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srDFT_G2/G09/Large_core/Molecules/avtz/HCl.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=HCl.inp
Output=HCl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128010.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128011.
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 07:32:05 2019, MaxMem= 13421772800 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Cl
H 1 R
Variables:
R 1.28367
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 1
AtmWgt= 34.9688527 1.0078250
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= -8.1650000 0.0000000
NMagM= 0.8218740 2.7928460
AtZNuc= 17.0000000 1.0000000
Leave Link 101 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 1.2
(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 1 0 0.000000 0.000000 1.283673
---------------------------------------------------------------------
Stoichiometry ClH
Framework group C*V[C*(HCl)]
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 0.071315
2 1 0 0.000000 0.000000 -1.212358
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522
Leave Link 202 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 0.3
(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: 13 primitive shells out of 75 were deleted.
AO basis set (Overlap normalization):
Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317
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 0.134766159317
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 0.134766159317
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 0.134766159317
0.9768000000D+00 0.1000000000D+01
Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317
0.1625000000D+00 0.1000000000D+01
Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.134766159317
0.5910000000D-01 0.1000000000D+01
Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.134766159317
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 0.134766159317
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 0.134766159317
0.1022000000D+01 0.1000000000D+01
Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.134766159317
0.1301000000D+00 0.1000000000D+01
Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.134766159317
0.4190000000D-01 0.1000000000D+01
Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.134766159317
0.1046000000D+01 0.1000000000D+01
Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.134766159317
0.3440000000D+00 0.1000000000D+01
Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.134766159317
0.1350000000D+00 0.1000000000D+01
Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.134766159317
0.7060000000D+00 0.1000000000D+01
Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.134766159317
0.3120000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 3 bf 51 - 51 0.000000000000 0.000000000000 -2.291024708397
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 18 S 1 bf 52 - 52 0.000000000000 0.000000000000 -2.291024708397
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 0.000000000000 -2.291024708397
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -2.291024708397
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -2.291024708397
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -2.291024708397
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -2.291024708397
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -2.291024708397
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -2.291024708397
0.2470000000D+00 0.1000000000D+01
There are 39 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 19 symmetry adapted cartesian basis functions of B1 symmetry.
There are 19 symmetry adapted cartesian basis functions of B2 symmetry.
There are 32 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 17 symmetry adapted basis functions of B1 symmetry.
There are 17 symmetry adapted basis functions of B2 symmetry.
73 basis functions, 141 primitive gaussians, 84 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 7.0080237444 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 07:32:05 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 73 RedAO= T EigKep= 7.74D-04 NBF= 32 7 17 17
NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 17 17
Leave Link 302 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 4.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -459.667595348761
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
(PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI)
(PI) (SG) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI)
(PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA)
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
(SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 4.8
(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=5686249.
IVT= 42427 IEndB= 42427 NGot= 13421772800 MDV= 13419834365
LenX= 13419834365 LenY= 13419826868
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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -460.086477514360
DIIS: error= 4.14D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -460.086477514360 IErMin= 1 ErrMin= 4.14D-02
ErrMax= 4.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01
IDIUse=3 WtCom= 5.86D-01 WtEn= 4.14D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.548 Goal= None Shift= 0.000
GapD= 0.548 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.27D-03 MaxDP=6.78D-02 OVMax= 2.21D-02
Cycle 2 Pass 1 IDiag 1:
E= -460.107068904925 Delta-E= -0.020591390565 Rises=F Damp=F
DIIS: error= 2.01D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -460.107068904925 IErMin= 2 ErrMin= 2.01D-03
ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 1.29D-01
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02
Coeff-Com: -0.129D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.126D-01 0.101D+01
Gap= 0.510 Goal= None Shift= 0.000
RMSDP=3.70D-04 MaxDP=7.68D-03 DE=-2.06D-02 OVMax= 7.14D-03
Cycle 3 Pass 1 IDiag 1:
E= -460.107421791779 Delta-E= -0.000352886853 Rises=F Damp=F
DIIS: error= 6.37D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -460.107421791779 IErMin= 3 ErrMin= 6.37D-04
ErrMax= 6.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.91D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03
Coeff-Com: -0.745D-03-0.924D-01 0.109D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.740D-03-0.918D-01 0.109D+01
Gap= 0.505 Goal= None Shift= 0.000
RMSDP=6.27D-05 MaxDP=1.40D-03 DE=-3.53D-04 OVMax= 3.35D-03
Cycle 4 Pass 1 IDiag 1:
E= -460.107459301094 Delta-E= -0.000037509315 Rises=F Damp=F
