loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
2d8a5b1ed5
srDFT_G2/G09/Large_core/Molecules/avdz/ClO.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

2437 lines
148 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=ClO.inp
Output=ClO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-103698.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 103699.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Cl
O 1 R
Variables:
R 1.59263
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 35 16
AtmWgt= 34.9688527 15.9949146
NucSpn= 3 0
AtZEff= 0.0000000 0.0000000
NQMom= -8.1650000 0.0000000
NMagM= 0.8218740 0.0000000
AtZNuc= 17.0000000 8.0000000
Leave Link 101 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 1.1
(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 8 0 0.000000 0.000000 1.592628
---------------------------------------------------------------------
Stoichiometry ClO(2)
Framework group C*V[C*(OCl)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.509641
2 8 0 0.000000 0.000000 -1.082987
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075
Leave Link 202 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 78 were deleted.
AO basis set (Overlap normalization):
Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229
0.1279000000D+06 0.2408031561D-03
0.1917000000D+05 0.1868281399D-02
0.4363000000D+04 0.9694154040D-02
0.1236000000D+04 0.3925828587D-01
0.4036000000D+03 0.1257356400D+00
0.1457000000D+03 0.2988351996D+00
0.5681000000D+02 0.4208754485D+00
0.2323000000D+02 0.2365405891D+00
0.6644000000D+01 0.2173229091D-01
Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229
0.4363000000D+04 -0.5509651144D-04
0.1236000000D+04 -0.1827052095D-03
0.4036000000D+03 -0.3349963673D-02
0.1457000000D+03 -0.1551112657D-01
0.5681000000D+02 -0.8105480450D-01
0.2323000000D+02 -0.6242986825D-01
0.6644000000D+01 0.5017502668D+00
0.2575000000D+01 0.6035924775D+00
Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229
0.4363000000D+04 -0.8775576945D-05
0.1236000000D+04 0.3255402581D-04
0.1457000000D+03 0.1779675118D-02
0.5681000000D+02 0.5055938978D-02
0.2323000000D+02 0.1351339040D-01
0.6644000000D+01 -0.1324943422D+00
0.2575000000D+01 -0.4360576759D+00
0.5371000000D+00 0.1237601371D+01
Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229
0.1938000000D+00 0.1000000000D+01
Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229
0.6080000000D-01 0.1000000000D+01
Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.963081677229
0.4176000000D+03 0.5264464995D-02
0.9833000000D+02 0.3986808520D-01
0.3104000000D+02 0.1648068774D+00
0.1119000000D+02 0.3876806852D+00
0.4249000000D+01 0.4575650195D+00
0.1624000000D+01 0.1513597742D+00
Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.963081677229
0.9833000000D+02 0.1400555738D-03
0.3104000000D+02 -0.3104349717D-02
0.1119000000D+02 -0.7983955198D-02
0.4249000000D+01 -0.4288879095D-01
0.1624000000D+01 0.1968140533D+00
0.5322000000D+00 0.8722929134D+00
Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.963081677229
0.1620000000D+00 0.1000000000D+01
Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.963081677229
0.4660000000D-01 0.1000000000D+01
Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.963081677229
0.6000000000D+00 0.1000000000D+01
Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.963081677229
0.1960000000D+00 0.1000000000D+01
Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 0.000000000000 -2.046548564111
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -2.046548564111
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.046548564111
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.046548564111
0.7896000000D-01 0.1000000000D+01
Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -2.046548564111
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.046548564111
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.046548564111
0.6856000000D-01 0.1000000000D+01
Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -2.046548564111
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -2.046548564111
0.3320000000D+00 0.1000000000D+01
There are 28 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
There are 24 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.
50 basis functions, 124 primitive gaussians, 54 cartesian basis functions
13 alpha electrons 12 beta electrons
nuclear repulsion energy 45.1882753343 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 18:46:17 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= 50 RedAO= T EigKep= 7.09D-03 NBF= 24 4 11 11
NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11
Leave Link 302 at Thu Apr 4 18:46:18 2019, MaxMem= 13421772800 cpu: 3.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:46:18 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -533.805698905125
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA)
(SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG)
Leave Link 401 at Thu Apr 4 18:46:18 2019, MaxMem= 13421772800 cpu: 3.5
(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=1703050.
IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981
LenX= 13421305981 LenY= 13421302624
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -534.124647486295
DIIS: error= 4.37D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -534.124647486295 IErMin= 1 ErrMin= 4.37D-02
ErrMax= 4.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.52D-01
IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.276 Goal= None Shift= 0.000
GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=8.98D-03 MaxDP=2.12D-01 OVMax= 1.74D-01
Cycle 2 Pass 1 IDiag 1:
E= -534.166984080131 Delta-E= -0.042336593835 Rises=F Damp=T
DIIS: error= 2.19D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -534.166984080131 IErMin= 2 ErrMin= 2.19D-02
ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 1.52D-01
IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01
Coeff-Com: 0.590D-01 0.941D+00
Coeff-En: 0.828D-01 0.917D+00
Coeff: 0.642D-01 0.936D+00
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=3.15D-03 MaxDP=4.90D-02 DE=-4.23D-02 OVMax= 1.84D-01
Cycle 3 Pass 1 IDiag 1:
E= -534.233251488792 Delta-E= -0.066267408661 Rises=F Damp=F
DIIS: error= 8.23D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -534.233251488792 IErMin= 3 ErrMin= 8.23D-03
ErrMax= 8.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 2.83D-02
IDIUse=3 WtCom= 9.18D-01 WtEn= 8.23D-02
Coeff-Com: -0.770D-01 0.169D+00 0.908D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.707D-01 0.155D+00 0.915D+00
Gap= 0.240 Goal= None Shift= 0.000
RMSDP=2.41D-03 MaxDP=5.74D-02 DE=-6.63D-02 OVMax= 6.38D-02
Cycle 4 Pass 1 IDiag 1:
E= -534.245721547122 Delta-E= -0.012470058330 Rises=F Damp=F
DIIS: error= 7.67D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -534.245721547122 IErMin= 4 ErrMin= 7.67D-03
ErrMax= 7.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 2.27D-03
IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01
Coeff-Com: 0.887D-01-0.183D+00 0.247D+00 0.847D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.909D-02-0.187D-01 0.253D-01 0.984D+00
Gap= 0.248 Goal= None Shift= 0.000
RMSDP=1.71D-03 MaxDP=2.74D-02 DE=-1.25D-02 OVMax= 4.56D-02
Cycle 5 Pass 1 IDiag 1:
E= -534.253349029624 Delta-E= -0.007627482502 Rises=F Damp=F
DIIS: error= 1.86D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -534.253349029624 IErMin= 5 ErrMin= 1.86D-03
ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 2.27D-03
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
Coeff-Com: 0.312D-01-0.594D-01 0.521D-01 0.400D+00 0.577D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.306D-01-0.583D-01 0.512D-01 0.392D+00 0.584D+00
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=1.09D-03 MaxDP=2.95D-02 DE=-7.63D-03 OVMax= 1.93D-02
Cycle 6 Pass 1 IDiag 1:
E= -534.256654019695 Delta-E= -0.003304990071 Rises=F Damp=F
DIIS: error= 5.25D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -534.256654019695 IErMin= 5 ErrMin= 1.86D-03
ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 3.05D-04
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
Coeff-Com: 0.417D-01-0.776D-01 0.941D-01 0.226D+00 0.385D+00 0.331D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.409D-01-0.762D-01 0.924D-01 0.222D+00 0.378D+00 0.343D+00
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=3.08D-04 MaxDP=6.41D-03 DE=-3.30D-03 OVMax= 4.49D-03
Cycle 7 Pass 1 IDiag 1:
E= -534.257853147336 Delta-E= -0.001199127641 Rises=F Damp=F
DIIS: error= 4.78D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -534.257853147336 IErMin= 5 ErrMin= 1.86D-03
ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.05D-04
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
Coeff-Com: 0.334D-01-0.621D-01 0.172D+00 0.111D+00-0.979D-01-0.418D+01
Coeff-Com: 0.502D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.328D-01-0.609D-01 0.169D+00 0.109D+00-0.961D-01-0.410D+01
Coeff: 0.495D+01
Gap= 0.242 Goal= None Shift= 0.000
RMSDP=1.26D-03 MaxDP=2.44D-02 DE=-1.20D-03 OVMax= 1.94D-02
Cycle 8 Pass 1 IDiag 1:
E= -534.261469467344 Delta-E= -0.003616320008 Rises=F Damp=F
DIIS: error= 2.43D-03 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -534.261469467344 IErMin= 5 ErrMin= 1.86D-03
ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 3.05D-04
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
Coeff-Com: 0.894D-02-0.169D-01 0.519D-01 0.131D+00-0.902D-01-0.365D+01
Coeff-Com: 0.328D+01 0.128D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.877D-02-0.166D-01 0.510D-01 0.129D+00-0.885D-01-0.358D+01
Coeff: 0.322D+01 0.128D+01
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=1.23D-03 MaxDP=2.15D-02 DE=-3.62D-03 OVMax= 1.93D-02
Cycle 9 Pass 1 IDiag 1:
E= -534.262674808557 Delta-E= -0.001205341213 Rises=F Damp=F
DIIS: error= 2.74D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -534.262674808557 IErMin= 9 ErrMin= 2.74D-04
ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 3.05D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03
Coeff-Com: -0.666D-02 0.131D-01-0.132D-02 0.171D-01 0.961D-01 0.894D+00
Coeff-Com: -0.108D+01-0.205D-01 0.109D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.664D-02 0.131D-01-0.132D-02 0.170D-01 0.958D-01 0.892D+00
Coeff: -0.108D+01-0.205D-01 0.109D+01
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=2.90D-04 MaxDP=6.95D-03 DE=-1.21D-03 OVMax= 3.64D-03
Cycle 10 Pass 1 IDiag 1:
E= -534.262655372912 Delta-E= 0.000019435645 Rises=F Damp=F
DIIS: error= 2.36D-04 at cycle 10 NSaved= 10.
