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srDFT_G2/Ref/Molecules/g09/VDZ/Cl2.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=Cl2.inp
Output=Cl2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39890.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39891.
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
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:53:17 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Cl
Cl 1 R
Variables:
R 2.01648
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 35
AtmWgt= 34.9688527 34.9688527
NucSpn= 3 3
AtZEff= 0.0000000 0.0000000
NQMom= -8.1650000 -8.1650000
NMagM= 0.8218740 0.8218740
AtZNuc= 17.0000000 17.0000000
Leave Link 101 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.000000
2 17 0 0.000000 0.000000 2.016482
---------------------------------------------------------------------
Stoichiometry Cl2
Framework group D*H[C*(Cl.Cl)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 1.008241
2 17 0 0.000000 0.000000 -1.008241
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842
Leave Link 202 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 20 primitive shells out of 100 were deleted.
AO basis set (Overlap normalization):
Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714
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 1.905299592714
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 1.905299592714
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 1.905299592714
0.1938000000D+00 0.1000000000D+01
Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.905299592714
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 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.905299592714
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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.905299592714
0.1620000000D+00 0.1000000000D+01
Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.905299592714
0.6000000000D+00 0.1000000000D+01
Atom Cl2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.905299592714
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 Cl2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.905299592714
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 Cl2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.905299592714
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 Cl2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.905299592714
0.1938000000D+00 0.1000000000D+01
Atom Cl2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.905299592714
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 Cl2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.905299592714
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 Cl2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.905299592714
0.1620000000D+00 0.1000000000D+01
Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.905299592714
0.6000000000D+00 0.1000000000D+01
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 4 symmetry adapted basis functions of B2U symmetry.
There are 4 symmetry adapted basis functions of B3U symmetry.
36 basis functions, 142 primitive gaussians, 38 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 75.8410911085 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= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 36 RedAO= T EigKep= 5.37D-02 NBF= 9 1 4 4 1 9 4 4
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
Leave Link 302 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.62D-01 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= -918.058529251770
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG)
(PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU)
(SGG) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1111012.
IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865
LenX= 33465865 LenY= 33463980
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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -918.937474776071
DIIS: error= 6.85D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -918.937474776071 IErMin= 1 ErrMin= 6.85D-02
ErrMax= 6.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-02 BMatP= 8.29D-02
IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.472 Goal= None Shift= 0.000
GapD= 0.472 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.71D-03 MaxDP=2.33D-02 OVMax= 1.10D-02
Cycle 2 Pass 1 IDiag 1:
E= -918.959729201021 Delta-E= -0.022254424951 Rises=F Damp=F
DIIS: error= 5.97D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -918.959729201021 IErMin= 2 ErrMin= 5.97D-03
ErrMax= 5.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 8.29D-02
IDIUse=3 WtCom= 9.40D-01 WtEn= 5.97D-02
Coeff-Com: 0.284D-01 0.972D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.267D-01 0.973D+00
Gap= 0.478 Goal= None Shift= 0.000
RMSDP=1.03D-03 MaxDP=7.44D-03 DE=-2.23D-02 OVMax= 1.28D-02
Cycle 3 Pass 1 IDiag 1:
E= -918.960823268707 Delta-E= -0.001094067686 Rises=F Damp=F
DIIS: error= 2.42D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -918.960823268707 IErMin= 3 ErrMin= 2.42D-03
ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.05D-03
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02
Coeff-Com: -0.100D-01 0.193D+00 0.817D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.978D-02 0.188D+00 0.822D+00
Gap= 0.478 Goal= None Shift= 0.000
RMSDP=2.37D-04 MaxDP=1.98D-03 DE=-1.09D-03 OVMax= 1.06D-03
Cycle 4 Pass 1 IDiag 1:
E= -918.960941033184 Delta-E= -0.000117764477 Rises=F Damp=F
DIIS: error= 3.71D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -918.960941033184 IErMin= 4 ErrMin= 3.71D-04
ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 1.10D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03
Coeff-Com: 0.158D-02-0.801D-01-0.194D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.158D-02-0.798D-01-0.194D+00 0.127D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=5.67D-05 MaxDP=3.74D-04 DE=-1.18D-04 OVMax= 9.12D-04
Cycle 5 Pass 1 IDiag 1:
E= -918.960946024013 Delta-E= -0.000004990829 Rises=F Damp=F
DIIS: error= 3.06D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -918.960946024013 IErMin= 5 ErrMin= 3.06D-05
ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01
Coeff: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=5.15D-06 MaxDP=3.16D-05 DE=-4.99D-06 OVMax= 5.50D-05
Cycle 6 Pass 1 IDiag 1:
E= -918.960946059657 Delta-E= -0.000000035644 Rises=F Damp=F
