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srDFT_G2/G09/Large_core/Molecules/avtz/ClO.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=ClO.inp
Output=ClO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-123964.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 123965.
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
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=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=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 04:25:48 2019, MaxMem= 13421772800 cpu: 4.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Cl
O 1 R
Variables:
R 1.59263
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 35 16
AtmWgt= 34.9688527 15.9949146
NucSpn= 3 0
AtZEff= 0.0000000 0.0000000
NQMom= -8.1650000 0.0000000
NMagM= 0.8218740 0.0000000
AtZNuc= 17.0000000 8.0000000
Leave Link 101 at Fri Apr 5 04:25:48 2019, MaxMem= 13421772800 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.592628
---------------------------------------------------------------------
Stoichiometry ClO(2)
Framework group C*V[C*(OCl)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.509641
2 8 0 0.000000 0.000000 -1.082987
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075
Leave Link 202 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 16 primitive shells out of 94 were deleted.
AO basis set (Overlap normalization):
Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229
0.4561000000D+06 0.4932294768D-04
0.6833000000D+05 0.3832079673D-03
0.1555000000D+05 0.2009478156D-02
0.4405000000D+04 0.8389501239D-02
0.1439000000D+04 0.2948439505D-01
0.5204000000D+03 0.8787599479D-01
0.2031000000D+03 0.2115897588D+00
0.8396000000D+02 0.3656115543D+00
0.3620000000D+02 0.3412463497D+00
0.1583000000D+02 0.1021625703D+00
0.6334000000D+01 0.2142499488D-02
Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229
0.4405000000D+04 -0.2217479249D-05
0.1439000000D+04 -0.1711897081D-03
0.5204000000D+03 -0.1279228461D-02
0.2031000000D+03 -0.9329562653D-02
0.8396000000D+02 -0.3989100624D-01
0.3620000000D+02 -0.1055360847D+00
0.1583000000D+02 0.9362024461D-02
0.6334000000D+01 0.5105111402D+00
0.2694000000D+01 0.5731507365D+00
Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229
0.1439000000D+04 0.4039492452D-05
0.2031000000D+03 0.2124817652D-03
0.8396000000D+02 0.8594844525D-03
0.3620000000D+02 0.4632481592D-02
0.1583000000D+02 0.4473434898D-03
0.6334000000D+01 -0.7384382448D-01
0.2694000000D+01 -0.3622719942D+00
0.4313000000D+00 0.1166203372D+01
Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229
0.9768000000D+00 0.1000000000D+01
Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229
0.1625000000D+00 0.1000000000D+01
Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.963081677229
0.5910000000D-01 0.1000000000D+01
Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.963081677229
0.6633000000D+03 0.2472064025D-02
0.1568000000D+03 0.1975502338D-01
0.4998000000D+02 0.9099173548D-01
0.1842000000D+02 0.2631878341D+00
0.7240000000D+01 0.4490780732D+00
0.2922000000D+01 0.3601830723D+00
Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.963081677229
0.1568000000D+03 0.3034278089D-04
0.4998000000D+02 -0.1224758259D-02
0.1842000000D+02 -0.6014297716D-02
0.7240000000D+01 -0.2764013227D-01
0.2922000000D+01 0.4351056122D-03
0.3818000000D+00 0.1003072725D+01
Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.963081677229
0.1022000000D+01 0.1000000000D+01
Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.963081677229
0.1301000000D+00 0.1000000000D+01
Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.963081677229
0.4190000000D-01 0.1000000000D+01
Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.963081677229
0.1046000000D+01 0.1000000000D+01
Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.963081677229
0.3440000000D+00 0.1000000000D+01
Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.963081677229
0.1350000000D+00 0.1000000000D+01
Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.963081677229
0.7060000000D+00 0.1000000000D+01
Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.963081677229
0.3120000000D+00 0.1000000000D+01
Atom O2 Shell 17 S 7 bf 51 - 51 0.000000000000 0.000000000000 -2.046548564111
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O2 Shell 18 S 6 bf 52 - 52 0.000000000000 0.000000000000 -2.046548564111
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O2 Shell 19 S 1 bf 53 - 53 0.000000000000 0.000000000000 -2.046548564111
0.1752000000D+01 0.1000000000D+01
Atom O2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -2.046548564111
0.2384000000D+00 0.1000000000D+01
Atom O2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -2.046548564111
0.7376000000D-01 0.1000000000D+01
Atom O2 Shell 22 P 3 bf 56 - 58 0.000000000000 0.000000000000 -2.046548564111
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O2 Shell 23 P 1 bf 59 - 61 0.000000000000 0.000000000000 -2.046548564111
0.7156000000D+00 0.1000000000D+01
Atom O2 Shell 24 P 1 bf 62 - 64 0.000000000000 0.000000000000 -2.046548564111
0.2140000000D+00 0.1000000000D+01
Atom O2 Shell 25 P 1 bf 65 - 67 0.000000000000 0.000000000000 -2.046548564111
0.5974000000D-01 0.1000000000D+01
Atom O2 Shell 26 D 1 bf 68 - 72 0.000000000000 0.000000000000 -2.046548564111
0.2314000000D+01 0.1000000000D+01
Atom O2 Shell 27 D 1 bf 73 - 77 0.000000000000 0.000000000000 -2.046548564111
0.6450000000D+00 0.1000000000D+01
Atom O2 Shell 28 D 1 bf 78 - 82 0.000000000000 0.000000000000 -2.046548564111
0.2140000000D+00 0.1000000000D+01
Atom O2 Shell 29 F 1 bf 83 - 89 0.000000000000 0.000000000000 -2.046548564111
0.1428000000D+01 0.1000000000D+01
Atom O2 Shell 30 F 1 bf 90 - 96 0.000000000000 0.000000000000 -2.046548564111
0.5000000000D+00 0.1000000000D+01
There are 50 symmetry adapted cartesian basis functions of A1 symmetry.
There are 10 symmetry adapted cartesian basis functions of A2 symmetry.
There are 27 symmetry adapted cartesian basis functions of B1 symmetry.
There are 27 symmetry adapted cartesian basis functions of B2 symmetry.
There are 40 symmetry adapted basis functions of A1 symmetry.
There are 10 symmetry adapted basis functions of A2 symmetry.
There are 23 symmetry adapted basis functions of B1 symmetry.
There are 23 symmetry adapted basis functions of B2 symmetry.
96 basis functions, 186 primitive gaussians, 114 cartesian basis functions
13 alpha electrons 12 beta electrons
nuclear repulsion energy 45.1882753343 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 2.3
(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= 96 RedAO= T EigKep= 1.25D-03 NBF= 40 10 23 23
NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 23 23
Leave Link 302 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 5.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -533.851601127879
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
(PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA)
(PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA)
(DLTA) (PI) (PI) (PI) (PI) (PHI) (PHI) (DLTA)
(DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (SG)
Leave Link 401 at Fri Apr 5 04:25:50 2019, MaxMem= 13421772800 cpu: 8.9
(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=13689967.
IVT= 61190 IEndB= 61190 NGot= 13421772800 MDV= 13416149913
LenX= 13416149913 LenY= 13416136476
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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -534.135997950758
DIIS: error= 4.70D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -534.135997950758 IErMin= 1 ErrMin= 4.70D-02
ErrMax= 4.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01
IDIUse=3 WtCom= 5.30D-01 WtEn= 4.70D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.276 Goal= None Shift= 0.000
GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.21D-03 MaxDP=1.55D-01 OVMax= 1.83D-01
Cycle 2 Pass 1 IDiag 1:
E= -534.187634134336 Delta-E= -0.051636183578 Rises=F Damp=T
DIIS: error= 1.97D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -534.187634134336 IErMin= 2 ErrMin= 1.97D-02
ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-02 BMatP= 3.23D-01
IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01
Coeff-Com: -0.106D+00 0.111D+01
Coeff-En: 0.621D-01 0.938D+00
Coeff: -0.725D-01 0.107D+01
Gap= 0.257 Goal= None Shift= 0.000
RMSDP=1.57D-03 MaxDP=4.29D-02 DE=-5.16D-02 OVMax= 2.25D-01
Cycle 3 Pass 1 IDiag 1:
E= -534.254148876476 Delta-E= -0.066514742139 Rises=F Damp=F
DIIS: error= 1.65D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -534.254148876476 IErMin= 3 ErrMin= 1.65D-02
ErrMax= 1.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 6.65D-02
IDIUse=3 WtCom= 8.35D-01 WtEn= 1.65D-01
Coeff-Com: -0.204D+00 0.388D+00 0.816D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.170D+00 0.324D+00 0.846D+00
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=1.30D-03 MaxDP=5.65D-02 DE=-6.65D-02 OVMax= 8.69D-02
Cycle 4 Pass 1 IDiag 1:
E= -534.278442156057 Delta-E= -0.024293279581 Rises=F Damp=F
DIIS: error= 8.76D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -534.278442156057 IErMin= 4 ErrMin= 8.76D-03
ErrMax= 8.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-03 BMatP= 1.50D-02
IDIUse=3 WtCom= 9.12D-01 WtEn= 8.76D-02
Coeff-Com: 0.179D-01-0.503D-01 0.347D+00 0.685D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.164D-01-0.459D-01 0.317D+00 0.712D+00
Gap= 0.229 Goal= None Shift= 0.000
RMSDP=4.78D-04 MaxDP=1.81D-02 DE=-2.43D-02 OVMax= 1.88D-02
Cycle 5 Pass 1 IDiag 1:
E= -534.286193530357 Delta-E= -0.007751374300 Rises=F Damp=F
DIIS: error= 6.32D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -534.286193530357 IErMin= 5 ErrMin= 6.32D-03
ErrMax= 6.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 5.98D-03
IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02
Coeff-Com: 0.341D-01-0.720D-01 0.190D+00 0.758D-01 0.772D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.320D-01-0.675D-01 0.178D+00 0.710D-01 0.787D+00
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=3.82D-04 MaxDP=1.72D-02 DE=-7.75D-03 OVMax= 1.23D-02
Cycle 6 Pass 1 IDiag 1:
E= -534.290757196372 Delta-E= -0.004563666015 Rises=F Damp=F
DIIS: error= 5.69D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -534.290757196372 IErMin= 6 ErrMin= 5.69D-03
ErrMax= 5.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-03 BMatP= 2.06D-03
IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02
Coeff-Com: 0.167D-01-0.377D-01 0.213D+00 0.552D-01-0.481D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.157D-01-0.356D-01 0.201D+00 0.521D-01-0.454D+00 0.122D+01
Gap= 0.231 Goal= None Shift= 0.000
RMSDP=3.46D-04 MaxDP=1.33D-02 DE=-4.56D-03 OVMax= 1.30D-02
Cycle 7 Pass 1 IDiag 1:
E= -534.294257660471 Delta-E= -0.003500464100 Rises=F Damp=F
DIIS: error= 4.57D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -534.294257660471 IErMin= 7 ErrMin= 4.57D-03
ErrMax= 4.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 1.82D-03
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02
Coeff-Com: -0.536D-03-0.149D-02 0.164D+00 0.885D-01-0.634D+00-0.512D+00
Coeff-Com: 0.190D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.511D-03-0.142D-02 0.156D+00 0.844D-01-0.605D+00-0.489D+00
Coeff: 0.185D+01
Gap= 0.236 Goal= None Shift= 0.000
RMSDP=5.27D-04 MaxDP=1.79D-02 DE=-3.50D-03 OVMax= 2.09D-02
Cycle 8 Pass 1 IDiag 1:
E= -534.297811745333 Delta-E= -0.003554084862 Rises=F Damp=F
DIIS: error= 2.47D-03 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -534.297811745333 IErMin= 8 ErrMin= 2.47D-03
ErrMax= 2.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 1.15D-03
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02
Coeff-Com: -0.490D-02 0.125D-01 0.121D-01-0.481D-01 0.548D+00-0.160D+01
Coeff-Com: 0.660D+00 0.142D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.478D-02 0.121D-01 0.118D-01-0.469D-01 0.535D+00-0.156D+01
Coeff: 0.644D+00 0.141D+01
Gap= 0.238 Goal= None Shift= 0.000
RMSDP=4.18D-04 MaxDP=1.17D-02 DE=-3.55D-03 OVMax= 1.79D-02
Cycle 9 Pass 1 IDiag 1:
E= -534.298631443570 Delta-E= -0.000819698236 Rises=F Damp=F
DIIS: error= 5.98D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -534.298631443570 IErMin= 9 ErrMin= 5.98D-04
ErrMax= 5.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 3.02D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03
Coeff-Com: -0.113D-01 0.204D-01 0.222D-01-0.253D-01-0.963D-01 0.652D+00
Coeff-Com: -0.489D+00-0.258D+00 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.112D-01 0.203D-01 0.220D-01-0.251D-01-0.958D-01 0.648D+00
Coeff: -0.486D+00-0.257D+00 0.118D+01
Gap= 0.239 Goal= None Shift= 0.000
RMSDP=1.58D-04 MaxDP=5.70D-03 DE=-8.20D-04 OVMax= 6.28D-03
Cycle 10 Pass 1 IDiag 1:
E= -534.298594792940 Delta-E= 0.000036650629 Rises=F Damp=F
DIIS: error= 3.13D-04 at cycle 10 NSaved= 10.