NSaved=10 IEnMin= 9 EnMin= -534.262674808557 IErMin=10 ErrMin= 2.36D-04
ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 3.95D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00
Coeff-Com: -0.255D+00-0.814D-01 0.400D+00 0.677D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00
Coeff: -0.255D+00-0.814D-01 0.400D+00 0.677D+00
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.63D-04 MaxDP=3.87D-03 DE= 1.94D-05 OVMax= 1.90D-03
Cycle 11 Pass 1 IDiag 1:
E= -534.262691407426 Delta-E= -0.000036034514 Rises=F Damp=F
DIIS: error= 1.03D-04 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -534.262691407426 IErMin=11 ErrMin= 1.03D-04
ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 2.67D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
Coeff-Com: -0.245D-03 0.645D-03 0.196D-03-0.449D-02-0.532D-02 0.108D-01
Coeff-Com: 0.793D-02-0.620D-01-0.687D-01 0.234D-02 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.245D-03 0.644D-03 0.196D-03-0.449D-02-0.531D-02 0.108D-01
Coeff: 0.792D-02-0.619D-01-0.686D-01 0.234D-02 0.112D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=4.93D-05 MaxDP=8.23D-04 DE=-3.60D-05 OVMax= 9.26D-04
Cycle 12 Pass 1 IDiag 1:
E= -534.262692584010 Delta-E= -0.000001176584 Rises=F Damp=F
DIIS: error= 2.78D-05 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -534.262692584010 IErMin=12 ErrMin= 2.78D-05
ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 4.19D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01
Coeff-Com: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00
Coeff: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01
Coeff: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.07D-05 MaxDP=2.40D-04 DE=-1.18D-06 OVMax= 1.18D-04
Cycle 13 Pass 1 IDiag 1:
E= -534.262692722941 Delta-E= -0.000000138931 Rises=F Damp=F
DIIS: error= 1.12D-05 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -534.262692722941 IErMin=13 ErrMin= 1.12D-05
ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 4.20D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02
Coeff-Com: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01
Coeff-Com: 0.994D+00
Coeff: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02
Coeff: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01
Coeff: 0.994D+00
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.03D-06 MaxDP=2.16D-05 DE=-1.39D-07 OVMax= 2.67D-05
Cycle 14 Pass 1 IDiag 1:
E= -534.262692726466 Delta-E= -0.000000003525 Rises=F Damp=F
DIIS: error= 4.64D-06 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -534.262692726466 IErMin=14 ErrMin= 4.64D-06
ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02
Coeff-Com: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00
Coeff-Com: -0.190D+00 0.129D+01
Coeff: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02
Coeff: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00
Coeff: -0.190D+00 0.129D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=8.98D-07 MaxDP=1.40D-05 DE=-3.52D-09 OVMax= 1.43D-05
Cycle 15 Pass 1 IDiag 1:
E= -534.262692728056 Delta-E= -0.000000001590 Rises=F Damp=F
DIIS: error= 9.71D-07 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -534.262692728056 IErMin=15 ErrMin= 9.71D-07
ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.20D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04
Coeff-Com: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01
Coeff-Com: 0.527D-01-0.463D+00 0.139D+01
Coeff: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04
Coeff: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01
Coeff: 0.527D-01-0.463D+00 0.139D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.61D-07 MaxDP=3.14D-06 DE=-1.59D-09 OVMax= 4.17D-06
Cycle 16 Pass 1 IDiag 1:
E= -534.262692728142 Delta-E= -0.000000000086 Rises=F Damp=F
DIIS: error= 3.74D-07 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -534.262692728142 IErMin=16 ErrMin= 3.74D-07
ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 4.28D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03
Coeff-Com: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02
Coeff-Com: 0.320D-01-0.160D+00 0.878D-01 0.104D+01
Coeff: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03
Coeff: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02
Coeff: 0.320D-01-0.160D+00 0.878D-01 0.104D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.34D-07 MaxDP=2.85D-06 DE=-8.64D-11 OVMax= 1.85D-06
Cycle 17 Pass 1 IDiag 1:
E= -534.262692728170 Delta-E= -0.000000000028 Rises=F Damp=F
DIIS: error= 6.35D-08 at cycle 17 NSaved= 17.
NSaved=17 IEnMin=17 EnMin= -534.262692728170 IErMin=17 ErrMin= 6.35D-08
ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 8.37D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04
Coeff-Com: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02
Coeff-Com: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01
Coeff: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04
Coeff: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02
Coeff: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.08D-08 MaxDP=2.85D-07 DE=-2.77D-11 OVMax= 2.35D-07
Cycle 18 Pass 1 IDiag 1:
E= -534.262692728168 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 3.34D-08 at cycle 18 NSaved= 18.
NSaved=18 IEnMin=17 EnMin= -534.262692728170 IErMin=18 ErrMin= 3.34D-08
ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 1.78D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.95D-15
Inversion failed. Reducing to 17 matrices.
Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.44D-15
Inversion failed. Reducing to 16 matrices.
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.49D-15
Inversion failed. Reducing to 15 matrices.
Coeff-Com: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.313D-05
Coeff-Com: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02
Coeff-Com: -0.864D-01-0.161D+00 0.124D+01
Coeff: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.313D-05
Coeff: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02
Coeff: -0.864D-01-0.161D+00 0.124D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.43D-08 MaxDP=3.19D-07 DE= 1.82D-12 OVMax= 2.18D-07
Cycle 19 Pass 1 IDiag 1:
E= -534.262692728171 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.74D-09 at cycle 19 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -534.262692728171 IErMin=16 ErrMin= 1.74D-09
ErrMax= 1.74D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-16 BMatP= 5.73D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.65D-16
Inversion failed. Reducing to 15 matrices.
Coeff-Com: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05
Coeff-Com: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01
Coeff-Com: -0.637D-01-0.885D-01 0.113D+01
Coeff: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05
Coeff: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01
Coeff: -0.637D-01-0.885D-01 0.113D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=8.81D-10 MaxDP=1.80D-08 DE=-2.96D-12 OVMax= 1.31D-08
SCF Done: E(ROHF) = -534.262692728 A.U. after 19 cycles
NFock= 19 Conv=0.88D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 5.342787919984D+02 PE=-1.361869747137D+03 EE= 2.481399870757D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Thu Apr 4 18:46:19 2019, MaxMem= 13421772800 cpu: 15.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.89D-04
Largest core mixing into a valence orbital is 1.47D-04
Largest valence mixing into a core orbital is 2.93D-04
Largest core mixing into a valence orbital is 1.44D-04
Range of M.O.s used for correlation: 7 50
NBasis= 50 NAE= 13 NBE= 12 NFC= 6 NFV= 0
NROrb= 44 NOA= 7 NOB= 6 NVA= 37 NVB= 38
Singles contribution to E2= -0.4011005160D-02
Leave Link 801 at Thu Apr 4 18:46:19 2019, MaxMem= 13421772800 cpu: 4.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 7 LenV= 13421547137
LASXX= 66939 LTotXX= 66939 LenRXX= 66939
LTotAB= 74550 MaxLAS= 457380 LenRXY= 457380
NonZer= 482328 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1966111
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 6 LenV= 13421547137
LASXX= 58667 LTotXX= 58667 LenRXX= 392040
LTotAB= 46154 MaxLAS= 392040 LenRXY= 46154
NonZer= 413424 LenScr= 1179648 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1617842
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1457036605D-01 E2= -0.4546984105D-01
alpha-beta T2 = 0.7559409002D-01 E2= -0.2266381325D+00
beta-beta T2 = 0.1408317215D-01 E2= -0.3682877929D-01
ANorm= 0.1051893506D+01
E2 = -0.3129477580D+00 EUMP2 = -0.53457564048616D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.53426269273D+03 E(PMP2)= -0.53457564049D+03
Leave Link 804 at Thu Apr 4 18:46:19 2019, MaxMem= 13421772800 cpu: 11.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108.
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
MP4(R+Q)= 0.24953371D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.4615323D-02 conv= 1.00D-05.
RLE energy= -0.3063819736
E3= -0.18296904D-01 EROMP3= -0.53459393739D+03
E4(SDQ)= -0.64664052D-02 ROMP4(SDQ)= -0.53460040380D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.30623809 E(Corr)= -534.56893082
NORM(A)= 0.10492408D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.9281180D-01 conv= 1.00D-05.
RLE energy= -0.3102910615
DE(Corr)= -0.32427823 E(CORR)= -534.58697096 Delta=-1.80D-02
NORM(A)= 0.10506819D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.2079282D-01 conv= 1.00D-05.
RLE energy= -0.3234213465
DE(Corr)= -0.32657785 E(CORR)= -534.58927058 Delta=-2.30D-03
NORM(A)= 0.10579917D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.9057488D-01 conv= 1.00D-05.
RLE energy= -0.4615591183
DE(Corr)= -0.33138485 E(CORR)= -534.59407758 Delta=-4.81D-03
NORM(A)= 0.13824729D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.4060638D+00 conv= 1.00D-05.
RLE energy= -0.3691535070
DE(Corr)= -0.38990701 E(CORR)= -534.65259973 Delta=-5.85D-02
NORM(A)= 0.11395712D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.7319595D-01 conv= 1.00D-05.
RLE energy= -0.3401284808
DE(Corr)= -0.35497450 E(CORR)= -534.61766723 Delta= 3.49D-02
NORM(A)= 0.10852657D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.7529259D-02 conv= 1.00D-05.
RLE energy= -0.3414891323
DE(Corr)= -0.34114329 E(CORR)= -534.60383602 Delta= 1.38D-02
NORM(A)= 0.10891869D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 8.7563193D-03 conv= 1.00D-05.
RLE energy= -0.3419703281
DE(Corr)= -0.34165972 E(CORR)= -534.60435245 Delta=-5.16D-04
NORM(A)= 0.10913996D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 4.4506122D-03 conv= 1.00D-05.
RLE energy= -0.3418754189
DE(Corr)= -0.34192454 E(CORR)= -534.60461727 Delta=-2.65D-04
NORM(A)= 0.10911313D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.1041937D-03 conv= 1.00D-05.
RLE energy= -0.3418441795
DE(Corr)= -0.34187024 E(CORR)= -534.60456297 Delta= 5.43D-05
NORM(A)= 0.10910620D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 7.2913799D-04 conv= 1.00D-05.
RLE energy= -0.3418329705
DE(Corr)= -0.34184903 E(CORR)= -534.60454176 Delta= 2.12D-05
NORM(A)= 0.10909793D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.4654846D-04 conv= 1.00D-05.
RLE energy= -0.3418377435
DE(Corr)= -0.34183726 E(CORR)= -534.60452999 Delta= 1.18D-05
NORM(A)= 0.10909776D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 9.6497887D-05 conv= 1.00D-05.
RLE energy= -0.3418370530
DE(Corr)= -0.34183693 E(CORR)= -534.60452965 Delta= 3.32D-07
NORM(A)= 0.10909801D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 5.5833941D-05 conv= 1.00D-05.
RLE energy= -0.3418383843
DE(Corr)= -0.34183779 E(CORR)= -534.60453052 Delta=-8.67D-07
NORM(A)= 0.10909837D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.9257799D-05 conv= 1.00D-05.
RLE energy= -0.3418383181
DE(Corr)= -0.34183811 E(CORR)= -534.60453084 Delta=-3.14D-07
NORM(A)= 0.10909858D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 9.7830069D-06 conv= 1.00D-05.
RLE energy= -0.3418383801
DE(Corr)= -0.34183837 E(CORR)= -534.60453110 Delta=-2.64D-07
NORM(A)= 0.10909859D+01
Iteration Nr. 17
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 4.1300067D-06 conv= 1.00D-05.
RLE energy= -0.3418383866
DE(Corr)= -0.34183837 E(CORR)= -534.60453110 Delta=-3.46D-09
NORM(A)= 0.10909861D+01
CI/CC converged in 17 iterations to DelEn=-3.46D-09 Conv= 1.00D-07 ErrA1= 4.13D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
BB 11 13 0.213625D+00
Largest amplitude= 2.14D-01
Time for triples= 1520.95 seconds.
