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srDFT_G2/G09/Small_core/Molecules/vtz/HCl.out
Emmanuel Giner afbbf3f1bc added Small core data CC
2019-03-28 00:25:00 +01:00

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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/41754/Gau-580.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 581.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 19:24:32 2019, MaxMem= 0 cpu: 0.0
(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 Wed Mar 27 19:24:32 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 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 Wed Mar 27 19:24:32 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 13 primitive shells out of 68 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 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.134766159317
0.1022000000D+01 0.1000000000D+01
Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.134766159317
0.1301000000D+00 0.1000000000D+01
Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.134766159317
0.1046000000D+01 0.1000000000D+01
Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.134766159317
0.3440000000D+00 0.1000000000D+01
Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.134766159317
0.7060000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 3 bf 35 - 35 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 14 S 1 bf 36 - 36 0.000000000000 0.000000000000 -2.291024708397
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 0.000000000000 -2.291024708397
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.291024708397
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -2.291024708397
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -2.291024708397
0.1057000000D+01 0.1000000000D+01
There are 26 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
There are 12 symmetry adapted cartesian basis functions of B2 symmetry.
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 11 symmetry adapted basis functions of B2 symmetry.
48 basis functions, 111 primitive gaussians, 54 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 Wed Mar 27 19:24:32 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 48 RedAO= T EigKep= 8.18D-03 NBF= 22 4 11 11
NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 11 11
Leave Link 302 at Wed Mar 27 19:24:32 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 19:24:32 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 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= -459.666455343859
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) (PI) (PI) (DLTA) (DLTA)
(SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI)
(PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
(PI) (PI) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 19:24:33 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2702926.
IVT= 28082 IEndB= 28082 NGot= 33554432 MDV= 33157845
LenX= 33157845 LenY= 33154488
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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -460.085819237677
DIIS: error= 7.52D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -460.085819237677 IErMin= 1 ErrMin= 7.52D-02
ErrMax= 7.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01
IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.600 Goal= None Shift= 0.000
GapD= 0.600 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.79D-03 MaxDP=5.95D-02 OVMax= 2.34D-02
Cycle 2 Pass 1 IDiag 1:
E= -460.106300096956 Delta-E= -0.020480859279 Rises=F Damp=F
DIIS: error= 2.18D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -460.106300096956 IErMin= 2 ErrMin= 2.18D-03
ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.21D-01
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02
Coeff-Com: -0.156D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.152D-01 0.102D+01
Gap= 0.600 Goal= None Shift= 0.000
RMSDP=4.62D-04 MaxDP=8.60D-03 DE=-2.05D-02 OVMax= 6.79D-03
Cycle 3 Pass 1 IDiag 1:
E= -460.106642146807 Delta-E= -0.000342049852 Rises=F Damp=F
DIIS: error= 8.67D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -460.106642146807 IErMin= 3 ErrMin= 8.67D-04
ErrMax= 8.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.84D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.67D-03
Coeff-Com: -0.715D-03-0.387D-01 0.104D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.709D-03-0.383D-01 0.104D+01
Gap= 0.597 Goal= None Shift= 0.000
RMSDP=9.07D-05 MaxDP=1.25D-03 DE=-3.42D-04 OVMax= 3.21D-03
Cycle 4 Pass 1 IDiag 1:
E= -460.106675548213 Delta-E= -0.000033401406 Rises=F Damp=F
DIIS: error= 3.14D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -460.106675548213 IErMin= 4 ErrMin= 3.14D-04
ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 2.26D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03
Coeff-Com: -0.329D-03-0.623D-01 0.145D+00 0.917D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.328D-03-0.622D-01 0.145D+00 0.917D+00
Gap= 0.598 Goal= None Shift= 0.000
RMSDP=3.24D-05 MaxDP=4.12D-04 DE=-3.34D-05 OVMax= 7.87D-04
Cycle 5 Pass 1 IDiag 1:
E= -460.106680578550 Delta-E= -0.000005030337 Rises=F Damp=F
DIIS: error= 1.10D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -460.106680578550 IErMin= 5 ErrMin= 1.10D-04
ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 2.97D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
Coeff-Com: 0.513D-03 0.116D-01-0.969D-01-0.307D+00 0.139D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.513D-03 0.116D-01-0.968D-01-0.307D+00 0.139D+01
Gap= 0.598 Goal= None Shift= 0.000
RMSDP=1.60D-05 MaxDP=2.06D-04 DE=-5.03D-06 OVMax= 6.02D-04
Cycle 6 Pass 1 IDiag 1:
E= -460.106681294332 Delta-E= -0.000000715782 Rises=F Damp=F
DIIS: error= 1.31D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -460.106681294332 IErMin= 6 ErrMin= 1.31D-05
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 2.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.542D-04-0.805D-03 0.134D-01 0.178D-01-0.193D+00 0.116D+01
Coeff: -0.542D-04-0.805D-03 0.134D-01 0.178D-01-0.193D+00 0.116D+01
Gap= 0.598 Goal= None Shift= 0.000