DIIS: error= 5.54D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -918.960946059657 IErMin= 6 ErrMin= 5.54D-06
ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 1.92D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01
Coeff: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=1.09D-06 MaxDP=1.32D-05 DE=-3.56D-08 OVMax= 6.74D-06
Cycle 7 Pass 1 IDiag 1:
E= -918.960946060623 Delta-E= -0.000000000966 Rises=F Damp=F
DIIS: error= 6.16D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -918.960946060623 IErMin= 7 ErrMin= 6.16D-07
ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-12 BMatP= 5.85D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01
Coeff-Com: 0.111D+01
Coeff: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01
Coeff: 0.111D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=1.69D-07 MaxDP=1.57D-06 DE=-9.66D-10 OVMax= 9.17D-07
Cycle 8 Pass 1 IDiag 1:
E= -918.960946060641 Delta-E= -0.000000000017 Rises=F Damp=F
DIIS: error= 4.65D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -918.960946060641 IErMin= 8 ErrMin= 4.65D-08
ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-14 BMatP= 8.98D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02
Coeff-Com: -0.185D+00 0.117D+01
Coeff: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02
Coeff: -0.185D+00 0.117D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=1.30D-08 MaxDP=8.33D-08 DE=-1.71D-11 OVMax= 5.46D-08
Cycle 9 Pass 1 IDiag 1:
E= -918.960946060641 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.91D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -918.960946060641 IErMin= 9 ErrMin= 3.91D-09
ErrMax= 3.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-16 BMatP= 5.85D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02
Coeff-Com: 0.253D-01-0.203D+00 0.118D+01
Coeff: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02
Coeff: 0.253D-01-0.203D+00 0.118D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=1.06D-09 MaxDP=1.20D-08 DE=-4.55D-13 OVMax= 6.59D-09
SCF Done: E(ROHF) = -918.960946061 A.U. after 9 cycles
NFock= 9 Conv=0.11D-08 -V/T= 1.9999
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.190747799908D+02 PE=-2.339903072157D+03 EE= 4.260262549967D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.62D-01 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 3.15D-04
Largest core mixing into a valence orbital is 2.15D-04
Largest valence mixing into a core orbital is 3.15D-04
Largest core mixing into a valence orbital is 2.15D-04
Range of M.O.s used for correlation: 11 36
NBasis= 36 NAE= 17 NBE= 17 NFC= 10 NFV= 0
NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19
Singles contribution to E2= -0.1879726776D-16
Leave Link 801 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33344091
LASXX= 6117 LTotXX= 6117 LenRXX= 13659
LTotAB= 7542 MaxLAS= 77714 LenRXY= 0
NonZer= 19776 LenScr= 720896 LnRSAI= 77714
LnScr1= 720896 LExtra= 0 Total= 1533165
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
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= 4 MOrb= 7 LenV= 33344091
LASXX= 6117 LTotXX= 6117 LenRXX= 10204
LTotAB= 4087 MaxLAS= 77714 LenRXY= 0
NonZer= 16321 LenScr= 720896 LnRSAI= 77714
LnScr1= 720896 LExtra= 0 Total= 1529710
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1346980953D-01 E2= -0.3548868901D-01
alpha-beta T2 = 0.7709378789D-01 E2= -0.1999699650D+00
beta-beta T2 = 0.1346980953D-01 E2= -0.3548868901D-01
ANorm= 0.1050729940D+01
E2 = -0.2709473430D+00 EUMP2 = -0.91923189340364D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.91896094606D+03 E(PMP2)= -0.91923189340D+03
Leave Link 804 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 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=1046801.
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= 666 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= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.30502801D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.7250537D-02 conv= 1.00D-05.
RLE energy= -0.2650789093
E3= -0.24504449D-01 EROMP3= -0.91925639785D+03
E4(SDQ)= -0.10915661D-02 ROMP4(SDQ)= -0.91925748942D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.26494899 E(Corr)= -919.22589505
NORM(A)= 0.10482630D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.6910416D-01 conv= 1.00D-05.
RLE energy= -0.2720060915
DE(Corr)= -0.28910077 E(CORR)= -919.25004683 Delta=-2.42D-02
NORM(A)= 0.10508625D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.8911490D-01 conv= 1.00D-05.
RLE energy= -0.2794572304
DE(Corr)= -0.29066405 E(CORR)= -919.25161011 Delta=-1.56D-03
NORM(A)= 0.10542132D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.0510099D-01 conv= 1.00D-05.
RLE energy= -0.2946625283
DE(Corr)= -0.29240114 E(CORR)= -919.25334720 Delta=-1.74D-03
NORM(A)= 0.10620719D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2704308D-02 conv= 1.00D-05.
RLE energy= -0.2961926867
DE(Corr)= -0.29611002 E(CORR)= -919.25705608 Delta=-3.71D-03
NORM(A)= 0.10630135D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.1648064D-03 conv= 1.00D-05.
RLE energy= -0.2965580384
DE(Corr)= -0.29646991 E(CORR)= -919.25741597 Delta=-3.60D-04
NORM(A)= 0.10632494D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.1479118D-04 conv= 1.00D-05.
RLE energy= -0.2965607117
DE(Corr)= -0.29655944 E(CORR)= -919.25750550 Delta=-8.95D-05
NORM(A)= 0.10632562D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2786652D-04 conv= 1.00D-05.
RLE energy= -0.2965605256
DE(Corr)= -0.29656079 E(CORR)= -919.25750685 Delta=-1.35D-06
NORM(A)= 0.10632552D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.9179185D-05 conv= 1.00D-05.
RLE energy= -0.2965602916
DE(Corr)= -0.29656023 E(CORR)= -919.25750629 Delta= 5.66D-07
NORM(A)= 0.10632550D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.6622364D-05 conv= 1.00D-05.
RLE energy= -0.2965604102
DE(Corr)= -0.29656036 E(CORR)= -919.25750642 Delta=-1.35D-07
NORM(A)= 0.10632550D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.7871744D-06 conv= 1.00D-05.
RLE energy= -0.2965603540
DE(Corr)= -0.29656035 E(CORR)= -919.25750641 Delta= 1.10D-08
NORM(A)= 0.10632550D+01
CI/CC converged in 11 iterations to DelEn= 1.10D-08 Conv= 1.00D-07 ErrA1= 6.79D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 13 13 18 18 -0.110911D+00
Largest amplitude= 1.11D-01
Time for triples= 5.44 seconds.