T4(CCSD)= -0.13350689D-01
T5(CCSD)= 0.21330389D-02
CCSD(T)= -0.53461574875D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:47:40 2019, MaxMem= 13421772800 cpu: 1868.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG)
(?A) (?A) (?A)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?B) (?B)
(?B) (PI) (PI) (SG) (?C) (PI) (PI) (?C) (?C) (?C)
(PI) (PI) (PI) (?D) (?D) (PI) (?D) (SG) (PI) (PI)
(SG) (SG) (?E) (?E) (PI) (PI) (?E)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476
Alpha occ. eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662
Alpha occ. eigenvalues -- -0.66067 -0.48392 -0.45916
Alpha virt. eigenvalues -- 0.06711 0.12568 0.12827 0.13138 0.18553
Alpha virt. eigenvalues -- 0.21421 0.22413 0.23469 0.39169 0.43873
Alpha virt. eigenvalues -- 0.43884 0.51858 0.53098 0.68771 0.86601
Alpha virt. eigenvalues -- 0.86616 0.87404 0.98131 0.98169 1.08282
Alpha virt. eigenvalues -- 1.10891 1.13220 1.31807 1.34768 1.34809
Alpha virt. eigenvalues -- 1.35000 1.35707 1.49365 1.49930 1.53099
Alpha virt. eigenvalues -- 1.72423 2.78623 3.46009 3.46677 3.56301
Alpha virt. eigenvalues -- 3.61353 3.61709
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476
1 1 Cl 1S 1.00144 -0.00002 -0.27913 -0.00207 0.00000
2 2S -0.00494 -0.00039 1.03736 0.00749 0.00000
3 3S 0.00095 -0.00074 0.03774 -0.00126 0.00000
4 4S -0.00084 0.00479 -0.01628 0.00054 0.00000
5 5S 0.00000 0.00141 0.00063 -0.00024 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99980
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00006 0.00012 -0.00671 0.99890 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00014
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00001 -0.00091 -0.00194 0.00306 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00181
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00020 -0.00401 0.00324 0.00042 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00061
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00003 0.00002 0.00038 -0.00016 0.00000
18 10D 0 0.00002 0.00042 0.00096 -0.00076 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00047
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00001 0.00004 -0.00003 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00010 0.00166 -0.00189 0.00046 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00028
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.00003 -0.00001 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.99740 -0.00003 0.00017 0.00000
29 2S -0.00002 0.01591 0.00019 -0.00029 0.00000
30 3S 0.00016 -0.00837 0.00196 -0.00032 0.00000
31 4S 0.00021 -0.00161 0.00306 0.00022 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ -0.00001 0.00167 0.00018 -0.00054 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 -0.00006
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00010 -0.00411 0.00064 -0.00002 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00009
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00010 -0.00052 0.00165 0.00021 0.00000
41 8D 0 -0.00002 0.00005 -0.00030 -0.00029 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00005
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 -0.00027 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.00002 -0.00129 -0.00089 0.00026 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 -0.00001 0.00002 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662
1 1 Cl 1S 0.00000 0.04081 0.07222 0.00000 -0.01590
2 2S 0.00000 -0.13673 -0.25698 0.00000 0.06486
3 3S 0.00000 0.25476 0.44747 0.00000 -0.09113
4 4S 0.00000 0.12338 0.48682 0.00000 -0.25579
5 5S 0.00000 -0.05724 0.02339 0.00000 -0.09342
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.99993 0.00000 0.00000 -0.14474 0.00000
8 6PZ 0.00000 0.06089 -0.03183 0.00000 0.18370
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.00029 0.00000 0.00000 0.34988 0.00000
11 7PZ 0.00000 -0.11968 0.07085 0.00000 -0.42934
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00198 0.00000 0.00000 0.18625 0.00000
14 8PZ 0.00000 0.05063 0.02162 0.00000 -0.13523
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -0.00069 0.00000 0.00000 -0.00111 0.00000
17 9PZ 0.00000 0.01378 -0.00257 0.00000 0.01779
18 10D 0 0.00000 0.04147 -0.00916 0.00000 0.06852
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.00049 0.00000 0.00000 -0.04045 0.00000
21 10D+2 0.00000 0.00114 0.00041 0.00000 0.00092
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.03654 -0.00112 0.00000 -0.02691
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00031 0.00000 0.00000 0.01285 0.00000
26 11D+2 0.00000 0.00082 0.00014 0.00000 0.00108
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 -0.18747 0.12162 0.00000 0.04645
29 2S 0.00000 0.39181 -0.27497 0.00000 -0.12800
30 3S 0.00000 0.48095 -0.34773 0.00000 -0.11287
31 4S 0.00000 0.07644 -0.03595 0.00000 0.03449
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00010 0.00000 0.00000 0.53874 0.00000
34 5PZ 0.00000 0.10022 0.12489 0.00000 0.45748
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY -0.00001 0.00000 0.00000 0.36617 0.00000
37 6PZ 0.00000 0.11133 0.04883 0.00000 0.35346
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00010 0.00000 0.00000 0.02955 0.00000
40 7PZ 0.00000 0.00996 -0.00355 0.00000 0.02657
41 8D 0 0.00000 0.01378 0.00832 0.00000 0.02077
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00006 0.00000 0.00000 0.01549 0.00000
44 8D+2 0.00000 -0.00051 0.00017 0.00000 -0.00001
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.02580 0.00369 0.00000 0.03812
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00009 0.00000 0.00000 0.03350 0.00000
49 9D+2 0.00000 -0.00153 0.00266 0.00000 0.00058
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
O O O V V
Eigenvalues -- -0.66067 -0.48392 -0.45916 0.06711 0.12568
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01173 -0.01827
2 2S 0.00000 0.00000 0.00000 0.05775 0.08708
3 3S 0.00000 0.00000 0.00000 -0.05662 -0.09017
4 4S 0.00000 0.00000 0.00000 -0.33145 -0.58815
5 5S 0.00000 0.00000 0.00000 -1.78276 2.98116
6 6PX -0.25824 0.00000 0.09006 0.00000 0.00000
7 6PY 0.00000 -0.23397 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.08366 0.02232
9 7PX 0.63444 0.00000 -0.23251 0.00000 0.00000
10 7PY 0.00000 0.58646 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.20650 -0.02917
12 8PX 0.42125 0.00000 -0.21852 0.00000 0.00000
13 8PY 0.00000 0.43675 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.49146 -0.60450
15 9PX 0.02259 0.00000 -0.02266 0.00000 0.00000
16 9PY 0.00000 0.04753 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 1.46283 -0.11945
18 10D 0 0.00000 0.00000 0.00000 0.07896 0.00360
19 10D+1 -0.02364 0.00000 -0.03805 0.00000 0.00000
20 10D-1 0.00000 0.02826 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.00142 -0.00087
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.03967 0.13192
24 11D+1 0.00646 0.00000 0.00806 0.00000 0.00000
25 11D-1 0.00000 0.01531 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.00375 0.00627
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.00000 -0.04452 0.02163
29 2S 0.00000 0.00000 0.00000 0.11408 -0.02274
30 3S 0.00000 0.00000 0.00000 0.22794 -0.26020
31 4S 0.00000 0.00000 0.00000 1.98410 -1.58531
32 5PX 0.15212 0.00000 0.67710 0.00000 0.00000
33 5PY 0.00000 -0.39790 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 0.00000 0.18670 0.08473
35 6PX 0.10028 0.00000 0.44999 0.00000 0.00000
36 6PY 0.00000 -0.29984 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.00000 0.00000 0.28811 -0.05877
38 7PX -0.00360 0.00000 0.03624 0.00000 0.00000
39 7PY 0.00000 -0.06587 0.00000 0.00000 0.00000
40 7PZ 0.00000 0.00000 0.00000 0.74748 -1.08201
41 8D 0 0.00000 0.00000 0.00000 -0.00363 0.00451
42 8D+1 0.01286 0.00000 0.00891 0.00000 0.00000
43 8D-1 0.00000 0.00040 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00155 -0.00089
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00000 0.03616 -0.05829
47 9D+1 0.02693 0.00000 0.02525 0.00000 0.00000
48 9D-1 0.00000 -0.00529 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 -0.00299 0.00246
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.12827 0.13138 0.18553 0.21421 0.22413
1 1 Cl 1S 0.00000 0.00000 0.01484 -0.01362 0.00000
2 2S 0.00000 0.00000 -0.01606 0.10462 0.00000
3 3S 0.00000 0.00000 0.15392 -0.01218 0.00000
4 4S 0.00000 0.00000 -0.17902 -1.02287 0.00000
5 5S 0.00000 0.00000 -1.99935 0.51963 0.00000
6 6PX 0.06289 0.00000 0.00000 0.00000 0.00131
7 6PY 0.00000 0.06186 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.15490 -0.04626 0.00000
9 7PX -0.13541 0.00000 0.00000 0.00000 0.00833
10 7PY 0.00000 -0.13280 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.38188 0.12389 0.00000
12 8PX -0.45781 0.00000 0.00000 0.00000 -0.12540
13 8PY 0.00000 -0.45590 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.25803 0.30409 0.00000
15 9PX 1.36348 0.00000 0.00000 0.00000 -0.96778
16 9PY 0.00000 1.37747 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 1.42330 -0.93581 0.00000
18 10D 0 0.00000 0.00000 -0.12035 -0.04933 0.00000
19 10D+1 0.02152 0.00000 0.00000 0.00000 -0.02639
20 10D-1 0.00000 0.02038 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00215 -0.00074 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.30162 0.06433 0.00000
24 11D+1 0.00073 0.00000 0.00000 0.00000 0.08856
25 11D-1 0.00000 -0.00153 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00672 0.00873 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.04314 -0.02299 0.00000
29 2S 0.00000 0.00000 -0.08840 0.03596 0.00000
30 3S 0.00000 0.00000 -0.33513 0.15230 0.00000
31 4S 0.00000 0.00000 2.53599 -0.39352 0.00000
32 5PX -0.02067 0.00000 0.00000 0.00000 -0.14557
33 5PY 0.00000 -0.02112 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 -0.36495 0.01992 0.00000
35 6PX -0.00381 0.00000 0.00000 0.00000 -0.32278
36 6PY 0.00000 -0.00109 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.00000 -0.21466 -0.04382 0.00000
38 7PX -0.23249 0.00000 0.00000 0.00000 1.71392
39 7PY 0.00000 -0.25610 0.00000 0.00000 0.00000
40 7PZ 0.00000 0.00000 0.99891 1.36641 0.00000
41 8D 0 0.00000 0.00000 -0.00808 -0.02074 0.00000
42 8D+1 -0.00507 0.00000 0.00000 0.00000 -0.01365