RMSDP=1.91D-06 MaxDP=2.35D-05 DE=-7.16D-07 OVMax= 4.65D-05
Cycle 7 Pass 1 IDiag 1:
E= -460.106681303499 Delta-E= -0.000000009168 Rises=F Damp=F
DIIS: error= 2.94D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -460.106681303499 IErMin= 7 ErrMin= 2.94D-06
ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 4.22D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.351D-04-0.623D-03 0.618D-02 0.163D-01-0.885D-01 0.877D-01
Coeff-Com: 0.979D+00
Coeff: -0.351D-04-0.623D-03 0.618D-02 0.163D-01-0.885D-01 0.877D-01
Coeff: 0.979D+00
Gap= 0.598 Goal= None Shift= 0.000
RMSDP=4.18D-07 MaxDP=5.66D-06 DE=-9.17D-09 OVMax= 1.14D-05
Cycle 8 Pass 1 IDiag 1:
E= -460.106681303813 Delta-E= -0.000000000314 Rises=F Damp=F
DIIS: error= 3.09D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -460.106681303813 IErMin= 8 ErrMin= 3.09D-07
ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 1.78D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.457D-05 0.810D-04-0.945D-03-0.199D-02 0.131D-01-0.382D-01
Coeff-Com: -0.689D-01 0.110D+01
Coeff: 0.457D-05 0.810D-04-0.945D-03-0.199D-02 0.131D-01-0.382D-01
Coeff: -0.689D-01 0.110D+01
Gap= 0.598 Goal= None Shift= 0.000
RMSDP=4.13D-08 MaxDP=5.98D-07 DE=-3.14D-10 OVMax= 9.24D-07
Cycle 9 Pass 1 IDiag 1:
E= -460.106681303817 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 3.92D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -460.106681303817 IErMin= 9 ErrMin= 3.92D-08
ErrMax= 3.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 2.26D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.911D-06-0.153D-04 0.182D-03 0.412D-03-0.267D-02 0.914D-02
Coeff-Com: 0.948D-02-0.297D+00 0.128D+01
Coeff: -0.911D-06-0.153D-04 0.182D-03 0.412D-03-0.267D-02 0.914D-02
Coeff: 0.948D-02-0.297D+00 0.128D+01
Gap= 0.598 Goal= None Shift= 0.000
RMSDP=6.21D-09 MaxDP=8.33D-08 DE=-4.09D-12 OVMax= 1.74D-07
SCF Done: E(ROHF) = -460.106681304 A.U. after 9 cycles
NFock= 9 Conv=0.62D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.600984695133D+02 PE=-1.109892258564D+03 EE= 1.826790840029D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 19:24:33 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 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= 1.03D-01 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 5.19D-06
Largest core mixing into a valence orbital is 2.25D-06
Largest valence mixing into a core orbital is 5.19D-06
Largest core mixing into a valence orbital is 2.25D-06
Range of M.O.s used for correlation: 2 48
NBasis= 48 NAE= 9 NBE= 9 NFC= 1 NFV= 0
NROrb= 47 NOA= 8 NOB= 8 NVA= 39 NVB= 39
Singles contribution to E2= -0.1118354610D-14
Leave Link 801 at Wed Mar 27 19:24:34 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 8 LenV= 33272179
LASXX= 92914 LTotXX= 92914 LenRXX= 92914
LTotAB= 103540 MaxLAS= 558360 LenRXY= 558360
NonZer= 598968 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2093066
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 8 LenV= 33272179
LASXX= 92914 LTotXX= 92914 LenRXX= 558360
LTotAB= 71212 MaxLAS= 558360 LenRXY= 71212
NonZer= 598968 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2071364
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 8.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.9206446492D-02 E2= -0.2876974536D-01
alpha-beta T2 = 0.5418848614D-01 E2= -0.1784672002D+00
beta-beta T2 = 0.9206446492D-02 E2= -0.2876974536D-01
ANorm= 0.1035664704D+01
E2 = -0.2360066910D+00 EUMP2 = -0.46034268799477D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.46010668130D+03 E(PMP2)= -0.46034268799D+03
Leave Link 804 at Wed Mar 27 19:24:35 2019, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2637454.
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= 1176 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= 184
NAB= 64 NAA= 28 NBB= 28.
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
MP4(R+Q)= 0.24251676D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 4.1650714D-02 conv= 1.00D-05.
RLE energy= -0.2305936047
E3= -0.18711520D-01 EROMP3= -0.46036139951D+03
E4(SDQ)= 0.13152109D-03 ROMP4(SDQ)= -0.46036126799D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.23046653 E(Corr)= -460.33714784
NORM(A)= 0.10336035D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.9342841D-01 conv= 1.00D-05.
RLE energy= -0.2353183714
DE(Corr)= -0.24890803 E(CORR)= -460.35558933 Delta=-1.84D-02
NORM(A)= 0.10352550D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.5363435D-01 conv= 1.00D-05.
RLE energy= -0.2504773172
DE(Corr)= -0.24997881 E(CORR)= -460.35666012 Delta=-1.07D-03
NORM(A)= 0.10413720D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.4507019D-02 conv= 1.00D-05.
RLE energy= -0.2532424323
DE(Corr)= -0.25329668 E(CORR)= -460.35997798 Delta=-3.32D-03
NORM(A)= 0.10427867D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 8.4860283D-03 conv= 1.00D-05.
RLE energy= -0.2538355114
DE(Corr)= -0.25403494 E(CORR)= -460.36071624 Delta=-7.38D-04
NORM(A)= 0.10430937D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.5917332D-03 conv= 1.00D-05.
RLE energy= -0.2542691379
DE(Corr)= -0.25416935 E(CORR)= -460.36085065 Delta=-1.34D-04
NORM(A)= 0.10433019D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.1005527D-04 conv= 1.00D-05.
RLE energy= -0.2542661738
DE(Corr)= -0.25426715 E(CORR)= -460.36094846 Delta=-9.78D-05
NORM(A)= 0.10433006D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 2.0274704D-05 conv= 1.00D-05.
RLE energy= -0.2542667128
DE(Corr)= -0.25426656 E(CORR)= -460.36094786 Delta= 5.94D-07
NORM(A)= 0.10433009D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 4.9003317D-06 conv= 1.00D-05.
RLE energy= -0.2542666637
DE(Corr)= -0.25426666 E(CORR)= -460.36094797 Delta=-1.03D-07
NORM(A)= 0.10433009D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.2196078D-06 conv= 1.00D-05.
RLE energy= -0.2542666743
DE(Corr)= -0.25426667 E(CORR)= -460.36094798 Delta=-1.11D-08
NORM(A)= 0.10433009D+01
CI/CC converged in 10 iterations to DelEn=-1.11D-08 Conv= 1.00D-07 ErrA1= 1.22D-06 Conv= 1.00D-05
Largest amplitude= 4.34D-02
Time for triples= 17.51 seconds.