NSaved=10 IEnMin= 9 EnMin= -534.298631443570 IErMin=10 ErrMin= 3.13D-04
ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 1.33D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: -0.440D-02 0.848D-02 0.885D-03-0.152D-01-0.730D-01 0.715D-01
Coeff-Com: 0.865D-02-0.448D-01 0.384D+00 0.664D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.440D-02 0.848D-02 0.885D-03-0.152D-01-0.730D-01 0.715D-01
Coeff: 0.865D-02-0.448D-01 0.384D+00 0.664D+00
Gap= 0.237 Goal= None Shift= 0.000
RMSDP=1.19D-04 MaxDP=4.33D-03 DE= 3.67D-05 OVMax= 3.45D-03
Cycle 11 Pass 1 IDiag 1:
E= -534.298659580453 Delta-E= -0.000064787512 Rises=F Damp=F
DIIS: error= 2.01D-04 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -534.298659580453 IErMin=11 ErrMin= 2.01D-04
ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 4.16D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03
Coeff-Com: 0.101D-03 0.141D-03-0.493D-02-0.452D-02 0.199D-01 0.212D-01
Coeff-Com: -0.829D-02-0.883D-01-0.168D+00 0.103D+00 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.101D-03 0.141D-03-0.492D-02-0.451D-02 0.198D-01 0.212D-01
Coeff: -0.827D-02-0.882D-01-0.167D+00 0.103D+00 0.113D+01
Gap= 0.237 Goal= None Shift= 0.000
RMSDP=2.13D-05 MaxDP=7.97D-04 DE=-6.48D-05 OVMax= 1.34D-03
Cycle 12 Pass 1 IDiag 1:
E= -534.298662764716 Delta-E= -0.000003184264 Rises=F Damp=F
DIIS: error= 3.23D-05 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -534.298662764716 IErMin=12 ErrMin= 3.23D-05
ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 1.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.381D-03-0.651D-03-0.169D-02 0.920D-03 0.228D-01-0.390D-01
Coeff-Com: 0.128D-01 0.151D-01-0.981D-01-0.462D-01 0.282D+00 0.852D+00
Coeff: 0.381D-03-0.651D-03-0.169D-02 0.920D-03 0.228D-01-0.390D-01
Coeff: 0.128D-01 0.151D-01-0.981D-01-0.462D-01 0.282D+00 0.852D+00
Gap= 0.237 Goal= None Shift= 0.000
RMSDP=4.00D-06 MaxDP=1.79D-04 DE=-3.18D-06 OVMax= 1.87D-04
Cycle 13 Pass 1 IDiag 1:
E= -534.298662859858 Delta-E= -0.000000095142 Rises=F Damp=F
DIIS: error= 5.93D-06 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -534.298662859858 IErMin=13 ErrMin= 5.93D-06
ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 5.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.569D-04 0.890D-04-0.103D-03 0.440D-03 0.322D-02-0.627D-02
Coeff-Com: -0.423D-02 0.137D-01 0.112D-01-0.933D-02-0.551D-01 0.683D-01
Coeff-Com: 0.978D+00
Coeff: -0.569D-04 0.890D-04-0.103D-03 0.440D-03 0.322D-02-0.627D-02
Coeff: -0.423D-02 0.137D-01 0.112D-01-0.933D-02-0.551D-01 0.683D-01
Coeff: 0.978D+00
Gap= 0.237 Goal= None Shift= 0.000
RMSDP=1.46D-06 MaxDP=5.42D-05 DE=-9.51D-08 OVMax= 5.97D-05
Cycle 14 Pass 1 IDiag 1:
E= -534.298662862205 Delta-E= -0.000000002347 Rises=F Damp=F
DIIS: error= 5.17D-06 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -534.298662862205 IErMin=14 ErrMin= 5.17D-06
ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 2.67D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.177D-04 0.433D-04-0.909D-04-0.301D-03-0.101D-03 0.157D-02
Coeff-Com: -0.622D-03-0.838D-03 0.144D-02 0.126D-02-0.333D-02-0.530D-01
Coeff-Com: 0.687D-01 0.985D+00
Coeff: -0.177D-04 0.433D-04-0.909D-04-0.301D-03-0.101D-03 0.157D-02
Coeff: -0.622D-03-0.838D-03 0.144D-02 0.126D-02-0.333D-02-0.530D-01
Coeff: 0.687D-01 0.985D+00
Gap= 0.237 Goal= None Shift= 0.000
RMSDP=5.12D-07 MaxDP=1.33D-05 DE=-2.35D-09 OVMax= 2.14D-05
Cycle 15 Pass 1 IDiag 1:
E= -534.298662864724 Delta-E= -0.000000002518 Rises=F Damp=F
DIIS: error= 2.12D-06 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -534.298662864724 IErMin=15 ErrMin= 2.12D-06
ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.15D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.223D-05 0.550D-05 0.287D-05-0.121D-04-0.401D-04 0.617D-04
Coeff-Com: 0.535D-03-0.236D-03-0.122D-02-0.872D-03 0.335D-02-0.106D-01
Coeff-Com: -0.475D-01 0.148D-01 0.104D+01
Coeff: -0.223D-05 0.550D-05 0.287D-05-0.121D-04-0.401D-04 0.617D-04
Coeff: 0.535D-03-0.236D-03-0.122D-02-0.872D-03 0.335D-02-0.106D-01
Coeff: -0.475D-01 0.148D-01 0.104D+01
Gap= 0.237 Goal= None Shift= 0.000
RMSDP=2.97D-07 MaxDP=8.66D-06 DE=-2.52D-09 OVMax= 1.16D-05
Cycle 16 Pass 1 IDiag 1:
E= -534.298662865083 Delta-E= -0.000000000359 Rises=F Damp=F
DIIS: error= 3.57D-07 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -534.298662865083 IErMin=16 ErrMin= 3.57D-07
ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 2.68D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.167D-05 0.280D-05 0.450D-05 0.360D-05 0.428D-04-0.715D-04
Coeff-Com: -0.925D-04 0.109D-03 0.151D-03-0.495D-03 0.756D-03 0.803D-03
Coeff-Com: -0.298D-02-0.470D-01-0.334D-01 0.108D+01
Coeff: -0.167D-05 0.280D-05 0.450D-05 0.360D-05 0.428D-04-0.715D-04
Coeff: -0.925D-04 0.109D-03 0.151D-03-0.495D-03 0.756D-03 0.803D-03
Coeff: -0.298D-02-0.470D-01-0.334D-01 0.108D+01
Gap= 0.237 Goal= None Shift= 0.000
RMSDP=7.53D-08 MaxDP=2.68D-06 DE=-3.59D-10 OVMax= 2.51D-06
Cycle 17 Pass 1 IDiag 1:
E= -534.298662865122 Delta-E= -0.000000000040 Rises=F Damp=F
DIIS: error= 3.80D-08 at cycle 17 NSaved= 17.