43 8D-1 0.00000 -0.00476 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 -0.00121 0.00061 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.09503 0.05271 0.00000
47 9D+1 0.00137 0.00000 0.00000 0.00000 0.04136
48 9D-1 0.00000 0.00164 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00262 0.00120 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.23469 0.39169 0.43873 0.43884 0.51858
1 1 Cl 1S 0.00000 -0.00457 0.00000 -0.00054 0.00000
2 2S 0.00000 0.09011 0.00000 -0.00706 0.00000
3 3S 0.00000 0.07029 0.00000 -0.01666 0.00000
4 4S 0.00000 -1.02294 0.00000 0.08170 0.00000
5 5S 0.00000 -5.36664 0.00000 0.22551 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.01594
7 6PY -0.00530 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.06391 0.00000 -0.00017 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.05950
10 7PY 0.02548 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.15998 0.00000 0.00114 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00799
13 8PY -0.11844 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 1.59594 0.00000 -0.07631 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.40903
16 9PY -0.94839 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 1.66984 0.00000 -0.06781 0.00000
18 10D 0 0.00000 -0.00765 0.00000 0.00169 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.17673
20 10D-1 -0.02551 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00476 0.00000 0.13957 0.00000
22 10D-2 0.00000 0.00000 0.13966 0.00000 0.00000
23 11D 0 0.00000 -0.29036 0.00000 0.01406 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.07017
25 11D-1 0.09060 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.03533 0.00000 0.88658 0.00000
27 11D-2 0.00000 0.00000 0.88741 0.00000 0.00000
28 2 O 1S 0.00000 0.05235 0.00000 -0.00282 0.00000
29 2S 0.00000 -0.08754 0.00000 0.00400 0.00000
30 3S 0.00000 -0.65924 0.00000 0.03237 0.00000
31 4S 0.00000 7.09248 0.00000 -0.32424 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00000 0.14296
33 5PY -0.16442 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.13832 0.00000 -0.00354 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 0.32774
36 6PY -0.33612 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.79748 0.00000 -0.03465 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00000 0.44049
39 7PY 1.70986 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00000 2.17566 0.00000 -0.11490 0.00000
41 8D 0 0.00000 -0.02519 0.00000 0.00116 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02795
43 8D-1 -0.01404 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 -0.00267 0.00000 0.00584 0.00000
45 8D-2 0.00000 0.00000 0.00569 0.00000 0.00000
46 9D 0 0.00000 0.16225 0.00000 -0.01321 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00551
48 9D-1 0.04199 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.01388 0.00000 0.07131 0.00000
50 9D-2 0.00000 0.00000 0.07188 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.53098 0.68771 0.86601 0.86616 0.87404
1 1 Cl 1S 0.00000 0.02369 -0.02032 0.00000 0.00000
2 2S 0.00000 -0.04390 0.12758 0.00000 0.00000
3 3S 0.00000 0.23246 -0.08888 0.00000 0.00000
4 4S 0.00000 0.00665 -1.57061 0.00000 0.00000
5 5S 0.00000 1.37230 -3.84537 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.29656 0.00000
7 6PY 0.02402 0.00000 0.00000 0.00000 0.29454
8 6PZ 0.00000 0.15427 0.18689 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -1.25855 0.00000
10 7PY -0.07949 0.00000 0.00000 0.00000 -1.25423
11 7PZ 0.00000 -0.48858 -0.78785 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 1.72975 0.00000
13 8PY -0.02768 0.00000 0.00000 0.00000 1.73142
14 8PZ 0.00000 -0.74352 3.70862 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.55827 0.00000
16 9PY -0.40638 0.00000 0.00000 0.00000 -0.56085
17 9PZ 0.00000 -0.74614 0.49299 0.00000 0.00000
18 10D 0 0.00000 0.05273 -0.06587 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.01562 0.00000
20 10D-1 0.17789 0.00000 0.00000 0.00000 0.00826
21 10D+2 0.00000 0.00205 0.00052 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 1.51223 -1.28379 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.26349 0.00000
25 11D-1 1.07267 0.00000 0.00000 0.00000 -0.25344
26 11D+2 0.00000 0.00278 0.01694 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.05887 -0.03913 0.00000 0.00000
29 2S 0.00000 -0.07105 -0.14758 0.00000 0.00000
30 3S 0.00000 -1.23937 1.64948 0.00000 0.00000
31 4S 0.00000 -1.24673 4.50610 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.07616 0.00000
33 5PY 0.15457 0.00000 0.00000 0.00000 -0.07729
34 5PZ 0.00000 -0.24029 0.03423 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 -0.19967 0.00000
36 6PY 0.33714 0.00000 0.00000 0.00000 -0.20136
37 6PZ 0.00000 -0.89482 1.43949 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 -0.09936 0.00000
39 7PY 0.44242 0.00000 0.00000 0.00000 -0.09370
40 7PZ 0.00000 0.27820 1.57644 0.00000 0.00000
41 8D 0 0.00000 0.00756 0.00130 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.01145 0.00000
43 8D-1 -0.02839 0.00000 0.00000 0.00000 0.01202
44 8D+2 0.00000 -0.00204 0.00152 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.10226 0.73133 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 -0.17870 0.00000
48 9D-1 0.01172 0.00000 0.00000 0.00000 -0.17444
49 9D+2 0.00000 0.00256 -0.04081 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 0.98131 0.98169 1.08282 1.10891 1.13220
1 1 Cl 1S -0.00456 0.00000 -0.07521 0.00000 0.00000
2 2S -0.00966 0.00000 -0.28744 0.00000 0.00000
3 3S -0.07155 0.00000 -1.35842 0.00000 0.00000
4 4S 0.10531 0.00000 2.85596 0.00000 0.00000
5 5S -0.06055 0.00000 0.50901 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.05136 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.04970
8 6PZ 0.01581 0.00000 0.13078 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.18367 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.17618
11 7PZ -0.07183 0.00000 -0.60530 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.48204 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.49454
14 8PZ 0.11650 0.00000 -0.35340 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.36086 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.35744
17 9PZ -0.02122 0.00000 -0.37251 0.00000 0.00000
18 10D 0 -0.01423 0.00000 -0.30946 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.37262 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.39013
21 10D+2 -0.07434 0.00000 0.00640 0.00000 0.00000
22 10D-2 0.00000 -0.07450 0.00000 0.00000 0.00000
23 11D 0 -0.02368 0.00000 0.59433 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 1.05605 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.06767
26 11D+2 -0.31659 0.00000 0.01149 0.00000 0.00000
27 11D-2 0.00000 -0.31721 0.00000 0.00000 0.00000
28 2 O 1S -0.00149 0.00000 0.01621 0.00000 0.00000
29 2S -0.02416 0.00000 -0.07263 0.00000 0.00000
30 3S 0.08821 0.00000 -0.31591 0.00000 0.00000
31 4S -0.01081 0.00000 -1.66692 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.24229 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.24029
34 5PZ -0.01032 0.00000 -0.29579 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.01510
37 6PZ 0.02873 0.00000 -0.21706 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.76113 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.75826
40 7PZ -0.01436 0.00000 -0.86294 0.00000 0.00000
41 8D 0 0.00107 0.00000 0.00461 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 -0.00693 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00727
44 8D+2 -0.02214 0.00000 0.00123 0.00000 0.00000
45 8D-2 0.00000 -0.02225 0.00000 0.00000 0.00000
46 9D 0 -0.02738 0.00000 -0.79075 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 1.18622 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 1.18399
49 9D+2 1.04675 0.00000 -0.05811 0.00000 0.00000
50 9D-2 0.00000 1.04932 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 1.31807 1.34768 1.34809 1.35000 1.35707
1 1 Cl 1S 0.00000 0.01089 0.00000 0.00000 -0.10864
2 2S 0.00000 0.05138 0.00000 0.00000 -0.49955
3 3S 0.00000 0.21157 0.00000 0.00000 -2.09164
4 4S 0.00000 -0.42199 0.00000 0.00000 4.05316
5 5S 0.00000 -0.16446 0.00000 0.00000 1.70586
6 6PX 0.00191 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.00446 0.00000
8 6PZ 0.00000 0.00572 0.00000 0.00000 -0.06805
9 7PX 0.02473 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.04296 0.00000
11 7PZ 0.00000 -0.03407 0.00000 0.00000 0.38965
12 8PX -0.29924 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.27730 0.00000
14 8PZ 0.00000 0.26696 0.00000 0.00000 -2.64011
15 9PX 0.02690 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.02832 0.00000
17 9PZ 0.00000 0.03417 0.00000 0.00000 -0.39265
18 10D 0 0.00000 -0.06752 0.00000 0.00000 0.52016
19 10D+1 -0.88241 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.89240 0.00000
21 10D+2 0.00000 1.22858 0.00000 0.00000 0.12513
22 10D-2 0.00000 0.00000 1.23505 0.00000 0.00000
23 11D 0 0.00000 -0.06312 0.00000 0.00000 0.72535
24 11D+1 0.97804 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.96425 0.00000
26 11D+2 0.00000 -0.87896 0.00000 0.00000 -0.09215
27 11D-2 0.00000 0.00000 -0.88385 0.00000 0.00000
28 2 O 1S 0.00000 -0.00687 0.00000 0.00000 0.06361
29 2S 0.00000 0.02025 0.00000 0.00000 -0.21291
30 3S 0.00000 0.11507 0.00000 0.00000 -1.13082
31 4S 0.00000 0.31433 0.00000 0.00000 -3.13853
32 5PX -0.67464 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 -0.67496 0.00000
34 5PZ 0.00000 -0.01066 0.00000 0.00000 0.19597
35 6PX 1.19631 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 1.16725 0.00000
37 6PZ 0.00000 0.17742 0.00000 0.00000 -1.79861
38 7PX -0.17966 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 -0.18440 0.00000
40 7PZ 0.00000 0.09717 0.00000 0.00000 -0.88872
41 8D 0 0.00000 -0.00030 0.00000 0.00000 -0.00770
42 8D+1 0.02519 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.02538 0.00000
44 8D+2 0.00000 0.00376 0.00000 0.00000 -0.00239
45 8D-2 0.00000 0.00000 0.00349 0.00000 0.00000
46 9D 0 0.00000 0.00137 0.00000 0.00000 0.08302
47 9D+1 -0.01034 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 -0.04241 0.00000
49 9D+2 0.00000 0.11830 0.00000 0.00000 0.01290
50 9D-2 0.00000 0.00000 0.11895 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 1.49365 1.49930 1.53099 1.72423 2.78623
