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

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Entering Gaussian System, Link 0=g09
Input=HOCl.inp
Output=HOCl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-107401.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 107402.
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 19:06:47 2019, MaxMem= 13421772800 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 OH
Cl 1 OCl 2 HOCl
Variables:
OH 0.96805
OCl 1.70746
HOCl 102.46612
NAtoms= 3 NQM= 3 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 3
IAtWgt= 16 1 35
AtmWgt= 15.9949146 1.0078250 34.9688527
NucSpn= 0 1 3
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 -8.1650000
NMagM= 0.0000000 2.7928460 0.8218740
AtZNuc= 8.0000000 1.0000000 17.0000000
Leave Link 101 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.968046
3 17 0 1.667202 0.000000 -0.368576
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.968046 0.000000
3 Cl 1.707457 2.136849 0.000000
Stoichiometry ClHO
Framework group CS[SG(ClHO)]
Deg. of freedom 3
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.036355 1.108377 0.000000
2 1 0 -0.908869 1.317342 0.000000
3 17 0 0.036355 -0.599080 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580
Leave Link 202 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 0.3
(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 85 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000
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 O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000
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 O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000
0.7896000000D-01 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.068700529445 2.094529639633 0.000000000000
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 6 P 1 bf 8 - 10 0.068700529445 2.094529639633 0.000000000000
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.068700529445 2.094529639633 0.000000000000
0.6856000000D-01 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.068700529445 2.094529639633 0.000000000000
0.1185000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.068700529445 2.094529639633 0.000000000000
0.3320000000D+00 0.1000000000D+01
Atom H2 Shell 10 S 3 bf 24 - 24 -1.717513236135 2.489415791853 0.000000000000
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 11 S 1 bf 25 - 25 -1.717513236135 2.489415791853 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 1 bf 26 - 26 -1.717513236135 2.489415791853 0.000000000000
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 13 P 1 bf 27 - 29 -1.717513236135 2.489415791853 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 30 - 32 -1.717513236135 2.489415791853 0.000000000000
0.1410000000D+00 0.1000000000D+01
Atom Cl3 Shell 15 S 9 bf 33 - 33 0.068700529445 -1.132097229936 0.000000000000
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 Cl3 Shell 16 S 8 bf 34 - 34 0.068700529445 -1.132097229936 0.000000000000
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 Cl3 Shell 17 S 8 bf 35 - 35 0.068700529445 -1.132097229936 0.000000000000
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 Cl3 Shell 18 S 1 bf 36 - 36 0.068700529445 -1.132097229936 0.000000000000
0.1938000000D+00 0.1000000000D+01
Atom Cl3 Shell 19 S 1 bf 37 - 37 0.068700529445 -1.132097229936 0.000000000000
0.6080000000D-01 0.1000000000D+01
Atom Cl3 Shell 20 P 6 bf 38 - 40 0.068700529445 -1.132097229936 0.000000000000
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 Cl3 Shell 21 P 6 bf 41 - 43 0.068700529445 -1.132097229936 0.000000000000
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 Cl3 Shell 22 P 1 bf 44 - 46 0.068700529445 -1.132097229936 0.000000000000
0.1620000000D+00 0.1000000000D+01
Atom Cl3 Shell 23 P 1 bf 47 - 49 0.068700529445 -1.132097229936 0.000000000000
0.4660000000D-01 0.1000000000D+01
Atom Cl3 Shell 24 D 1 bf 50 - 54 0.068700529445 -1.132097229936 0.000000000000
0.6000000000D+00 0.1000000000D+01
Atom Cl3 Shell 25 D 1 bf 55 - 59 0.068700529445 -1.132097229936 0.000000000000
0.1960000000D+00 0.1000000000D+01
There are 46 symmetry adapted cartesian basis functions of A' symmetry.
There are 17 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 17 symmetry adapted basis functions of A" symmetry.
59 basis functions, 135 primitive gaussians, 63 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 50.7323796550 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= 3 NActive= 3 NUniq= 3 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 19:06:47 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= 59 RedAO= T EigKep= 2.68D-03 NBF= 42 17
NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17
Leave Link 302 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 3.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -534.480574633343
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
(A") (A') (A")
Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A')
(A") (A') (A') (A') (A") (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A") (A') (A") (A')
(A") (A') (A") (A') (A') (A') (A") (A') (A') (A')
(A') (A") (A') (A") (A') (A')
The electronic state of the initial guess is 1-A'.
Leave Link 401 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2527369.