T4(CCSD)= -0.84336490D-02
T5(CCSD)= 0.62034149D-04
CCSD(T)= -0.46036931959D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 19:27:21 2019, MaxMem= 33554432 cpu: 20.7
(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) (PI) (PI) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI)
(PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
(PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -104.84633 -10.57211 -8.03918 -8.03703 -8.03703
Alpha occ. eigenvalues -- -1.11392 -0.62183 -0.47518 -0.47518
Alpha virt. eigenvalues -- 0.12307 0.32866 0.49075 0.49075 0.49639
Alpha virt. eigenvalues -- 0.56568 0.56568 0.65852 0.65852 0.72483
Alpha virt. eigenvalues -- 0.94672 1.07357 1.07357 1.49116 2.15843
Alpha virt. eigenvalues -- 2.19595 2.19595 2.23664 2.23664 2.33950
Alpha virt. eigenvalues -- 2.33950 2.40818 2.40818 2.43490 2.54433
Alpha virt. eigenvalues -- 2.54433 2.59872 2.59872 2.74138 3.20806
Alpha virt. eigenvalues -- 3.57462 3.57462 3.94881 3.94881 4.30429
Alpha virt. eigenvalues -- 4.39414 4.39414 4.72951 6.25195
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.84633 -10.57211 -8.03918 -8.03703 -8.03703
1 1 Cl 1S 0.99953 -0.28119 -0.00120 0.00000 0.00000
2 2S 0.00197 0.97854 0.00529 0.00000 0.00000
3 3S 0.00018 -0.00744 0.00035 0.00000 0.00000
4 4S -0.00042 0.07964 -0.00131 0.00000 0.00000
5 5S -0.00002 0.00235 0.00130 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.97339 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.97339
8 6PZ -0.00006 -0.00360 0.97214 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.00516 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00516
11 7PZ -0.00010 0.00086 -0.00752 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.05740 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.05740
14 8PZ 0.00006 -0.00128 0.06041 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00159 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00159
17 9PZ 0.00000 -0.00019 0.00141 0.00000 0.00000
18 10D 0 0.00001 0.00063 -0.00089 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.00052 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00052
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00004 -0.00061 0.00126 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00030 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00030
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00001 -0.00003 0.00011 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00013 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00013
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00027 -0.00039 0.00000 0.00000
36 2S -0.00009 0.00080 -0.00242 0.00000 0.00000
37 3S 0.00001 -0.00043 0.00022 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00004 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00004
40 4PZ -0.00001 0.00003 0.00023 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00011
43 5PZ -0.00005 0.00032 -0.00141 0.00000 0.00000
44 6D 0 -0.00001 -0.00018 0.00040 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 -0.00005 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00005
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O V
Eigenvalues -- -1.11392 -0.62183 -0.47518 -0.47518 0.12307
1 1 Cl 1S 0.07993 0.02326 0.00000 0.00000 -0.01957
2 2S -0.29589 -0.09078 0.00000 0.00000 0.12190
3 3S 0.57479 0.17426 0.00000 0.00000 -0.06895
4 4S 0.06484 0.02855 0.00000 0.00000 -0.01636
5 5S 0.34606 0.23079 0.00000 0.00000 -1.22361
6 6PX 0.00000 0.00000 0.00000 -0.25697 0.00000
7 6PY 0.00000 0.00000 -0.25697 0.00000 0.00000
8 6PZ 0.03022 -0.21250 0.00000 0.00000 -0.10262
9 7PX 0.00000 0.00000 0.00000 0.54268 0.00000
10 7PY 0.00000 0.00000 0.54268 0.00000 0.00000
11 7PZ -0.04689 0.41104 0.00000 0.00000 0.29392
12 8PX 0.00000 0.00000 0.00000 0.25603 0.00000
13 8PY 0.00000 0.00000 0.25603 0.00000 0.00000
14 8PZ -0.02374 0.20312 0.00000 0.00000 0.10167
15 9PX 0.00000 0.00000 0.00000 0.35754 0.00000
16 9PY 0.00000 0.00000 0.35754 0.00000 0.00000
17 9PZ -0.00584 0.17839 0.00000 0.00000 0.92991
18 10D 0 0.01503 -0.04070 0.00000 0.00000 0.03472
19 10D+1 0.00000 0.00000 0.00000 -0.00539 0.00000
20 10D-1 0.00000 0.00000 -0.00539 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00933 -0.03687 0.00000 0.00000 -0.07233
24 11D+1 0.00000 0.00000 0.00000 -0.01112 0.00000
25 11D-1 0.00000 0.00000 -0.01112 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00640 0.01140 0.00000 0.00000 0.01801
29 12F+1 0.00000 0.00000 0.00000 0.00596 0.00000
30 12F-1 0.00000 0.00000 0.00596 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.08443 -0.15231 0.00000 0.00000 0.07096
36 2S 0.10290 -0.27594 0.00000 0.00000 0.26281
37 3S 0.01182 -0.07300 0.00000 0.00000 1.79640
38 4PX 0.00000 0.00000 0.00000 0.00569 0.00000
39 4PY 0.00000 0.00000 0.00569 0.00000 0.00000
40 4PZ 0.01110 -0.01308 0.00000 0.00000 -0.01872
41 5PX 0.00000 0.00000 0.00000 0.02464 0.00000
42 5PY 0.00000 0.00000 0.02464 0.00000 0.00000
43 5PZ 0.01657 -0.02584 0.00000 0.00000 0.15704
44 6D 0 0.00315 -0.00470 0.00000 0.00000 0.01333
45 6D+1 0.00000 0.00000 0.00000 0.00336 0.00000
46 6D-1 0.00000 0.00000 0.00336 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.32866 0.49075 0.49075 0.49639 0.56568
1 1 Cl 1S -0.00385 0.00000 0.00000 -0.02306 0.00000
2 2S 0.03776 0.00000 0.00000 -0.02711 0.00000
3 3S 0.01276 0.00000 0.00000 -0.38656 0.00000
4 4S 0.00195 0.00000 0.00000 0.04279 0.00000
5 5S -0.06633 0.00000 0.00000 -0.51576 0.00000
6 6PX 0.00000 0.14040 0.00000 0.00000 -0.01718
7 6PY 0.00000 0.00000 0.14040 0.00000 0.00000
8 6PZ -0.04329 0.00000 0.00000 0.16359 0.00000
9 7PX 0.00000 -1.14421 0.00000 0.00000 0.07711
10 7PY 0.00000 0.00000 -1.14421 0.00000 0.00000
11 7PZ 0.00752 0.00000 0.00000 -0.80980 0.00000
12 8PX 0.00000 -0.04336 0.00000 0.00000 0.01416
13 8PY 0.00000 0.00000 -0.04336 0.00000 0.00000
14 8PZ 0.05253 0.00000 0.00000 -0.11087 0.00000
15 9PX 0.00000 1.39263 0.00000 0.00000 0.14222
16 9PY 0.00000 0.00000 1.39263 0.00000 0.00000
17 9PZ 0.65423 0.00000 0.00000 1.73625 0.00000
18 10D 0 0.11842 0.00000 0.00000 -0.00355 0.00000