1 1 Cl 1S 0.01770 0.00000 0.00000 -0.03475 0.02053
2 2S 0.10543 0.00000 0.00000 -0.07851 0.37493
3 3S 0.37461 0.00000 0.00000 -0.57999 0.74824
4 4S -0.57391 0.00000 0.00000 -0.69464 -4.41546
5 5S -1.38032 0.00000 0.00000 -1.97503 -1.69650
6 6PX 0.00000 0.01906 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.01794 0.00000 0.00000
8 6PZ 0.05724 0.00000 0.00000 -0.12150 -0.17046
9 7PX 0.00000 -0.04450 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.04285 0.00000 0.00000
11 7PZ -0.32608 0.00000 0.00000 0.78833 0.99400
12 8PX 0.00000 -0.61206 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -0.61046 0.00000 0.00000
14 8PZ 1.16560 0.00000 0.00000 0.36809 3.25088
15 9PX 0.00000 0.24730 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.24579 0.00000 0.00000
17 9PZ 0.56397 0.00000 0.00000 0.67178 0.20907
18 10D 0 1.11124 0.00000 0.00000 -0.42124 -0.69990
19 10D+1 0.00000 0.84043 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.82139 0.00000 0.00000
21 10D+2 0.01643 0.00000 0.00000 -0.00023 -0.00064
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -1.31805 0.00000 0.00000 0.28834 -1.15901
24 11D+1 0.00000 0.04529 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.06611 0.00000 0.00000
26 11D+2 -0.01136 0.00000 0.00000 -0.00412 0.00073
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.01391 0.00000 0.00000 -0.03779 -0.07106
29 2S -0.04191 0.00000 0.00000 0.90587 -2.11347
30 3S 0.76521 0.00000 0.00000 -1.48730 4.84343
31 4S 1.60100 0.00000 0.00000 3.30098 2.55884
32 5PX 0.00000 -0.64089 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 -0.65941 0.00000 0.00000
34 5PZ -0.60635 0.00000 0.00000 -0.63019 -0.56521
35 6PX 0.00000 1.17821 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 1.19574 0.00000 0.00000
37 6PZ 0.95428 0.00000 0.00000 1.56834 3.51091
38 7PX 0.00000 -0.31180 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 -0.31319 0.00000 0.00000
40 7PZ 0.01830 0.00000 0.00000 0.78206 0.79131
41 8D 0 0.06572 0.00000 0.00000 -0.05114 -0.06807
42 8D+1 0.00000 -0.02929 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 -0.02898 0.00000 0.00000
44 8D+2 -0.00077 0.00000 0.00000 0.00244 -0.00252
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.45980 0.00000 0.00000 1.07571 1.35096
47 9D+1 0.00000 0.80982 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.81423 0.00000 0.00000
49 9D+2 0.00057 0.00000 0.00000 0.01157 -0.00160
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 3.46009 3.46677 3.56301 3.61353 3.61709
1 1 Cl 1S 0.00035 0.00000 0.00000 0.00000 -0.00278
2 2S -0.00613 0.00000 0.00000 0.00000 0.04215
3 3S -0.00675 0.00000 0.00000 0.00000 0.04159
4 4S -0.07802 0.00000 0.00000 0.00000 0.54711
5 5S -0.11095 0.00000 0.00000 0.00000 0.76686
6 6PX 0.00000 0.00000 -0.00183 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.00190 0.00000
8 6PZ 0.00506 0.00000 0.00000 0.00000 -0.03450
9 7PX 0.00000 0.00000 0.02971 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.03003 0.00000
11 7PZ 0.00777 0.00000 0.00000 0.00000 -0.05343
12 8PX 0.00000 0.00000 0.36068 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.35948 0.00000
14 8PZ 0.05492 0.00000 0.00000 0.00000 -0.38807
15 9PX 0.00000 0.00000 0.06153 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.06121 0.00000
17 9PZ 0.02593 0.00000 0.00000 0.00000 -0.17765
18 10D 0 0.02887 0.00000 0.00000 0.00000 -0.19298
19 10D+1 0.00000 0.00000 0.02820 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.02779 0.00000
21 10D+2 -0.02676 0.00000 0.00000 0.00000 -0.00368
22 10D-2 0.00000 -0.02701 0.00000 0.00000 0.00000
23 11D 0 -0.01981 0.00000 0.00000 0.00000 0.13928
24 11D+1 0.00000 0.00000 -0.35442 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.35298 0.00000
26 11D+2 0.11609 0.00000 0.00000 0.00000 0.01642
27 11D-2 0.00000 0.11724 0.00000 0.00000 0.00000
28 2 O 1S 0.00072 0.00000 0.00000 0.00000 -0.00090
29 2S -0.00663 0.00000 0.00000 0.00000 -0.00697
30 3S 0.00516 0.00000 0.00000 0.00000 0.01128
31 4S 0.16773 0.00000 0.00000 0.00000 -1.16037
32 5PX 0.00000 0.00000 0.04594 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.04577 0.00000
34 5PZ -0.01188 0.00000 0.00000 0.00000 0.08049
35 6PX 0.00000 0.00000 -0.25304 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 -0.25241 0.00000
37 6PZ 0.04577 0.00000 0.00000 0.00000 -0.32573
38 7PX 0.00000 0.00000 -0.20499 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 -0.20410 0.00000
40 7PZ 0.07066 0.00000 0.00000 0.00000 -0.48905
41 8D 0 -0.17218 0.00000 0.00000 0.00000 1.21006
42 8D+1 0.00000 0.00000 1.21419 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 1.21417 0.00000
44 8D+2 1.16088 0.00000 0.00000 0.00000 0.16515
45 8D-2 0.00000 1.17258 0.00000 0.00000 0.00000
46 9D 0 0.11747 0.00000 0.00000 0.00000 -0.82228
47 9D+1 0.00000 0.00000 -0.89184 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 -0.89071 0.00000
49 9D+2 -0.61153 0.00000 0.00000 0.00000 -0.08698
50 9D-2 0.00000 -0.61765 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08793
2 2S -0.31970 1.16514
3 3S 0.03458 -0.11660 0.27486
4 4S 0.04796 -0.17544 0.27196 0.31794
5 5S 0.00066 -0.00359 0.00442 0.02822 0.01255
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 -0.00299 0.01229 -0.01698 -0.05432 -0.02163
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 0.00758 -0.03167 0.04026 0.12957 0.04861
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 0.00507 -0.01789 0.03502 0.05129 0.01024
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00002 0.00033 0.00075 -0.00411 -0.00251
18 10D 0 -0.00031 0.00212 0.00026 -0.01688 -0.00899
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 0.00005 -0.00016 0.00039 0.00011 -0.00014
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00072 0.00158 -0.00743 0.00187 0.00458
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 0.00004 -0.00011 0.00017 -0.00011 -0.00014
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00038 -0.00303 0.00168 0.02898 0.01064
29 2S -0.00190 0.00898 -0.01156 -0.05271 -0.01688
30 3S -0.00408 0.01831 -0.02270 -0.08114 -0.02513
31 4S -0.00067 0.00420 0.00036 -0.01695 -0.00844
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00578 -0.01594 0.03973 -0.04385 -0.04555
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00237 -0.00418 0.01803 -0.05293 -0.03826
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ -0.00063 0.00299 -0.00141 -0.00732 -0.00313
41 8D 0 0.00090 -0.00299 0.00533 0.00044 -0.00253
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 -0.00001 0.00003 -0.00005 0.00002 0.00003
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00094 -0.00292 0.00472 -0.00476 -0.00495
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00012 -0.00042 0.00075 0.00096 0.00010
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.07439
7 6PY 0.00000 1.07555
8 6PZ 0.00000 0.00000 1.03632
9 7PX -0.18463 0.00000 0.00000 0.45657
10 7PY 0.00000 -0.18815 0.00000 0.00000 0.46635
11 7PZ 0.00000 0.00000 -0.08534 0.00000 0.00000
12 8PX -0.12665 0.00000 0.00000 0.31807 0.00000
13 8PY 0.00000 -0.12717 0.00000 0.00000 0.32130
14 8PZ 0.00000 0.00000 -0.02205 0.00000 0.00000
15 9PX -0.00849 0.00000 0.00000 0.01960 0.00000
16 9PY 0.00000 -0.01165 0.00000 0.00000 0.02749
17 9PZ 0.00000 0.00000 0.00403 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01463 0.00000 0.00000
19 10D+1 0.00221 0.00000 0.00000 -0.00615 0.00000
20 10D-1 0.00000 -0.00125 0.00000 0.00000 0.00242
21 10D+2 0.00000 0.00000 0.00020 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00666 0.00000 0.00000
24 11D+1 -0.00066 0.00000 0.00000 0.00222 0.00000
25 11D-1 0.00000 -0.00513 0.00000 0.00000 0.01347
26 11D+2 0.00000 0.00000 0.00024 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 -0.00646 0.00000 0.00000
29 2S 0.00000 0.00000 0.00880 0.00000 0.00000
30 3S 0.00000 0.00000 0.01928 0.00000 0.00000
31 4S 0.00000 0.00000 0.01233 0.00000 0.00000
32 5PX 0.02170 0.00000 0.00000 -0.06092 0.00000
33 5PY 0.00000 0.01522 0.00000 0.00000 -0.04486
34 5PZ 0.00000 0.00000 0.08563 0.00000 0.00000
35 6PX 0.01457 0.00000 0.00000 -0.04100 0.00000
36 6PY 0.00000 0.01714 0.00000 0.00000 -0.04773
37 6PZ 0.00000 0.00000 0.07013 0.00000 0.00000
38 7PX 0.00429 0.00000 0.00000 -0.01071 0.00000
39 7PY 0.00000 0.01124 0.00000 0.00000 -0.02829
40 7PZ 0.00000 0.00000 0.00580 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00410 0.00000 0.00000
42 8D+1 -0.00247 0.00000 0.00000 0.00609 0.00000
43 8D-1 0.00000 -0.00228 0.00000 0.00000 0.00565
44 8D+2 0.00000 0.00000 -0.00004 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00873 0.00000 0.00000
47 9D+1 -0.00461 0.00000 0.00000 0.01122 0.00000
48 9D-1 0.00000 -0.00352 0.00000 0.00000 0.00862
49 9D+2 0.00000 0.00000 -0.00007 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.20369
12 8PX 0.00000 0.22521
13 8PY 0.00000 0.00000 0.22545
14 8PZ 0.05353 0.00000 0.00000 0.02134
15 9PX 0.00000 0.01446 0.00000 0.00000 0.00102
16 9PY 0.00000 0.00000 0.02055 0.00000 0.00000
17 9PZ -0.00947 0.00000 0.00000 -0.00176 0.00000
18 10D 0 -0.03504 0.00000 0.00000 -0.00736 0.00000
19 10D+1 0.00000 -0.00164 0.00000 0.00000 0.00033
20 10D-1 0.00000 0.00000 0.00481 0.00000 0.00000
21 10D+2 -0.00050 0.00000 0.00000 -0.00006 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01585 0.00000 0.00000 0.00175 0.00000
24 11D+1 0.00000 0.00096 0.00000 0.00000 -0.00004
25 11D-1 0.00000 0.00000 0.00908 0.00000 0.00000
26 11D+2 -0.00055 0.00000 0.00000 -0.00010 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.01020 0.00000 0.00000 -0.01715 0.00000
29 2S -0.01143 0.00000 0.00000 0.03114 0.00000
30 3S -0.03373 0.00000 0.00000 0.03213 0.00000
31 4S -0.02651 0.00000 0.00000 -0.00156 0.00000
32 5PX 0.00000 -0.08388 0.00000 0.00000 -0.01191
33 5PY 0.00000 0.00000 -0.07345 0.00000 0.00000
34 5PZ -0.19956 0.00000 0.00000 -0.05410 0.00000
35 6PX 0.00000 -0.05609 0.00000 0.00000 -0.00793
36 6PY 0.00000 0.00000 -0.06276 0.00000 0.00000
37 6PZ -0.16162 0.00000 0.00000 -0.04109 0.00000
38 7PX 0.00000 -0.00944 0.00000 0.00000 -0.00090
39 7PY 0.00000 0.00000 -0.02327 0.00000 0.00000
40 7PZ -0.01285 0.00000 0.00000 -0.00316 0.00000
41 8D 0 -0.00998 0.00000 0.00000 -0.00193 0.00000
42 8D+1 0.00000 0.00347 0.00000 0.00000 0.00009
