 0.117D+01
Gap= 1.130 Goal= None Shift= 0.000
RMSDP=7.24D-09 MaxDP=1.01D-07 DE=-9.89D-11 OVMax= 1.21D-07
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -99.4009352589 A.U. after 7 cycles
NFock= 7 Conv=0.72D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 9.940286610537D+01 PE=-2.386667343061D+02 EE= 3.986293294183D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 15:14:28 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+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 9.13D-05
Largest core mixing into a valence orbital is 1.42D-05
Largest valence mixing into a core orbital is 1.08D-04
Largest core mixing into a valence orbital is 3.07D-05
Range of M.O.s used for correlation: 2 30
NBasis= 30 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 29 NOA= 4 NOB= 3 NVA= 25 NVB= 26
Singles contribution to E2= -0.3402490301D-02
Leave Link 801 at Mon Apr 1 15:14:28 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= 33320593
LASXX= 5449 LTotXX= 5449 LenRXX= 5449
LTotAB= 6378 MaxLAS= 73080 LenRXY= 73080
NonZer= 82824 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 799425
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= 3 LenV= 33320593
LASXX= 4198 LTotXX= 4198 LenRXX= 54810
LTotAB= 3629 MaxLAS= 54810 LenRXY= 3629
NonZer= 62118 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 779335
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.5227350930D-02 E2= -0.3317156486D-01
alpha-beta T2 = 0.2343033081D-01 E2= -0.1524412903D+00
beta-beta T2 = 0.2592573030D-02 E2= -0.1573103881D-01
ANorm= 0.1015913592D+01
E2 = -0.2047463843D+00 EUMP2 = -0.99605681643240D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.99400935259D+02 E(PMP2)= -0.99605681643D+02
Leave Link 804 at Mon Apr 1 15:14:29 2019, MaxMem= 33554432 cpu: 0.5
(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=2054083.
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= 465 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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.12250984D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0606294D-02 conv= 1.00D-05.
RLE energy= -0.2027207435
E3= -0.10204764D-01 EROMP3= -0.99615886407D+02
E4(SDQ)= -0.68641260D-03 ROMP4(SDQ)= -0.99616572819D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20269970 E(Corr)= -99.603634962
NORM(A)= 0.10155207D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.1222189D-02 conv= 1.00D-05.
RLE energy= -0.2040486819
DE(Corr)= -0.21274648 E(CORR)= -99.613681735 Delta=-1.00D-02
NORM(A)= 0.10157355D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.3170295D-02 conv= 1.00D-05.
RLE energy= -0.2090772956
DE(Corr)= -0.21304947 E(CORR)= -99.613984730 Delta=-3.03D-04
NORM(A)= 0.10167306D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.3437609D-02 conv= 1.00D-05.
RLE energy= -0.2177751710
DE(Corr)= -0.21415751 E(CORR)= -99.615092769 Delta=-1.11D-03
NORM(A)= 0.10189009D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.2670589D-02 conv= 1.00D-05.
RLE energy= -0.2150316682
DE(Corr)= -0.21620108 E(CORR)= -99.617136339 Delta=-2.04D-03
NORM(A)= 0.10181929D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.5502976D-03 conv= 1.00D-05.
RLE energy= -0.2157438069
DE(Corr)= -0.21557634 E(CORR)= -99.616511601 Delta= 6.25D-04
NORM(A)= 0.10183798D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.1379733D-04 conv= 1.00D-05.
RLE energy= -0.2157425462
DE(Corr)= -0.21574294 E(CORR)= -99.616678195 Delta=-1.67D-04
NORM(A)= 0.10183793D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.4484547D-05 conv= 1.00D-05.
RLE energy= -0.2157424940
DE(Corr)= -0.21574246 E(CORR)= -99.616677723 Delta= 4.72D-07
NORM(A)= 0.10183792D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.0241739D-06 conv= 1.00D-05.
RLE energy= -0.2157424646
DE(Corr)= -0.21574245 E(CORR)= -99.616677711 Delta= 1.20D-08
NORM(A)= 0.10183792D+01
CI/CC converged in 9 iterations to DelEn= 1.20D-08 Conv= 1.00D-07 ErrA1= 7.02D-06 Conv= 1.00D-05
Largest amplitude= 4.10D-02
Time for triples= 17.28 seconds.