19 10D+1 0.00000 0.01051 0.00000 0.00000 0.15303
20 10D-1 0.00000 0.00000 0.01051 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.17804 0.00000 0.00000 -0.37624 0.00000
24 11D+1 0.00000 -0.01536 0.00000 0.00000 0.60935
25 11D-1 0.00000 0.00000 -0.01536 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00620 0.00000 0.00000 0.04260 0.00000
29 12F+1 0.00000 0.00018 0.00000 0.00000 0.00506
30 12F-1 0.00000 0.00000 0.00018 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.11270 0.00000 0.00000 -0.07847 0.00000
36 2S 1.18179 0.00000 0.00000 0.28088 0.00000
37 3S -0.91333 0.00000 0.00000 0.99732 0.00000
38 4PX 0.00000 0.00475 0.00000 0.00000 0.03531
39 4PY 0.00000 0.00000 0.00475 0.00000 0.00000
40 4PZ 0.02295 0.00000 0.00000 -0.01940 0.00000
41 5PX 0.00000 -0.04313 0.00000 0.00000 -0.48173
42 5PY 0.00000 0.00000 -0.04313 0.00000 0.00000
43 5PZ -0.05837 0.00000 0.00000 0.45812 0.00000
44 6D 0 -0.00040 0.00000 0.00000 0.01574 0.00000
45 6D+1 0.00000 -0.00207 0.00000 0.00000 0.00353
46 6D-1 0.00000 0.00000 -0.00207 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.56568 0.65852 0.65852 0.72483 0.94672
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.08836 0.03728
2 2S 0.00000 0.00000 0.00000 -0.15822 0.11900
3 3S 0.00000 0.00000 0.00000 -1.66407 0.81277
4 4S 0.00000 0.00000 0.00000 -0.18627 0.10478
5 5S 0.00000 0.00000 0.00000 3.97593 -1.80583
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.01718 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.08767 0.00232
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.07711 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.63805 0.16088
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.01416 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.20296 -0.03625
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.14222 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 -1.29725 1.08051
18 10D 0 0.00000 0.00000 0.00000 -0.05742 -0.16678
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.15303 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.16318 0.00000 0.00000
22 10D-2 0.00000 0.16318 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.42521 -1.17069
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.60935 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.89277 0.00000 0.00000
27 11D-2 0.00000 0.89277 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 -0.13796 0.05261
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00506 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 -0.00770 0.00000 0.00000
32 12F-2 0.00000 -0.00770 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 0.00000 0.11196 -0.04924
36 2S 0.00000 0.00000 0.00000 -0.97850 1.87427
37 3S 0.00000 0.00000 0.00000 -1.87966 0.08600
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.03531 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00000 0.00000 0.00000 0.00155 0.05236
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.48173 0.00000 0.00000 0.00000 0.00000
43 5PZ 0.00000 0.00000 0.00000 -1.13062 -0.04737
44 6D 0 0.00000 0.00000 0.00000 -0.10368 0.06003
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00353 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00872 0.00000 0.00000
48 6D-2 0.00000 0.00872 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.07357 1.07357 1.49116 2.15843 2.19595
1 1 Cl 1S 0.00000 0.00000 -0.03117 -0.00779 0.00000
2 2S 0.00000 0.00000 -0.02534 0.00149 0.00000
3 3S 0.00000 0.00000 -0.51472 -0.14831 0.00000
4 4S 0.00000 0.00000 0.18977 -0.02974 0.00000
5 5S 0.00000 0.00000 -3.66089 -0.71613 0.00000
6 6PX 0.00000 0.01925 0.00000 0.00000 -0.00672
7 6PY 0.01925 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.06800 -0.08806 0.00000
9 7PX 0.00000 -0.13060 0.00000 0.00000 0.06524
10 7PY -0.13060 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 2.64617 0.28031 0.00000
12 8PX 0.00000 -0.01133 0.00000 0.00000 -0.00039
13 8PY -0.01133 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.04737 0.27497 0.00000
15 9PX 0.00000 -0.39788 0.00000 0.00000 0.01536
16 9PY -0.39788 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 1.39223 0.37635 0.00000
18 10D 0 0.00000 0.00000 -0.00361 -0.85950 0.00000
19 10D+1 0.00000 0.11617 0.00000 0.00000 1.09095
20 10D-1 0.11617 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -2.00030 0.33005 0.00000
24 11D+1 0.00000 0.88885 0.00000 0.00000 -0.89251
25 11D-1 0.88885 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.11657 0.49961 0.00000
29 12F+1 0.00000 0.00333 0.00000 0.00000 -0.34451
30 12F-1 0.00333 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 0.15147 -0.54429 0.00000
36 2S 0.00000 0.00000 3.73176 1.33253 0.00000
37 3S 0.00000 0.00000 1.35810 0.05173 0.00000
38 4PX 0.00000 -0.09988 0.00000 0.00000 -0.10825
39 4PY -0.09988 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00000 0.00000 -0.11166 -0.20153 0.00000
41 5PX 0.00000 1.29584 0.00000 0.00000 -0.09258
42 5PY 1.29584 0.00000 0.00000 0.00000 0.00000
43 5PZ 0.00000 0.00000 3.21426 0.86700 0.00000
44 6D 0 0.00000 0.00000 0.15296 -0.03907 0.00000
45 6D+1 0.00000 0.01815 0.00000 0.00000 -0.15864
46 6D-1 0.01815 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.19595 2.23664 2.23664 2.33950 2.33950
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 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.00672 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.06524 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -0.00039 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.01536 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 1.09095 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 1.23446 0.00000 -0.04152 0.00000
22 10D-2 0.00000 0.00000 1.23446 0.00000 -0.04152
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 -0.89251 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 -0.86438 0.00000 0.06466 0.00000
27 11D-2 0.00000 0.00000 -0.86438 0.00000 0.06466
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 -0.34451 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.01859 0.00000 0.94303 0.00000