DIIS: error= 2.86D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -460.107459301094 IErMin= 4 ErrMin= 2.86D-04
ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 2.12D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03
Coeff-Com: -0.548D-03-0.511D-01 0.148D+00 0.904D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.546D-03-0.510D-01 0.147D+00 0.904D+00
Gap= 0.506 Goal= None Shift= 0.000
RMSDP=1.73D-05 MaxDP=2.78D-04 DE=-3.75D-05 OVMax= 8.76D-04
Cycle 5 Pass 1 IDiag 1:
E= -460.107464528849 Delta-E= -0.000005227755 Rises=F Damp=F
DIIS: error= 1.12D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -460.107464528849 IErMin= 5 ErrMin= 1.12D-04
ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 2.81D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
Coeff-Com: 0.590D-03 0.102D-01-0.129D+00-0.236D+00 0.135D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.589D-03 0.102D-01-0.129D+00-0.235D+00 0.135D+01
Gap= 0.506 Goal= None Shift= 0.000
RMSDP=1.01D-05 MaxDP=2.18D-04 DE=-5.23D-06 OVMax= 7.18D-04
Cycle 6 Pass 1 IDiag 1:
E= -460.107465533324 Delta-E= -0.000001004476 Rises=F Damp=F
DIIS: error= 1.47D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -460.107465533324 IErMin= 6 ErrMin= 1.47D-05
ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 2.94D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.960D-04-0.117D-02 0.252D-01 0.112D-01-0.257D+00 0.122D+01
Coeff: -0.960D-04-0.117D-02 0.252D-01 0.112D-01-0.257D+00 0.122D+01
Gap= 0.506 Goal= None Shift= 0.000
RMSDP=1.54D-06 MaxDP=3.41D-05 DE=-1.00D-06 OVMax= 7.07D-05
Cycle 7 Pass 1 IDiag 1:
E= -460.107465550918 Delta-E= -0.000000017594 Rises=F Damp=F
DIIS: error= 3.38D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -460.107465550918 IErMin= 7 ErrMin= 3.38D-06
ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 6.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.401D-04-0.571D-03 0.850D-02 0.108D-01-0.879D-01 0.107D+00
Coeff-Com: 0.962D+00
Coeff: -0.401D-04-0.571D-03 0.850D-02 0.108D-01-0.879D-01 0.107D+00
Coeff: 0.962D+00
Gap= 0.506 Goal= None Shift= 0.000
RMSDP=3.10D-07 MaxDP=5.41D-06 DE=-1.76D-08 OVMax= 1.40D-05
Cycle 8 Pass 1 IDiag 1:
E= -460.107465551362 Delta-E= -0.000000000444 Rises=F Damp=F
DIIS: error= 1.89D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -460.107465551362 IErMin= 8 ErrMin= 1.89D-07
ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 2.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.465D-05 0.629D-04-0.114D-02-0.856D-03 0.116D-01-0.404D-01
Coeff-Com: -0.302D-01 0.106D+01
Coeff: 0.465D-05 0.629D-04-0.114D-02-0.856D-03 0.116D-01-0.404D-01
Coeff: -0.302D-01 0.106D+01
Gap= 0.506 Goal= None Shift= 0.000
RMSDP=4.91D-08 MaxDP=1.20D-06 DE=-4.44D-10 OVMax= 9.26D-07
Cycle 9 Pass 1 IDiag 1:
E= -460.107465551366 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 2.45D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -460.107465551366 IErMin= 9 ErrMin= 2.45D-08
ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-14 BMatP= 3.07D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.678D-06-0.670D-05 0.146D-03 0.149D-03-0.170D-02 0.703D-02
Coeff-Com: 0.143D-03-0.224D+00 0.122D+01
Coeff: -0.678D-06-0.670D-05 0.146D-03 0.149D-03-0.170D-02 0.703D-02
Coeff: 0.143D-03-0.224D+00 0.122D+01
Gap= 0.506 Goal= None Shift= 0.000
RMSDP=5.54D-09 MaxDP=1.45D-07 DE=-3.41D-12 OVMax= 1.35D-07
SCF Done: E(ROHF) = -460.107465551 A.U. after 9 cycles
NFock= 9 Conv=0.55D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.600649717616D+02 PE=-1.109807288275D+03 EE= 1.826268272171D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 07:32:07 2019, MaxMem= 13421772800 cpu: 17.3
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.53D-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 3.97D-04
Largest core mixing into a valence orbital is 1.43D-04
Largest valence mixing into a core orbital is 3.97D-04
Largest core mixing into a valence orbital is 1.43D-04
Range of M.O.s used for correlation: 6 73
NBasis= 73 NAE= 9 NBE= 9 NFC= 5 NFV= 0
NROrb= 68 NOA= 4 NOB= 4 NVA= 64 NVB= 64
**** Warning!!: The largest alpha MO coefficient is 0.14375340D+02
**** Warning!!: The largest beta MO coefficient is 0.14375340D+02
Singles contribution to E2= -0.1303290971D-14
Leave Link 801 at Fri Apr 5 07:32:07 2019, MaxMem= 13421772800 cpu: 9.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 13421434871
LASXX= 152996 LTotXX= 152996 LenRXX= 152996
LTotAB= 162102 MaxLAS= 971040 LenRXY= 971040
NonZer= 1022448 LenScr= 2162688 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3286724
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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= 4 LenV= 13421434871
LASXX= 152996 LTotXX= 152996 LenRXX= 971040
LTotAB= 143444 MaxLAS= 971040 LenRXY= 143444
NonZer= 1022448 LenScr= 2162688 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3277172
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.9275761694D-02 E2= -0.2409547612D-01
alpha-beta T2 = 0.5495559309D-01 E2= -0.1594253937D+00
beta-beta T2 = 0.9275761694D-02 E2= -0.2409547612D-01
ANorm= 0.1036101885D+01
E2 = -0.2076163459D+00 EUMP2 = -0.46031508189728D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.46010746555D+03 E(PMP2)= -0.46031508190D+03
Leave Link 804 at Fri Apr 5 07:32:08 2019, MaxMem= 13421772800 cpu: 23.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5598432.
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= 2701 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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.26024353D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 4.3289689D-02 conv= 1.00D-05.
RLE energy= -0.2020860369
E3= -0.20342701D-01 EROMP3= -0.46033542460D+03
E4(SDQ)= 0.38734765D-03 ROMP4(SDQ)= -0.46033503725D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20193469 E(Corr)= -460.30940025
NORM(A)= 0.10339023D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.7420196D-01 conv= 1.00D-05.
RLE energy= -0.2104853945
DE(Corr)= -0.22201295 E(CORR)= -460.32947850 Delta=-2.01D-02
NORM(A)= 0.10368593D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1709002D-01 conv= 1.00D-05.
RLE energy= -0.2195690163
DE(Corr)= -0.22369313 E(CORR)= -460.33115868 Delta=-1.68D-03
NORM(A)= 0.10406112D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.5274406D-02 conv= 1.00D-05.
RLE energy= -0.2258790165
DE(Corr)= -0.22555539 E(CORR)= -460.33302094 Delta=-1.86D-03
NORM(A)= 0.10435517D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.5286367D-03 conv= 1.00D-05.