T4(CCSD)= -0.65035530D-02
T5(CCSD)= 0.10385113D-03
CCSD(T)= -0.91926390611D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:53:43 2019, MaxMem= 33554432 cpu: 11.2
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG)
(PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU)
(SGG) (PIG) (PIG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757
Alpha occ. eigenvalues -- -8.08736 -8.08216 -8.08216 -8.08215 -8.08215
Alpha occ. eigenvalues -- -1.21558 -1.02011 -0.59173 -0.56610 -0.56610
Alpha occ. eigenvalues -- -0.44772 -0.44772
Alpha virt. eigenvalues -- 0.03141 0.62194 0.67900 0.70381 0.70381
Alpha virt. eigenvalues -- 0.75869 0.75869 0.76329 0.78612 0.78612
Alpha virt. eigenvalues -- 0.91563 0.91563 0.96425 0.97241 0.97241
Alpha virt. eigenvalues -- 1.05859 1.16210 1.16210 1.62344
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757
1 1 Cl 1S 0.70812 0.70812 -0.19748 -0.19744 -0.00127
2 2S -0.00354 -0.00351 0.73284 0.73325 0.00467
3 3S 0.00053 0.00062 0.02436 0.02549 -0.00066
4 4S -0.00027 -0.00049 -0.00626 -0.01001 0.00023
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00004 -0.00004 -0.00417 -0.00415 0.70626
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.00084 -0.00072 0.00228
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00014 0.00027 0.00261 0.00034
14 8D 0 0.00000 -0.00002 -0.00009 -0.00011 -0.00043
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.70812 -0.70812 -0.19748 0.19744 -0.00127
20 2S -0.00354 0.00351 0.73284 -0.73325 0.00467
21 3S 0.00053 -0.00062 0.02436 -0.02549 -0.00066
22 4S -0.00027 0.00049 -0.00626 0.01001 0.00023
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00004 -0.00004 0.00417 -0.00415 -0.70626
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00084 -0.00072 -0.00228
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00014 -0.00027 0.00261 -0.00034
32 8D 0 0.00000 0.00002 -0.00009 0.00011 -0.00043
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O
Eigenvalues -- -8.08736 -8.08216 -8.08216 -8.08215 -8.08215
1 1 Cl 1S -0.00124 0.00000 0.00000 0.00000 0.00000
2 2S 0.00454 0.00000 0.00000 0.00000 0.00000
3 3S -0.00057 0.00000 0.00000 0.00000 0.00000
4 4S 0.00019 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.70697 0.70700 0.00000
6 5PY 0.00000 0.70697 0.00000 0.00000 0.70700
7 5PZ 0.70640 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00013 0.00001 0.00000
9 6PY 0.00000 0.00013 0.00000 0.00000 0.00001
10 6PZ 0.00201 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00091 0.00126 0.00000
12 7PY 0.00000 0.00091 0.00000 0.00000 0.00126
13 7PZ 0.00033 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00021 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 -0.00021 -0.00026 0.00000
16 8D-1 0.00000 -0.00021 0.00000 0.00000 -0.00026
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00124 0.00000 0.00000 0.00000 0.00000
20 2S -0.00454 0.00000 0.00000 0.00000 0.00000
21 3S 0.00057 0.00000 0.00000 0.00000 0.00000
22 4S -0.00019 0.00000 0.00000 0.00000 0.00000
23 5PX 0.00000 0.00000 0.70697 -0.70700 0.00000
24 5PY 0.00000 0.70697 0.00000 0.00000 -0.70700
25 5PZ 0.70640 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00013 -0.00001 0.00000
27 6PY 0.00000 0.00013 0.00000 0.00000 -0.00001
28 6PZ 0.00201 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00091 -0.00126 0.00000
30 7PY 0.00000 0.00091 0.00000 0.00000 -0.00126
31 7PZ 0.00033 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00021 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00021 -0.00026 0.00000
34 8D-1 0.00000 0.00021 0.00000 0.00000 -0.00026
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
Eigenvalues -- -1.21558 -1.02011 -0.59173 -0.56610 -0.56610
1 1 Cl 1S 0.05642 0.06067 0.01570 0.00000 0.00000
2 2S -0.20242 -0.21865 -0.05751 0.00000 0.00000
3 3S 0.33965 0.37134 0.09925 0.00000 0.00000
4 4S 0.33830 0.42861 0.17404 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.18510
6 5PY 0.00000 0.00000 0.00000 -0.18510 0.00000
7 5PZ 0.04235 -0.03129 -0.18723 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.45061
9 6PY 0.00000 0.00000 0.00000 0.45061 0.00000
10 6PZ -0.09274 0.07060 0.44803 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.30723
12 7PY 0.00000 0.00000 0.00000 0.30723 0.00000
13 7PZ -0.02984 0.02341 0.26115 0.00000 0.00000
14 8D 0 0.03226 -0.01096 -0.06885 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.03251
16 8D-1 0.00000 0.00000 0.00000 -0.03251 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.05642 -0.06067 0.01570 0.00000 0.00000
20 2S -0.20242 0.21865 -0.05751 0.00000 0.00000
21 3S 0.33965 -0.37134 0.09925 0.00000 0.00000
22 4S 0.33830 -0.42861 0.17404 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.18510
24 5PY 0.00000 0.00000 0.00000 -0.18510 0.00000
25 5PZ -0.04235 -0.03129 0.18723 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.45061
27 6PY 0.00000 0.00000 0.00000 0.45061 0.00000
28 6PZ 0.09274 0.07060 -0.44803 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.30723
30 7PY 0.00000 0.00000 0.00000 0.30723 0.00000
31 7PZ 0.02984 0.02341 -0.26115 0.00000 0.00000
32 8D 0 0.03226 0.01096 -0.06885 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.03251
34 8D-1 0.00000 0.00000 0.00000 0.03251 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- -0.44772 -0.44772 0.03141 0.62194 0.67900
1 1 Cl 1S 0.00000 0.00000 -0.01878 0.00280 -0.01984
2 2S 0.00000 0.00000 0.08245 0.02454 0.02039