NSaved=17 IEnMin=17 EnMin= -534.298662865122 IErMin=17 ErrMin= 3.80D-08
ErrMax= 3.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-14 BMatP= 4.33D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.222D-06 0.286D-06 0.115D-05-0.257D-05-0.293D-05 0.179D-04
Coeff-Com: -0.592D-04 0.777D-05 0.133D-03 0.210D-04-0.433D-03 0.115D-02
Coeff-Com: 0.485D-02-0.163D-02-0.931D-01 0.106D-01 0.108D+01
Coeff: -0.222D-06 0.286D-06 0.115D-05-0.257D-05-0.293D-05 0.179D-04
Coeff: -0.592D-04 0.777D-05 0.133D-03 0.210D-04-0.433D-03 0.115D-02
Coeff: 0.485D-02-0.163D-02-0.931D-01 0.106D-01 0.108D+01
Gap= 0.237 Goal= None Shift= 0.000
RMSDP=8.77D-09 MaxDP=2.74D-07 DE=-3.98D-11 OVMax= 4.25D-07
SCF Done: E(ROHF) = -534.298662865 A.U. after 17 cycles
NFock= 17 Conv=0.88D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 5.342379577435D+02 PE=-1.361961439744D+03 EE= 2.482365438013D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 04:25:54 2019, MaxMem= 13421772800 cpu: 91.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+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 4.05D-04
Largest core mixing into a valence orbital is 1.38D-04
Largest valence mixing into a core orbital is 4.08D-04
Largest core mixing into a valence orbital is 1.34D-04
Range of M.O.s used for correlation: 7 96
NBasis= 96 NAE= 13 NBE= 12 NFC= 6 NFV= 0
NROrb= 90 NOA= 7 NOB= 6 NVA= 83 NVB= 84
**** Warning!!: The largest alpha MO coefficient is 0.10078723D+02
**** Warning!!: The largest beta MO coefficient is 0.10058627D+02
Singles contribution to E2= -0.4420879093D-02
Leave Link 801 at Fri Apr 5 04:25:55 2019, MaxMem= 13421772800 cpu: 16.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 7 LenV= 13421333495
LASXX= 609939 LTotXX= 609939 LenRXX= 609939
LTotAB= 638221 MaxLAS= 4129650 LenRXY= 4129650
NonZer= 4316130 LenScr= 6881280 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 11620869
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 7.
(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= 6 LenV= 13421333495
LASXX= 527923 LTotXX= 527923 LenRXX= 3539700
LTotAB= 469200 MaxLAS= 3539700 LenRXY= 469200
NonZer= 3699540 LenScr= 5963776 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 9972676
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 6.
(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 = 0.1613560689D-01 E2= -0.5564022115D-01
alpha-beta T2 = 0.8676656152D-01 E2= -0.2969987350D+00
beta-beta T2 = 0.1532608310D-01 E2= -0.4348071867D-01
ANorm= 0.1058584374D+01
E2 = -0.4005405539D+00 EUMP2 = -0.53469920341907D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.53429866287D+03 E(PMP2)= -0.53469920342D+03
Leave Link 804 at Fri Apr 5 04:26:00 2019, MaxMem= 13421772800 cpu: 115.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 6 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=13630267.
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= 4656 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= 120
NAB= 42 NAA= 21 NBB= 15.
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
MP4(R+Q)= 0.31954200D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 9.9860306D-02 conv= 1.00D-05.
RLE energy= -0.3902663350
E3= -0.21488285D-01 EROMP3= -0.53472069170D+03
E4(SDQ)= -0.52152930D-02 ROMP4(SDQ)= -0.53472590700D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.38999143 E(Corr)= -534.68865430
NORM(A)= 0.10547245D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 4.1931575D-01 conv= 1.00D-05.
RLE energy= -0.3961107742
DE(Corr)= -0.41127897 E(CORR)= -534.70994184 Delta=-2.13D-02
NORM(A)= 0.10567815D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.2038525D-01 conv= 1.00D-05.
RLE energy= -0.4081049126
DE(Corr)= -0.41476136 E(CORR)= -534.71342423 Delta=-3.48D-03
NORM(A)= 0.10626857D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.2252072D-01 conv= 1.00D-05.
RLE energy= -0.4608815248
DE(Corr)= -0.41847725 E(CORR)= -534.71714012 Delta=-3.72D-03
NORM(A)= 0.11310241D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.8389825D-01 conv= 1.00D-05.
RLE energy= -0.4542168107
DE(Corr)= -0.44284150 E(CORR)= -534.74150436 Delta=-2.44D-02
NORM(A)= 0.11353139D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.6682175D-01 conv= 1.00D-05.
RLE energy= -0.4299787287
DE(Corr)= -0.44114993 E(CORR)= -534.73981279 Delta= 1.69D-03
NORM(A)= 0.10950726D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.4432316D-02 conv= 1.00D-05.
RLE energy= -0.4308061867
DE(Corr)= -0.43031217 E(CORR)= -534.72897504 Delta= 1.08D-02
NORM(A)= 0.10977099D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 6.8777501D-03 conv= 1.00D-05.
RLE energy= -0.4306030789
DE(Corr)= -0.43065166 E(CORR)= -534.72931453 Delta=-3.39D-04
NORM(A)= 0.10974976D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.5333429D-03 conv= 1.00D-05.
RLE energy= -0.4305739089
DE(Corr)= -0.43059405 E(CORR)= -534.72925691 Delta= 5.76D-05
NORM(A)= 0.10974214D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.0865941D-03 conv= 1.00D-05.
RLE energy= -0.4305736902
DE(Corr)= -0.43057565 E(CORR)= -534.72923851 Delta= 1.84D-05
NORM(A)= 0.10974117D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.8845609D-04 conv= 1.00D-05.
RLE energy= -0.4305696416
DE(Corr)= -0.43057018 E(CORR)= -534.72923305 Delta= 5.46D-06
NORM(A)= 0.10974099D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.5250216D-04 conv= 1.00D-05.
RLE energy= -0.4305730822
DE(Corr)= -0.43057186 E(CORR)= -534.72923473 Delta=-1.68D-06
NORM(A)= 0.10974141D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 5.4136339D-05 conv= 1.00D-05.
RLE energy= -0.4305720633
DE(Corr)= -0.43057207 E(CORR)= -534.72923493 Delta=-2.05D-07
NORM(A)= 0.10974164D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.3167503D-05 conv= 1.00D-05.
RLE energy= -0.4305728216
DE(Corr)= -0.43057257 E(CORR)= -534.72923543 Delta=-4.97D-07
NORM(A)= 0.10974187D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.1913243D-05 conv= 1.00D-05.
RLE energy= -0.4305728505
DE(Corr)= -0.43057269 E(CORR)= -534.72923555 Delta=-1.20D-07
NORM(A)= 0.10974203D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 7.9182388D-06 conv= 1.00D-05.
RLE energy= -0.4305729660
DE(Corr)= -0.43057290 E(CORR)= -534.72923577 Delta=-2.16D-07
NORM(A)= 0.10974210D+01
Iteration Nr. 17
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 4.2481185D-06 conv= 1.00D-05.
RLE energy= -0.4305730647
DE(Corr)= -0.43057299 E(CORR)= -534.72923586 Delta=-9.21D-08
NORM(A)= 0.10974216D+01
CI/CC converged in 17 iterations to DelEn=-9.21D-08 Conv= 1.00D-07 ErrA1= 4.25D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
BB 11 13 0.212586D+00
Largest amplitude= 2.13D-01
Time for triples= 65427.89 seconds.
T4(CCSD)= -0.21279491D-01
T5(CCSD)= 0.22501584D-02
CCSD(T)= -0.53474826519D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 05:16:02 2019, MaxMem= 13421772800 cpu: 68966.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG)
(?A) (?A) (?A)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?B) (?B)
(?B) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (?C)
(PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (?D)
(?D) (?E) (?D) (?D) (?E) (?E) (PI) (PI) (SG) (?F)
(PHI) (PHI) (?F) (?F) (PI) (PI) (?G) (?G) (?G)
(?G) (PI) (PI) (?G) (?G) (PI) (PI) (PI) (PI) (PHI)
(PHI) (?H) (?H) (?H) (SG) (PI) (PI) (SG) (PI)
(PI) (SG) (SG) (?D) (?D) (?I) (?I) (?D) (?I) (?D)
(DLTA) (DLTA) (PI) (PI) (SG) (SG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -104.91725 -20.70308 -10.63735 -8.10436 -8.10357
Alpha occ. eigenvalues -- -8.10078 -1.46939 -1.06484 -0.73199 -0.66599
Alpha occ. eigenvalues -- -0.65968 -0.48246 -0.45833
Alpha virt. eigenvalues -- 0.06186 0.10792 0.10828 0.11074 0.15666
Alpha virt. eigenvalues -- 0.18414 0.18696 0.19396 0.32686 0.32765
Alpha virt. eigenvalues -- 0.32992 0.40975 0.41896 0.50662 0.59290
Alpha virt. eigenvalues -- 0.59967 0.63485 0.69138 0.69148 0.73739
Alpha virt. eigenvalues -- 0.76122 0.77452 0.88383 0.88388 0.90832
Alpha virt. eigenvalues -- 0.93132 1.00054 1.08420 1.10408 1.12795
Alpha virt. eigenvalues -- 1.14289 1.15911 1.15913 1.27417 1.27445
Alpha virt. eigenvalues -- 1.49261 1.50266 1.71201 1.97668 2.04944
Alpha virt. eigenvalues -- 2.04946 2.08628 2.08691 2.20295 2.23566
Alpha virt. eigenvalues -- 2.31097 2.31319 2.34183 2.42120 2.46563
Alpha virt. eigenvalues -- 2.47876 2.50814 2.50844 2.59190 2.60480
Alpha virt. eigenvalues -- 2.91968 2.93092 3.02037 3.02038 3.05963
Alpha virt. eigenvalues -- 3.05988 3.11284 3.29057 3.38253 3.40348
Alpha virt. eigenvalues -- 3.51160 4.22346 4.28862 5.01440 6.32889
Alpha virt. eigenvalues -- 6.40633 6.40642 6.51486 6.51878 6.68473
Alpha virt. eigenvalues -- 6.72334 6.73231 6.92777 6.92828 7.12623
Alpha virt. eigenvalues -- 7.18565 7.57449 11.32113
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.91725 -20.70308 -10.63735 -8.10436 -8.10357
1 1 Cl 1S 0.99954 0.00002 -0.28120 -0.00182 0.00000
2 2S 0.00195 0.00023 0.97889 0.00700 0.00000
3 3S 0.00018 0.00050 -0.00730 -0.00129 0.00000
4 4S -0.00042 -0.00048 0.07938 -0.00174 0.00000