RLE energy= -0.2268056510
DE(Corr)= -0.22694976 E(CORR)= -460.33441531 Delta=-1.39D-03
NORM(A)= 0.10440248D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.0194250D-03 conv= 1.00D-05.
RLE energy= -0.2272313647
DE(Corr)= -0.22714222 E(CORR)= -460.33460777 Delta=-1.92D-04
NORM(A)= 0.10442310D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3579712D-04 conv= 1.00D-05.
RLE energy= -0.2272292949
DE(Corr)= -0.22723007 E(CORR)= -460.33469562 Delta=-8.78D-05
NORM(A)= 0.10442307D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.0318585D-05 conv= 1.00D-05.
RLE energy= -0.2272298031
DE(Corr)= -0.22722987 E(CORR)= -460.33469542 Delta= 1.96D-07
NORM(A)= 0.10442308D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1190287D-05 conv= 1.00D-05.
RLE energy= -0.2272297988
DE(Corr)= -0.22722979 E(CORR)= -460.33469534 Delta= 8.00D-08
NORM(A)= 0.10442308D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.0676101D-06 conv= 1.00D-05.
RLE energy= -0.2272298169
DE(Corr)= -0.22722982 E(CORR)= -460.33469537 Delta=-2.88D-08
NORM(A)= 0.10442308D+01
CI/CC converged in 10 iterations to DelEn=-2.88D-08 Conv= 1.00D-07 ErrA1= 4.07D-06 Conv= 1.00D-05
Largest amplitude= 2.95D-02
Time for triples= 3732.53 seconds.
T4(CCSD)= -0.85935008D-02
T5(CCSD)= 0.61392508D-04
CCSD(T)= -0.46034322748D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 3956.0
(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) (PI) (PI) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
(PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA)
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
(SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -104.85100 -10.57563 -8.04272 -8.04062 -8.04062
Alpha occ. eigenvalues -- -1.11598 -0.62371 -0.47703 -0.47703
Alpha virt. eigenvalues -- 0.02936 0.10585 0.11551 0.11551 0.14428
Alpha virt. eigenvalues -- 0.19215 0.23936 0.23936 0.34733 0.34978
Alpha virt. eigenvalues -- 0.34978 0.43027 0.43623 0.43623 0.62203
Alpha virt. eigenvalues -- 0.62998 0.62998 0.66761 0.85446 0.85446
Alpha virt. eigenvalues -- 0.86079 0.86079 0.91859 0.93467 0.93467
Alpha virt. eigenvalues -- 0.96787 0.96787 1.08797 1.18880 1.18880
Alpha virt. eigenvalues -- 1.29269 1.29269 1.30114 1.37352 1.37352
Alpha virt. eigenvalues -- 1.75649 1.75649 1.77147 1.85611 2.50484
Alpha virt. eigenvalues -- 2.51473 2.51473 2.56064 2.56064 2.83398
Alpha virt. eigenvalues -- 2.83398 2.91281 3.02510 3.02510 3.05656
Alpha virt. eigenvalues -- 3.05656 3.06269 3.06269 3.29616 3.61642
Alpha virt. eigenvalues -- 3.90552 3.90552 4.38480 4.38480 4.48230
Alpha virt. eigenvalues -- 4.48230 4.74695 5.12132 7.46346
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.85100 -10.57563 -8.04272 -8.04062 -8.04062
1 1 Cl 1S 0.99953 -0.28121 -0.00118 0.00000 0.00000
2 2S 0.00200 0.97816 0.00513 0.00000 0.00000
3 3S 0.00025 -0.00848 0.00009 0.00000 0.00000
4 4S -0.00045 0.07993 -0.00184 0.00000 0.00000
5 5S 0.00004 0.00421 0.01111 0.00000 0.00000
6 6S 0.00000 0.00070 0.00065 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.97332
8 7PY 0.00000 0.00000 0.00000 0.97332 0.00000
9 7PZ -0.00007 -0.00348 0.97186 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00627
11 8PY 0.00000 0.00000 0.00000 -0.00627 0.00000
12 8PZ -0.00018 0.00118 -0.01231 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.05775
14 9PY 0.00000 0.00000 0.00000 0.05775 0.00000
15 9PZ 0.00007 -0.00133 0.06154 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00136
17 10PY 0.00000 0.00000 0.00000 0.00136 0.00000
18 10PZ 0.00000 -0.00123 -0.00253 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00060
20 11PY 0.00000 0.00000 0.00000 -0.00060 0.00000
21 11PZ 0.00000 -0.00021 -0.00031 0.00000 0.00000
22 12D 0 0.00001 0.00068 -0.00106 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00068
24 12D-1 0.00000 0.00000 0.00000 -0.00068 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00008 -0.00083 0.00437 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00124
29 13D-1 0.00000 0.00000 0.00000 0.00124 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00001 0.00049 0.00094 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00026
34 14D-1 0.00000 0.00000 0.00000 0.00026 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 -0.00001 -0.00014 0.00040 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00028
39 15F-1 0.00000 0.00000 0.00000 0.00028 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 -0.00001 0.00017 -0.00201 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00072
46 16F-1 0.00000 0.00000 0.00000 -0.00072 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 2 H 1S 0.00000 0.00031 -0.00014 0.00000 0.00000
52 2S -0.00018 0.00078 -0.01068 0.00000 0.00000
53 3S -0.00001 -0.00240 -0.00433 0.00000 0.00000
54 4S 0.00000 -0.00005 -0.00003 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00013
56 5PY 0.00000 0.00000 0.00000 -0.00013 0.00000
57 5PZ 0.00000 0.00001 0.00019 0.00000 0.00000
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00132
59 6PY 0.00000 0.00000 0.00000 0.00132 0.00000
60 6PZ -0.00012 0.00049 -0.00535 0.00000 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00055
62 7PY 0.00000 0.00000 0.00000 0.00055 0.00000
63 7PZ -0.00002 -0.00066 -0.00163 0.00000 0.00000
64 8D 0 -0.00001 -0.00019 0.00011 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
66 8D-1 0.00000 0.00000 0.00000 -0.00003 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 -0.00003 0.00021 -0.00079 0.00000 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00105