3 3S 0.00000 0.00000 -0.10301 0.07627 -0.22213
4 4S 0.00000 0.00000 -0.41101 0.02403 -0.26902
5 5PX -0.19878 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.19878 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.18465 0.10513 0.21367
8 6PX 0.49196 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.49196 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.44226 -0.50077 -0.82474
11 7PX 0.38507 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.38507 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.70908 0.59213 1.21298
14 8D 0 0.00000 0.00000 0.05332 0.47546 -0.07032
15 8D+1 0.01271 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.01271 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.01878 0.00280 0.01984
20 2S 0.00000 0.00000 -0.08245 0.02454 -0.02039
21 3S 0.00000 0.00000 0.10301 0.07627 0.22213
22 4S 0.00000 0.00000 0.41101 0.02403 0.26902
23 5PX 0.19878 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.19878 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.18465 -0.10513 0.21367
26 6PX -0.49196 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 -0.49196 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.44226 0.50077 -0.82474
29 7PX -0.38507 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 -0.38507 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.70908 -0.59213 1.21298
32 8D 0 0.00000 0.00000 -0.05332 0.47546 0.07032
33 8D+1 0.01271 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.01271 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGG)--V
Eigenvalues -- 0.70381 0.70381 0.75869 0.75869 0.76329
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07817
2 2S 0.00000 0.00000 0.00000 0.00000 -0.14300
3 3S 0.00000 0.00000 0.00000 0.00000 -1.18985
4 4S 0.00000 0.00000 0.00000 0.00000 1.20182
5 5PX 0.00000 -0.20733 0.00000 0.20133 0.00000
6 5PY -0.20733 0.00000 0.20133 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.06721
8 6PX 0.00000 0.80737 0.00000 -0.82396 0.00000
9 6PY 0.80737 0.00000 -0.82396 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.26555
11 7PX 0.00000 -0.67382 0.00000 0.97755 0.00000
12 7PY -0.67382 0.00000 0.97755 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.30074
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.14893
15 8D+1 0.00000 0.21149 0.00000 0.15881 0.00000
16 8D-1 0.21149 0.00000 0.15881 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07817
20 2S 0.00000 0.00000 0.00000 0.00000 -0.14300
21 3S 0.00000 0.00000 0.00000 0.00000 -1.18985
22 4S 0.00000 0.00000 0.00000 0.00000 1.20182
23 5PX 0.00000 -0.20733 0.00000 -0.20133 0.00000
24 5PY -0.20733 0.00000 -0.20133 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06721
26 6PX 0.00000 0.80737 0.00000 0.82396 0.00000
27 6PY 0.80737 0.00000 0.82396 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.26555
29 7PX 0.00000 -0.67382 0.00000 -0.97755 0.00000
30 7PY -0.67382 0.00000 -0.97755 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.30074
32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.14893
33 8D+1 0.00000 -0.21149 0.00000 0.15881 0.00000
34 8D-1 -0.21149 0.00000 0.15881 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGU)--V
Eigenvalues -- 0.78612 0.78612 0.91563 0.91563 0.96425
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07524
2 2S 0.00000 0.00000 0.00000 0.00000 -0.21711
3 3S 0.00000 0.00000 0.00000 0.00000 -1.25910
4 4S 0.00000 0.00000 0.00000 0.00000 1.78854
5 5PX 0.00000 0.06192 0.00000 0.00000 0.00000
6 5PY 0.06192 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06284
8 6PX 0.00000 -0.27196 0.00000 0.00000 0.00000
9 6PY -0.27196 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.25250
11 7PX 0.00000 0.31805 0.00000 0.00000 0.00000
12 7PY 0.31805 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.73317
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.32452
15 8D+1 0.00000 0.64355 0.00000 0.00000 0.00000
16 8D-1 0.64355 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.70261 0.00000
18 8D-2 0.00000 0.00000 0.70261 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.07524
20 2S 0.00000 0.00000 0.00000 0.00000 0.21711
21 3S 0.00000 0.00000 0.00000 0.00000 1.25910
22 4S 0.00000 0.00000 0.00000 0.00000 -1.78854
23 5PX 0.00000 0.06192 0.00000 0.00000 0.00000
24 5PY 0.06192 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06284
26 6PX 0.00000 -0.27196 0.00000 0.00000 0.00000
27 6PY -0.27196 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.25250
29 7PX 0.00000 0.31805 0.00000 0.00000 0.00000
30 7PY 0.31805 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.73317
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.32452
33 8D+1 0.00000 -0.64355 0.00000 0.00000 0.00000
34 8D-1 -0.64355 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.70261 0.00000
36 8D-2 0.00000 0.00000 0.70261 0.00000 0.00000
31 32 33 34 35
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.97241 0.97241 1.05859 1.16210 1.16210
1 1 Cl 1S 0.00000 0.00000 -0.03614 0.00000 0.00000
2 2S 0.00000 0.00000 -0.04956 0.00000 0.00000
3 3S 0.00000 0.00000 -0.52994 0.00000 0.00000
4 4S 0.00000 0.00000 0.31083 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.04898
6 5PY 0.00000 0.00000 0.00000 -0.04898 0.00000
7 5PZ 0.00000 0.00000 -0.17719 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.23623
9 6PY 0.00000 0.00000 0.00000 0.23623 0.00000
10 6PZ 0.00000 0.00000 0.73758 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.39975