5 5S 0.00010 -0.00156 0.00060 0.01144 0.00000
6 6S 0.00007 -0.00051 -0.00119 0.00318 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.97372
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ -0.00008 0.00002 -0.00540 0.97158 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00558
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ -0.00015 -0.00046 0.00167 -0.01096 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.05679
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00008 0.00022 -0.00194 0.06226 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00106
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ -0.00006 0.00127 0.00120 -0.00423 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00053
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ -0.00001 -0.00003 0.00005 -0.00088 0.00000
22 12D 0 0.00001 0.00006 0.00106 -0.00149 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00103
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 -0.00010 0.00001 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00006 0.00059 -0.00155 0.00359 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00133
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 -0.00001 0.00008 0.00004 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00001 -0.00053 -0.00004 0.00156 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00041
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00001 -0.00003 -0.00001 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 -0.00001 -0.00035 -0.00008 0.00051 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00039
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00001 -0.00004 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.00004
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 -0.00001 -0.00017 0.00035 -0.00171 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00089
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00001 0.00003 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00003
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 2 O 1S 0.00001 0.97702 -0.00007 0.00032 0.00000
52 2S 0.00003 -0.00920 0.00018 0.00068 0.00000
53 3S 0.00000 0.04311 -0.00005 0.00000 0.00000
54 4S -0.00016 0.00452 0.00199 -0.00989 0.00000
55 5S -0.00010 0.00042 0.00117 -0.00579 0.00000
56 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
57 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
58 6PZ 0.00000 0.00181 0.00012 -0.00016 0.00000
59 7PX 0.00000 0.00000 0.00000 0.00000 0.00009
60 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
61 7PZ -0.00002 -0.00156 0.00070 -0.00140 0.00000
62 8PX 0.00000 0.00000 0.00000 0.00000 0.00135
63 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
64 8PZ -0.00014 0.00165 0.00152 -0.00729 0.00000
65 9PX 0.00000 0.00000 0.00000 0.00000 0.00014
66 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
67 9PZ -0.00002 0.00015 0.00026 -0.00119 0.00000
68 10D 0 0.00000 0.00000 0.00011 -0.00013 0.00000
69 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001
70 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 10D+2 0.00000 0.00015 0.00000 0.00000 0.00000
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
73 11D 0 -0.00003 -0.00043 0.00020 -0.00063 0.00000
74 11D+1 0.00000 0.00000 0.00000 0.00000 0.00024
75 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
76 11D+2 0.00000 0.00016 -0.00001 0.00000 0.00000
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D 0 -0.00005 0.00058 0.00047 -0.00208 0.00000
79 12D+1 0.00000 0.00000 0.00000 0.00000 0.00109
80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
81 12D+2 0.00000 -0.00002 0.00000 0.00001 0.00000
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F 0 0.00000 -0.00006 0.00000 0.00009 0.00000
84 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00007
85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
86 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F 0 -0.00001 0.00010 -0.00011 0.00009 0.00000
91 14F+1 0.00000 0.00000 0.00000 0.00000 0.00038
92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
93 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -8.10078 -1.46939 -1.06484 -0.73199 -0.66599
1 1 Cl 1S 0.00000 0.04028 0.07229 0.00000 0.01648
2 2S 0.00000 -0.14579 -0.26698 0.00000 -0.06428
3 3S 0.00000 0.28632 0.53352 0.00000 0.12560
4 4S 0.00000 0.02918 0.06639 0.00000 0.02211
5 5S 0.00000 0.10230 0.35245 0.00000 0.17533
6 6S 0.00000 -0.01838 0.00808 0.00000 0.03806
7 7PX 0.00000 0.00000 0.00000 -0.13940 0.00000
8 7PY 0.97347 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.05885 -0.03274 0.00000 -0.17571
10 8PX 0.00000 0.00000 0.00000 0.28881 0.00000
11 8PY -0.00584 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 -0.08874 0.05894 0.00000 0.35305
13 9PX 0.00000 0.00000 0.00000 0.13674 0.00000
14 9PY 0.05737 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 -0.04857 0.03159 0.00000 0.16673
16 10PX 0.00000 0.00000 0.00000 0.11013 0.00000
17 10PY 0.00118 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.01520 0.00805 0.00000 0.11058
19 11PX 0.00000 0.00000 0.00000 -0.00063 0.00000
20 11PY -0.00057 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00274 0.00071 0.00000 -0.00501
22 12D 0 0.00000 0.02678 -0.00944 0.00000 -0.04338
23 12D+1 0.00000 0.00000 0.00000 -0.02415 0.00000
24 12D-1 -0.00096 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 -0.00046 -0.00003 0.00000 0.00062
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.02172 -0.00709 0.00000 -0.04669
28 13D+1 0.00000 0.00000 0.00000 -0.02253 0.00000
29 13D-1 0.00130 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 -0.00123 -0.00038 0.00000 0.00097
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 -0.01101 0.00029 0.00000 0.00071
33 14D+1 0.00000 0.00000 0.00000 0.01561 0.00000
34 14D-1 0.00043 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 -0.00042 0.00046 0.00000 0.00041
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 -0.01077 0.00234 0.00000 0.01387
38 15F+1 0.00000 0.00000 0.00000 0.01427 0.00000
39 15F-1 0.00035 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00035 0.00031 0.00000 -0.00047
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 -0.00034 0.00000
43 15F-3 -0.00004 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 -0.00131 -0.00258 0.00000 0.00384
45 16F+1 0.00000 0.00000 0.00000 -0.00247 0.00000
46 16F-1 -0.00088 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00063 0.00070 0.00000 -0.00014
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 -0.00089 0.00000
50 16F-3 0.00003 0.00000 0.00000 0.00000 0.00000
51 2 O 1S 0.00000 -0.17877 0.11780 0.00000 -0.04749
52 2S 0.00000 0.44253 -0.30291 0.00000 0.12965
53 3S 0.00000 0.12099 -0.08817 0.00000 0.04334
54 4S 0.00000 0.28674 -0.25516 0.00000 0.13575
55 5S 0.00000 0.02038 -0.01413 0.00000 0.00797
56 6PX 0.00000 0.00000 0.00000 0.30289 0.00000
57 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
58 6PZ 0.00000 0.05186 0.07081 0.00000 -0.25625
59 7PX 0.00000 0.00000 0.00000 0.38738 0.00000
60 7PY 0.00002 0.00000 0.00000 0.00000 0.00000
61 7PZ 0.00000 0.08049 0.08498 0.00000 -0.33352
62 8PX 0.00000 0.00000 0.00000 0.27506 0.00000
63 8PY 0.00133 0.00000 0.00000 0.00000 0.00000
64 8PZ 0.00000 0.04452 0.03113 0.00000 -0.22439
65 9PX 0.00000 0.00000 0.00000 0.01634 0.00000
66 9PY 0.00015 0.00000 0.00000 0.00000 0.00000
67 9PZ 0.00000 0.00070 -0.00111 0.00000 -0.00944
68 10D 0 0.00000 0.00429 0.00354 0.00000 -0.00896
69 10D+1 0.00000 0.00000 0.00000 0.00551 0.00000
70 10D-1 0.00001 0.00000 0.00000 0.00000 0.00000
71 10D+2 0.00000 0.00051 -0.00028 0.00000 0.00005
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
73 11D 0 0.00000 0.01973 0.00740 0.00000 -0.02741
74 11D+1 0.00000 0.00000 0.00000 0.02321 0.00000
75 11D-1 0.00024 0.00000 0.00000 0.00000 0.00000
76 11D+2 0.00000 0.00080 -0.00079 0.00000 0.00024
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D 0 0.00000 0.00615 0.00284 0.00000 -0.01415
79 12D+1 0.00000 0.00000 0.00000 0.01953 0.00000
80 12D-1 0.00111 0.00000 0.00000 0.00000 0.00000
81 12D+2 0.00000 0.00158 -0.00223 0.00000 0.00046
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F 0 0.00000 0.00336 0.00093 0.00000 -0.00506
84 13F+1 0.00000 0.00000 0.00000 0.00399 0.00000
85 13F-1 -0.00008 0.00000 0.00000 0.00000 0.00000
86 13F+2 0.00000 -0.00024 -0.00039 0.00000 0.00137
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 13F+3 0.00000 0.00000 0.00000 -0.00183 0.00000
89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F 0 0.00000 0.00566 0.00078 0.00000 -0.00455
91 14F+1 0.00000 0.00000 0.00000 0.00809 0.00000
92 14F-1 0.00041 0.00000 0.00000 0.00000 0.00000
93 14F+2 0.00000 -0.00039 -0.00074 0.00000 0.00124
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
95 14F+3 0.00000 0.00000 0.00000 -0.00188 0.00000
96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
O O O V V
Eigenvalues -- -0.65968 -0.48246 -0.45833 0.06186 0.10792
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01016 -0.01754
2 2S 0.00000 0.00000 0.00000 0.05252 0.07590