32 12F-2 0.00000 0.00000 0.01859 0.00000 0.94303
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.10825 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.09258 0.00000 0.00000 0.00000 0.00000
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.15864 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 -0.02378 0.00000 -0.19921 0.00000
48 6D-2 0.00000 0.00000 -0.02378 0.00000 -0.19921
31 32 33 34 35
V V V V V
Eigenvalues -- 2.40818 2.40818 2.43490 2.54433 2.54433
1 1 Cl 1S 0.00000 0.00000 -0.00590 0.00000 0.00000
2 2S 0.00000 0.00000 -0.02862 0.00000 0.00000
3 3S 0.00000 0.00000 -0.11222 0.00000 0.00000
4 4S 0.00000 0.00000 0.17259 0.00000 0.00000
5 5S 0.00000 0.00000 -1.94915 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.55392 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.55392
8 6PZ 0.00000 0.00000 -0.18814 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 1.70645 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 1.70645
11 7PZ 0.00000 0.00000 0.56498 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -1.67222 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.67222
14 8PZ 0.00000 0.00000 0.49782 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.69992 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.69992
17 9PZ 0.00000 0.00000 1.27203 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.85398 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.27916 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.27916
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -1.65980 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.29656 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.29656
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.60119 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.45688 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.45688
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 1.00000 0.00000 0.00000 0.00000
34 12F-3 1.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 -0.77858 0.00000 0.00000
36 2S 0.00000 0.00000 3.23027 0.00000 0.00000
37 3S 0.00000 0.00000 0.18977 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 -0.03175 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 -0.03175
40 4PZ 0.00000 0.00000 0.11865 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 0.22393 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00000 0.22393
43 5PZ 0.00000 0.00000 1.09522 0.00000 0.00000
44 6D 0 0.00000 0.00000 0.09043 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 -0.03781 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03781
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 2.59872 2.59872 2.74138 3.20806 3.57462
1 1 Cl 1S 0.00000 0.00000 -0.02498 -0.01741 0.00000
2 2S 0.00000 0.00000 0.12610 0.31740 0.00000
3 3S 0.00000 0.00000 -0.27706 0.10561 0.00000
4 4S 0.00000 0.00000 -0.14937 -0.30152 0.00000
5 5S 0.00000 0.00000 -1.98328 -3.05682 0.00000
6 6PX 0.31539 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.31539 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.50848 0.42581 0.00000
9 7PX 1.00022 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 1.00022 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 3.32031 3.42506 0.00000
12 8PX -0.95637 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.95637 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -1.63063 -1.44234 0.00000
15 9PX -0.15955 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.15955 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.24939 0.70326 0.00000
18 10D 0 0.00000 0.00000 -0.00127 0.22061 0.00000
19 10D+1 0.55205 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.55205 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.07071
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -1.18355 -1.84773 0.00000
24 11D+1 -0.64934 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.64934 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.18061
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.03177 1.05247 0.00000
29 12F+1 0.78309 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.78309 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.38458
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 -1.10845 0.60462 0.00000
36 2S 0.00000 0.00000 3.91878 2.99260 0.00000
37 3S 0.00000 0.00000 -0.09548 0.87117 0.00000
38 4PX 0.14711 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 0.14711 0.00000 0.00000 0.00000
40 4PZ 0.00000 0.00000 0.11918 -0.17823 0.00000
41 5PX -0.62320 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 -0.62320 0.00000 0.00000 0.00000
43 5PZ 0.00000 0.00000 1.76830 2.29030 0.00000
44 6D 0 0.00000 0.00000 0.10153 0.46935 0.00000
45 6D+1 0.09088 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.09088 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 1.00814
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 3.57462 3.94881 3.94881 4.30429 4.39414
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000
2 2S 0.00000 0.00000 0.00000 -1.42037 0.00000
3 3S 0.00000 0.00000 0.00000 -1.77346 0.00000
4 4S 0.00000 0.00000 0.00000 1.88193 0.00000
5 5S 0.00000 0.00000 0.00000 0.72835 0.00000
6 6PX 0.00000 0.00000 -0.02945 0.00000 -0.05216
7 6PY 0.00000 -0.02945 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.06000 0.00000
9 7PX 0.00000 0.00000 -0.08151 0.00000 -0.64608
10 7PY 0.00000 -0.08151 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.10010 0.00000
12 8PX 0.00000 0.00000 0.10730 0.00000 0.25979
13 8PY 0.00000 0.10730 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.03703 0.00000
15 9PX 0.00000 0.00000 0.19804 0.00000 -0.02671
16 9PY 0.00000 0.19804 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 -0.05339 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.23976 0.00000
19 10D+1 0.00000 0.00000 0.06182 0.00000 0.11237
20 10D-1 0.00000 0.06182 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.07071 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.17267 0.00000
24 11D+1 0.00000 0.00000 -0.15251 0.00000 0.63192