12 7PY 0.00000 0.00000 0.00000 -0.39975 0.00000
13 7PZ 0.00000 0.00000 -0.57437 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.42198 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.73832
16 8D-1 0.00000 0.00000 0.00000 0.73832 0.00000
17 8D+2 0.00000 0.71169 0.00000 0.00000 0.00000
18 8D-2 0.71169 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 -0.03614 0.00000 0.00000
20 2S 0.00000 0.00000 -0.04956 0.00000 0.00000
21 3S 0.00000 0.00000 -0.52994 0.00000 0.00000
22 4S 0.00000 0.00000 0.31083 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.04898
24 5PY 0.00000 0.00000 0.00000 0.04898 0.00000
25 5PZ 0.00000 0.00000 0.17719 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.23623
27 6PY 0.00000 0.00000 0.00000 -0.23623 0.00000
28 6PZ 0.00000 0.00000 -0.73758 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.39975
30 7PY 0.00000 0.00000 0.00000 0.39975 0.00000
31 7PZ 0.00000 0.00000 0.57437 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.42198 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.73832
34 8D-1 0.00000 0.00000 0.00000 0.73832 0.00000
35 8D+2 0.00000 -0.71169 0.00000 0.00000 0.00000
36 8D-2 -0.71169 0.00000 0.00000 0.00000 0.00000
36
(SGU)--V
Eigenvalues -- 1.62344
1 1 Cl 1S -0.05221
2 2S -0.29004
3 3S -1.08457
4 4S 2.06078
5 5PX 0.00000
6 5PY 0.00000
7 5PZ 0.02438
8 6PX 0.00000
9 6PY 0.00000
10 6PZ 0.02329
11 7PX 0.00000
12 7PY 0.00000
13 7PZ -1.16256
14 8D 0 0.84987
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 2 Cl 1S 0.05221
20 2S 0.29004
21 3S 1.08457
22 4S -2.06078
23 5PX 0.00000
24 5PY 0.00000
25 5PZ 0.02438
26 6PX 0.00000
27 6PY 0.00000
28 6PZ 0.02329
29 7PX 0.00000
30 7PY 0.00000
31 7PZ -1.16256
32 8D 0 -0.84987
33 8D+1 0.00000
34 8D-1 0.00000
35 8D+2 0.00000
36 8D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08796
2 2S -0.32009 1.16687
3 3S 0.03422 -0.11912 0.26435
4 4S 0.05050 -0.18413 0.29093 0.32858
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07344
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00264 0.00944 -0.01690 -0.03131 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18110
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00639 -0.02356 0.03915 0.07687 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13188
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00337 -0.01198 0.02455 0.04536 0.00000
14 8D 0 0.00010 -0.00032 0.00005 -0.00577 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00315
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S -0.00024 0.00097 -0.00164 -0.00477 0.00000
20 2S 0.00097 -0.00413 0.00589 0.01799 0.00000
21 3S -0.00164 0.00589 -0.01273 -0.02688 0.00000
22 4S -0.00477 0.01799 -0.02688 -0.03904 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00530
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00133 0.00457 -0.00736 0.00484 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.01447
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00245 -0.00836 0.01325 -0.01634 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.01943
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00136 0.00557 -0.00703 -0.02534 0.00000
32 8D 0 0.00141 -0.00495 0.00819 0.00363 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00858
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.07344
7 5PZ 0.00000 1.03566
8 6PX 0.00000 0.00000 0.44508
9 6PY -0.18110 0.00000 0.00000 0.44508
10 6PZ 0.00000 -0.08698 0.00000 0.00000 0.21432
11 7PX 0.00000 0.00000 0.32788 0.00000 0.00000
12 7PY -0.13188 0.00000 0.00000 0.32788 0.00000
13 7PZ 0.00000 -0.05043 0.00000 0.00000 0.12142
14 8D 0 0.00000 0.01415 0.00000 0.00000 -0.03461
15 8D+1 0.00000 0.00000 -0.00840 0.00000 0.00000
16 8D-1 0.00315 0.00000 0.00000 -0.00840 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00133 0.00000 0.00000 -0.00245
20 2S 0.00000 -0.00457 0.00000 0.00000 0.00836
21 3S 0.00000 0.00736 0.00000 0.00000 -0.01325
22 4S 0.00000 -0.00484 0.00000 0.00000 0.01634
23 5PX 0.00000 0.00000 0.01447 0.00000 0.00000
24 5PY -0.00530 0.00000 0.00000 0.01447 0.00000
25 5PZ 0.00000 -0.03567 0.00000 0.00000 0.08542
26 6PX 0.00000 0.00000 -0.03898 0.00000 0.00000
27 6PY 0.01447 0.00000 0.00000 -0.03898 0.00000
28 6PZ 0.00000 0.08542 0.00000 0.00000 -0.20435
29 7PX 0.00000 0.00000 -0.05100 0.00000 0.00000
30 7PY 0.01943 0.00000 0.00000 -0.05100 0.00000
31 7PZ 0.00000 0.04942 0.00000 0.00000 -0.11812
32 8D 0 0.00000 0.01376 0.00000 0.00000 -0.03306
33 8D+1 0.00000 0.00000 0.02090 0.00000 0.00000
34 8D-1 -0.00858 0.00000 0.00000 0.02090 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.24267
12 7PY 0.00000 0.24267
13 7PZ 0.00000 0.00000 0.06964
14 8D 0 0.00000 0.00000 -0.01920 0.00590
15 8D+1 -0.00510 0.00000 0.00000 0.00000 0.00122
16 8D-1 0.00000 -0.00510 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00136 0.00141 0.00000
20 2S 0.00000 0.00000 -0.00557 -0.00495 0.00000
21 3S 0.00000 0.00000 0.00703 0.00819 0.00000
22 4S 0.00000 0.00000 0.02534 0.00363 0.00000
23 5PX 0.01943 0.00000 0.00000 0.00000 0.00858
24 5PY 0.00000 0.01943 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.04942 -0.01376 0.00000
26 6PX -0.05100 0.00000 0.00000 0.00000 -0.02090
27 6PY 0.00000 -0.05100 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.11812 0.03306 0.00000
29 7PX -0.05389 0.00000 0.00000 0.00000 -0.01488
30 7PY 0.00000 -0.05389 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.06853 0.01869 0.00000
32 8D 0 0.00000 0.00000 -0.01869 0.00566 0.00000