IVT= 32466 IEndB= 32466 NGot= 13421772800 MDV= 13420109326
LenX= 13420109326 LenY= 13420104916
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -534.831324174644
DIIS: error= 2.61D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -534.831324174644 IErMin= 1 ErrMin= 2.61D-02
ErrMax= 2.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01
IDIUse=3 WtCom= 7.39D-01 WtEn= 2.61D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.546 Goal= None Shift= 0.000
GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.29D-03 MaxDP=9.94D-02 OVMax= 9.81D-02
Cycle 2 Pass 1 IDiag 1:
E= -534.865201036677 Delta-E= -0.033876862033 Rises=F Damp=F
DIIS: error= 2.02D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -534.865201036677 IErMin= 2 ErrMin= 2.02D-02
ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-02 BMatP= 1.16D-01
IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01
Coeff-Com: 0.281D+00 0.719D+00
Coeff-En: 0.112D+00 0.888D+00
Coeff: 0.247D+00 0.753D+00
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=2.30D-03 MaxDP=4.57D-02 DE=-3.39D-02 OVMax= 5.79D-02
Cycle 3 Pass 1 IDiag 1:
E= -534.883809420704 Delta-E= -0.018608384027 Rises=F Damp=F
DIIS: error= 5.85D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -534.883809420704 IErMin= 3 ErrMin= 5.85D-03
ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 2.77D-02
IDIUse=3 WtCom= 9.41D-01 WtEn= 5.85D-02
Coeff-Com: -0.246D-01 0.237D+00 0.788D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.232D-01 0.223D+00 0.800D+00
Gap= 0.482 Goal= None Shift= 0.000
RMSDP=6.39D-04 MaxDP=1.51D-02 DE=-1.86D-02 OVMax= 1.97D-02
Cycle 4 Pass 1 IDiag 1:
E= -534.886527167735 Delta-E= -0.002717747031 Rises=F Damp=F
DIIS: error= 1.11D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -534.886527167735 IErMin= 4 ErrMin= 1.11D-03
ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 3.39D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02
Coeff-Com: -0.531D-02-0.346D-01-0.267D-02 0.104D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.525D-02-0.342D-01-0.264D-02 0.104D+01
Gap= 0.481 Goal= None Shift= 0.000
RMSDP=1.11D-04 MaxDP=2.36D-03 DE=-2.72D-03 OVMax= 2.45D-03
Cycle 5 Pass 1 IDiag 1:
E= -534.886586799142 Delta-E= -0.000059631406 Rises=F Damp=F
DIIS: error= 2.37D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -534.886586799142 IErMin= 5 ErrMin= 2.37D-04
ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 4.23D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03
Coeff-Com: 0.277D-02-0.217D-01-0.670D-01-0.451D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.276D-02-0.217D-01-0.668D-01-0.450D-01 0.113D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=5.75D-05 MaxDP=8.71D-04 DE=-5.96D-05 OVMax= 1.40D-03
Cycle 6 Pass 1 IDiag 1:
E= -534.886596094214 Delta-E= -0.000009295072 Rises=F Damp=F
DIIS: error= 7.42D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -534.886596094214 IErMin= 6 ErrMin= 7.42D-05
ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-07 BMatP= 3.55D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.820D-03 0.103D-01 0.310D-01-0.700D-01-0.472D+00 0.150D+01
Coeff: -0.820D-03 0.103D-01 0.310D-01-0.700D-01-0.472D+00 0.150D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=2.68D-05 MaxDP=4.40D-04 DE=-9.30D-06 OVMax= 7.38D-04
Cycle 7 Pass 1 IDiag 1:
E= -534.886597627524 Delta-E= -0.000001533310 Rises=F Damp=F
DIIS: error= 1.76D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -534.886597627524 IErMin= 7 ErrMin= 1.76D-05
ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 4.18D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.345D-04-0.200D-03 0.380D-03 0.156D-01-0.265D-01-0.207D+00
Coeff-Com: 0.122D+01
Coeff: -0.345D-04-0.200D-03 0.380D-03 0.156D-01-0.265D-01-0.207D+00
Coeff: 0.122D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=6.58D-06 MaxDP=8.34D-05 DE=-1.53D-06 OVMax= 1.90D-04
Cycle 8 Pass 1 IDiag 1:
E= -534.886597719871 Delta-E= -0.000000092346 Rises=F Damp=F
DIIS: error= 5.86D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -534.886597719871 IErMin= 8 ErrMin= 5.86D-06
ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 2.35D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.549D-04-0.811D-03-0.231D-02 0.384D-02 0.399D-01-0.761D-01
Coeff-Com: -0.252D+00 0.129D+01
Coeff: 0.549D-04-0.811D-03-0.231D-02 0.384D-02 0.399D-01-0.761D-01
Coeff: -0.252D+00 0.129D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=2.27D-06 MaxDP=2.87D-05 DE=-9.23D-08 OVMax= 8.04D-05
Cycle 9 Pass 1 IDiag 1:
E= -534.886597730290 Delta-E= -0.000000010420 Rises=F Damp=F
DIIS: error= 1.91D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -534.886597730290 IErMin= 9 ErrMin= 1.91D-06
ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 2.23D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.185D-04 0.373D-03 0.960D-03-0.447D-02-0.131D-01 0.678D-01