43 8D-1 0.00000 0.00000 0.00306 0.00000 0.00000
44 8D+2 0.00008 0.00000 0.00000 -0.00002 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.01919 0.00000 0.00000 -0.00377 0.00000
47 9D+1 0.00000 0.00583 0.00000 0.00000 0.00004
48 9D-1 0.00000 0.00000 0.00393 0.00000 0.00000
49 9D+2 0.00012 0.00000 0.00000 -0.00010 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00226
17 9PZ 0.00000 0.00051
18 10D 0 0.00000 0.00181 0.00650
19 10D+1 0.00000 0.00000 0.00000 0.00201
20 10D-1 0.00139 0.00000 0.00000 0.00000 0.00244
21 10D+2 0.00000 0.00003 0.00011 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00098 -0.00335 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00046 0.00000
25 11D-1 0.00071 0.00000 0.00000 0.00000 -0.00009
26 11D+2 0.00000 0.00003 0.00011 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 -0.00205 -0.00529 0.00000 0.00000
29 2S 0.00000 0.00383 0.01000 0.00000 0.00000
30 3S 0.00000 0.00551 0.01539 0.00000 0.00000
31 4S 0.00000 0.00176 0.00586 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.02936 0.00000
33 5PY -0.01951 0.00000 0.00000 0.00000 -0.03304
34 5PZ 0.00000 0.00920 0.03436 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 -0.01949 0.00000
36 6PY -0.01466 0.00000 0.00000 0.00000 -0.02329
37 6PZ 0.00000 0.00770 0.02839 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 -0.00129 0.00000
39 7PY -0.00316 0.00000 0.00000 0.00000 -0.00306
40 7PZ 0.00000 0.00062 0.00227 0.00000 0.00000
41 8D 0 0.00000 0.00054 0.00192 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 -0.00064 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00062
44 8D+2 0.00000 -0.00001 -0.00002 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00102 0.00365 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 -0.00160 0.00000
48 9D-1 -0.00029 0.00000 0.00000 0.00000 -0.00150
49 9D+2 0.00000 -0.00002 -0.00005 0.00000 0.00000
50 9D-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 -0.00007 0.00000 0.00207
24 11D+1 0.00000 0.00000 0.00000 0.00011
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00040
26 11D+2 0.00000 0.00000 -0.00006 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S -0.00011 0.00000 0.00712 0.00000 0.00000
29 2S 0.00021 0.00000 -0.01054 0.00000 0.00000
30 3S 0.00030 0.00000 -0.01417 0.00000 0.00000
31 4S 0.00010 0.00000 -0.00369 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00644 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00083
34 5PZ 0.00059 0.00000 -0.01611 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00428 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00011
37 6PZ 0.00047 0.00000 -0.01364 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00027 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.00063
40 7PZ 0.00003 0.00000 -0.00108 0.00000 0.00000
41 8D 0 0.00004 0.00000 -0.00107 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00015 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00021
44 8D+2 0.00000 0.00000 0.00002 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00007 0.00000 -0.00197 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00038 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00035
49 9D+2 0.00000 0.00000 0.00004 0.00000 0.00000
50 9D-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 2 O 1S -0.00009 0.00000 1.04689
29 2S 0.00015 0.00000 -0.09697 0.24576
30 3S 0.00023 0.00000 -0.14604 0.29837 0.36505
31 4S 0.00009 0.00000 -0.01870 0.03539 0.04539
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00059 0.00000 0.01932 -0.05360 -0.04688
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00048 0.00000 -0.00262 -0.01511 -0.00330
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00004 0.00000 -0.00158 0.00147 0.00304
41 8D 0 0.00003 0.00000 -0.00055 0.00045 0.00139
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 -0.00015 -0.00025 -0.00030
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00006 0.00000 -0.00390 0.00419 0.00683
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00063 -0.00141 -0.00173
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.00834
32 5PX 0.00000 0.48161
33 5PY 0.00000 0.00000 0.44856
34 5PZ 0.01895 0.00000 0.00000 0.23493
35 6PX 0.00000 0.31994 0.00000 0.00000 0.21255
36 6PY 0.00000 0.00000 0.31658 0.00000 0.00000
37 6PZ 0.01895 0.00000 0.00000 0.17895 0.00000
38 7PX 0.00000 0.02399 0.00000 0.00000 0.01594
39 7PY 0.00000 0.00000 0.04213 0.00000 0.00000
40 7PZ 0.00181 0.00000 0.00000 0.01271 0.00000
41 8D 0 0.00147 0.00000 0.00000 0.01192 0.00000
42 8D+1 0.00000 0.00799 0.00000 0.00000 0.00530
43 8D-1 0.00000 0.00000 0.00818 0.00000 0.00000
44 8D+2 -0.00004 0.00000 0.00000 -0.00004 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00315 0.00000 0.00000 0.02049 0.00000
47 9D+1 0.00000 0.02119 0.00000 0.00000 0.01406
48 9D-1 0.00000 0.00000 0.02015 0.00000 0.00000
49 9D+2 -0.00019 0.00000 0.00000 0.00044 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PY 0.22398
37 6PZ 0.00000 0.13973
38 7PX 0.00000 0.00000 0.00133
39 7PY 0.03057 0.00000 0.00000 0.00521
40 7PZ 0.00000 0.01033 0.00000 0.00000 0.00082
41 8D 0 0.00000 0.00928 0.00000 0.00000 0.00066
42 8D+1 0.00000 0.00000 0.00028 0.00000 0.00000
43 8D-1 0.00555 0.00000 0.00000 0.00043 0.00000
44 8D+2 0.00000 -0.00005 0.00000 0.00000 -0.00001
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.01653 0.00000 0.00000 0.00126
47 9D+1 0.00000 0.00000 0.00082 0.00000 0.00000
48 9D-1 0.01385 0.00000 0.00000 0.00134 0.00000
49 9D+2 0.00000 0.00016 0.00000 0.00000 -0.00001
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D 0 0.00069
42 8D+1 0.00000 0.00024
43 8D-1 0.00000 0.00000 0.00024
44 8D+2 -0.00001 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00118 0.00000 0.00000 -0.00001 0.00000
47 9D+1 0.00000 0.00057 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00052 0.00000 0.00000
49 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9D 0 0.00214
47 9D+1 0.00000 0.00136
48 9D-1 0.00000 0.00000 0.00115
49 9D+2 -0.00001 0.00000 0.00000 0.00001
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08793
2 2S -0.31970 1.16514
3 3S 0.03458 -0.11660 0.27486
4 4S 0.04796 -0.17544 0.27196 0.31794
5 5S 0.00066 -0.00359 0.00442 0.02822 0.01255
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 -0.00299 0.01229 -0.01698 -0.05432 -0.02163
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 0.00758 -0.03167 0.04026 0.12957 0.04861
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 0.00507 -0.01789 0.03502 0.05129 0.01024
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00002 0.00033 0.00075 -0.00411 -0.00251
18 10D 0 -0.00031 0.00212 0.00026 -0.01688 -0.00899
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 0.00005 -0.00016 0.00039 0.00011 -0.00014
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00072 0.00158 -0.00743 0.00187 0.00458
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 0.00004 -0.00011 0.00017 -0.00011 -0.00014
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00038 -0.00303 0.00168 0.02898 0.01064
29 2S -0.00190 0.00898 -0.01156 -0.05271 -0.01688
30 3S -0.00408 0.01831 -0.02270 -0.08114 -0.02513
31 4S -0.00067 0.00420 0.00036 -0.01695 -0.00844
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00578 -0.01594 0.03973 -0.04385 -0.04555
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00237 -0.00418 0.01803 -0.05293 -0.03826
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ -0.00063 0.00299 -0.00141 -0.00732 -0.00313
41 8D 0 0.00090 -0.00299 0.00533 0.00044 -0.00253
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 -0.00001 0.00003 -0.00005 0.00002 0.00003
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00094 -0.00292 0.00472 -0.00476 -0.00495
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00012 -0.00042 0.00075 0.00096 0.00010
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.06628
7 6PY 0.00000 1.07555
8 6PZ 0.00000 0.00000 1.03632
9 7PX -0.16369 0.00000 0.00000 0.40251
10 7PY 0.00000 -0.18815 0.00000 0.00000 0.46635
11 7PZ 0.00000 0.00000 -0.08534 0.00000 0.00000
12 8PX -0.10697 0.00000 0.00000 0.26726 0.00000
13 8PY 0.00000 -0.12717 0.00000 0.00000 0.32130
14 8PZ 0.00000 0.00000 -0.02205 0.00000 0.00000
15 9PX -0.00645 0.00000 0.00000 0.01433 0.00000
16 9PY 0.00000 -0.01165 0.00000 0.00000 0.02749
17 9PZ 0.00000 0.00000 0.00403 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01463 0.00000 0.00000
19 10D+1 0.00564 0.00000 0.00000 -0.01500 0.00000
20 10D-1 0.00000 -0.00125 0.00000 0.00000 0.00242
21 10D+2 0.00000 0.00000 0.00020 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00666 0.00000 0.00000
24 11D+1 -0.00138 0.00000 0.00000 0.00410 0.00000
25 11D-1 0.00000 -0.00513 0.00000 0.00000 0.01347
26 11D+2 0.00000 0.00000 0.00024 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 -0.00646 0.00000 0.00000
29 2S 0.00000 0.00000 0.00880 0.00000 0.00000
30 3S 0.00000 0.00000 0.01928 0.00000 0.00000
31 4S 0.00000 0.00000 0.01233 0.00000 0.00000
32 5PX -0.03928 0.00000 0.00000 0.09651 0.00000
33 5PY 0.00000 0.01522 0.00000 0.00000 -0.04486
34 5PZ 0.00000 0.00000 0.08563 0.00000 0.00000
35 6PX -0.02595 0.00000 0.00000 0.06362 0.00000
36 6PY 0.00000 0.01714 0.00000 0.00000 -0.04773
37 6PZ 0.00000 0.00000 0.07013 0.00000 0.00000
38 7PX 0.00102 0.00000 0.00000 -0.00229 0.00000
39 7PY 0.00000 0.01124 0.00000 0.00000 -0.02829
40 7PZ 0.00000 0.00000 0.00580 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00410 0.00000 0.00000
42 8D+1 -0.00327 0.00000 0.00000 0.00816 0.00000
43 8D-1 0.00000 -0.00228 0.00000 0.00000 0.00565
44 8D+2 0.00000 0.00000 -0.00004 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00873 0.00000 0.00000
47 9D+1 -0.00688 0.00000 0.00000 0.01709 0.00000
48 9D-1 0.00000 -0.00352 0.00000 0.00000 0.00862
49 9D+2 0.00000 0.00000 -0.00007 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.20369
12 8PX 0.00000 0.17746
13 8PY 0.00000 0.00000 0.22545
14 8PZ 0.05353 0.00000 0.00000 0.02134
15 9PX 0.00000 0.00951 0.00000 0.00000 0.00051
16 9PY 0.00000 0.00000 0.02055 0.00000 0.00000
17 9PZ -0.00947 0.00000 0.00000 -0.00176 0.00000
18 10D 0 -0.03504 0.00000 0.00000 -0.00736 0.00000
19 10D+1 0.00000 -0.00996 0.00000 0.00000 -0.00053
20 10D-1 0.00000 0.00000 0.00481 0.00000 0.00000