33 8D+1 0.01488 0.00000 0.00000 0.00000 -0.00090
34 8D-1 0.00000 0.01488 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00122
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00000 1.08796
20 2S 0.00000 0.00000 0.00000 -0.32009 1.16687
21 3S 0.00000 0.00000 0.00000 0.03422 -0.11912
22 4S 0.00000 0.00000 0.00000 0.05050 -0.18413
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00858 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00264 -0.00944
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY -0.02090 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00639 0.02356
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY -0.01488 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 -0.00337 0.01198
32 8D 0 0.00000 0.00000 0.00000 0.00010 -0.00032
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.00090 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.26435
22 4S 0.29093 0.32858
23 5PX 0.00000 0.00000 1.07344
24 5PY 0.00000 0.00000 0.00000 1.07344
25 5PZ 0.01690 0.03131 0.00000 0.00000 1.03566
26 6PX 0.00000 0.00000 -0.18110 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.18110 0.00000
28 6PZ -0.03915 -0.07687 0.00000 0.00000 -0.08698
29 7PX 0.00000 0.00000 -0.13188 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.13188 0.00000
31 7PZ -0.02455 -0.04536 0.00000 0.00000 -0.05043
32 8D 0 0.00005 -0.00577 0.00000 0.00000 -0.01415
33 8D+1 0.00000 0.00000 -0.00315 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 -0.00315 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.44508
27 6PY 0.00000 0.44508
28 6PZ 0.00000 0.00000 0.21432
29 7PX 0.32788 0.00000 0.00000 0.24267
30 7PY 0.00000 0.32788 0.00000 0.00000 0.24267
31 7PZ 0.00000 0.00000 0.12142 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.03461 0.00000 0.00000
33 8D+1 0.00840 0.00000 0.00000 0.00510 0.00000
34 8D-1 0.00000 0.00840 0.00000 0.00000 0.00510
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.06964
32 8D 0 0.01920 0.00590
33 8D+1 0.00000 0.00000 0.00122
34 8D-1 0.00000 0.00000 0.00000 0.00122
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08796
2 2S -0.32009 1.16687
3 3S 0.03422 -0.11912 0.26435
4 4S 0.05050 -0.18413 0.29093 0.32858
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07344
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00264 0.00944 -0.01690 -0.03131 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18110
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00639 -0.02356 0.03915 0.07687 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13188
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00337 -0.01198 0.02455 0.04536 0.00000
14 8D 0 0.00010 -0.00032 0.00005 -0.00577 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00315
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S -0.00024 0.00097 -0.00164 -0.00477 0.00000
20 2S 0.00097 -0.00413 0.00589 0.01799 0.00000
21 3S -0.00164 0.00589 -0.01273 -0.02688 0.00000
22 4S -0.00477 0.01799 -0.02688 -0.03904 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00530
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00133 0.00457 -0.00736 0.00484 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.01447
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00245 -0.00836 0.01325 -0.01634 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.01943
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00136 0.00557 -0.00703 -0.02534 0.00000
32 8D 0 0.00141 -0.00495 0.00819 0.00363 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00858
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.07344
7 5PZ 0.00000 1.03566
8 6PX 0.00000 0.00000 0.44508
9 6PY -0.18110 0.00000 0.00000 0.44508
10 6PZ 0.00000 -0.08698 0.00000 0.00000 0.21432
11 7PX 0.00000 0.00000 0.32788 0.00000 0.00000
12 7PY -0.13188 0.00000 0.00000 0.32788 0.00000
13 7PZ 0.00000 -0.05043 0.00000 0.00000 0.12142
14 8D 0 0.00000 0.01415 0.00000 0.00000 -0.03461
15 8D+1 0.00000 0.00000 -0.00840 0.00000 0.00000
16 8D-1 0.00315 0.00000 0.00000 -0.00840 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00133 0.00000 0.00000 -0.00245
20 2S 0.00000 -0.00457 0.00000 0.00000 0.00836
21 3S 0.00000 0.00736 0.00000 0.00000 -0.01325
22 4S 0.00000 -0.00484 0.00000 0.00000 0.01634
23 5PX 0.00000 0.00000 0.01447 0.00000 0.00000
24 5PY -0.00530 0.00000 0.00000 0.01447 0.00000
25 5PZ 0.00000 -0.03567 0.00000 0.00000 0.08542
26 6PX 0.00000 0.00000 -0.03898 0.00000 0.00000
27 6PY 0.01447 0.00000 0.00000 -0.03898 0.00000
28 6PZ 0.00000 0.08542 0.00000 0.00000 -0.20435
29 7PX 0.00000 0.00000 -0.05100 0.00000 0.00000
30 7PY 0.01943 0.00000 0.00000 -0.05100 0.00000
31 7PZ 0.00000 0.04942 0.00000 0.00000 -0.11812
32 8D 0 0.00000 0.01376 0.00000 0.00000 -0.03306
33 8D+1 0.00000 0.00000 0.02090 0.00000 0.00000
34 8D-1 -0.00858 0.00000 0.00000 0.02090 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.24267
12 7PY 0.00000 0.24267
13 7PZ 0.00000 0.00000 0.06964
14 8D 0 0.00000 0.00000 -0.01920 0.00590
15 8D+1 -0.00510 0.00000 0.00000 0.00000 0.00122
16 8D-1 0.00000 -0.00510 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00136 0.00141 0.00000
20 2S 0.00000 0.00000 -0.00557 -0.00495 0.00000
21 3S 0.00000 0.00000 0.00703 0.00819 0.00000
22 4S 0.00000 0.00000 0.02534 0.00363 0.00000
23 5PX 0.01943 0.00000 0.00000 0.00000 0.00858
24 5PY 0.00000 0.01943 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.04942 -0.01376 0.00000
26 6PX -0.05100 0.00000 0.00000 0.00000 -0.02090