Coeff-Com: -0.106D+00-0.409D+00 0.146D+01
Coeff: -0.185D-04 0.373D-03 0.960D-03-0.447D-02-0.131D-01 0.678D-01
Coeff: -0.106D+00-0.409D+00 0.146D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.11D-06 MaxDP=1.60D-05 DE=-1.04D-08 OVMax= 4.12D-05
Cycle 10 Pass 1 IDiag 1:
E= -534.886597732110 Delta-E= -0.000000001820 Rises=F Damp=F
DIIS: error= 6.36D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -534.886597732110 IErMin=10 ErrMin= 6.36D-07
ErrMax= 6.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 3.47D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.326D-06-0.323D-04-0.810D-04 0.113D-02 0.189D-03-0.131D-01
Coeff-Com: 0.530D-01 0.262D-01-0.498D+00 0.143D+01
Coeff: 0.326D-06-0.323D-04-0.810D-04 0.113D-02 0.189D-03-0.131D-01
Coeff: 0.530D-01 0.262D-01-0.498D+00 0.143D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.27D-07 MaxDP=4.85D-06 DE=-1.82D-09 OVMax= 1.24D-05
Cycle 11 Pass 1 IDiag 1:
E= -534.886597732260 Delta-E= -0.000000000150 Rises=F Damp=F
DIIS: error= 1.55D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -534.886597732260 IErMin=11 ErrMin= 1.55D-07
ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 2.65D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.164D-05-0.235D-04-0.653D-04-0.673D-05 0.123D-02-0.149D-02
Coeff-Com: -0.113D-01 0.327D-01 0.306D-01-0.477D+00 0.143D+01
Coeff: 0.164D-05-0.235D-04-0.653D-04-0.673D-05 0.123D-02-0.149D-02
Coeff: -0.113D-01 0.327D-01 0.306D-01-0.477D+00 0.143D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=9.39D-08 MaxDP=1.38D-06 DE=-1.50D-10 OVMax= 3.45D-06
Cycle 12 Pass 1 IDiag 1:
E= -534.886597732272 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 3.78D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -534.886597732272 IErMin=12 ErrMin= 3.78D-08
ErrMax= 3.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 1.88D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.302D-06 0.658D-05 0.170D-04-0.557D-04-0.269D-03 0.911D-03
Coeff-Com: 0.384D-03-0.972D-02 0.163D-01 0.651D-01-0.415D+00 0.134D+01
Coeff: -0.302D-06 0.658D-05 0.170D-04-0.557D-04-0.269D-03 0.911D-03
Coeff: 0.384D-03-0.972D-02 0.163D-01 0.651D-01-0.415D+00 0.134D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.61D-08 MaxDP=1.92D-07 DE=-1.18D-11 OVMax= 4.63D-07
Cycle 13 Pass 1 IDiag 1:
E= -534.886597732272 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 6.71D-09 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -534.886597732272 IErMin=13 ErrMin= 6.71D-09
ErrMax= 6.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-15 BMatP= 7.05D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.176D-07-0.106D-05-0.259D-05 0.181D-04 0.401D-04-0.239D-03
Coeff-Com: 0.315D-03 0.178D-02-0.634D-02-0.185D-02 0.662D-01-0.390D+00
Coeff-Com: 0.133D+01
Coeff: 0.176D-07-0.106D-05-0.259D-05 0.181D-04 0.401D-04-0.239D-03
Coeff: 0.315D-03 0.178D-02-0.634D-02-0.185D-02 0.662D-01-0.390D+00
Coeff: 0.133D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=2.86D-09 MaxDP=4.05D-08 DE=-3.41D-13 OVMax= 8.91D-08
SCF Done: E(ROHF) = -534.886597732 A.U. after 13 cycles
NFock= 13 Conv=0.29D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.347118242164D+02 PE=-1.374483250876D+03 EE= 2.541524492727D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 19:06:48 2019, MaxMem= 13421772800 cpu: 11.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.97D-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 2.94D-04
Largest core mixing into a valence orbital is 1.50D-04
Largest valence mixing into a core orbital is 2.94D-04
Largest core mixing into a valence orbital is 1.50D-04
Range of M.O.s used for correlation: 7 59
NBasis= 59 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 53 NOA= 7 NOB= 7 NVA= 46 NVB= 46
Singles contribution to E2= -0.2410280318D-15
Leave Link 801 at Thu Apr 4 19:06:48 2019, MaxMem= 13421772800 cpu: 5.5
(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= 13421526269
LASXX= 238154 LTotXX= 238154 LenRXX= 238154
LTotAB= 258082 MaxLAS= 747936 LenRXY= 747936
NonZer= 779842 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2558954
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= 7 LenV= 13421526269
LASXX= 238154 LTotXX= 238154 LenRXX= 747936
LTotAB= 194910 MaxLAS= 747936 LenRXY= 194910
NonZer= 779842 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2515710
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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 = 0.1587168739D-01 E2= -0.4682611581D-01
alpha-beta T2 = 0.8817652041D-01 E2= -0.2638962876D+00
beta-beta T2 = 0.1587168739D-01 E2= -0.4682611581D-01
ANorm= 0.1058262678D+01
E2 = -0.3575485193D+00 EUMP2 = -0.53524414625152D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.53488659773D+03 E(PMP2)= -0.53524414625D+03
Leave Link 804 at Thu Apr 4 19:06:49 2019, MaxMem= 13421772800 cpu: 14.9
(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=2452355.