21 10D+2 -0.00050 0.00000 0.00000 -0.00006 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01585 0.00000 0.00000 0.00175 0.00000
24 11D+1 0.00000 0.00272 0.00000 0.00000 0.00015
25 11D-1 0.00000 0.00000 0.00908 0.00000 0.00000
26 11D+2 -0.00055 0.00000 0.00000 -0.00010 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.01020 0.00000 0.00000 -0.01715 0.00000
29 2S -0.01143 0.00000 0.00000 0.03114 0.00000
30 3S -0.03373 0.00000 0.00000 0.03213 0.00000
31 4S -0.02651 0.00000 0.00000 -0.00156 0.00000
32 5PX 0.00000 0.06408 0.00000 0.00000 0.00344
33 5PY 0.00000 0.00000 -0.07345 0.00000 0.00000
34 5PZ -0.19956 0.00000 0.00000 -0.05410 0.00000
35 6PX 0.00000 0.04224 0.00000 0.00000 0.00226
36 6PY 0.00000 0.00000 -0.06276 0.00000 0.00000
37 6PZ -0.16162 0.00000 0.00000 -0.04109 0.00000
38 7PX 0.00000 -0.00152 0.00000 0.00000 -0.00008
39 7PY 0.00000 0.00000 -0.02327 0.00000 0.00000
40 7PZ -0.01285 0.00000 0.00000 -0.00316 0.00000
41 8D 0 -0.00998 0.00000 0.00000 -0.00193 0.00000
42 8D+1 0.00000 0.00542 0.00000 0.00000 0.00029
43 8D-1 0.00000 0.00000 0.00306 0.00000 0.00000
44 8D+2 0.00008 0.00000 0.00000 -0.00002 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.01919 0.00000 0.00000 -0.00377 0.00000
47 9D+1 0.00000 0.01135 0.00000 0.00000 0.00061
48 9D-1 0.00000 0.00000 0.00393 0.00000 0.00000
49 9D+2 0.00012 0.00000 0.00000 -0.00010 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00226
17 9PZ 0.00000 0.00051
18 10D 0 0.00000 0.00181 0.00650
19 10D+1 0.00000 0.00000 0.00000 0.00056
20 10D-1 0.00139 0.00000 0.00000 0.00000 0.00244
21 10D+2 0.00000 0.00003 0.00011 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00098 -0.00335 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00015 0.00000
25 11D-1 0.00071 0.00000 0.00000 0.00000 -0.00009
26 11D+2 0.00000 0.00003 0.00011 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 -0.00205 -0.00529 0.00000 0.00000
29 2S 0.00000 0.00383 0.01000 0.00000 0.00000
30 3S 0.00000 0.00551 0.01539 0.00000 0.00000
31 4S 0.00000 0.00176 0.00586 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.00360 0.00000
33 5PY -0.01951 0.00000 0.00000 0.00000 -0.03304
34 5PZ 0.00000 0.00920 0.03436 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 -0.00237 0.00000
36 6PY -0.01466 0.00000 0.00000 0.00000 -0.02329
37 6PZ 0.00000 0.00770 0.02839 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00009 0.00000
39 7PY -0.00316 0.00000 0.00000 0.00000 -0.00306
40 7PZ 0.00000 0.00062 0.00227 0.00000 0.00000
41 8D 0 0.00000 0.00054 0.00192 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 -0.00030 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00062
44 8D+2 0.00000 -0.00001 -0.00002 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00102 0.00365 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 -0.00064 0.00000
48 9D-1 -0.00029 0.00000 0.00000 0.00000 -0.00150
49 9D+2 0.00000 -0.00002 -0.00005 0.00000 0.00000
50 9D-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 -0.00007 0.00000 0.00207
24 11D+1 0.00000 0.00000 0.00000 0.00004
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00040
26 11D+2 0.00000 0.00000 -0.00006 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S -0.00011 0.00000 0.00712 0.00000 0.00000
29 2S 0.00021 0.00000 -0.01054 0.00000 0.00000
30 3S 0.00030 0.00000 -0.01417 0.00000 0.00000
31 4S 0.00010 0.00000 -0.00369 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00098 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00083
34 5PZ 0.00059 0.00000 -0.01611 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00065 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00011
37 6PZ 0.00047 0.00000 -0.01364 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 -0.00002 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.00063
40 7PZ 0.00003 0.00000 -0.00108 0.00000 0.00000
41 8D 0 0.00004 0.00000 -0.00107 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00008 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00021
44 8D+2 0.00000 0.00000 0.00002 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00007 0.00000 -0.00197 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00017 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00035
49 9D+2 0.00000 0.00000 0.00004 0.00000 0.00000
50 9D-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 2 O 1S -0.00009 0.00000 1.04689
29 2S 0.00015 0.00000 -0.09697 0.24576
30 3S 0.00023 0.00000 -0.14604 0.29837 0.36505
31 4S 0.00009 0.00000 -0.01870 0.03539 0.04539
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00059 0.00000 0.01932 -0.05360 -0.04688
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00048 0.00000 -0.00262 -0.01511 -0.00330
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00004 0.00000 -0.00158 0.00147 0.00304
41 8D 0 0.00003 0.00000 -0.00055 0.00045 0.00139
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 -0.00015 -0.00025 -0.00030
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00006 0.00000 -0.00390 0.00419 0.00683
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00063 -0.00141 -0.00173
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.00834
32 5PX 0.00000 0.02314
33 5PY 0.00000 0.00000 0.44856
34 5PZ 0.01895 0.00000 0.00000 0.23493
35 6PX 0.00000 0.01526 0.00000 0.00000 0.01006
36 6PY 0.00000 0.00000 0.31658 0.00000 0.00000
37 6PZ 0.01895 0.00000 0.00000 0.17895 0.00000
38 7PX 0.00000 -0.00055 0.00000 0.00000 -0.00036
39 7PY 0.00000 0.00000 0.04213 0.00000 0.00000
40 7PZ 0.00181 0.00000 0.00000 0.01271 0.00000
41 8D 0 0.00147 0.00000 0.00000 0.01192 0.00000
42 8D+1 0.00000 0.00196 0.00000 0.00000 0.00129
43 8D-1 0.00000 0.00000 0.00818 0.00000 0.00000
44 8D+2 -0.00004 0.00000 0.00000 -0.00004 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00315 0.00000 0.00000 0.02049 0.00000
47 9D+1 0.00000 0.00410 0.00000 0.00000 0.00270
48 9D-1 0.00000 0.00000 0.02015 0.00000 0.00000
49 9D+2 -0.00019 0.00000 0.00000 0.00044 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PY 0.22398
37 6PZ 0.00000 0.13973
38 7PX 0.00000 0.00000 0.00001
39 7PY 0.03057 0.00000 0.00000 0.00521
40 7PZ 0.00000 0.01033 0.00000 0.00000 0.00082
41 8D 0 0.00000 0.00928 0.00000 0.00000 0.00066
42 8D+1 0.00000 0.00000 -0.00005 0.00000 0.00000
43 8D-1 0.00555 0.00000 0.00000 0.00043 0.00000
44 8D+2 0.00000 -0.00005 0.00000 0.00000 -0.00001
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.01653 0.00000 0.00000 0.00126
47 9D+1 0.00000 0.00000 -0.00010 0.00000 0.00000
48 9D-1 0.01385 0.00000 0.00000 0.00134 0.00000
49 9D+2 0.00000 0.00016 0.00000 0.00000 -0.00001
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D 0 0.00069
42 8D+1 0.00000 0.00017
43 8D-1 0.00000 0.00000 0.00024
44 8D+2 -0.00001 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00118 0.00000 0.00000 -0.00001 0.00000
47 9D+1 0.00000 0.00035 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00052 0.00000 0.00000
49 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9D 0 0.00214
47 9D+1 0.00000 0.00073
48 9D-1 0.00000 0.00000 0.00115
49 9D+2 -0.00001 0.00000 0.00000 0.00001
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Cl 1S 2.17586
2 2S -0.17663 2.33027
3 3S -0.00363 -0.03860 0.54973
4 4S 0.00444 -0.10793 0.45885 0.63588
5 5S 0.00003 -0.00099 0.00442 0.04444 0.02511
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 2 O 1S 0.00000 0.00000 0.00001 0.00140 0.00071
29 2S 0.00000 0.00002 -0.00117 -0.01590 -0.00658
30 3S -0.00003 0.00124 -0.00824 -0.05368 -0.02051
31 4S -0.00002 0.00069 0.00022 -0.01762 -0.01221
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 -0.00007 0.00587 -0.00970 -0.00458
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00008 -0.00095 0.01406 -0.04818 -0.01881
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ -0.00002 0.00075 -0.00121 -0.00888 -0.00346
41 8D 0 0.00000 -0.00003 0.00096 0.00006 -0.00005
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00005 -0.00095 0.00371 -0.00281 -0.00064
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 2.14067
7 6PY 0.00000 2.15111
8 6PZ 0.00000 0.00000 2.07263
9 7PX -0.11850 0.00000 0.00000 0.85909
10 7PY 0.00000 -0.12802 0.00000 0.00000 0.93271
11 7PZ 0.00000 0.00000 -0.05807 0.00000 0.00000
12 8PX -0.02092 0.00000 0.00000 0.36254 0.00000
13 8PY 0.00000 -0.02278 0.00000 0.00000 0.39802
14 8PZ 0.00000 0.00000 -0.00395 0.00000 0.00000
15 9PX -0.00031 0.00000 0.00000 0.00685 0.00000
16 9PY 0.00000 -0.00049 0.00000 0.00000 0.01110
17 9PZ 0.00000 0.00000 0.00017 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 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00004 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00094 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00041 0.00000 0.00000
32 5PX -0.00001 0.00000 0.00000 0.00089 0.00000
33 5PY 0.00000 0.00001 0.00000 0.00000 -0.00224
34 5PZ 0.00000 0.00000 -0.00087 0.00000 0.00000
35 6PX -0.00019 0.00000 0.00000 0.00354 0.00000
36 6PY 0.00000 0.00056 0.00000 0.00000 -0.01495
37 6PZ 0.00000 0.00000 -0.00809 0.00000 0.00000
38 7PX 0.00010 0.00000 0.00000 -0.00224 0.00000
39 7PY 0.00000 0.00041 0.00000 0.00000 -0.00974
40 7PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
41 8D 0 0.00000 0.00000 -0.00008 0.00000 0.00000
42 8D+1 -0.00001 0.00000 0.00000 0.00077 0.00000
43 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00061
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 -0.00136 0.00000 0.00000
47 9D+1 -0.00046 0.00000 0.00000 0.00832 0.00000
48 9D-1 0.00000 -0.00028 0.00000 0.00000 0.00507
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.40738
12 8PX 0.00000 0.40266
13 8PY 0.00000 0.00000 0.45089
14 8PZ 0.06631 0.00000 0.00000 0.04269
15 9PX 0.00000 0.01519 0.00000 0.00000 0.00153
16 9PY 0.00000 0.00000 0.02603 0.00000 0.00000
17 9PZ -0.00382 0.00000 0.00000 -0.00223 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 2 O 1S -0.00022 0.00000 0.00000 0.00228 0.00000
29 2S 0.00245 0.00000 0.00000 -0.02182 0.00000
30 3S 0.01631 0.00000 0.00000 -0.03629 0.00000
31 4S 0.00821 0.00000 0.00000 0.00139 0.00000
32 5PX 0.00000 -0.00174 0.00000 0.00000 -0.00048
33 5PY 0.00000 0.00000 -0.01292 0.00000 0.00000
34 5PZ 0.05575 0.00000 0.00000 0.01491 0.00000
35 6PX 0.00000 -0.00504 0.00000 0.00000 -0.00164
36 6PY 0.00000 0.00000 -0.04569 0.00000 0.00000