71 9D-1 0.00000 0.00000 0.00000 0.00105 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O V
Eigenvalues -- -1.11598 -0.62371 -0.47703 -0.47703 0.02936
1 1 Cl 1S 0.07994 0.02331 0.00000 0.00000 0.00960
2 2S -0.29627 -0.08794 0.00000 0.00000 -0.04545
3 3S 0.57430 0.18003 0.00000 0.00000 0.05720
4 4S 0.06456 0.02836 0.00000 0.00000 0.00085
5 5S 0.35623 0.17778 0.00000 0.00000 0.65295
6 6S 0.00975 0.01735 0.00000 0.00000 2.23272
7 7PX 0.00000 0.00000 -0.25642 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 -0.25642 0.00000
9 7PZ 0.03005 -0.21203 0.00000 0.00000 0.02842
10 8PX 0.00000 0.00000 0.54712 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.54712 0.00000
12 8PZ -0.04741 0.42547 0.00000 0.00000 -0.09776
13 9PX 0.00000 0.00000 0.25435 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.25435 0.00000
15 9PZ -0.02343 0.20086 0.00000 0.00000 -0.02582
16 10PX 0.00000 0.00000 0.33459 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.33459 0.00000
18 10PZ -0.01533 0.18612 0.00000 0.00000 -0.77694
19 11PX 0.00000 0.00000 0.01693 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.01693 0.00000
21 11PZ 0.00018 0.00003 0.00000 0.00000 -0.56521
22 12D 0 0.01431 -0.04173 0.00000 0.00000 -0.00224
23 12D+1 0.00000 0.00000 -0.00632 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 -0.00632 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.01316 -0.03940 0.00000 0.00000 0.04711
28 13D+1 0.00000 0.00000 -0.00615 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 -0.00615 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00182 -0.00885 0.00000 0.00000 0.18305
33 14D+1 0.00000 0.00000 -0.00290 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 -0.00290 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 -0.00605 0.01276 0.00000 0.00000 -0.00047
38 15F+1 0.00000 0.00000 0.00487 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00487 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 -0.00170 0.00061 0.00000 0.00000 -0.03670
45 16F+1 0.00000 0.00000 0.00223 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00223 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 2 H 1S 0.08385 -0.15423 0.00000 0.00000 -0.00314
52 2S 0.09925 -0.25275 0.00000 0.00000 -0.21292
53 3S -0.00474 -0.05988 0.00000 0.00000 -1.72940
54 4S 0.00061 0.00025 0.00000 0.00000 -1.96248
55 5PX 0.00000 0.00000 0.00605 0.00000 0.00000
56 5PY 0.00000 0.00000 0.00000 0.00605 0.00000
57 5PZ 0.01096 -0.01323 0.00000 0.00000 0.00698
58 6PX 0.00000 0.00000 0.02301 0.00000 0.00000
59 6PY 0.00000 0.00000 0.00000 0.02301 0.00000
60 6PZ 0.01456 -0.01559 0.00000 0.00000 -0.08596
61 7PX 0.00000 0.00000 0.01216 0.00000 0.00000
62 7PY 0.00000 0.00000 0.00000 0.01216 0.00000
63 7PZ -0.00678 0.01269 0.00000 0.00000 -0.57017
64 8D 0 0.00300 -0.00392 0.00000 0.00000 -0.00258
65 8D+1 0.00000 0.00000 0.00306 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000 0.00306 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.10585 0.11551 0.11551 0.14428 0.19215
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V V V V V
Eigenvalues -- 0.23936 0.23936 0.34733 0.34978 0.34978
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V V V V V
Eigenvalues -- 0.43027 0.43623 0.43623 0.62203 0.62998
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V V V V V
Eigenvalues -- 0.62998 0.66761 0.85446 0.85446 0.86079
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V V V V V
Eigenvalues -- 0.86079 0.91859 0.93467 0.93467 0.96787
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V V V V V
Eigenvalues -- 0.96787 1.08797 1.18880 1.18880 1.29269
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56 5PY 0.00000 0.00000 0.00000 0.00000 -0.02842
57 5PZ 0.00000 -0.04001 0.00000 0.00000 0.00000
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61 7PX 2.34873 0.00000 0.00000 0.00000 0.00000
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63 7PZ 0.00000 4.01972 0.00000 0.00000 0.00000
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72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.29269 1.30114 1.37352 1.37352 1.75649
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5 5S 0.00000 -4.93115 0.00000 0.00000 0.00000
6 6S 0.00000 -2.25277 0.00000 0.00000 0.00000
7 7PX 0.02853 0.00000 0.00000 0.00000 0.00000
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52 2S 0.00000 0.11672 0.00000 0.00000 0.00000
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56 5PY 0.00000 0.00000 0.00000 0.00000 -0.10851
57 5PZ 0.00000 -0.01374 0.00000 0.00000 0.00000
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60 6PZ 0.00000 0.75208 0.00000 0.00000 0.00000
61 7PX 0.26048 0.00000 0.00000 0.00000 0.00000
62 7PY 0.00000 0.00000 0.00000 0.00000 1.69152
63 7PZ 0.00000 1.76560 0.00000 0.00000 0.00000
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66 8D-1 0.00000 0.00000 0.00000 0.00000 0.02092
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68 8D-2 0.00000 0.00000 -0.01780 0.00000 0.00000
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70 9D+1 1.08016 0.00000 0.00000 0.00000 0.00000
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72 9D+2 0.00000 0.00000 0.00000 0.97425 0.00000
73 9D-2 0.00000 0.00000 0.97425 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.75649 1.77147 1.85611 2.50484 2.51473
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2 2S 0.00000 -0.41408 0.01364 -0.01722 0.00000
3 3S 0.00000 -2.73707 0.61570 0.19315 0.00000