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= 1770 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)= 0.20906601D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 9.0729394D-02 conv= 1.00D-05.
RLE energy= -0.3503762771
E3= -0.13587542D-01 EROMP3= -0.53525773379D+03
E4(SDQ)= -0.49055163D-02 ROMP4(SDQ)= -0.53526263931D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.35022946 E(Corr)= -535.23682719
NORM(A)= 0.10554200D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.7103103D-01 conv= 1.00D-05.
RLE energy= -0.3532999931
DE(Corr)= -0.36350588 E(CORR)= -535.25010361 Delta=-1.33D-02
NORM(A)= 0.10563687D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.7980853D-01 conv= 1.00D-05.
RLE energy= -0.3643422441
DE(Corr)= -0.36563193 E(CORR)= -535.25222966 Delta=-2.13D-03
NORM(A)= 0.10613723D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.1274086D-01 conv= 1.00D-05.
RLE energy= -0.3782647330
DE(Corr)= -0.36986485 E(CORR)= -535.25646259 Delta=-4.23D-03
NORM(A)= 0.10707210D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.1426065D-02 conv= 1.00D-05.
RLE energy= -0.3746199603
DE(Corr)= -0.37678013 E(CORR)= -535.26337786 Delta=-6.92D-03
NORM(A)= 0.10682275D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.5750016D-02 conv= 1.00D-05.
RLE energy= -0.3753915910
DE(Corr)= -0.37499719 E(CORR)= -535.26159492 Delta= 1.78D-03
NORM(A)= 0.10688454D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7675119D-03 conv= 1.00D-05.
RLE energy= -0.3753842562
DE(Corr)= -0.37538833 E(CORR)= -535.26198606 Delta=-3.91D-04
NORM(A)= 0.10688553D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.3086877D-04 conv= 1.00D-05.
RLE energy= -0.3753875792
DE(Corr)= -0.37538975 E(CORR)= -535.26198748 Delta=-1.42D-06
NORM(A)= 0.10688565D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.4645363D-04 conv= 1.00D-05.
RLE energy= -0.3753866913
DE(Corr)= -0.37538523 E(CORR)= -535.26198296 Delta= 4.52D-06
NORM(A)= 0.10688576D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.3976156D-04 conv= 1.00D-05.
RLE energy= -0.3753868828
DE(Corr)= -0.37538660 E(CORR)= -535.26198434 Delta=-1.38D-06
NORM(A)= 0.10688581D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.8478648D-05 conv= 1.00D-05.
RLE energy= -0.3753869584
DE(Corr)= -0.37538662 E(CORR)= -535.26198435 Delta=-1.79D-08
NORM(A)= 0.10688585D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.1282709D-05 conv= 1.00D-05.
RLE energy= -0.3753868905
DE(Corr)= -0.37538689 E(CORR)= -535.26198462 Delta=-2.63D-07
NORM(A)= 0.10688586D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7931046D-05 conv= 1.00D-05.
RLE energy= -0.3753869677
DE(Corr)= -0.37538692 E(CORR)= -535.26198466 Delta=-3.70D-08
NORM(A)= 0.10688587D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.6997391D-06 conv= 1.00D-05.
RLE energy= -0.3753869381
DE(Corr)= -0.37538694 E(CORR)= -535.26198467 Delta=-1.51D-08
NORM(A)= 0.10688587D+01
CI/CC converged in 14 iterations to DelEn=-1.51D-08 Conv= 1.00D-07 ErrA1= 7.70D-06 Conv= 1.00D-05
Largest amplitude= 4.00D-02
Time for triples= 1156.50 seconds.