27 6PY 0.00000 -0.05100 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.11812 0.03306 0.00000
29 7PX -0.05389 0.00000 0.00000 0.00000 -0.01488
30 7PY 0.00000 -0.05389 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.06853 0.01869 0.00000
32 8D 0 0.00000 0.00000 -0.01869 0.00566 0.00000
33 8D+1 0.01488 0.00000 0.00000 0.00000 -0.00090
34 8D-1 0.00000 0.01488 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00122
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00000 1.08796
20 2S 0.00000 0.00000 0.00000 -0.32009 1.16687
21 3S 0.00000 0.00000 0.00000 0.03422 -0.11912
22 4S 0.00000 0.00000 0.00000 0.05050 -0.18413
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00858 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00264 -0.00944
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY -0.02090 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00639 0.02356
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY -0.01488 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 -0.00337 0.01198
32 8D 0 0.00000 0.00000 0.00000 0.00010 -0.00032
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.00090 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.26435
22 4S 0.29093 0.32858
23 5PX 0.00000 0.00000 1.07344
24 5PY 0.00000 0.00000 0.00000 1.07344
25 5PZ 0.01690 0.03131 0.00000 0.00000 1.03566
26 6PX 0.00000 0.00000 -0.18110 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.18110 0.00000
28 6PZ -0.03915 -0.07687 0.00000 0.00000 -0.08698
29 7PX 0.00000 0.00000 -0.13188 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.13188 0.00000
31 7PZ -0.02455 -0.04536 0.00000 0.00000 -0.05043
32 8D 0 0.00005 -0.00577 0.00000 0.00000 -0.01415
33 8D+1 0.00000 0.00000 -0.00315 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 -0.00315 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.44508
27 6PY 0.00000 0.44508
28 6PZ 0.00000 0.00000 0.21432
29 7PX 0.32788 0.00000 0.00000 0.24267
30 7PY 0.00000 0.32788 0.00000 0.00000 0.24267
31 7PZ 0.00000 0.00000 0.12142 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.03461 0.00000 0.00000
33 8D+1 0.00840 0.00000 0.00000 0.00510 0.00000
34 8D-1 0.00000 0.00840 0.00000 0.00000 0.00510
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.06964
32 8D 0 0.01920 0.00590
33 8D+1 0.00000 0.00000 0.00122
34 8D-1 0.00000 0.00000 0.00000 0.00122
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Cl 1S 2.17592
2 2S -0.17685 2.33374
3 3S -0.00360 -0.03943 0.52871
4 4S 0.00468 -0.11327 0.49085 0.65716
5 5PX 0.00000 0.00000 0.00000 0.00000 2.14687
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12322
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02362
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
20 2S 0.00000 0.00000 0.00001 0.00078 0.00000
21 3S 0.00000 0.00001 -0.00076 -0.00627 0.00000
22 4S -0.00003 0.00078 -0.00627 -0.01912 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00002 0.00013 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00001
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 -0.00005 0.00163 -0.00472 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00038
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00003 0.00095 -0.00450 -0.02337 0.00000
32 8D 0 0.00000 -0.00006 0.00142 0.00083 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 2.14687
7 5PZ 0.00000 2.07132
8 6PX 0.00000 0.00000 0.89016
9 6PY -0.12322 0.00000 0.00000 0.89016
10 6PZ 0.00000 -0.05918 0.00000 0.00000 0.42865
11 7PX 0.00000 0.00000 0.40617 0.00000 0.00000
12 7PY -0.02362 0.00000 0.00000 0.40617 0.00000
13 7PZ 0.00000 -0.00903 0.00000 0.00000 0.15041
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
20 2S 0.00000 0.00000 0.00000 0.00000 -0.00005
21 3S 0.00000 -0.00002 0.00000 0.00000 0.00163
22 4S 0.00000 0.00013 0.00000 0.00000 -0.00472
23 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00084
26 6PX 0.00000 0.00000 -0.00130 0.00000 0.00000
27 6PY 0.00001 0.00000 0.00000 -0.00130 0.00000
28 6PZ 0.00000 -0.00084 0.00000 0.00000 0.04683
29 7PX 0.00000 0.00000 -0.01020 0.00000 0.00000
30 7PY 0.00038 0.00000 0.00000 -0.01020 0.00000
31 7PZ 0.00000 -0.00331 0.00000 0.00000 0.06239
32 8D 0 0.00000 -0.00025 0.00000 0.00000 0.00991
33 8D+1 0.00000 0.00000 0.00172 0.00000 0.00000
34 8D-1 -0.00002 0.00000 0.00000 0.00172 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.48535
12 7PY 0.00000 0.48535
13 7PZ 0.00000 0.00000 0.13929
14 8D 0 0.00000 0.00000 0.00000 0.01180
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00244
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000
20 2S 0.00000 0.00000 0.00095 -0.00006 0.00000
21 3S 0.00000 0.00000 -0.00450 0.00142 0.00000
22 4S 0.00000 0.00000 -0.02337 0.00083 0.00000
23 5PX 0.00038 0.00000 0.00000 0.00000 -0.00002
24 5PY 0.00000 0.00038 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00331 -0.00025 0.00000
26 6PX -0.01020 0.00000 0.00000 0.00000 0.00172
27 6PY 0.00000 -0.01020 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.06239 0.00991 0.00000
29 7PX -0.03324 0.00000 0.00000 0.00000 0.00355
30 7PY 0.00000 -0.03324 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.05718 0.00439 0.00000
32 8D 0 0.00000 0.00000 0.00439 0.00213 0.00000
33 8D+1 0.00355 0.00000 0.00000 0.00000 0.00018
34 8D-1 0.00000 0.00355 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00244
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00000 2.17592
20 2S 0.00000 0.00000 0.00000 -0.17685 2.33374