37 6PZ 0.11850 0.00000 0.00000 0.02535 0.00000
38 7PX 0.00000 -0.00566 0.00000 0.00000 -0.00073
39 7PY 0.00000 0.00000 -0.02404 0.00000 0.00000
40 7PZ 0.00047 0.00000 0.00000 -0.00042 0.00000
41 8D 0 0.00298 0.00000 0.00000 0.00010 0.00000
42 8D+1 0.00000 0.00066 0.00000 0.00000 0.00001
43 8D-1 0.00000 0.00000 0.00045 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.01168 0.00000 0.00000 -0.00004 0.00000
47 9D+1 0.00000 0.00622 0.00000 0.00000 0.00007
48 9D-1 0.00000 0.00000 0.00285 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00452
17 9PZ 0.00000 0.00103
18 10D 0 0.00000 0.00000 0.01300
19 10D+1 0.00000 0.00000 0.00000 0.00257
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00487
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 -0.00398 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00036 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00010
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 2 O 1S 0.00000 0.00017 -0.00021 0.00000 0.00000
29 2S 0.00000 -0.00174 0.00328 0.00000 0.00000
30 3S 0.00000 -0.00483 0.00644 0.00000 0.00000
31 4S 0.00000 -0.00210 0.00054 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00224 0.00000
33 5PY -0.00220 0.00000 0.00000 0.00000 0.00449
34 5PZ 0.00000 0.00020 0.01372 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00482 0.00000
36 6PY -0.00849 0.00000 0.00000 0.00000 0.01027
37 6PZ 0.00000 0.00124 0.01026 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00009 0.00000
39 7PY -0.00470 0.00000 0.00000 0.00000 0.00048
40 7PZ 0.00000 0.00046 -0.00018 0.00000 0.00000
41 8D 0 0.00000 0.00001 0.00074 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00013 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00017
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00015 0.00076 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00080 0.00000
48 9D-1 -0.00006 0.00000 0.00000 0.00000 0.00107
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-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 0.00413
24 11D+1 0.00000 0.00000 0.00000 0.00015
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00080
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 2 O 1S 0.00000 0.00000 0.00133 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00893 0.00000 0.00000
30 3S 0.00000 0.00000 -0.01406 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00129 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.00140 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00031
34 5PZ 0.00000 0.00000 -0.00362 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 -0.00262 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 -0.00012
37 6PZ 0.00000 0.00000 -0.00062 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 -0.00008 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00039
40 7PZ 0.00000 0.00000 0.00042 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 -0.00003 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00005
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00036 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 -0.00020 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00025
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-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 2 O 1S 0.00000 0.00000 2.09379
29 2S 0.00000 0.00000 -0.04367 0.49152
30 3S 0.00000 0.00000 -0.05369 0.47275 0.73009
31 4S 0.00000 0.00000 -0.00262 0.02746 0.06624
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.01667
32 5PX 0.00000 0.50475
33 5PY 0.00000 0.00000 0.89713
34 5PZ 0.00000 0.00000 0.00000 0.46986
35 6PX 0.00000 0.16803 0.00000 0.00000 0.22260
36 6PY 0.00000 0.00000 0.31738 0.00000 0.00000
37 6PZ 0.00000 0.00000 0.00000 0.17940 0.00000
38 7PX 0.00000 0.00306 0.00000 0.00000 0.00889
39 7PY 0.00000 0.00000 0.01102 0.00000 0.00000
40 7PZ 0.00000 0.00000 0.00000 0.00332 0.00000
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PY 0.44797
37 6PZ 0.00000 0.27946
38 7PX 0.00000 0.00000 0.00134
39 7PY 0.03490 0.00000 0.00000 0.01043
40 7PZ 0.00000 0.01179 0.00000 0.00000 0.00164
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D 0 0.00138
42 8D+1 0.00000 0.00041
43 8D-1 0.00000 0.00000 0.00048
44 8D+2 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00121 0.00000 0.00000 0.00000 0.00000
47 9D+1 0.00000 0.00047 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00053 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9D 0 0.00427
47 9D+1 0.00000 0.00209
48 9D-1 0.00000 0.00000 0.00230
49 9D+2 0.00000 0.00000 0.00000 0.00002
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Cl 1S 2.00011 1.00005 1.00005 0.00000
2 2S 2.00684 1.00342 1.00342 0.00000
3 3S 0.98499 0.49250 0.49250 0.00000
4 4S 0.88037 0.44018 0.44018 0.00000
5 5S 0.00688 0.00344 0.00344 0.00000
6 6PX 2.00037 1.00020 1.00017 0.00003
7 6PY 2.00052 1.00026 1.00026 0.00000
8 6PZ 1.99895 0.99947 0.99947 0.00000
9 7PX 1.12126 0.58857 0.53269 0.05587
10 7PY 1.19256 0.59628 0.59628 0.00000
11 7PZ 0.62791 0.31396 0.31396 0.00000
12 8PX 0.75391 0.38973 0.36418 0.02556
13 8PY 0.77283 0.38641 0.38641 0.00000
14 8PZ 0.08828 0.04414 0.04414 0.00000
15 9PX 0.02048 0.01033 0.01015 0.00018
16 9PY 0.02572 0.01286 0.01286 0.00000
17 9PZ -0.01131 -0.00565 -0.00565 0.00000
18 10D 0 0.04436 0.02218 0.02218 0.00000
19 10D+1 0.01028 0.00879 0.00150 0.00729
20 10D-1 0.02125 0.01063 0.01063 0.00000
21 10D+2 0.00001 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.02625 -0.01313 -0.01313 0.00000
24 11D+1 -0.00454 -0.00390 -0.00064 -0.00325
25 11D-1 0.00035 0.00018 0.00018 0.00000
26 11D+2 0.00001 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 1.99929 0.99964 0.99964 0.00000
29 2S 0.89763 0.44881 0.44881 0.00000
30 3S 1.10079 0.55039 0.55039 0.00000
31 4S 0.08517 0.04259 0.04259 0.00000
32 5PX 0.67534 0.63634 0.03899 0.59735
33 5PY 1.21236 0.60618 0.60618 0.00000
34 5PZ 0.72418 0.36209 0.36209 0.00000
35 6PX 0.39840 0.35516 0.04324 0.31191
36 6PY 0.74184 0.37092 0.37092 0.00000
37 6PZ 0.56348 0.28174 0.28174 0.00000
38 7PX 0.00479 0.00627 -0.00148 0.00775
39 7PY 0.01915 0.00958 0.00958 0.00000
40 7PZ 0.00464 0.00232 0.00232 0.00000
41 8D 0 0.00728 0.00364 0.00364 0.00000
42 8D+1 0.00240 0.00119 0.00121 -0.00002
43 8D-1 0.00218 0.00109 0.00109 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.01639 0.00819 0.00819 0.00000
47 9D+1 0.01731 0.00732 0.00999 -0.00267
48 9D-1 0.01123 0.00561 0.00561 0.00000
49 9D+2 0.00002 0.00001 0.00001 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Cl 16.623428 -0.107300
2 O -0.107300 8.591172
Atomic-Atomic Spin Densities.
1 2
1 Cl 0.165061 -0.079385
2 O -0.079385 0.993708
Mulliken charges and spin densities:
1 2
1 Cl 0.483872 0.085677
2 O -0.483872 0.914323
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Cl 0.483872 0.085677
2 O -0.483872 0.914323
Electronic spatial extent (au): <R**2>= 88.4723
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.7174 Tot= 0.7174
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -17.1706 YY= -18.3919 ZZ= -17.1594
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.4033 YY= -0.8179 ZZ= 0.4146
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4258 XYY= 0.0000
XXY= 0.0000 XXZ= -1.5532 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.7887 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -17.0464 YYYY= -18.7180 ZZZZ= -67.9910 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.9607 XXZZ= -14.3682 YYZZ= -16.3191
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.518827533427D+01 E-N=-1.361869747172D+03 KE= 5.342787919984D+02
Symmetry A1 KE= 4.348142159061D+02
Symmetry A2 KE= 1.408643465783D-36
Symmetry B1 KE= 4.847053033824D+01
Symmetry B2 KE= 5.099404575406D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.916890 137.134924
2 O -20.712517 29.213471
3 O -10.639351 21.783646
4 O -8.107376 20.619868
5 O -8.104756 20.652446
6 O -8.101757 20.657447
7 O -1.475353 2.831849
8 O -1.068027 3.295419
9 O -0.733588 2.238823
10 O -0.666618 2.527931
11 O -0.660671 2.225805
12 O -0.483923 2.600753
13 O -0.459161 2.714029
14 V 0.067114 0.753500
15 V 0.125680 0.394215
16 V 0.128268 0.265988
17 V 0.131380 0.261810
18 V 0.185532 1.892987
19 V 0.214205 0.459113
20 V 0.224132 0.352166
21 V 0.234691 0.385885
22 V 0.391692 0.851367
23 V 0.438730 0.764137
24 V 0.438840 0.763947
25 V 0.518580 1.007200
26 V 0.530981 1.032350
27 V 0.687715 2.140705
28 V 0.866012 2.165743
29 V 0.866156 3.246486
30 V 0.874045 3.215546
31 V 0.981313 1.232120
32 V 0.981687 1.221612
33 V 1.082821 2.801850
34 V 1.108908 1.662526
35 V 1.132199 1.668179
36 V 1.318074 3.013314
37 V 1.347677 2.414611
38 V 1.348085 2.404004
39 V 1.349997 3.035321
40 V 1.357070 3.477622
41 V 1.493651 3.420285
42 V 1.499302 2.983829
43 V 1.530990 3.027262
44 V 1.724233 3.968250
45 V 2.786228 5.555767
46 V 3.460086 4.795409
47 V 3.466768 4.790280
48 V 3.563012 4.929656
49 V 3.613530 4.930069
50 V 3.617089 5.041719
Total kinetic energy from orbitals= 5.369928207070D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.565961 -0.321630 -0.244331
2 Atom 3.625334 -1.812450 -1.812884
--------------------------------------------------------
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 -0.3216 -16.833 -6.007 -5.615 0.0000 1.0000 0.0000
1 Cl(35) Bbb -0.2443 -12.788 -4.563 -4.266 0.0000 0.0000 1.0000
Bcc 0.5660 29.621 10.570 9.881 1.0000 0.0000 0.0000
Baa -1.8129 131.179 46.808 43.757 0.0000 0.0000 1.0000
2 O(17) Bbb -1.8125 131.148 46.797 43.746 0.0000 1.0000 0.0000
Bcc 3.6253 -262.327 -93.605 -87.503 1.0000 0.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 6.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1O1(2)\LOOS\04-Apr-
2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59
262773\\Version=ES64L-G09RevD.01\HF=-534.2626927\MP2=-534.5756405\MP3=
-534.5939374\PUHF=-534.2626927\PMP2-0=-534.5756405\MP4SDQ=-534.6004038
\CCSD=-534.6045311\CCSD(T)=-534.6157488\RMSD=8.812e-10\PG=C*V [C*(O1Cl
1)]\\@
I do not feel obliged to believe that the same God who
has endowed us with sense, reason, and intellect has
intended us to forgo their use.
--Galileo Galilei
Job cpu time: 0 days 0 hours 32 minutes 3.2 seconds.
File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:47:41 2019.
Reference in New Issue View Git Blame Copy Permalink