T4(CCSD)= -0.12233147D-01
T5(CCSD)= 0.57703870D-03
CCSD(T)= -0.53527364078D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 1565.1
(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 (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
(A') (A') (A")
Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A')
(A") (A') (A') (A') (A") (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A") (A') (A") (A')
(A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
(A') (A") (A') (A") (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -104.89302 -20.65748 -10.61373 -8.08182 -8.07712
Alpha occ. eigenvalues -- -8.07688 -1.41403 -1.06569 -0.72116 -0.61182
Alpha occ. eigenvalues -- -0.60190 -0.47136 -0.44726
Alpha virt. eigenvalues -- 0.03312 0.06588 0.13443 0.13811 0.16515
Alpha virt. eigenvalues -- 0.18871 0.20343 0.22023 0.22895 0.29419
Alpha virt. eigenvalues -- 0.36680 0.39021 0.40893 0.50855 0.51188
Alpha virt. eigenvalues -- 0.53373 0.59544 0.63268 0.67705 0.86148
Alpha virt. eigenvalues -- 0.89392 0.95777 0.97846 1.09964 1.13064
Alpha virt. eigenvalues -- 1.13587 1.15958 1.29032 1.36615 1.39086
Alpha virt. eigenvalues -- 1.39943 1.40583 1.48591 1.51828 1.53407
Alpha virt. eigenvalues -- 1.65951 2.03889 2.17721 2.40560 2.66043
Alpha virt. eigenvalues -- 2.82563 3.62700 3.63824 3.65612 3.70098
Alpha virt. eigenvalues -- 4.13377
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.89302 -20.65748 -10.61373 -8.08182 -8.07712
1 1 O 1S 0.00000 0.99727 -0.00003 -0.00010 0.00000
2 2S -0.00001 0.01618 0.00021 0.00007 0.00007
3 3S 0.00007 -0.00763 0.00091 0.00044 -0.00037
4 4S -0.00005 -0.00411 -0.00092 -0.00009 -0.00142
5 5PX 0.00000 -0.00136 0.00000 0.00001 0.00003
6 5PY 0.00000 -0.00108 -0.00025 -0.00033 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00002 0.00125 0.00028 -0.00006 0.00027
9 6PY -0.00012 0.00240 -0.00113 -0.00025 -0.00008
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.00002 0.00065 -0.00037 -0.00001 0.00023
12 7PY 0.00001 0.00042 0.00021 0.00017 0.00058
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00001 0.00003 0.00012 -0.00012 0.00001
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 0.00018 0.00002 -0.00022 -0.00001
18 8D-2 0.00000 -0.00004 0.00004 0.00001 0.00000
19 9D 0 -0.00001 0.00055 0.00006 0.00003 0.00002
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00001 0.00060 0.00068 0.00016 -0.00013
23 9D-2 -0.00001 0.00005 -0.00024 0.00001 -0.00011
24 2 H 1S -0.00002 0.00027 -0.00040 -0.00011 0.00013
25 2S 0.00017 0.00377 0.00240 0.00015 0.00129
26 3S -0.00006 0.00020 -0.00119 -0.00006 -0.00020
27 4PX 0.00001 -0.00045 0.00012 0.00002 0.00007
28 4PY -0.00001 0.00001 -0.00027 0.00001 -0.00009
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PX 0.00009 0.00154 0.00133 0.00005 0.00036
31 5PY -0.00006 -0.00034 -0.00096 -0.00005 -0.00055
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 Cl 1S 1.00144 -0.00001 -0.27913 0.00194 -0.00005
34 2S -0.00494 -0.00030 1.03744 -0.00700 0.00022
35 3S 0.00097 -0.00057 0.03783 0.00109 0.00006
36 4S -0.00088 0.00268 -0.01711 -0.00078 -0.00024
37 5S 0.00023 0.00150 0.00452 0.00018 0.00077
38 6PX 0.00000 0.00001 -0.00029 -0.02350 0.99964
39 6PY 0.00006 -0.00010 0.00637 0.99864 0.02352