3 3S 0.00000 0.00000 0.00000 -0.05256 -0.13418
4 4S 0.00000 0.00000 0.00000 0.00153 -0.04972
5 5S 0.00000 0.00000 0.00000 -0.63656 -0.26466
6 6S 0.00000 0.00000 0.00000 -2.62578 4.05216
7 7PX 0.00000 -0.22602 0.00000 0.00000 0.00000
8 7PY -0.24916 0.00000 0.08631 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 -0.06412 0.02247
10 8PX 0.00000 0.49898 0.00000 0.00000 0.00000
11 8PY 0.53605 0.00000 -0.20154 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.24355 0.03905
13 9PX 0.00000 0.23032 0.00000 0.00000 0.00000
14 9PY 0.24785 0.00000 -0.09031 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.04976 -0.03360
16 10PX 0.00000 0.32913 0.00000 0.00000 0.00000
17 10PY 0.29317 0.00000 -0.17671 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.88721 -1.30353
19 11PX 0.00000 0.02398 0.00000 0.00000 0.00000
20 11PY 0.01066 0.00000 -0.01041 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 1.58881 -0.11309
22 12D 0 0.00000 0.00000 0.00000 0.04548 -0.00947
23 12D+1 0.00000 0.02086 0.00000 0.00000 0.00000
24 12D-1 -0.01217 0.00000 -0.02576 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00117 -0.00076
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 -0.00072 0.08040
28 13D+1 0.00000 0.02219 0.00000 0.00000 0.00000
29 13D-1 -0.01377 0.00000 -0.02398 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00095 0.00174
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 -0.20727 0.35259
33 14D+1 0.00000 0.00755 0.00000 0.00000 0.00000
34 14D-1 0.00720 0.00000 0.01136 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00367 -0.00818
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 -0.00740 0.01457
38 15F+1 0.00000 -0.00293 0.00000 0.00000 0.00000
39 15F-1 0.00930 0.00000 0.01070 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 -0.00023 0.00014
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 -0.00056 0.00000 0.00000 0.00000
43 15F-3 -0.00062 0.00000 0.00042 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.03909 -0.09008
45 16F+1 0.00000 0.00212 0.00000 0.00000 0.00000
46 16F-1 0.00031 0.00000 -0.00372 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 -0.00084 -0.00016
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 -0.00108 0.00000 0.00000 0.00000
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V V V V V
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V V V V V
Eigenvalues -- 0.19396 0.32686 0.32765 0.32992 0.40975
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V V V V V
Eigenvalues -- 0.41896 0.50662 0.59290 0.59967 0.63485
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V V V V V
Eigenvalues -- 0.69138 0.69148 0.73739 0.76122 0.77452
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V V V V V
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V V V V V
Eigenvalues -- 1.71201 1.97668 2.04944 2.04946 2.08628
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V V V V V
Eigenvalues -- 2.08691 2.20295 2.23566 2.31097 2.31319
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8 7PY 0.00000 0.11196 0.00000 0.00000 0.00000
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15 9PZ 0.04327 0.00000 0.00000 -0.10399 0.00000
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17 10PY 0.00000 0.11370 0.00000 0.00000 0.00000
18 10PZ 0.43806 0.00000 0.00000 -0.45513 0.00000
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21 11PZ 0.02541 0.00000 0.00000 -0.01946 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.35964
27 13D 0 -0.04403 0.00000 0.00000 0.07684 0.00000
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29 13D-1 0.00000 -0.25984 0.00000 0.00000 0.00000
30 13D+2 0.06725 0.00000 0.00000 0.10220 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.10488
32 14D 0 -0.12742 0.00000 0.00000 0.19111 0.00000
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55 5S 0.40051 0.00000 0.00000 -0.10711 0.00000
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57 6PY 0.00000 0.00103 0.00000 0.00000 0.00000
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64 8PZ 0.33291 0.00000 0.00000 0.02991 0.00000
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73 11D 0 -0.02172 0.00000 0.00000 -0.15503 0.00000
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75 11D-1 0.00000 1.18643 0.00000 0.00000 0.00000
76 11D+2 1.18486 0.00000 0.00000 -0.39034 0.00000
77 11D-2 0.00000 0.00000 0.00000 0.00000 -0.40319
78 12D 0 0.08286 0.00000 0.00000 0.25089 0.00000
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80 12D-1 0.00000 -0.90687 0.00000 0.00000 0.00000
81 12D+2 -0.58798 0.00000 0.00000 0.62428 0.00000
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.63595
83 13F 0 0.00484 0.00000 0.00000 -0.01429 0.00000
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85 13F-1 0.00000 0.04856 0.00000 0.00000 0.00000
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95 14F+3 0.00000 0.00000 0.00273 0.00000 0.00000
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61 62 63 64 65
V V V V V
Eigenvalues -- 2.34183 2.42120 2.46563 2.47876 2.50814
1 1 Cl 1S 0.03723 0.02790 0.00000 0.00000 0.00000
2 2S 0.21247 0.10000 0.00000 0.00000 0.00000
3 3S 1.09757 0.65287 0.00000 0.00000 0.00000
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5 5S -3.51022 3.70726 0.00000 0.00000 0.00000
6 6S -2.21712 1.00801 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 -0.44197 0.00000
8 7PY 0.00000 0.00000 -0.43929 0.00000 0.00000
9 7PZ -0.30878 -0.00162 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 -0.88115 0.00000
11 8PY 0.00000 0.00000 -0.84889 0.00000 0.00000
12 8PZ -0.51460 -1.81753 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 1.27012 0.00000
14 9PY 0.00000 0.00000 1.25729 0.00000 0.00000
15 9PZ 0.71119 0.01479 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 1.74725 0.00000 0.00000
18 10PZ 4.11741 -1.65317 0.00000 0.00000 0.00000
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21 11PZ 0.12993 0.08499 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 -1.24345
27 13D 0 -1.57647 1.93984 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 -1.45585 0.00000
29 13D-1 0.00000 0.00000 -1.44029 0.00000 0.00000
30 13D+2 0.00944 0.07661 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 1.43474
32 14D 0 -1.08979 -0.34962 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 -0.25698 0.00000
34 14D-1 0.00000 0.00000 -0.28644 0.00000 0.00000
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55 5S 2.33367 -2.21290 0.00000 0.00000 0.00000
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78 12D 0 -0.65802 -1.63133 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 2.50844 2.59190 2.60480 2.91968 2.93092
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12 8PZ 0.07233 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 3.02037 3.02038 3.05963 3.05988 3.11284
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12 8PZ 0.00000 0.00000 -0.10216 0.00000 2.32735
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17 10PY 0.01140 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 -0.08905 0.00000
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53 3S 0.00000 0.00000 0.01782 0.00000 -0.43373
54 4S 0.00000 0.00000 -0.27761 0.00000 5.57885
55 5S 0.00000 0.00000 -0.19981 0.00000 4.24091
56 6PX 0.00000 0.00133 0.00000 0.00000 0.00000
57 6PY 0.00114 0.00000 0.00000 0.00000 0.00000
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60 7PY 0.00053 0.00000 0.00000 0.00000 0.00000
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62 8PX 0.00000 -0.03639 0.00000 0.00000 0.00000
63 8PY -0.03303 0.00000 0.00000 0.00000 0.00000
64 8PZ 0.00000 0.00000 -0.19017 0.00000 4.31047
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72 10D-2 0.00000 0.00000 0.00000 0.01282 0.00000
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76 11D+2 0.00000 0.00000 0.11887 0.00000 0.00617
77 11D-2 0.00000 0.00000 0.00000 0.11915 0.00000
78 12D 0 0.00000 0.00000 -0.05047 0.00000 1.29785
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80 12D-1 -0.02432 0.00000 0.00000 0.00000 0.00000
81 12D+2 0.00000 0.00000 -0.26483 0.00000 -0.01562
82 12D-2 0.00000 0.00000 0.00000 -0.26534 0.00000
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85 13F-1 0.00068 0.00000 0.00000 0.00000 0.00000
86 13F+2 0.00000 0.00000 -0.02940 0.00000 -0.00004
87 13F-2 0.00000 0.00000 0.00000 -0.02937 0.00000
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V V V V V
Eigenvalues -- 3.29057 3.38253 3.40348 3.51160 4.22346
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2 2S 0.35295 0.00000 0.00000 -0.19541 0.00000
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6 6S -1.43470 0.00000 0.00000 2.90689 0.00000
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8 7PY 0.00000 0.18676 0.00000 0.00000 -0.02964
9 7PZ 0.01748 0.00000 0.00000 -0.61007 0.00000
10 8PX 0.00000 0.00000 1.33630 0.00000 0.00000
11 8PY 0.00000 1.32339 0.00000 0.00000 -0.16329
12 8PZ 2.56041 0.00000 0.00000 -4.10362 0.00000
13 9PX 0.00000 0.00000 -0.68098 0.00000 0.00000
14 9PY 0.00000 -0.67655 0.00000 0.00000 0.11348