4 4S 0.00000 -0.88089 -0.17735 0.32518 0.00000
5 5S 0.00000 11.86007 10.31711 -2.85653 0.00000
6 6S 0.00000 6.03212 3.44680 -0.25877 0.00000
7 7PX 0.09765 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.04935 0.07873 -0.14077 0.00000
10 8PX -0.59780 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 -1.13543 -3.78973 0.50553 0.00000
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56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PZ 0.00000 -0.00227 0.13390 0.17999 0.00000
58 6PX 2.85073 0.00000 0.00000 0.00000 0.00000
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 6PZ 0.00000 -2.23569 -4.80065 0.88625 0.00000
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62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 7PZ 0.00000 -2.51607 -3.47205 0.51273 0.00000
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65 8D+1 0.02092 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.01098
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.73500 -1.55595 -0.12773 0.00000
70 9D+1 1.73489 0.00000 0.00000 0.00000 0.00000
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72 9D+2 0.00000 0.00000 0.00000 0.00000 -0.07025
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 2.51473 2.56064 2.56064 2.83398 2.83398
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.27929 0.00000 0.56252
8 7PY 0.00000 0.27929 0.00000 0.56252 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.75938 0.00000 2.37294
11 8PY 0.00000 0.75938 0.00000 2.37294 0.00000
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14 9PY 0.00000 -0.82607 0.00000 -1.79466 0.00000
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V V V V V
Eigenvalues -- 2.91281 3.02510 3.02510 3.05656 3.05656
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34 14D-1 0.00000 0.17475 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 -0.76364 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 1.18864 0.00000 0.00000
39 15F-1 0.00000 1.18864 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 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 1.37636
43 15F-3 0.00000 0.00000 0.00000 1.37636 0.00000
44 16F 0 0.81619 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 -0.63258 0.00000 0.00000
46 16F-1 0.00000 -0.63258 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 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 -0.82002
50 16F-3 0.00000 0.00000 0.00000 -0.82002 0.00000
51 2 H 1S 1.11727 0.00000 0.00000 0.00000 0.00000
52 2S -1.63660 0.00000 0.00000 0.00000 0.00000
53 3S -3.17122 0.00000 0.00000 0.00000 0.00000
54 4S -0.26502 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.21700 0.00000 0.00000
56 5PY 0.00000 0.21700 0.00000 0.00000 0.00000
57 5PZ 0.09950 0.00000 0.00000 0.00000 0.00000
58 6PX 0.00000 0.00000 -0.52766 0.00000 0.00000
59 6PY 0.00000 -0.52766 0.00000 0.00000 0.00000
60 6PZ -1.56723 0.00000 0.00000 0.00000 0.00000
61 7PX 0.00000 0.00000 0.01927 0.00000 0.00000
62 7PY 0.00000 0.01927 0.00000 0.00000 0.00000
63 7PZ -1.71618 0.00000 0.00000 0.00000 0.00000
64 8D 0 0.16626 0.00000 0.00000 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.16940 0.00000 0.00000
66 8D-1 0.00000 0.16940 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 -0.95271 0.00000 0.00000 0.00000 0.00000
70 9D+1 0.00000 0.00000 -0.54297 0.00000 0.00000
71 9D-1 0.00000 -0.54297 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 3.06269 3.06269 3.29616 3.61642 3.90552
1 1 Cl 1S 0.00000 0.00000 -0.01601 -0.00564 0.00000
2 2S 0.00000 0.00000 0.10750 -0.43669 0.00000
3 3S 0.00000 0.00000 -0.18784 -0.80488 0.00000
4 4S 0.00000 0.00000 -0.25627 -0.20898 0.00000
5 5S 0.00000 0.00000 -1.05300 14.37534 0.00000
6 6S 0.00000 0.00000 0.22290 3.20428 0.00000
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 0.00000 0.00000 0.11890 -0.79056 0.00000
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 0.00000 0.00000 1.21462 -7.70360 0.00000
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 0.00000 0.00000 -0.37913 2.76525 0.00000
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 0.00000 0.00000 -0.60023 -6.37726 0.00000
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 0.00000 0.00000 0.03897 -0.31261 0.00000
22 12D 0 0.00000 0.00000 0.04922 -0.32579 0.00000
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 0.00000 -0.03922 0.00000 0.00000 0.03564
26 12D-2 -0.03922 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 -0.54625 4.36755 0.00000
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 0.00000 0.09657 0.00000 0.00000 -0.09805
31 13D-2 0.09657 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.66593 1.42484 0.00000
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 0.00000 0.05710 0.00000 0.00000 0.23205
36 14D-2 0.05710 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 1.26944 -0.30779 0.00000
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 0.00000 1.36102 0.00000 0.00000 0.46308
41 15F-2 1.36102 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 -0.99012 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 H 1S 0.00000 0.00000 0.81751 0.67679 0.00000
52 2S 0.00000 0.00000 -0.78183 -11.44265 0.00000
53 3S 0.00000 0.00000 0.90501 -8.96038 0.00000
54 4S 0.00000 0.00000 -0.08122 -0.41100 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 -0.28886 -0.11619 0.00000
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 6PZ 0.00000 0.00000 1.07366 -5.77508 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 7PZ 0.00000 0.00000 0.49853 -3.19413 0.00000