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX -0.00001 -0.00003 -0.00020 -0.00007 -0.00027
42 7PY 0.00000 0.00050 0.00155 0.00301 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8PX 0.00003 0.00009 0.00056 0.00002 0.00219
45 8PY -0.00018 0.00245 -0.00311 0.00024 -0.00013
46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 9PX 0.00000 -0.00009 -0.00004 0.00000 -0.00067
48 9PY 0.00005 0.00029 0.00087 -0.00013 0.00024
49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D 0 -0.00001 -0.00020 -0.00039 -0.00031 -0.00001
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+2 -0.00001 -0.00032 -0.00063 -0.00051 -0.00002
54 10D-2 -0.00001 -0.00004 -0.00015 -0.00004 0.00037
55 11D 0 0.00005 -0.00051 0.00099 0.00023 0.00011
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+2 0.00008 -0.00094 0.00150 0.00039 0.00006
59 11D-2 0.00002 0.00003 0.00038 0.00005 -0.00008
6 7 8 9 10
O O O O O
Eigenvalues -- -8.07688 -1.41403 -1.06569 -0.72116 -0.61182
1 1 O 1S 0.00000 -0.19959 0.07550 -0.04911 0.00000
2 2S 0.00000 0.41754 -0.17404 0.10351 0.00000
3 3S 0.00000 0.44451 -0.17099 0.24285 0.00000
4 4S 0.00000 0.07403 -0.02176 0.02903 0.00000
5 5PX 0.00000 -0.06126 0.06485 0.47239 0.00000
6 5PY 0.00000 -0.03917 -0.13292 -0.12350 0.00000
7 5PZ 0.00006 0.00000 0.00000 0.00000 0.54347
8 6PX 0.00000 0.01591 0.00731 0.25085 0.00000
9 6PY 0.00000 -0.09147 -0.07185 -0.09690 0.00000
10 6PZ -0.00005 0.00000 0.00000 0.00000 0.38054
11 7PX 0.00000 -0.00373 0.01058 0.03467 0.00000
12 7PY 0.00000 -0.01577 -0.00530 -0.00550 0.00000
13 7PZ 0.00011 0.00000 0.00000 0.00000 0.03884
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16 8D-1 -0.00003 0.00000 0.00000 0.00000 -0.00939
17 8D+2 0.00000 0.00051 -0.01276 -0.02152 0.00000
18 8D-2 0.00000 -0.00102 0.00308 -0.00142 0.00000
19 9D 0 0.00000 -0.00169 -0.01094 -0.01123 0.00000
20 9D+1 -0.00002 0.00000 0.00000 0.00000 -0.01494
21 9D-1 -0.00003 0.00000 0.00000 0.00000 -0.02506
22 9D+2 0.00000 -0.03855 -0.00044 -0.00970 0.00000
23 9D-2 0.00000 0.01104 -0.00012 -0.02301 0.00000
24 2 H 1S 0.00000 0.19801 -0.13902 -0.35061 0.00000
25 2S 0.00000 -0.00779 0.01494 -0.01173 0.00000
26 3S 0.00000 0.00711 0.00654 0.00681 0.00000
27 4PX 0.00000 0.03806 -0.02395 -0.04256 0.00000
28 4PY 0.00000 -0.00776 0.00278 0.00830 0.00000
29 4PZ -0.00001 0.00000 0.00000 0.00000 0.02009
30 5PX 0.00000 -0.00064 0.00547 0.02002 0.00000
31 5PY 0.00000 0.00294 -0.00031 -0.01068 0.00000
32 5PZ -0.00003 0.00000 0.00000 0.00000 0.00782
33 3 Cl 1S 0.00000 0.02729 0.07755 -0.01262 0.00000
34 2S 0.00000 -0.09119 -0.27491 0.05041 0.00000
35 3S 0.00000 0.16981 0.47876 -0.07290 0.00000
36 4S 0.00000 0.08085 0.49011 -0.14573 0.00000
37 5S 0.00000 -0.05472 -0.00154 -0.05053 0.00000
38 6PX 0.00000 0.00236 -0.00153 -0.06216 0.00000
39 6PY 0.00000 -0.04297 0.00661 -0.07150 0.00000
40 6PZ 0.99992 0.00000 0.00000 0.00000 -0.13179
41 7PX 0.00000 -0.00474 0.00420 0.14734 0.00000
42 7PY 0.00000 0.08379 -0.01697 0.16549 0.00000
43 7PZ -0.00027 0.00000 0.00000 0.00000 0.31874
44 8PX 0.00000 -0.00548 -0.00091 0.08175 0.00000
45 8PY 0.00000 -0.03773 -0.02293 0.03741 0.00000
46 8PZ 0.00202 0.00000 0.00000 0.00000 0.18515
47 9PX 0.00000 0.00227 -0.00195 -0.00541 0.00000
48 9PY 0.00000 -0.01370 -0.00463 -0.01187 0.00000