25 11D-1 0.00000 -0.15251 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 -0.18061 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 -0.46089 0.00000
29 12F+1 0.00000 0.00000 -0.18038 0.00000 -0.77889
30 12F-1 0.00000 -0.18038 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.38458 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 0.00000 -0.26445 0.00000
36 2S 0.00000 0.00000 0.00000 -0.07985 0.00000
37 3S 0.00000 0.00000 0.00000 0.04309 0.00000
38 4PX 0.00000 0.00000 1.28991 0.00000 -0.01964
39 4PY 0.00000 1.28991 0.00000 0.00000 0.00000
40 4PZ 0.00000 0.00000 0.00000 -1.16176 0.00000
41 5PX 0.00000 0.00000 -0.81853 0.00000 0.74972
42 5PY 0.00000 -0.81853 0.00000 0.00000 0.00000
43 5PZ 0.00000 0.00000 0.00000 0.68396 0.00000
44 6D 0 0.00000 0.00000 0.00000 -0.15058 0.00000
45 6D+1 0.00000 0.00000 -0.06588 0.00000 1.27407
46 6D-1 0.00000 -0.06588 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 1.00814 0.00000 0.00000 0.00000 0.00000
46 47 48
V V V
Eigenvalues -- 4.39414 4.72951 6.25195
1 1 Cl 1S 0.00000 -0.02249 -0.08302
2 2S 0.00000 0.81540 -2.63911
3 3S 0.00000 0.48036 -4.63660
4 4S 0.00000 -1.30488 3.73036
5 5S 0.00000 -1.47622 -1.49688
6 6PX 0.00000 0.00000 0.00000
7 6PY -0.05216 0.00000 0.00000
8 6PZ 0.00000 -0.15020 0.17502
9 7PX 0.00000 0.00000 0.00000
10 7PY -0.64608 0.00000 0.00000
11 7PZ 0.00000 0.65823 4.34378
12 8PX 0.00000 0.00000 0.00000
13 8PY 0.25979 0.00000 0.00000
14 8PZ 0.00000 0.57831 -0.78786
15 9PX 0.00000 0.00000 0.00000
16 9PY -0.02671 0.00000 0.00000
17 9PZ 0.00000 0.45147 0.60524
18 10D 0 0.00000 -0.43215 -0.51773
19 10D+1 0.00000 0.00000 0.00000
20 10D-1 0.11237 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.16734 -2.05692
24 11D+1 0.00000 0.00000 0.00000
25 11D-1 0.63192 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.13893 0.97025
29 12F+1 0.00000 0.00000 0.00000
30 12F-1 -0.77889 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.60000 -0.29209
36 2S 0.00000 1.61876 5.39509
37 3S 0.00000 0.50509 0.03161
38 4PX 0.00000 0.00000 0.00000
39 4PY -0.01964 0.00000 0.00000
40 4PZ 0.00000 -0.58318 0.75901
41 5PX 0.00000 0.00000 0.00000
42 5PY 0.74972 0.00000 0.00000
43 5PZ 0.00000 1.60472 3.13356
44 6D 0 0.00000 1.10824 1.28906
45 6D+1 0.00000 0.00000 0.00000
46 6D-1 1.27407 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08506
2 2S -0.29895 1.05336
3 3S 0.05227 -0.19317 0.36080
4 4S -0.01697 0.05615 0.04165 0.01137
5 5S 0.03234 -0.12104 0.23911 0.02922 0.17303
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00275 0.01196 -0.01929 -0.00567 -0.03733
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00548 -0.02264 0.04466 0.00877 0.07863
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00317 -0.01235 0.02178 0.00408 0.03874
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00373 -0.01464 0.02773 0.00470 0.03915
18 10D 0 0.00008 -0.00014 0.00154 -0.00014 -0.00419
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00010 -0.00001 -0.00106 -0.00050 -0.00528
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00025 0.00083 -0.00169 -0.00009 0.00042
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00313 -0.01089 0.02199 0.00115 -0.00593
36 2S 0.00150 -0.00462 0.01105 -0.00114 -0.02808
37 3S -0.00062 0.00271 -0.00592 -0.00135 -0.01276
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00057 -0.00207 0.00410 0.00035 0.00082
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 5PZ 0.00058 -0.00225 0.00502 0.00036 -0.00023
44 6D 0 0.00019 -0.00068 0.00099 0.00006 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.01353
7 6PY 0.00000 1.01353
8 6PZ 0.00000 0.00000 0.99113
9 7PX -0.14447 0.00000 0.00000 0.29453
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26 27 28 29 30
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34 12F-3 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 0.00000 0.00000 0.00000 0.05072
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36 2S 0.08674
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46 47 48
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Beta Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08506
2 2S -0.29895 1.05336
3 3S 0.05227 -0.19317 0.36080
4 4S -0.01697 0.05615 0.04165 0.01137
5 5S 0.03234 -0.12104 0.23911 0.02922 0.17303
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14 8PZ 0.00317 -0.01235 0.02178 0.00408 0.03874
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36 2S 0.00000 0.00000 0.05939 0.00000 0.00000
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38 4PX -0.00142 0.00000 0.00000 0.00309 0.00000
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37 3S -0.03056 0.00000 0.00000 -0.01510 0.00000
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43 5PZ -0.01139 0.00000 0.00000 -0.00573 0.00000
44 6D 0 -0.00208 0.00000 0.00000 -0.00101 0.00000
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47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.12784
17 9PZ 0.00000 0.03186
18 10D 0 0.00000 -0.00735 0.00188
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12F 0 0.00000 0.00207 -0.00056 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.02766 0.00747 0.00000 0.00000
36 2S 0.00000 -0.04983 0.01278 0.00000 0.00000
37 3S 0.00000 -0.01309 0.00315 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000
39 4PY 0.00203 0.00000 0.00000 0.00000 -0.00003
40 4PZ 0.00000 -0.00240 0.00070 0.00000 0.00000
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43 5PZ 0.00000 -0.00471 0.00130 0.00000 0.00000
44 6D 0 0.00000 -0.00086 0.00024 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
46 6D-1 0.00120 0.00000 0.00000 0.00000 -0.00002
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00145
24 11D+1 0.00000 0.00000 0.00000 0.00012
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.00048 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.00007 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00007
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 0.00640 0.00000 0.00000
36 2S 0.00000 0.00000 0.01113 0.00000 0.00000
37 3S 0.00000 0.00000 0.00280 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006