T4(CCSD)= -0.37014798D-02
T5(CCSD)= 0.72659867D-04
CCSD(T)= -0.99620306531D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 15:17:47 2019, MaxMem= 33554432 cpu: 20.9
(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) (?A) (?A) (?A)
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
(?B) (?B) (?B) (?B) (?B) (?B) (A2U) (?B) (?B)
(?B) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -26.40189 -1.66057 -0.82961 -0.72506 -0.72506
Alpha virt. eigenvalues -- 0.85586 0.90464 0.90464 1.13387 2.15028
Alpha virt. eigenvalues -- 2.16934 2.16934 2.22129 2.22129 4.91385
Alpha virt. eigenvalues -- 4.99998 4.99998 7.25632 7.26706 7.26706
Alpha virt. eigenvalues -- 7.29947 7.29947 7.35301 7.35301 8.68304
Alpha virt. eigenvalues -- 8.71074 8.71074 8.78888 8.78888 9.47796
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -26.40189 -1.66057 -0.82961 -0.72506 -0.72506
1 1 F 1S 0.97696 -0.22681 0.00000 0.00000 0.00000
2 2S -0.00752 0.56387 0.00000 0.00000 0.00000
3 3S 0.04319 0.17163 0.00000 0.00000 0.00000
4 4S 0.00228 0.36950 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.39547 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.39547 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.40678
8 6PX 0.00000 0.00000 0.48299 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.48299 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.50452
11 7PX 0.00000 0.00000 0.34250 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.34250 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.30236
14 8D 0 -0.00016 -0.00039 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
19 9D 0 -0.00018 -0.00226 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00762
25 10F+1 0.00000 0.00000 0.00294 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00294 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (A1G)--V (EG)--V
Eigenvalues -- 0.85586 0.90464 0.90464 1.13387 2.15028
1 1 F 1S 0.00000 0.00000 0.00000 0.03683 0.00217
2 2S 0.00000 0.00000 0.00000 -1.34759 0.01631
3 3S 0.00000 0.00000 0.00000 -0.24596 -0.00347
4 4S 0.00000 0.00000 0.00000 1.65895 -0.01244
5 5PX 0.00000 0.00000 -0.25210 0.00000 0.00000
6 5PY 0.00000 -0.25210 0.00000 0.00000 0.00000
7 5PZ -0.23569 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.72514 0.00000 0.00000
9 6PY 0.00000 -0.72514 0.00000 0.00000 0.00000
10 6PZ -0.71095 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.19089 0.00000 0.00000
12 7PY 0.00000 1.19089 0.00000 0.00000 0.00000
13 7PZ 1.20324 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 -0.00474 -0.00996
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
19 9D 0 0.00000 0.00000 0.00000 0.00879 1.00497
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00224 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 -0.00188 0.00000 0.00000
26 10F-1 0.00000 -0.00188 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T2G)--V (T2G)--V (T2G)--V (EG)--V V
Eigenvalues -- 2.16934 2.16934 2.22129 2.22129 4.91385
1 1 F 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 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -1.21675
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.41936
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.56923
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 -0.00996 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.00996 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.00970 0.00000
18 8D-2 0.00000 0.00000 -0.00970 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 1.00499 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 1.00499 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 1.00487 0.00000
23 9D-2 0.00000 0.00000 1.00487 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00750
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 4.99998 4.99998 7.25632 7.26706 7.26706
1 1 F 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 0.00000 -1.21719 0.00000 0.00605 0.00000
6 5PY -1.21719 0.00000 0.00000 0.00000 0.00605
7 5PZ 0.00000 0.00000 0.00550 0.00000 0.00000
8 6PX 0.00000 1.41971 0.00000 -0.01175 0.00000
9 6PY 1.41971 0.00000 0.00000 0.00000 -0.01175
10 6PZ 0.00000 0.00000 -0.01609 0.00000 0.00000
11 7PX 0.00000 -0.57246 0.00000 0.00484 0.00000
12 7PY -0.57246 0.00000 0.00000 0.00000 0.00484
13 7PZ 0.00000 0.00000 0.00466 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
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.99994 0.00000 0.00000
25 10F+1 0.00000 0.00632 0.00000 0.99997 0.00000
26 10F-1 0.00632 0.00000 0.00000 0.00000 0.99997
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(A2U)--V V V V (T2G)--V
Eigenvalues -- 7.29947 7.29947 7.35301 7.35301 8.68304
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.02348
2 2S 0.00000 0.00000 0.00000 0.00000 -0.06005
3 3S 0.00000 0.00000 0.00000 0.00000 0.04699
4 4S 0.00000 0.00000 0.00000 0.00000 0.03030
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00000
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 0.00000
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 1.15844
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
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.57656
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 1.00000 0.00000 0.00000 0.00000
28 10F-2 1.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 1.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 1.00000 0.00000
26 27 28 29 30
(T2G)--V (T2G)--V (T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 8.71074 8.71074 8.78888 8.78888 9.47796
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 1.19294
2 2S 0.00000 0.00000 0.00000 0.00000 2.75991