15 9PZ -0.07562 0.00000 0.00000 2.17717 0.00000
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17 10PY 0.00000 0.09802 0.00000 0.00000 0.57180
18 10PZ 1.28503 0.00000 0.00000 -4.24320 0.00000
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20 11PY 0.00000 -0.06228 0.00000 0.00000 -0.08383
21 11PZ 0.34178 0.00000 0.00000 -0.49085 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 -1.15983 0.00000 0.00000
29 13D-1 0.00000 -1.14499 0.00000 0.00000 0.12003
30 13D+2 0.00471 0.00000 0.00000 -0.00042 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.12056 0.00000 0.00000 1.06205 0.00000
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35 14D+2 -0.00224 0.00000 0.00000 -0.00033 0.00000
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54 4S 3.29980 0.00000 0.00000 -6.69439 0.00000
55 5S 3.11437 0.00000 0.00000 -4.67494 0.00000
56 6PX 0.00000 0.00000 -0.23077 0.00000 0.00000
57 6PY 0.00000 -0.23713 0.00000 0.00000 -1.22683
58 6PZ 0.21259 0.00000 0.00000 -0.46267 0.00000
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60 7PY 0.00000 0.36505 0.00000 0.00000 1.60848
61 7PZ -0.57633 0.00000 0.00000 -0.09302 0.00000
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63 8PY 0.00000 -0.94785 0.00000 0.00000 -1.27945
64 8PZ 4.11039 0.00000 0.00000 -5.18822 0.00000
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66 9PY 0.00000 0.14473 0.00000 0.00000 0.11447
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72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 11D+2 -0.00463 0.00000 0.00000 -0.00176 0.00000
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D 0 1.50587 0.00000 0.00000 -1.07024 0.00000
79 12D+1 0.00000 0.00000 -0.60198 0.00000 0.00000
80 12D-1 0.00000 -0.59077 0.00000 0.00000 -0.36482
81 12D+2 0.00287 0.00000 0.00000 0.00158 0.00000
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F 0 -0.10065 0.00000 0.00000 -0.07795 0.00000
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87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 82 83 84 85
V V V V V
Eigenvalues -- 4.28862 5.01440 6.32889 6.40633 6.40642
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12 8PZ 0.00000 -2.20215 -2.66349 0.00000 0.00000
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28 13D+1 0.11154 0.00000 0.00000 0.00000 -0.02602
29 13D-1 0.00000 0.00000 0.00000 -0.02947 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8PZ 0.00000 -1.86819 -1.57357 0.00000 0.00000
65 9PX 0.11404 0.00000 0.00000 0.00000 -0.00499
66 9PY 0.00000 0.00000 0.00000 -0.00577 0.00000
67 9PZ 0.00000 -0.47119 -0.05787 0.00000 0.00000
68 10D 0 0.00000 -0.02944 -0.44681 0.00000 0.00000
69 10D+1 0.02269 0.00000 0.00000 0.00000 -0.00103
70 10D-1 0.00000 0.00000 0.00000 -0.00139 0.00000
71 10D+2 0.00000 -0.00105 -0.01911 0.00000 0.00000
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
73 11D 0 0.00000 -0.74814 -0.36113 0.00000 0.00000
74 11D+1 0.15937 0.00000 0.00000 0.00000 -0.00166
75 11D-1 0.00000 0.00000 0.00000 -0.00170 0.00000
76 11D+2 0.00000 0.00143 0.01384 0.00000 0.00000
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D 0 0.00000 -0.02037 -1.31773 0.00000 0.00000
79 12D+1 -0.37201 0.00000 0.00000 0.00000 -0.03716
80 12D-1 0.00000 0.00000 0.00000 -0.04178 0.00000
81 12D+2 0.00000 -0.00293 -0.00982 0.00000 0.00000
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F 0 0.00000 0.09918 0.11734 0.00000 0.00000
84 13F+1 -0.03155 0.00000 0.00000 0.00000 0.04781
85 13F-1 0.00000 0.00000 0.00000 0.05433 0.00000
86 13F+2 0.00000 0.01081 0.03026 0.00000 0.00000
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 13F+3 -0.00648 0.00000 0.00000 0.00000 1.19517
89 13F-3 0.00000 0.00000 0.00000 1.19492 0.00000
90 14F 0 0.00000 0.05810 -0.72278 0.00000 0.00000
91 14F+1 0.04651 0.00000 0.00000 0.00000 -0.03966
92 14F-1 0.00000 0.00000 0.00000 -0.04490 0.00000
93 14F+2 0.00000 -0.00828 -0.01776 0.00000 0.00000
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
95 14F+3 0.00547 0.00000 0.00000 0.00000 -0.56393
96 14F-3 0.00000 0.00000 0.00000 -0.56383 0.00000
86 87 88 89 90
V V V V V
Eigenvalues -- 6.51486 6.51878 6.68473 6.72334 6.73231
1 1 Cl 1S 0.00110 0.00000 0.00000 0.02234 0.00000
2 2S -0.01233 0.00000 0.00000 0.35720 0.00000
3 3S 0.02225 0.00000 0.00000 0.97557 0.00000
4 4S 0.06316 0.00000 0.00000 -0.07533 0.00000
5 5S -0.15317 0.00000 0.00000 -1.29059 0.00000
6 6S -0.02647 0.00000 0.00000 -0.34379 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.03901
8 7PY 0.00000 0.00000 0.03938 0.00000 0.00000
9 7PZ 0.01033 0.00000 0.00000 0.04550 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.54320
11 8PY 0.00000 0.00000 0.54491 0.00000 0.00000
12 8PZ 0.09004 0.00000 0.00000 0.19669 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.14973
14 9PY 0.00000 0.00000 -0.15068 0.00000 0.00000
15 9PZ -0.06198 0.00000 0.00000 -0.35973 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.70452
17 10PY 0.00000 0.00000 0.70825 0.00000 0.00000
18 10PZ 0.10582 0.00000 0.00000 1.06522 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00681
20 11PY 0.00000 0.00000 0.00647 0.00000 0.00000
21 11PZ -0.00554 0.00000 0.00000 -0.00356 0.00000
22 12D 0 0.00488 0.00000 0.00000 0.05746 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.03529
24 12D-1 0.00000 0.00000 0.03543 0.00000 0.00000
25 12D+2 -0.02252 0.00000 0.00000 0.00250 0.00000
26 12D-2 0.00000 -0.02265 0.00000 0.00000 0.00000
27 13D 0 -0.07628 0.00000 0.00000 -0.40759 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.63050
29 13D-1 0.00000 0.00000 -0.63303 0.00000 0.00000
30 13D+2 0.13135 0.00000 0.00000 -0.01467 0.00000
31 13D-2 0.00000 0.13218 0.00000 0.00000 0.00000
32 14D 0 -0.02712 0.00000 0.00000 -0.38598 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.40506
34 14D-1 0.00000 0.00000 -0.40773 0.00000 0.00000
35 14D+2 0.05900 0.00000 0.00000 -0.00660 0.00000
36 14D-2 0.00000 0.05946 0.00000 0.00000 0.00000
37 15F 0 0.04604 0.00000 0.00000 0.26012 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.11235
39 15F-1 0.00000 0.00000 -0.11333 0.00000 0.00000
40 15F+2 0.04712 0.00000 0.00000 -0.00515 0.00000
41 15F-2 0.00000 0.04746 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00120
43 15F-3 0.00000 0.00000 0.00136 0.00000 0.00000
44 16F 0 0.00349 0.00000 0.00000 0.07547 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.44584
46 16F-1 0.00000 0.00000 0.44831 0.00000 0.00000
47 16F+2 -0.22815 0.00000 0.00000 0.02536 0.00000
48 16F-2 0.00000 -0.22967 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00277
50 16F-3 0.00000 0.00000 -0.00315 0.00000 0.00000
51 2 O 1S -0.01336 0.00000 0.00000 -0.11576 0.00000
52 2S -0.03614 0.00000 0.00000 -0.26819 0.00000
53 3S 0.01585 0.00000 0.00000 0.19026 0.00000
54 4S 0.19797 0.00000 0.00000 1.39985 0.00000
55 5S 0.02070 0.00000 0.00000 0.25979 0.00000
56 6PX 0.00000 0.00000 0.00000 0.00000 -0.05381
57 6PY 0.00000 0.00000 -0.05491 0.00000 0.00000
58 6PZ -0.03800 0.00000 0.00000 -0.18633 0.00000
59 7PX 0.00000 0.00000 0.00000 0.00000 0.16536
60 7PY 0.00000 0.00000 0.17128 0.00000 0.00000
61 7PZ 0.09568 0.00000 0.00000 0.53260 0.00000
62 8PX 0.00000 0.00000 0.00000 0.00000 -1.06308
63 8PY 0.00000 0.00000 -1.07077 0.00000 0.00000
64 8PZ 0.04562 0.00000 0.00000 0.11914 0.00000
65 9PX 0.00000 0.00000 0.00000 0.00000 -0.16550
66 9PY 0.00000 0.00000 -0.16539 0.00000 0.00000
67 9PZ 0.00643 0.00000 0.00000 0.03912 0.00000
68 10D 0 0.03277 0.00000 0.00000 0.17686 0.00000
69 10D+1 0.00000 0.00000 0.00000 0.00000 -0.10572
70 10D-1 0.00000 0.00000 -0.10448 0.00000 0.00000
71 10D+2 0.10972 0.00000 0.00000 -0.01271 0.00000
72 10D-2 0.00000 0.10961 0.00000 0.00000 0.00000
73 11D 0 0.02088 0.00000 0.00000 0.09233 0.00000
74 11D+1 0.00000 0.00000 0.00000 0.00000 0.01185
75 11D-1 0.00000 0.00000 0.01110 0.00000 0.00000
76 11D+2 -0.06769 0.00000 0.00000 0.00750 0.00000
77 11D-2 0.00000 -0.06750 0.00000 0.00000 0.00000
78 12D 0 -0.01607 0.00000 0.00000 -0.35968 0.00000
79 12D+1 0.00000 0.00000 0.00000 0.00000 -0.88585
80 12D-1 0.00000 0.00000 -0.88971 0.00000 0.00000
81 12D+2 -0.12288 0.00000 0.00000 0.01389 0.00000
82 12D-2 0.00000 -0.12399 0.00000 0.00000 0.00000
83 13F 0 0.13715 0.00000 0.00000 1.24868 0.00000
84 13F+1 0.00000 0.00000 0.00000 0.00000 1.27139
85 13F-1 0.00000 0.00000 1.27139 0.00000 0.00000
86 13F+2 1.21388 0.00000 0.00000 -0.13678 0.00000
87 13F-2 0.00000 1.22202 0.00000 0.00000 0.00000
88 13F+3 0.00000 0.00000 0.00000 0.00000 -0.04459
89 13F-3 0.00000 0.00000 -0.05073 0.00000 0.00000
90 14F 0 -0.08209 0.00000 0.00000 -0.84267 0.00000
91 14F+1 0.00000 0.00000 0.00000 0.00000 -0.99901
92 14F-1 0.00000 0.00000 -1.00143 0.00000 0.00000
93 14F+2 -0.70018 0.00000 0.00000 0.07833 0.00000
94 14F-2 0.00000 -0.70483 0.00000 0.00000 0.00000
95 14F+3 0.00000 0.00000 0.00000 0.00000 0.02084
96 14F-3 0.00000 0.00000 0.02372 0.00000 0.00000
91 92 93 94 95
V V V V V
Eigenvalues -- 6.92777 6.92828 7.12623 7.18565 7.57449
1 1 Cl 1S 0.00272 0.00000 0.00000 0.00000 -0.04979
2 2S 0.08262 0.00000 0.00000 0.00000 -1.35374