40 4PZ 0.00000 0.00000 0.00059 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 -0.00027 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00000 -0.00027
43 5PZ 0.00000 0.00000 0.00111 0.00000 0.00000
44 6D 0 0.00000 0.00000 0.00020 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00004
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00017
29 12F+1 0.00000 0.00000 0.00000 0.00004
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00004
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 -0.00228 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00381 0.00000 0.00000
37 3S 0.00000 0.00000 -0.00091 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00003 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00003
40 4PZ 0.00000 0.00000 -0.00022 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00015 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00015
43 5PZ 0.00000 0.00000 -0.00040 0.00000 0.00000
44 6D 0 0.00000 0.00000 -0.00007 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.03033
36 2S 0.00000 0.00000 0.00000 0.00000 0.05072
37 3S 0.00000 0.00000 0.00000 0.00000 0.01212
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00293
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00534
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00098
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.08674
37 3S 0.02136 0.00547
38 4PX 0.00000 0.00000 0.00003
39 4PY 0.00000 0.00000 0.00000 0.00003
40 4PZ 0.00475 0.00109 0.00000 0.00000 0.00029
41 5PX 0.00000 0.00000 0.00014 0.00000 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00014 0.00000
43 5PZ 0.00884 0.00208 0.00000 0.00000 0.00052
44 6D 0 0.00162 0.00038 0.00000 0.00000 0.00010
45 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00061
42 5PY 0.00000 0.00061
43 5PZ 0.00000 0.00000 0.00094
44 6D 0 0.00000 0.00000 0.00017 0.00003
45 6D+1 0.00008 0.00000 0.00000 0.00000 0.00001
46 6D-1 0.00000 0.00008 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48
46 6D-1 0.00001
47 6D+2 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Cl 1S 2.17012
2 2S -0.16353 2.10673
3 3S -0.00426 -0.05853 0.72160
4 4S -0.00493 0.08335 0.05756 0.02273
5 5S 0.00254 -0.06399 0.40894 0.03418 0.34607
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.00010 0.00604 0.00009 -0.00252
36 2S 0.00003 -0.00067 0.00774 -0.00044 -0.02714
37 3S -0.00002 0.00058 -0.00532 -0.00070 -0.01694
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00000 -0.00004 0.00140 0.00005 0.00020
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 5PZ 0.00003 -0.00073 0.00480 0.00026 -0.00018
44 6D 0 0.00000 -0.00008 0.00034 0.00002 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 2.02706
7 6PY 0.00000 2.02706
8 6PZ 0.00000 0.00000 1.98227
9 7PX -0.04483 0.00000 0.00000 0.58906
10 7PY 0.00000 -0.04483 0.00000 0.00000 0.58906
11 7PZ 0.00000 0.00000 -0.02982 0.00000 0.00000
12 8PX -0.00905 0.00000 0.00000 0.20498 0.00000
13 8PY 0.00000 -0.00905 0.00000 0.00000 0.20498
14 8PZ 0.00000 0.00000 0.01355 0.00000 0.00000
15 9PX -0.01024 0.00000 0.00000 0.27501 0.00000
16 9PY 0.00000 -0.01024 0.00000 0.00000 0.27501
17 9PZ 0.00000 0.00000 -0.00416 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 -0.00041 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00445 0.00000 0.00000
37 3S 0.00000 0.00000 -0.00060 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00064 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00064
40 4PZ 0.00000 0.00000 -0.00010 0.00000 0.00000
41 5PX -0.00030 0.00000 0.00000 0.00863 0.00000
42 5PY 0.00000 -0.00030 0.00000 0.00000 0.00863
43 5PZ 0.00000 0.00000 -0.00069 0.00000 0.00000
44 6D 0 0.00000 0.00000 -0.00018 0.00000 0.00000
45 6D+1 -0.00003 0.00000 0.00000 0.00068 0.00000
46 6D-1 0.00000 -0.00003 0.00000 0.00000 0.00068
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.34242
12 8PX 0.00000 0.13769
13 8PY 0.00000 0.00000 0.13769
14 8PZ 0.12441 0.00000 0.00000 0.09095
15 9PX 0.00000 0.05842 0.00000 0.00000 0.25568
16 9PY 0.00000 0.00000 0.05842 0.00000 0.00000
17 9PZ 0.10430 0.00000 0.00000 0.02325 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.04127 0.00000 0.00000 0.00620 0.00000
36 2S 0.11565 0.00000 0.00000 0.02575 0.00000
37 3S 0.01786 0.00000 0.00000 0.00341 0.00000
38 4PX 0.00000 0.00009 0.00000 0.00000 0.00047
39 4PY 0.00000 0.00000 0.00009 0.00000 0.00000
40 4PZ 0.00311 0.00000 0.00000 0.00103 0.00000
41 5PX 0.00000 0.00182 0.00000 0.00000 0.00696
42 5PY 0.00000 0.00000 0.00182 0.00000 0.00000
43 5PZ 0.00928 0.00000 0.00000 0.00381 0.00000
44 6D 0 0.00058 0.00000 0.00000 0.00055 0.00000
45 6D+1 0.00000 0.00020 0.00000 0.00000 0.00020
46 6D-1 0.00000 0.00000 0.00020 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.25568
17 9PZ 0.00000 0.06372
18 10D 0 0.00000 0.00000 0.00377
19 10D+1 0.00000 0.00000 0.00000 0.00006
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00006
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00196 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00007 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00007
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.01896 0.00208 0.00000 0.00000
36 2S 0.00000 0.06190 0.00373 0.00000 0.00000
37 3S 0.00000 0.01427 0.00018 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00047 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00000 0.00022 0.00033 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
42 5PY 0.00696 0.00000 0.00000 0.00000 0.00005
43 5PZ 0.00000 0.00055 0.00038 0.00000 0.00000
44 6D 0 0.00000 -0.00005 0.00012 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
46 6D-1 0.00020 0.00000 0.00000 0.00000 0.00001
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00290
24 11D+1 0.00000 0.00000 0.00000 0.00025
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00025
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 0.00543 0.00000 0.00000
36 2S 0.00000 0.00000 0.00919 0.00000 0.00000
37 3S 0.00000 0.00000 0.00067 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00003 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00003