3 3S 0.00000 0.00000 0.00000 0.00000 -2.41297
4 4S 0.00000 0.00000 0.00000 0.00000 -1.18197
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00000
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 0.00000
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 0.02303
15 8D+1 1.15868 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 1.15868 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 1.15869 0.00000
18 8D-2 0.00000 0.00000 1.15869 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.01373
20 9D+1 -0.57674 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.57674 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.57697 0.00000
23 9D-2 0.00000 0.00000 -0.57697 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.00590
2 2S -0.13525 0.31801
3 3S 0.00326 0.09645 0.03132
4 4S -0.08159 0.20834 0.06352 0.13654
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15640
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 0.19101
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 0.13545
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 -0.00007 -0.00022 -0.00007 -0.00014 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
19 9D 0 0.00034 -0.00127 -0.00040 -0.00083 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00116
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.15640
7 5PZ 0.00000 0.16547
8 6PX 0.00000 0.00000 0.23328
9 6PY 0.19101 0.00000 0.00000 0.23328
10 6PZ 0.00000 0.20523 0.00000 0.00000 0.25454
11 7PX 0.00000 0.00000 0.16543 0.00000 0.00000
12 7PY 0.13545 0.00000 0.00000 0.16543 0.00000
13 7PZ 0.00000 0.12299 0.00000 0.00000 0.15254
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
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00310 0.00000 0.00000 0.00385
25 10F+1 0.00000 0.00000 0.00142 0.00000 0.00000
26 10F-1 0.00116 0.00000 0.00000 0.00142 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.11731
12 7PY 0.00000 0.11731
13 7PZ 0.00000 0.00000 0.09142
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
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00231 0.00000 0.00000
25 10F+1 0.00101 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00001
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00006
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00001
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 F 1S 1.00590
2 2S -0.13525 0.31801
3 3S 0.00326 0.09645 0.03132
4 4S -0.08159 0.20834 0.06352 0.13654
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15640
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 0.19101
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 0.13545
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 -0.00007 -0.00022 -0.00007 -0.00014 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
19 9D 0 0.00034 -0.00127 -0.00040 -0.00083 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00116
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.15640
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.23328
9 6PY 0.19101 0.00000 0.00000 0.23328
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.16543 0.00000 0.00000
12 7PY 0.13545 0.00000 0.00000 0.16543 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
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00142 0.00000 0.00000
26 10F-1 0.00116 0.00000 0.00000 0.00142 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.11731
12 7PY 0.00000 0.11731
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
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00101 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00001
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00001
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.01179
2 2S -0.02735 0.63601
3 3S 0.00347 0.14505 0.06265
4 4S -0.02406 0.34501 0.06611 0.27308
5 5PX 0.00000 0.00000 0.00000 0.00000 0.31279
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 0.22751
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 0.05347
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
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.31279
7 5PZ 0.00000 0.16547
8 6PX 0.00000 0.00000 0.46656
9 6PY 0.22751 0.00000 0.00000 0.46656
10 6PZ 0.00000 0.12222 0.00000 0.00000 0.25454
11 7PX 0.00000 0.00000 0.21203 0.00000 0.00000
12 7PY 0.05347 0.00000 0.00000 0.21203 0.00000
13 7PZ 0.00000 0.02428 0.00000 0.00000 0.09776
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
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.23462
12 7PY 0.00000 0.23462
13 7PZ 0.00000 0.00000 0.09142
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
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00001
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00006
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00002
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.96386 0.98193 0.98193 0.00000
2 2S 1.09873 0.54936 0.54936 0.00000
3 3S 0.27728 0.13864 0.13864 0.00000
4 4S 0.66013 0.33006 0.33006 0.00000
5 5PX 0.59377 0.29688 0.29688 0.00000
6 5PY 0.59377 0.29688 0.29688 0.00000
7 5PZ 0.31197 0.31197 0.00000 0.31197
8 6PX 0.90610 0.45305 0.45305 0.00000
9 6PY 0.90610 0.45305 0.45305 0.00000
10 6PZ 0.47452 0.47452 0.00000 0.47452
11 7PX 0.50011 0.25006 0.25006 0.00000
12 7PY 0.50011 0.25006 0.25006 0.00000
13 7PZ 0.21346 0.21346 0.00000 0.21346
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
19 9D 0 0.00001 0.00001 0.00001 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00006 0.00006 0.00000 0.00006
25 10F+1 0.00002 0.00001 0.00001 0.00000
26 10F-1 0.00002 0.00001 0.00001 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 F 9.000000
Atomic-Atomic Spin Densities.