49 9PZ -0.00069 0.00000 0.00000 0.00000 -0.00097
50 10D 0 0.00000 -0.01389 -0.00166 -0.01414 0.00000
51 10D+1 -0.00002 0.00000 0.00000 0.00000 -0.00097
52 10D-1 0.00044 0.00000 0.00000 0.00000 0.03162
53 10D+2 0.00000 -0.02297 -0.00192 -0.02691 0.00000
54 10D-2 0.00000 -0.00310 0.00200 0.02401 0.00000
55 11D 0 0.00000 0.01205 0.00545 0.01151 0.00000
56 11D+1 0.00001 0.00000 0.00000 0.00000 -0.00289
57 11D-1 -0.00024 0.00000 0.00000 0.00000 -0.00479
58 11D+2 0.00000 0.02553 0.00951 0.00968 0.00000
59 11D-2 0.00000 -0.00217 -0.00071 0.00163 0.00000
11 12 13 14 15
O O O V V
Eigenvalues -- -0.60190 -0.47136 -0.44726 0.03312 0.06588
1 1 O 1S -0.03848 0.02201 0.00000 0.03373 0.03891
2 2S 0.10965 -0.05195 0.00000 -0.07407 -0.09486
3 3S 0.11062 -0.10705 0.00000 -0.21367 -0.18108
4 4S 0.00322 -0.06005 0.00000 -0.67022 -1.50687
5 5PX 0.17665 -0.19784 0.00000 0.06527 0.01926
6 5PY 0.40842 -0.07018 0.00000 0.06000 0.24275
7 5PZ 0.00000 0.00000 -0.35995 0.00000 0.00000
8 6PX 0.11655 -0.11338 0.00000 0.11300 0.02886
9 6PY 0.35185 -0.06998 0.00000 0.03575 0.28999
10 6PZ 0.00000 0.00000 -0.27223 0.00000 0.00000
11 7PX -0.00276 -0.02252 0.00000 0.26615 -0.13388
12 7PY 0.04643 -0.00290 0.00000 -0.29165 0.91321
13 7PZ 0.00000 0.00000 -0.05997 0.00000 0.00000
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17 8D+2 0.00984 0.00516 0.00000 -0.00058 -0.00521
18 8D-2 -0.01076 -0.00507 0.00000 -0.00295 -0.00449
19 9D 0 0.02316 -0.00072 0.00000 -0.00263 0.00972
20 9D+1 0.00000 0.00000 0.00772 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00015 0.00000 0.00000
22 9D+2 0.03153 -0.01077 0.00000 -0.01195 0.02384
23 9D-2 -0.02726 -0.00353 0.00000 0.00056 -0.00615
24 2 H 1S -0.01499 0.14256 0.00000 0.03076 0.02327
25 2S -0.05597 0.07672 0.00000 0.52516 0.04750
26 3S -0.01682 0.00507 0.00000 1.71837 -1.06009
27 4PX 0.00165 0.01371 0.00000 -0.00764 -0.00199
28 4PY 0.01146 -0.00534 0.00000 0.00437 0.01369
29 4PZ 0.00000 0.00000 -0.01499 0.00000 0.00000
30 5PX -0.01641 0.00501 0.00000 0.12129 -0.01205
31 5PY 0.00597 -0.00669 0.00000 -0.01229 0.00045
32 5PZ 0.00000 0.00000 -0.00876 0.00000 0.00000
33 3 Cl 1S 0.01433 0.00033 0.00000 -0.00083 0.01827
34 2S -0.05713 0.00181 0.00000 -0.00908 -0.07101
35 3S 0.08485 0.00651 0.00000 -0.02390 0.11489
36 4S 0.20969 -0.01850 0.00000 0.11461 0.30673
37 5S 0.09947 -0.01158 0.00000 -0.80676 1.87903
38 6PX -0.05978 -0.25786 0.00000 -0.00666 0.00639
39 6PY 0.16580 -0.02407 0.00000 -0.05259 -0.09885
40 6PZ 0.00000 0.00000 -0.23889 0.00000 0.00000
41 7PX 0.14418 0.63777 0.00000 0.01755 -0.01795
42 7PY -0.38499 0.05773 0.00000 0.13127 0.24173
43 7PZ 0.00000 0.00000 0.59422 0.00000 0.00000
44 8PX 0.08609 0.46010 0.00000 0.01525 -0.00341
45 8PY -0.14303 0.01629 0.00000 0.09070 0.42959
46 8PZ 0.00000 0.00000 0.43690 0.00000 0.00000
47 9PX 0.00186 0.03936 0.00000 0.03792 -0.01931
48 9PY 0.01706 0.00326 0.00000 -0.16122 1.51650
49 9PZ 0.00000 0.00000 0.04664 0.00000 0.00000
50 10D 0 0.02788 -0.00273 0.00000 0.01021 0.03428
51 10D+1 0.00000 0.00000 -0.00072 0.00000 0.00000
52 10D-1 0.00000 0.00000 -0.01776 0.00000 0.00000
53 10D+2 0.04675 -0.00491 0.00000 0.02348 0.06003
54 10D-2 0.01328 -0.00620 0.00000 0.00370 -0.00192
55 11D 0 -0.00891 0.00732 0.00000 0.02799 -0.01418