40 4PZ 0.00000 0.00000 0.00021 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00028 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00028
43 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00034
29 12F+1 0.00000 0.00000 0.00000 0.00007
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00007
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 0.00132 0.00000 0.00000
36 2S 0.00000 0.00000 0.00101 0.00000 0.00000
37 3S 0.00000 0.00000 0.00002 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00002
40 4PZ 0.00000 0.00000 0.00012 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00008 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00008
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.06066
36 2S 0.00000 0.00000 0.00000 0.00000 0.07164
37 3S 0.00000 0.00000 0.00000 0.00000 0.00905
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.17347
37 3S 0.03370 0.01094
38 4PX 0.00000 0.00000 0.00006
39 4PY 0.00000 0.00000 0.00000 0.00006
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00059
41 5PX 0.00000 0.00000 0.00017 0.00000 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00017 0.00000
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00064
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00121
42 5PY 0.00000 0.00121
43 5PZ 0.00000 0.00000 0.00189
44 6D 0 0.00000 0.00000 0.00000 0.00006
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48
46 6D-1 0.00002
47 6D+2 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.90299 0.95150 0.95150 0.00000
3 3S 1.14031 0.57015 0.57015 0.00000
4 4S 0.19218 0.09609 0.09609 0.00000
5 5S 0.68114 0.34057 0.34057 0.00000
6 6PX 1.96262 0.98131 0.98131 0.00000
7 6PY 1.96262 0.98131 0.98131 0.00000
8 6PZ 1.95541 0.97771 0.97771 0.00000
9 7PX 1.03417 0.51709 0.51709 0.00000
10 7PY 1.03417 0.51709 0.51709 0.00000
11 7PZ 0.72908 0.36454 0.36454 0.00000
12 8PX 0.39415 0.19707 0.19707 0.00000
13 8PY 0.39415 0.19707 0.19707 0.00000
14 8PZ 0.29290 0.14645 0.14645 0.00000
15 9PX 0.58651 0.29326 0.29326 0.00000
16 9PY 0.58651 0.29326 0.29326 0.00000
17 9PZ 0.28295 0.14147 0.14147 0.00000
18 10D 0 0.01254 0.00627 0.00627 0.00000
19 10D+1 0.00019 0.00010 0.00010 0.00000
20 10D-1 0.00019 0.00010 0.00010 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.02047 0.01023 0.01023 0.00000
24 11D+1 0.00065 0.00033 0.00033 0.00000
25 11D-1 0.00065 0.00033 0.00033 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00283 0.00141 0.00141 0.00000
29 12F+1 0.00018 0.00009 0.00009 0.00000
30 12F-1 0.00018 0.00009 0.00009 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.21972 0.10986 0.10986 0.00000
36 2S 0.47112 0.23556 0.23556 0.00000
37 3S 0.06711 0.03355 0.03355 0.00000
38 4PX 0.00148 0.00074 0.00074 0.00000
39 4PY 0.00148 0.00074 0.00074 0.00000
40 4PZ 0.00777 0.00388 0.00388 0.00000
41 5PX 0.01891 0.00946 0.00946 0.00000
42 5PY 0.01891 0.00946 0.00946 0.00000
43 5PZ 0.02013 0.01006 0.01006 0.00000
44 6D 0 0.00139 0.00069 0.00069 0.00000
45 6D+1 0.00112 0.00056 0.00056 0.00000
46 6D-1 0.00112 0.00056 0.00056 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Cl 16.820435 0.349294
2 H 0.349294 0.480977
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 -0.169729 0.000000
2 H 0.169729 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>= 34.0008
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.2783 Tot= 1.2783
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.9806 YY= -13.9806 ZZ= -10.2958
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.2283 YY= -1.2283 ZZ= 2.4565
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8280 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1785 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1785 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.8335 YYYY= -15.8335 ZZZZ= -13.3346 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.2778 XXZZ= -5.6657 YYZZ= -5.6657
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.008023744446D+00 E-N=-1.109892258116D+03 KE= 4.600984695133D+02
Symmetry A1 KE= 3.685826324360D+02
Symmetry A2 KE=-7.227976077913D-51
Symmetry B1 KE= 4.575791853864D+01
Symmetry B2 KE= 4.575791853864D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.846327 137.134496
2 O -10.572113 21.788671
3 O -8.039184 20.618986
4 O -8.037035 20.657824
5 O -8.037035 20.657824
6 O -1.113920 2.806258
7 O -0.621832 1.942904
8 O -0.475183 2.221135
9 O -0.475183 2.221135
10 V 0.123070 0.839388
11 V 0.328660 0.868037
12 V 0.490753 1.421116
13 V 0.490753 1.421116
14 V 0.496389 1.699347
15 V 0.565683 1.209374
16 V 0.565683 1.209374
17 V 0.658516 1.375111
18 V 0.658516 1.375111
19 V 0.724832 2.371065
20 V 0.946716 1.721249
21 V 1.073574 1.482519
22 V 1.073574 1.482519
23 V 1.491164 2.604461
24 V 2.158430 3.625486
25 V 2.195954 3.839376
26 V 2.195954 3.839376
27 V 2.236642 4.176370
28 V 2.236642 4.176370
29 V 2.339499 3.095143
30 V 2.339499 3.095143
31 V 2.408178 3.177000
32 V 2.408178 3.177000
33 V 2.434900 4.555573
34 V 2.544334 7.363088
35 V 2.544334 7.363088
36 V 2.598724 4.873444
37 V 2.598724 4.873444
38 V 2.741384 6.490098
39 V 3.208060 6.080663
40 V 3.574620 3.965820
41 V 3.574620 3.965820
42 V 3.948811 4.630136
43 V 3.948811 4.630136
44 V 4.304288 8.124795
45 V 4.394142 4.940495
46 V 4.394142 4.940495
47 V 4.729506 7.486402
48 V 6.251951 11.303824
Total kinetic energy from orbitals= 4.600984695133D+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 Wed Mar 27 19:27:21 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Cl1H1\LOOS\27-Mar-2019\0
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0
,1\Cl\H,1,1.28367324\\Version=ES64L-G09RevD.01\State=1-SG\HF=-460.1066
813\MP2=-460.342688\MP3=-460.3613995\PUHF=-460.1066813\PMP2-0=-460.342
688\MP4SDQ=-460.361268\CCSD=-460.360948\CCSD(T)=-460.3693196\RMSD=6.20
6e-09\PG=C*V [C*(H1Cl1)]\\@
IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER.
-- J.H.POINCARE (1854-1912)
Job cpu time: 0 days 0 hours 0 minutes 23.2 seconds.
File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 19:27:21 2019.
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