3 3S 0.14722 0.00000 0.00000 0.00000 -2.48237
4 4S -0.11280 0.00000 0.00000 0.00000 1.92331
5 5S 0.07462 0.00000 0.00000 0.00000 -1.31826
6 6S 0.02632 0.00000 0.00000 0.00000 -0.51323
7 7PX 0.00000 0.00000 0.00000 0.03501 0.00000
8 7PY 0.00000 0.00000 0.03514 0.00000 0.00000
9 7PZ -0.00709 0.00000 0.00000 0.00000 0.10966
10 8PX 0.00000 0.00000 0.00000 0.39408 0.00000
11 8PY 0.00000 0.00000 0.39432 0.00000 0.00000
12 8PZ -0.13302 0.00000 0.00000 0.00000 2.49620
13 9PX 0.00000 0.00000 0.00000 -0.16162 0.00000
14 9PY 0.00000 0.00000 -0.16201 0.00000 0.00000
15 9PZ 0.02956 0.00000 0.00000 0.00000 -0.52680
16 10PX 0.00000 0.00000 0.00000 0.04048 0.00000
17 10PY 0.00000 0.00000 0.04003 0.00000 0.00000
18 10PZ -0.02285 0.00000 0.00000 0.00000 0.46012
19 11PX 0.00000 0.00000 0.00000 -0.07660 0.00000
20 11PY 0.00000 0.00000 -0.07680 0.00000 0.00000
21 11PZ -0.00248 0.00000 0.00000 0.00000 0.10645
22 12D 0 0.01059 0.00000 0.00000 0.00000 -0.26078
23 12D+1 0.00000 0.00000 0.00000 0.03557 0.00000
24 12D-1 0.00000 0.00000 0.03579 0.00000 0.00000
25 12D+2 -0.01821 0.00000 0.00000 0.00000 -0.00049
26 12D-2 0.00000 -0.01823 0.00000 0.00000 0.00000
27 13D 0 0.05395 0.00000 0.00000 0.00000 -1.11152
28 13D+1 0.00000 0.00000 0.00000 -0.51007 0.00000
29 13D-1 0.00000 0.00000 -0.51045 0.00000 0.00000
30 13D+2 0.04083 0.00000 0.00000 0.00000 0.00123
31 13D-2 0.00000 0.04089 0.00000 0.00000 0.00000
32 14D 0 -0.01205 0.00000 0.00000 0.00000 0.16667
33 14D+1 0.00000 0.00000 0.00000 0.06483 0.00000
34 14D-1 0.00000 0.00000 0.06519 0.00000 0.00000
35 14D+2 -0.10377 0.00000 0.00000 0.00000 -0.00220
36 14D-2 0.00000 -0.10379 0.00000 0.00000 0.00000
37 15F 0 -0.02517 0.00000 0.00000 0.00000 0.52256
38 15F+1 0.00000 0.00000 0.00000 0.17252 0.00000
39 15F-1 0.00000 0.00000 0.17282 0.00000 0.00000
40 15F+2 -0.05027 0.00000 0.00000 0.00000 -0.00122
41 15F-2 0.00000 -0.05028 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00008 0.00000
43 15F-3 0.00000 0.00000 0.00008 0.00000 0.00000
44 16F 0 0.00752 0.00000 0.00000 0.00000 -0.06583
45 16F+1 0.00000 0.00000 0.00000 0.20474 0.00000
46 16F-1 0.00000 0.00000 0.20490 0.00000 0.00000
47 16F+2 0.04953 0.00000 0.00000 0.00000 0.00066
48 16F-2 0.00000 0.04947 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 -0.00022 0.00000
50 16F-3 0.00000 0.00000 -0.00023 0.00000 0.00000
51 2 O 1S -0.00388 0.00000 0.00000 0.00000 0.23005
52 2S 0.01982 0.00000 0.00000 0.00000 0.20894
53 3S 0.02488 0.00000 0.00000 0.00000 -0.75091
54 4S -0.13043 0.00000 0.00000 0.00000 2.13949
55 5S -0.05385 0.00000 0.00000 0.00000 0.98182
56 6PX 0.00000 0.00000 0.00000 0.03243 0.00000
57 6PY 0.00000 0.00000 0.03257 0.00000 0.00000
58 6PZ 0.01827 0.00000 0.00000 0.00000 -0.39409
59 7PX 0.00000 0.00000 0.00000 -0.04848 0.00000
60 7PY 0.00000 0.00000 -0.04831 0.00000 0.00000
61 7PZ -0.03246 0.00000 0.00000 0.00000 0.79877
62 8PX 0.00000 0.00000 0.00000 -0.39024 0.00000
63 8PY 0.00000 0.00000 -0.39047 0.00000 0.00000
64 8PZ -0.12486 0.00000 0.00000 0.00000 2.16942
65 9PX 0.00000 0.00000 0.00000 0.14466 0.00000
66 9PY 0.00000 0.00000 0.14521 0.00000 0.00000
67 9PZ -0.01280 0.00000 0.00000 0.00000 0.12080
68 10D 0 0.02059 0.00000 0.00000 0.00000 -1.14573
69 10D+1 0.00000 0.00000 0.00000 1.23468 0.00000
70 10D-1 0.00000 0.00000 1.23480 0.00000 0.00000
71 10D+2 1.20282 0.00000 0.00000 0.00000 0.02985
72 10D-2 0.00000 1.20344 0.00000 0.00000 0.00000
73 11D 0 -0.05181 0.00000 0.00000 0.00000 1.60019
74 11D+1 0.00000 0.00000 0.00000 -1.05656 0.00000
75 11D-1 0.00000 0.00000 -1.05685 0.00000 0.00000
76 11D+2 -0.83692 0.00000 0.00000 0.00000 -0.02034
77 11D-2 0.00000 -0.83729 0.00000 0.00000 0.00000
78 12D 0 -0.04853 0.00000 0.00000 0.00000 0.51298
79 12D+1 0.00000 0.00000 0.00000 0.09096 0.00000
80 12D-1 0.00000 0.00000 0.09183 0.00000 0.00000
81 12D+2 0.36484 0.00000 0.00000 0.00000 0.00812
82 12D-2 0.00000 0.36495 0.00000 0.00000 0.00000
83 13F 0 -0.00140 0.00000 0.00000 0.00000 0.17941
84 13F+1 0.00000 0.00000 0.00000 0.15381 0.00000
85 13F-1 0.00000 0.00000 0.15263 0.00000 0.00000
86 13F+2 -0.11660 0.00000 0.00000 0.00000 -0.00072
87 13F-2 0.00000 -0.11623 0.00000 0.00000 0.00000
88 13F+3 0.00000 0.00000 0.00000 -0.00272 0.00000
89 13F-3 0.00000 0.00000 -0.00284 0.00000 0.00000
90 14F 0 -0.02884 0.00000 0.00000 0.00000 0.44841
91 14F+1 0.00000 0.00000 0.00000 -0.35145 0.00000
92 14F-1 0.00000 0.00000 -0.35095 0.00000 0.00000
93 14F+2 0.07533 0.00000 0.00000 0.00000 0.00033
94 14F-2 0.00000 0.07512 0.00000 0.00000 0.00000
95 14F+3 0.00000 0.00000 0.00000 0.00135 0.00000
96 14F-3 0.00000 0.00000 0.00141 0.00000 0.00000
96
V
Eigenvalues -- 11.32113
1 1 Cl 1S -0.02157
2 2S -0.43399
3 3S -0.88279
4 4S 0.83984
5 5S -8.18818
6 6S -3.40796
7 7PX 0.00000
8 7PY 0.00000
9 7PZ 0.19255
10 8PX 0.00000
11 8PY 0.00000
12 8PZ 3.76091
13 9PX 0.00000
14 9PY 0.00000
15 9PZ -0.66825
16 10PX 0.00000
17 10PY 0.00000
18 10PZ 4.96868
19 11PX 0.00000
20 11PY 0.00000
21 11PZ 0.38659
22 12D 0 -0.16224
23 12D+1 0.00000
24 12D-1 0.00000
25 12D+2 -0.00012
26 12D-2 0.00000
27 13D 0 -1.63261
28 13D+1 0.00000
29 13D-1 0.00000
30 13D+2 0.00033
31 13D-2 0.00000
32 14D 0 -1.24357
33 14D+1 0.00000
34 14D-1 0.00000
35 14D+2 -0.00037
36 14D-2 0.00000
37 15F 0 0.16353
38 15F+1 0.00000
39 15F-1 0.00000
40 15F+2 -0.00006
41 15F-2 0.00000
42 15F+3 0.00000
43 15F-3 0.00000
44 16F 0 0.22123
45 16F+1 0.00000
46 16F-1 0.00000
47 16F+2 -0.00012
48 16F-2 0.00000
49 16F+3 0.00000
50 16F-3 0.00000
51 2 O 1S -1.54554
52 2S -5.29609
53 3S 2.36358
54 4S 10.07208
55 5S 5.22269
56 6PX 0.00000
57 6PY 0.00000
58 6PZ -0.03722
59 7PX 0.00000
60 7PY 0.00000
61 7PZ -0.20157
62 8PX 0.00000
63 8PY 0.00000
64 8PZ 6.94319
65 9PX 0.00000
66 9PY 0.00000
67 9PZ 1.34973
68 10D 0 -0.37870
69 10D+1 0.00000
70 10D-1 0.00000
71 10D+2 0.00150
72 10D-2 0.00000
73 11D 0 1.02414
74 11D+1 0.00000
75 11D-1 0.00000
76 11D+2 -0.00244
77 11D-2 0.00000
78 12D 0 2.23825
79 12D+1 0.00000
80 12D-1 0.00000
81 12D+2 0.00126
82 12D-2 0.00000
83 13F 0 -0.17351
84 13F+1 0.00000
85 13F-1 0.00000
86 13F+2 0.00051
87 13F-2 0.00000
88 13F+3 0.00000
89 13F-3 0.00000
90 14F 0 0.91381
91 14F+1 0.00000
92 14F-1 0.00000
93 14F+2 -0.00038
94 14F-2 0.00000
95 14F+3 0.00000
96 14F-3 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08527
2 2S -0.29955 1.05493
3 3S 0.05441 -0.19941 0.38245
4 4S -0.01639 0.05429 0.04598 0.01205
5 5S 0.03240 -0.11962 0.23933 0.03029 0.16556
6 6S 0.00087 -0.00306 0.00383 0.00074 0.00768
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ -0.00323 0.01297 -0.02390 -0.00646 -0.02522
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00590 -0.02394 0.05038 0.00928 0.07347
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00359 -0.01354 0.02382 0.00410 0.03611
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00262 -0.01033 0.02253 0.00352 0.02373
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00006 -0.00023 0.00054 0.00002 -0.00036
22 12D 0 -0.00061 0.00243 -0.00283 -0.00072 -0.00821
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00002 -0.00007 -0.00007 -0.00001 0.00005
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00008 0.00024 -0.00342 -0.00100 -0.00842
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 -0.00008 0.00030 -0.00043 -0.00003 -0.00009
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00040 0.00146 -0.00291 -0.00029 -0.00088
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00003 -0.00011 0.00017 0.00002 0.00019
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 -0.00003 -0.00002 -0.00009 0.00014 0.00216
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00002 -0.00009 0.00021 0.00002 0.00006
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 -0.00028 0.00096 -0.00127 -0.00009 -0.00039
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00007 -0.00026 0.00054 0.00006 0.00029
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 2 O 1S 0.00058 -0.00218 0.00619 0.00108 0.01338
52 2S -0.00196 0.00820 -0.01863 -0.00432 -0.03874
53 3S -0.00077 0.00307 -0.00693 -0.00139 -0.01117
54 4S -0.00536 0.01947 -0.03698 -0.00540 -0.03692
55 5S -0.00049 0.00139 -0.00070 -0.00006 -0.00156
56 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
57 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
58 6PZ 0.00296 -0.00988 0.02045 0.00056 -0.01467
59 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
60 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
61 7PZ 0.00367 -0.01231 0.02649 0.00067 -0.02030
62 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
63 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
64 8PZ -0.00021 0.00106 0.00117 -0.00146 -0.02390
65 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
66 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
67 9PZ -0.00030 0.00105 -0.00158 -0.00024 -0.00199
68 10D 0 0.00025 -0.00089 0.00199 0.00017 0.00012
69 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00004
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
73 11D 0 0.00079 -0.00290 0.00615 0.00048 -0.00019