1
1 F 1.000000
Mulliken charges and spin densities:
1 2
1 F 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 F 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 10.1298
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= -4.8368 YY= -4.8368 ZZ= -3.9514
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2951 YY= -0.2951 ZZ= 0.5903
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= -2.8153 YYYY= -2.8153 ZZZZ= -1.9698 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.9384 XXZZ= -0.7975 YYZZ= -0.7975
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-2.386667331109D+02 KE= 9.940286610537D+01
Symmetry AG KE= 8.270539784898D+01
Symmetry B1G KE=-3.261365391389D-55
Symmetry B2G KE= 2.420736657159D-37
Symmetry B3G KE= 2.420736657158D-37
Symmetry AU KE= 1.402297523836D-36
Symmetry B1U KE= 3.468875919895D+00
Symmetry B2U KE= 6.614296168252D+00
Symmetry B3U KE= 6.614296168252D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -26.401886 37.260184
2 (A1G)--O -1.660565 4.092515
3 O -0.829606 3.307148
4 O -0.725064 3.307148
5 O -0.725064 3.468876
6 V 0.855858 2.128788
7 V 0.904638 2.283301
8 V 0.904638 2.283301
9 (A1G)--V 1.133868 3.274195
10 (EG)--V 2.150278 2.976103
11 (T2G)--V 2.169340 2.976080
12 (T2G)--V 2.169340 2.976080
13 (T2G)--V 2.221286 2.976491
14 (EG)--V 2.221286 2.976491
15 V 4.913851 11.938115
16 V 4.999983 11.944858
17 V 4.999983 11.944858
18 V 7.256323 8.625923
19 V 7.267063 8.626394
20 V 7.267063 8.626394
21 (A2U)--V 7.299473 8.626500
22 V 7.299473 8.626500
23 V 7.353009 8.626500
24 V 7.353009 8.626500
25 (T2G)--V 8.683044 12.432547
26 (T2G)--V 8.710744 12.426020
27 (T2G)--V 8.710744 12.426020
28 (T2G)--V 8.788881 12.425608
29 (T2G)--V 8.788881 12.425608
30 (T2G)--V 9.477959 31.229510
Total kinetic energy from orbitals= 1.028717420253D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -3.084932 -3.084932 6.169864
--------------------------------------------------------
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 -3.0849 -1549.332 -552.840 -516.801 1.0000 0.0000 0.0000
1 F(19) Bbb -3.0849 -1549.332 -552.840 -516.801 0.0000 1.0000 0.0000
Bcc 6.1699 3098.664 1105.680 1033.603 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 15:17:48 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-pVTZ\F1(2)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R
evD.01\HF=-99.4009353\MP2=-99.6056816\MP3=-99.6158864\PUHF=-99.4009353
\PMP2-0=-99.6056816\MP4SDQ=-99.6165728\CCSD=-99.6166777\CCSD(T)=-99.62
03065\RMSD=7.243e-09\PG=OH [O(F1)]\\@
"PERFECTION IS NOT AN ACCIDENT"
-- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 15:17:48 2019.
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