21 3S 0.00000 0.00000 0.00000 -0.00360 -0.03943
22 4S 0.00000 0.00000 0.00000 0.00468 -0.11327
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00172 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00355 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00018 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.52871
22 4S 0.49085 0.65716
23 5PX 0.00000 0.00000 2.14687
24 5PY 0.00000 0.00000 0.00000 2.14687
25 5PZ 0.00000 0.00000 0.00000 0.00000 2.07132
26 6PX 0.00000 0.00000 -0.12322 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.12322 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05918
29 7PX 0.00000 0.00000 -0.02362 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.02362 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00903
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.89016
27 6PY 0.00000 0.89016
28 6PZ 0.00000 0.00000 0.42865
29 7PX 0.40617 0.00000 0.00000 0.48535
30 7PY 0.00000 0.40617 0.00000 0.00000 0.48535
31 7PZ 0.00000 0.00000 0.15041 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.13929
32 8D 0 0.00000 0.01180
33 8D+1 0.00000 0.00000 0.00244
34 8D-1 0.00000 0.00000 0.00000 0.00244
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000
2 2S 2.00583 1.00292 1.00292 0.00000
3 3S 0.96804 0.48402 0.48402 0.00000
4 4S 0.98765 0.49383 0.49383 0.00000
5 5PX 2.00040 1.00020 1.00020 0.00000
6 5PY 2.00040 1.00020 1.00020 0.00000
7 5PZ 1.99882 0.99941 0.99941 0.00000
8 6PX 1.16335 0.58168 0.58168 0.00000
9 6PY 1.16335 0.58168 0.58168 0.00000
10 6PZ 0.63503 0.31751 0.31751 0.00000
11 7PX 0.82839 0.41419 0.41419 0.00000
12 7PY 0.82839 0.41419 0.41419 0.00000
13 7PZ 0.37436 0.18718 0.18718 0.00000
14 8D 0 0.03017 0.01509 0.01509 0.00000
15 8D+1 0.00786 0.00393 0.00393 0.00000
16 8D-1 0.00786 0.00393 0.00393 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 Cl 1S 2.00009 1.00005 1.00005 0.00000
20 2S 2.00583 1.00292 1.00292 0.00000
21 3S 0.96804 0.48402 0.48402 0.00000
22 4S 0.98765 0.49383 0.49383 0.00000
23 5PX 2.00040 1.00020 1.00020 0.00000
24 5PY 2.00040 1.00020 1.00020 0.00000
25 5PZ 1.99882 0.99941 0.99941 0.00000
26 6PX 1.16335 0.58168 0.58168 0.00000
27 6PY 1.16335 0.58168 0.58168 0.00000
28 6PZ 0.63503 0.31751 0.31751 0.00000
29 7PX 0.82839 0.41419 0.41419 0.00000
30 7PY 0.82839 0.41419 0.41419 0.00000
31 7PZ 0.37436 0.18718 0.18718 0.00000
32 8D 0 0.03017 0.01509 0.01509 0.00000
33 8D+1 0.00786 0.00393 0.00393 0.00000
34 8D-1 0.00786 0.00393 0.00393 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Cl 16.922715 0.077285
2 Cl 0.077285 16.922715
Atomic-Atomic Spin Densities.
1 2
1 Cl 0.000000 0.000000
2 Cl 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Cl 0.000000 0.000000
2 Cl 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Cl 0.000000 0.000000
2 Cl 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 177.9257
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -25.5401 YY= -25.5401 ZZ= -22.2243
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.1053 YY= -1.1053 ZZ= 2.2105
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -27.5738 YYYY= -27.5738 ZZZZ= -151.8150 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.1913 XXZZ= -34.8585 YYZZ= -34.8585
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.584109110850D+01 E-N=-2.339903072263D+03 KE= 9.190747799908D+02
Symmetry AG KE= 3.695468650429D+02
Symmetry B1G KE= 3.889564503872D-35
Symmetry B2G KE= 4.633552894602D+01
Symmetry B3G KE= 4.633552894602D+01
Symmetry AU KE= 8.016593626367D-35
Symmetry B1U KE= 3.656842357618D+02
Symmetry B2U KE= 4.558631064705D+01
Symmetry B3U KE= 4.558631064705D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -104.895228 137.133433
2 (SGU)--O -104.895226 137.134079
3 (SGG)--O -10.619479 21.793525
4 (SGU)--O -10.619375 21.791399
5 (SGG)--O -8.087567 20.615406
6 (SGU)--O -8.087361 20.623506
7 (PIU)--O -8.082156 20.652826
8 (PIU)--O -8.082156 20.652826
9 (PIG)--O -8.082148 20.654553
10 (PIG)--O -8.082148 20.654553
11 (SGG)--O -1.215576 2.809090
12 (SGU)--O -1.020113 3.293135
13 (SGG)--O -0.591726 2.421979
14 (PIU)--O -0.566098 2.140329
15 (PIU)--O -0.566098 2.140329
16 (PIG)--O -0.447719 2.513211
17 (PIG)--O -0.447719 2.513211
18 (SGU)--V 0.031405 2.662832
19 (SGG)--V 0.621936 1.871629
20 (SGU)--V 0.679000 3.407074
21 (PIU)--V 0.703808 3.172979
22 (PIU)--V 0.703808 3.172979
23 (PIG)--V 0.758687 3.026127
24 (PIG)--V 0.758687 3.026127
25 (SGG)--V 0.763289 3.552473
26 (PIU)--V 0.786123 2.005035
27 (PIU)--V 0.786123 2.005035
28 (DLTG)--V 0.915625 2.066898
29 (DLTG)--V 0.915625 2.066898
30 (SGU)--V 0.964252 3.445144
31 (DLTU)--V 0.972406 2.133962
32 (DLTU)--V 0.972406 2.133962
33 (SGG)--V 1.058591 3.756223
34 (PIG)--V 1.162102 2.419200
35 (PIG)--V 1.162102 2.419200
36 (SGU)--V 1.623438 3.175315
Total kinetic energy from orbitals= 9.190747799908D+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 Cl(35) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl2\LOOS\25-Mar-2019\0\\
#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.01648224\\Ver
sion=ES64L-G09RevD.01\State=1-SGG\HF=-918.9609461\MP2=-919.2318934\MP3
=-919.2563979\PUHF=-918.9609461\PMP2-0=-919.2318934\MP4SDQ=-919.257489
4\CCSD=-919.2575064\CCSD(T)=-919.2639061\RMSD=1.057e-09\PG=D*H [C*(Cl1
.Cl1)]\\@
... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE,
BUT QUEERER THAN WE CAN SUPPOSE ...
-- J. B. S. HALDANE
Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:53:44 2019.
Reference in New Issue Copy Permalink