64 8D 0 0.00000 0.00000 0.35880 -0.21383 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 -0.25191 0.00000 0.00000 1.09511
68 8D-2 -0.25191 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.22103 -0.87902 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 -0.17294 0.00000 0.00000 -0.55781
73 9D-2 -0.17294 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 3.90552 4.38480 4.38480 4.48230 4.48230
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 -0.08455 0.01027 0.00000
8 7PY 0.00000 -0.08455 0.00000 0.00000 0.01027
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 -0.90210 0.00197 0.00000
11 8PY 0.00000 -0.90210 0.00000 0.00000 0.00197
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.34885 0.02034 0.00000
14 9PY 0.00000 0.34885 0.00000 0.00000 0.02034
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 -0.63671 1.04175 0.00000
17 10PY 0.00000 -0.63671 0.00000 0.00000 1.04175
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.05903 0.04912 0.00000
20 11PY 0.00000 0.05903 0.00000 0.00000 0.04912
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 -0.05890 0.00000 0.00000 0.15590
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.03564 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 1.02044 -0.04199 0.00000
29 13D-1 0.00000 1.02044 0.00000 0.00000 -0.04199
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 -0.09805 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.32416 -0.72064 0.00000
34 14D-1 0.00000 0.32416 0.00000 0.00000 -0.72064
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.23205 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 -0.14165 -0.86607 0.00000
39 15F-1 0.00000 -0.14165 0.00000 0.00000 -0.86607
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.46308 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
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45 16F+1 0.00000 0.00000 -0.62879 0.62239 0.00000
46 16F-1 0.00000 -0.62879 0.00000 0.00000 0.62239
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 -0.31114 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 -1.11392 0.89786 0.00000
56 5PY 0.00000 -1.11392 0.00000 0.00000 0.89786
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6PX 0.00000 0.00000 2.07387 -0.94853 0.00000
59 6PY 0.00000 2.07387 0.00000 0.00000 -0.94853
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 7PX 0.00000 0.00000 0.19402 -0.79839 0.00000
62 7PY 0.00000 0.19402 0.00000 0.00000 -0.79839
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.88156 0.95403 0.00000
66 8D-1 0.00000 0.88156 0.00000 0.00000 0.95403
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 1.09511 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
70 9D+1 0.00000 0.00000 0.51714 -0.76156 0.00000
71 9D-1 0.00000 0.51714 0.00000 0.00000 -0.76156
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 -0.55781 0.00000 0.00000 0.00000 0.00000
71 72 73
V V V
Eigenvalues -- 4.74695 5.12132 7.46346
1 1 Cl 1S -0.01421 0.00363 0.14251
2 2S -0.60324 -1.12523 3.72807
3 3S -1.10052 -1.33729 7.13000
4 4S 0.53648 1.04148 -4.67440
5 5S -1.91096 10.65805 1.52841
6 6S -1.36706 3.43327 -0.99375
7 7PX 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000
9 7PZ 0.04720 -0.07172 -0.29348
10 8PX 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000
12 8PZ 0.55711 -3.98098 -6.11402
13 9PX 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000
15 9PZ 0.07237 0.30646 1.11177
16 10PX 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000
18 10PZ 0.99518 -5.68586 0.78250
19 11PX 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000
21 11PZ 0.24163 -0.43778 0.31982
22 12D 0 0.13635 0.54517 0.46604
23 12D+1 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000
27 13D 0 0.01578 2.23765 2.55552
28 13D+1 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000
32 14D 0 -0.13534 1.50068 -0.91016
33 14D+1 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000
37 15F 0 -0.64808 -0.30742 -0.89246
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
44 16F 0 0.15362 -0.75242 0.06334
45 16F+1 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000
51 2 H 1S -0.53901 0.90636 0.51072
52 2S 0.80834 -7.96155 -6.08166
53 3S 3.00998 -8.12583 0.70245
54 4S 0.20771 -0.42138 0.09013
55 5PX 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.00000
57 5PZ -1.53163 0.11619 -0.29636
58 6PX 0.00000 0.00000 0.00000
59 6PY 0.00000 0.00000 0.00000
60 6PZ 1.90774 -4.43648 -4.81652
61 7PX 0.00000 0.00000 0.00000
62 7PY 0.00000 0.00000 0.00000
63 7PZ 1.06469 -2.41629 -0.54367
64 8D 0 -0.09721 -1.48070 -1.14041
65 8D+1 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000
69 9D 0 0.78149 -0.22587 -1.33381
70 9D+1 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08508
2 2S -0.29882 1.05233
3 3S 0.05274 -0.19427 0.36230
4 4S -0.01710 0.05655 0.04151 0.01136
5 5S 0.03147 -0.11700 0.23655 0.02836 0.15864
6 6S 0.00098 -0.00372 0.00872 0.00118 0.00657
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 -0.00277 0.01133 -0.02080 -0.00614 -0.01621
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 0.00563 -0.02228 0.04936 0.00912 0.05862
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 0.00318 -0.01171 0.02272 0.00396 0.02804
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 0.00346 -0.01304 0.02471 0.00419 0.02759
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 0.00008 -0.00026 0.00011 0.00000 0.00006
22 12D 0 -0.00001 0.00009 0.00070 -0.00020 -0.00233
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00044 -0.00123 0.00047 -0.00034 -0.00227