74 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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Beta Density Matrix:
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1 1 Cl 1S 1.08527
2 2S -0.29955 1.05493
3 3S 0.05441 -0.19941 0.38245
4 4S -0.01639 0.05429 0.04598 0.01205
5 5S 0.03240 -0.11962 0.23933 0.03029 0.16556
6 6S 0.00087 -0.00306 0.00383 0.00074 0.00768
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15 9PZ 0.00359 -0.01354 0.02382 0.00410 0.03611
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54 4S -0.00536 0.01947 -0.03698 -0.00540 -0.03692
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 -0.00137 0.00000 0.00000
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52 2S -0.00564 0.00000 0.00000 0.01384 0.00000
53 3S -0.00131 0.00000 0.00000 0.00240 0.00000
54 4S -0.00220 0.00000 0.00000 -0.00825 0.00000
55 5S -0.00021 0.00000 0.00000 -0.00537 0.00000
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63 8PY 0.00000 0.00000 -0.01543 0.00000 0.00000
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66 9PY 0.00000 0.00000 0.00077 0.00000 0.00000
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Gross orbital populations:
Total Alpha Beta Spin
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2 2S 1.90378 0.95189 0.95189 0.00000
3 3S 1.16936 0.58468 0.58468 0.00000
4 4S 0.19709 0.09854 0.09854 0.00000
5 5S 0.64072 0.32036 0.32036 0.00000
6 6S 0.00612 0.00306 0.00306 0.00000
7 7PX 1.96420 0.98210 0.98210 0.00000
8 7PY 1.96264 0.98179 0.98085 0.00095
9 7PZ 1.95145 0.97572 0.97572 0.00000
10 8PX 1.09617 0.54808 0.54808 0.00000
11 8PY 1.04277 0.54427 0.49850 0.04577
12 8PZ 0.56137 0.28068 0.28068 0.00000
13 9PX 0.41794 0.20897 0.20897 0.00000
14 9PY 0.39284 0.20570 0.18714 0.01856
15 9PZ 0.24098 0.12049 0.12049 0.00000
16 10PX 0.49996 0.24998 0.24998 0.00000
17 10PY 0.48745 0.25132 0.23613 0.01519
18 10PZ 0.06963 0.03481 0.03481 0.00000
19 11PX 0.01184 0.00592 0.00592 0.00000
20 11PY 0.00888 0.00446 0.00442 0.00005
21 11PZ -0.00150 -0.00075 -0.00075 0.00000
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27 13D 0 0.03002 0.01501 0.01501 0.00000
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29 13D-1 0.01009 0.00888 0.00121 0.00767
30 13D+2 0.00001 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00828 -0.00414 -0.00414 0.00000
33 14D+1 -0.00571 -0.00286 -0.00286 0.00000
34 14D-1 -0.00588 -0.00523 -0.00065 -0.00458
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51 2 O 1S 1.96326 0.98163 0.98163 0.00000
52 2S 1.06108 0.53054 0.53054 0.00000
53 3S 0.25200 0.12600 0.12600 0.00000
54 4S 0.67993 0.33997 0.33997 0.00000
55 5S 0.02935 0.01467 0.01467 0.00000
56 6PX 0.55578 0.27789 0.27789 0.00000
57 6PY 0.30806 0.29246 0.01560 0.27687
58 6PZ 0.31210 0.15605 0.15605 0.00000
59 7PX 0.90005 0.45002 0.45002 0.00000
60 7PY 0.50432 0.47000 0.03431 0.43569
61 7PZ 0.59320 0.29660 0.29660 0.00000
62 8PX 0.50894 0.25447 0.25447 0.00000
63 8PY 0.26134 0.23090 0.03043 0.20047
64 8PZ 0.30164 0.15082 0.15082 0.00000
65 9PX 0.00765 0.00382 0.00382 0.00000
66 9PY 0.00174 0.00271 -0.00098 0.00369
67 9PZ -0.00025 -0.00012 -0.00012 0.00000
68 10D 0 0.00139 0.00070 0.00070 0.00000
69 10D+1 0.00038 0.00019 0.00019 0.00000
70 10D-1 0.00039 0.00020 0.00018 0.00002
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73 11D 0 0.01477 0.00739 0.00739 0.00000
74 11D+1 0.00534 0.00267 0.00267 0.00000
75 11D-1 0.00678 0.00315 0.00363 -0.00048
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78 12D 0 0.00357 0.00178 0.00178 0.00000
79 12D+1 0.00409 0.00204 0.00204 0.00000
80 12D-1 0.01109 0.00426 0.00683 -0.00257
81 12D+2 0.00002 0.00001 0.00001 0.00000
82 12D-2 0.00000 0.00000 0.00000 0.00000
83 13F 0 0.00069 0.00034 0.00034 0.00000
84 13F+1 0.00025 0.00013 0.00013 0.00000
85 13F-1 0.00025 0.00013 0.00013 0.00000
86 13F+2 0.00001 0.00000 0.00000 0.00000
87 13F-2 0.00000 0.00000 0.00000 0.00000
88 13F+3 0.00002 0.00001 0.00001 0.00000
89 13F-3 0.00004 0.00004 0.00000 0.00003
90 14F 0 0.00153 0.00076 0.00076 0.00000
91 14F+1 0.00117 0.00058 0.00058 0.00000
92 14F-1 0.00232 0.00099 0.00132 -0.00033
93 14F+2 0.00001 0.00000 0.00000 0.00000
94 14F-2 0.00000 0.00000 0.00000 0.00000
95 14F+3 0.00001 0.00001 0.00001 0.00000
96 14F-3 0.00003 0.00002 0.00000 0.00002
Condensed to atoms (all electrons):
1 2
1 Cl 16.695266 0.010428
2 O 0.010428 8.283878
Atomic-Atomic Spin Densities.
1 2
1 Cl 0.166390 -0.079813
2 O -0.079813 0.993235
Mulliken charges and spin densities:
1 2
1 Cl 0.294306 0.086577
2 O -0.294306 0.913423
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Cl 0.294306 0.086577
2 O -0.294306 0.913423
Electronic spatial extent (au): <R**2>= 88.3323
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.7180 Tot= 0.7180
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -18.2469 YY= -17.1164 ZZ= -17.1704
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7357 YY= 0.3949 ZZ= 0.3408
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.5690 XYY= 0.0000
XXY= 0.0000 XXZ= -0.8790 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.5826 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -18.5681 YYYY= -17.0537 ZZZZ= -68.1476 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.9369 XXZZ= -16.1965 YYZZ= -14.3333
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.518827533427D+01 E-N=-1.361961439846D+03 KE= 5.342379577435D+02
Symmetry A1 KE= 4.347479413469D+02
Symmetry A2 KE= 3.709338535127D-36
Symmetry B1 KE= 5.101796826252D+01
Symmetry B2 KE= 4.847204813406D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.917253 137.135962
2 O -20.703084 29.208539
3 O -10.637352 21.794682
4 O -8.104364 20.605518
5 O -8.103570 20.669301
6 O -8.100781 20.661345
7 O -1.469388 2.806260
8 O -1.064839 3.292145
9 O -0.731989 2.241325
10 O -0.665987 2.530866
11 O -0.659684 2.217570
12 O -0.482458 2.598358
13 O -0.458332 2.714219
14 V 0.061859 0.571337
15 V 0.107915 0.334215
16 V 0.108275 0.222211
17 V 0.110740 0.218510
18 V 0.156658 1.501737
19 V 0.184144 0.615052
20 V 0.186964 0.268551
21 V 0.193961 0.291701
22 V 0.326855 0.584621
23 V 0.327650 0.542182
24 V 0.329924 0.692100
25 V 0.409748 0.746590
26 V 0.418957 0.773772
27 V 0.506615 1.626091
28 V 0.592901 1.429998
29 V 0.599671 1.418116
30 V 0.634851 1.199621
31 V 0.691376 0.807086
32 V 0.691477 0.795164
33 V 0.737394 1.622357
34 V 0.761221 1.188171
35 V 0.774516 1.192625
36 V 0.883833 1.680424
37 V 0.883878 1.680288
38 V 0.908316 1.922334
39 V 0.931318 1.957956
40 V 1.000543 2.104355
41 V 1.084201 2.826638
42 V 1.104082 1.759311
43 V 1.127950 1.789936
44 V 1.142890 1.960650
45 V 1.159113 1.306996
46 V 1.159132 1.307337
47 V 1.274167 1.443568
48 V 1.274446 1.444467
49 V 1.492609 1.774496
50 V 1.502663 1.777503
51 V 1.712005 2.960580
52 V 1.976675 3.504497
53 V 2.049442 2.197631
54 V 2.049459 2.197623
55 V 2.086284 2.773570
56 V 2.086906 2.784225
57 V 2.202952 3.179181
58 V 2.235659 3.193440
59 V 2.310970 2.725271
60 V 2.313193 2.692421
61 V 2.341828 4.668524
62 V 2.421204 3.705458
63 V 2.465625 5.910701
64 V 2.478760 5.954181
65 V 2.508145 4.138754
66 V 2.508441 4.135832
67 V 2.591895 4.150146
68 V 2.604795 4.131319
69 V 2.919679 5.728001
70 V 2.930918 5.673021
71 V 3.020372 3.913005
72 V 3.020376 3.913066
73 V 3.059635 3.983867
74 V 3.059882 3.981388
75 V 3.112838 4.763721
76 V 3.290565 6.031321
77 V 3.382530 4.728425
78 V 3.403477 4.715888
79 V 3.511597 8.856498
80 V 4.223456 9.437855
81 V 4.288620 9.441739
82 V 5.014395 10.712381
83 V 6.328888 13.698345
84 V 6.406332 7.421728
85 V 6.406419 7.421725
86 V 6.514864 7.588512
87 V 6.518781 7.577064
88 V 6.684727 7.809681
89 V 6.723343 8.141513
90 V 6.732315 7.810179
91 V 6.927773 9.587292
92 V 6.928276 9.583311
93 V 7.126227 9.811572
94 V 7.185647 9.811092
95 V 7.574488 11.912942
96 V 11.321129 32.047369
Total kinetic energy from orbitals= 5.369521769742D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.318607 0.559724 -0.241116
2 Atom -1.868620 3.728322 -1.859701
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.3186 -16.675 -5.950 -5.562 1.0000 0.0000 0.0000
1 Cl(35) Bbb -0.2411 -12.619 -4.503 -4.209 0.0000 0.0000 1.0000
Bcc 0.5597 29.295 10.453 9.772 0.0000 1.0000 0.0000
Baa -1.8686 135.212 48.247 45.102 1.0000 0.0000 0.0000
2 O(17) Bbb -1.8597 134.567 48.017 44.887 0.0000 0.0000 1.0000
Bcc 3.7283 -269.779 -96.264 -89.989 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 05:16:03 2019, MaxMem= 13421772800 cpu: 13.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1O1(2)\LOOS\05-Apr-
2019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59
262773\\Version=ES64L-G09RevD.01\HF=-534.2986629\MP2=-534.6992034\MP3=
-534.7206917\PUHF=-534.2986629\PMP2-0=-534.6992034\MP4SDQ=-534.725907\
CCSD=-534.7292359\CCSD(T)=-534.7482652\RMSD=8.770e-09\PG=C*V [C*(O1Cl1
)]\\@
THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS.
-- M.D. KAMEN
Job cpu time: 0 days 19 hours 13 minutes 58.0 seconds.
File lengths (MBytes): RWF= 190 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 05:16:04 2019.
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