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 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00050 0.00180 -0.00264 -0.00033 -0.00221
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 -0.00016 0.00053 -0.00118 -0.00004 0.00012
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 2 H 1S 0.00302 -0.01098 0.02039 0.00106 0.00245
52 2S 0.00166 -0.00647 0.01149 -0.00068 -0.00969
53 3S -0.00110 0.00430 -0.01348 -0.00219 -0.01239
54 4S 0.00007 -0.00025 0.00039 0.00004 0.00026
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PZ 0.00056 -0.00207 0.00391 0.00033 0.00155
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 6PZ 0.00055 -0.00249 0.00555 0.00055 0.00236
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 7PZ -0.00008 0.00024 -0.00160 -0.00013 -0.00018
64 8D 0 0.00019 -0.00073 0.00102 0.00007 0.00037
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68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00008 -0.00043 0.00129 0.00021 0.00114
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00040
7 7PX 0.00000 1.01309
8 7PY 0.00000 0.00000 1.01309
9 7PZ -0.00276 0.00000 0.00000 0.99039
10 8PX 0.00000 -0.14639 0.00000 0.00000 0.29938
11 8PY 0.00000 0.00000 -0.14639 0.00000 0.00000
12 8PZ 0.00691 0.00000 0.00000 -0.10360 0.00000
13 9PX 0.00000 -0.00901 0.00000 0.00000 0.13880
14 9PY 0.00000 0.00000 -0.00901 0.00000 0.00000
15 9PZ 0.00330 0.00000 0.00000 0.01652 0.00000
16 10PX 0.00000 -0.08447 0.00000 0.00000 0.18305
17 10PY 0.00000 0.00000 -0.08447 0.00000 0.00000
18 10PZ 0.00308 0.00000 0.00000 -0.04237 0.00000
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20 11PY 0.00000 0.00000 -0.00493 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 -0.00030 0.00000
22 12D 0 -0.00058 0.00000 0.00000 0.00825 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 -0.00055 0.00000 0.00000 0.01299 0.00000
28 13D+1 0.00000 0.00278 0.00000 0.00000 -0.00337
29 13D-1 0.00000 0.00000 0.00278 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00099 0.00000 0.00000
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37 15F 0 0.00016 0.00000 0.00000 -0.00250 0.00000
38 15F+1 0.00000 -0.00098 0.00000 0.00000 0.00266
39 15F-1 0.00000 0.00000 -0.00098 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 H 1S 0.03082
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Full Mulliken population analysis:
1 2 3 4 5
1 1 Cl 1S 2.17017
2 2S -0.16346 2.10466
3 3S -0.00430 -0.05887 0.72461
4 4S -0.00496 0.08395 0.05735 0.02273
5 5S 0.00247 -0.06186 0.40456 0.03317 0.31729
6 6S 0.00004 -0.00097 0.00959 0.00074 0.01092
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 H 1S 0.00000 -0.00010 0.00560 0.00008 0.00104
52 2S 0.00003 -0.00094 0.00805 -0.00026 -0.00937
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54 4S 0.00000 -0.00003 0.00022 0.00001 0.00026
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60 6PZ 0.00003 -0.00081 0.00531 0.00040 0.00187
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63 7PZ 0.00000 0.00008 -0.00176 -0.00009 -0.00023
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6 7 8 9 10
6 6S 0.00079
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8 7PY 0.00000 0.00000 2.02619
9 7PZ 0.00000 0.00000 0.00000 1.98079
10 8PX 0.00000 -0.04543 0.00000 0.00000 0.59875
11 8PY 0.00000 0.00000 -0.04543 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 -0.03215 0.00000
13 9PX 0.00000 -0.00821 0.00000 0.00000 0.20520
14 9PY 0.00000 0.00000 -0.00821 0.00000 0.00000
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58 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00001
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 16F-1 0.00001
47 16F+2 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY 0.00005 0.00000 0.00000 0.00000 0.00000
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 2 H 1S 0.06163
52 2S 0.06682 0.14769
53 3S 0.00660 0.02321 0.00726
54 4S 0.00000 0.00000 -0.00002 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00017
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00003
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.00007
57 5PZ 0.00000 0.00059
58 6PX 0.00000 0.00000 0.00106
59 6PY 0.00017 0.00000 0.00000 0.00106
60 6PZ 0.00000 0.00045 0.00000 0.00000 0.00097
61 7PX 0.00000 0.00000 0.00033 0.00000 0.00000
62 7PY 0.00003 0.00000 0.00000 0.00033 0.00000
63 7PZ 0.00000 -0.00009 0.00000 0.00000 -0.00034
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 7PX 0.00030
62 7PY 0.00000 0.00030
63 7PZ 0.00000 0.00000 0.00042
64 8D 0 0.00000 0.00000 0.00000 0.00005
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 8D-1 0.00002
67 8D+2 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.00000 0.00006
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006
71 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73
71 9D-1 0.00006
72 9D+2 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Cl 1S 1.99999 0.99999 0.99999 0.00000
2 2S 1.90223 0.95112 0.95112 0.00000
3 3S 1.14113 0.57057 0.57057 0.00000
4 4S 0.19226 0.09613 0.09613 0.00000
5 5S 0.68474 0.34237 0.34237 0.00000
6 6S 0.01576 0.00788 0.00788 0.00000
7 7PX 1.96240 0.98120 0.98120 0.00000
8 7PY 1.96240 0.98120 0.98120 0.00000
9 7PZ 1.95484 0.97742 0.97742 0.00000
10 8PX 1.04098 0.52049 0.52049 0.00000
11 8PY 1.04098 0.52049 0.52049 0.00000
12 8PZ 0.75266 0.37633 0.37633 0.00000
13 9PX 0.39203 0.19601 0.19601 0.00000
14 9PY 0.39203 0.19601 0.19601 0.00000
15 9PZ 0.29162 0.14581 0.14581 0.00000
16 10PX 0.54992 0.27496 0.27496 0.00000
17 10PY 0.54992 0.27496 0.27496 0.00000
18 10PZ 0.29733 0.14866 0.14866 0.00000
19 11PX 0.01456 0.00728 0.00728 0.00000
20 11PY 0.01456 0.00728 0.00728 0.00000
21 11PZ -0.00002 -0.00001 -0.00001 0.00000
22 12D 0 0.01272 0.00636 0.00636 0.00000
23 12D+1 0.00023 0.00011 0.00011 0.00000
24 12D-1 0.00023 0.00011 0.00011 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.02259 0.01129 0.01129 0.00000
28 13D+1 0.00038 0.00019 0.00019 0.00000
29 13D-1 0.00038 0.00019 0.00019 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00368 0.00184 0.00184 0.00000
33 14D+1 0.00016 0.00008 0.00008 0.00000
34 14D-1 0.00016 0.00008 0.00008 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00304 0.00152 0.00152 0.00000
38 15F+1 0.00015 0.00008 0.00008 0.00000
39 15F-1 0.00015 0.00008 0.00008 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00039 0.00020 0.00020 0.00000
45 16F+1 0.00009 0.00005 0.00005 0.00000
46 16F-1 0.00009 0.00005 0.00005 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000
51 2 H 1S 0.22111 0.11055 0.11055 0.00000
52 2S 0.43800 0.21900 0.21900 0.00000
53 3S 0.03676 0.01838 0.01838 0.00000
54 4S 0.00044 0.00022 0.00022 0.00000
55 5PX 0.00158 0.00079 0.00079 0.00000
56 5PY 0.00158 0.00079 0.00079 0.00000
57 5PZ 0.00777 0.00388 0.00388 0.00000
58 6PX 0.01781 0.00890 0.00890 0.00000
59 6PY 0.01781 0.00890 0.00890 0.00000
60 6PZ 0.01710 0.00855 0.00855 0.00000
61 7PX 0.01251 0.00625 0.00625 0.00000
62 7PY 0.01251 0.00625 0.00625 0.00000
63 7PZ -0.00023 -0.00011 -0.00011 0.00000
64 8D 0 0.00129 0.00064 0.00064 0.00000
65 8D+1 0.00102 0.00051 0.00051 0.00000
66 8D-1 0.00102 0.00051 0.00051 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00280 0.00140 0.00140 0.00000
70 9D+1 0.00618 0.00309 0.00309 0.00000
71 9D-1 0.00618 0.00309 0.00309 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Cl 16.810675 0.386108
2 H 0.386108 0.417108
Atomic-Atomic Spin Densities.
1 2
1 Cl 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Cl -0.196784 0.000000
2 H 0.196784 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Cl 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 34.2276
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.2094 Tot= 1.2094
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.1012 YY= -14.1012 ZZ= -10.3598
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.2472 YY= -1.2472 ZZ= 2.4943
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.6819 XYY= 0.0000
XXY= 0.0000 XXZ= -0.0960 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.0960 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.5842 YYYY= -16.5842 ZZZZ= -13.6850 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.5281 XXZZ= -5.8752 YYZZ= -5.8752
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.008023744446D+00 E-N=-1.109807287643D+03 KE= 4.600649717616D+02
Symmetry A1 KE= 3.685764346744D+02
Symmetry A2 KE= 9.351417774152D-51
Symmetry B1 KE= 4.574426854360D+01
Symmetry B2 KE= 4.574426854360D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.851002 137.134599
2 O -10.575631 21.788423
3 O -8.042723 20.615810
4 O -8.040617 20.656707
5 O -8.040617 20.656707
6 O -1.115977 2.808429
7 O -0.623714 1.940956
8 O -0.477026 2.215427
9 O -0.477026 2.215427
10 V 0.029364 0.119905
11 V 0.105852 0.181942
12 V 0.115505 0.235867
13 V 0.115505 0.235867
14 V 0.144284 0.732711
15 V 0.192149 0.488165
16 V 0.239359 0.350631
17 V 0.239359 0.350631
18 V 0.347328 0.778262
19 V 0.349777 0.527207
20 V 0.349777 0.527207
21 V 0.430268 0.823163
22 V 0.436233 0.656715
23 V 0.436233 0.656715
24 V 0.622032 1.212240
25 V 0.629980 1.537697
26 V 0.629980 1.537697
27 V 0.667611 1.573200
28 V 0.854457 1.185329
29 V 0.854457 1.185329
30 V 0.860788 1.039153
31 V 0.860788 1.039153
32 V 0.918587 1.380297
33 V 0.934672 1.603265
34 V 0.934672 1.603265
35 V 0.967873 1.449940
36 V 0.967873 1.449940
37 V 1.087972 2.043324
38 V 1.188804 1.307649
39 V 1.188804 1.307649
40 V 1.292694 1.560143
41 V 1.292694 1.560143
42 V 1.301141 1.999556
43 V 1.373517 1.504738
44 V 1.373517 1.504738
45 V 1.756494 2.354218
46 V 1.756494 2.354218
47 V 1.771468 3.512509
48 V 1.856114 3.473302
49 V 2.504839 4.573670
50 V 2.514730 4.343399
51 V 2.514730 4.343399
52 V 2.560640 5.152465
53 V 2.560640 5.152465
54 V 2.833981 7.405172
55 V 2.833981 7.405172
56 V 2.912811 4.334666
57 V 3.025096 4.261579
58 V 3.025096 4.261579
59 V 3.056557 3.911331
60 V 3.056557 3.911331
61 V 3.062687 3.893304
62 V 3.062687 3.893304
63 V 3.296161 4.566501
64 V 3.616421 8.981672
65 V 3.905522 4.302478
66 V 3.905522 4.302478
67 V 4.384795 4.937228
68 V 4.384795 4.937228
69 V 4.482302 5.176964
70 V 4.482302 5.176964
71 V 4.746951 5.962999
72 V 5.121319 7.914309
73 V 7.463458 15.050414
Total kinetic energy from orbitals= 4.600649717616D+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 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1H1\LOOS\05-Apr-201
9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367
324\\Version=ES64L-G09RevD.01\State=1-SG\HF=-460.1074656\MP2=-460.3150
819\MP3=-460.3354246\PUHF=-460.1074656\PMP2-0=-460.3150819\MP4SDQ=-460
.3350373\CCSD=-460.3346954\CCSD(T)=-460.3432275\RMSD=5.542e-09\PG=C*V
[C*(H1Cl1)]\\@
A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT.
-- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY
Job cpu time: 0 days 1 hours 7 minutes 9.3 seconds.
File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 07:35:00 2019.
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