56 11D+1 0.00000 0.00000 -0.00388 0.00000 0.00000
57 11D-1 0.00000 0.00000 -0.01267 0.00000 0.00000
58 11D+2 -0.02025 0.00412 0.00000 0.04315 -0.02141
59 11D-2 -0.00010 -0.00588 0.00000 0.00692 0.00885
16 17 18 19 20
V V V V V
Eigenvalues -- 0.13443 0.13811 0.16515 0.18871 0.20343
1 1 O 1S 0.00427 0.00000 0.04191 -0.01459 0.00082
2 2S -0.00657 0.00000 -0.10642 -0.00670 -0.03668
3 3S -0.05119 0.00000 -0.13334 0.33477 0.20284
4 4S -0.58353 0.00000 3.43545 3.99520 1.03428
5 5PX -0.04575 0.00000 0.06495 0.09249 0.16118
6 5PY -0.02458 0.00000 0.25420 -0.02723 -0.12751
7 5PZ 0.00000 -0.03236 0.00000 0.00000 0.00000
8 6PX -0.01775 0.00000 -0.12862 -0.06531 0.05008
9 6PY -0.00045 0.00000 0.29452 -0.05937 0.02976
10 6PZ 0.00000 -0.03090 0.00000 0.00000 0.00000
11 7PX -0.19043 0.00000 -0.67076 -1.93004 -1.21107
12 7PY 0.53350 0.00000 -0.32713 -0.64532 -0.22379
13 7PZ 0.00000 -0.23212 0.00000 0.00000 0.00000
14 8D 0 -0.00102 0.00000 0.00044 0.00448 0.00584
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16 8D-1 0.00000 0.00370 0.00000 0.00000 0.00000
17 8D+2 -0.00071 0.00000 -0.00074 -0.00846 0.00886
18 8D-2 0.00823 0.00000 -0.00545 -0.00361 -0.00509
19 9D 0 0.00694 0.00000 -0.03546 -0.04593 -0.00655
20 9D+1 0.00000 0.00212 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.00123 0.00000 0.00000 0.00000
22 9D+2 0.00363 0.00000 -0.00542 0.03370 0.03353
23 9D-2 -0.01517 0.00000 -0.02892 -0.00237 0.00553
24 2 H 1S -0.01660 0.00000 0.00480 -0.04693 0.05194
25 2S 0.11947 0.00000 -1.41317 -2.20287 -1.33815
26 3S 0.21596 0.00000 -0.58961 0.40086 -1.18244
27 4PX 0.00642 0.00000 -0.02191 -0.03300 -0.03834
28 4PY 0.00254 0.00000 0.01181 0.01549 -0.00701
29 4PZ 0.00000 0.00119 0.00000 0.00000 0.00000
30 5PX 0.06746 0.00000 -0.53386 -0.38695 -0.65366
31 5PY -0.21482 0.00000 0.20545 0.16640 0.25855
32 5PZ 0.00000 0.03371 0.00000 0.00000 0.00000
33 3 Cl 1S -0.00367 0.00000 0.00638 0.01063 -0.01681
34 2S 0.01269 0.00000 -0.00031 -0.07804 0.10180
35 3S -0.02527 0.00000 0.07638 0.01321 -0.05298
36 4S -0.03902 0.00000 -0.18953 0.66393 -0.92869
37 5S 0.60873 0.00000 -0.84586 -3.23321 1.77422
38 6PX 0.05757 0.00000 -0.00092 0.01251 0.00169
39 6PY -0.00371 0.00000 -0.14771 0.01928 0.05929
40 6PZ 0.00000 0.06185 0.00000 0.00000 0.00000
41 7PX -0.12439 0.00000 0.00643 -0.03463 -0.00010
42 7PY 0.00449 0.00000 0.35928 -0.02232 -0.15698
43 7PZ 0.00000 -0.12944 0.00000 0.00000 0.00000
44 8PX -0.40047 0.00000 -0.04788 -0.02720 -0.04859
45 8PY 0.09193 0.00000 0.53153 -0.35599 -0.07142
46 8PZ 0.00000 -0.47136 0.00000 0.00000 0.00000
47 9PX 1.33655 0.00000 0.11846 0.95194 0.40276
48 9PY -0.00377 0.00000 -1.52210 -1.04836 0.94067
49 9PZ 0.00000 1.35535 0.00000 0.00000 0.00000
50 10D 0 -0.00667 0.00000 0.03036 -0.01148 0.01351
51 10D+1 0.00000 0.00059 0.00000 0.00000 0.00000
52 10D-1 0.00000 -0.01753 0.00000 0.00000 0.00000
53 10D+2 -0.00272 0.00000 0.04549 -0.04115 0.01576
54 10D-2 -0.02883 0.00000 0.00538 -0.01759 0.00396
55 11D 0 0.01753 0.00000 0.03957 0.00478 -0.12571
56 11D+1 0.00000 -0.00489 0.00000 0.00000 0.00000
57 11D-1 0.00000 -0.00083 0.00000 0.00000 0.00000
58 11D+2 -0.01083 0.00000 0.12245 0.03498 -0.12933
59 11D-2 0.03668 0.00000 -0.04362 0.02619 -0.02377
21 22 23 24 25
V V V V V
Eigenvalues -- 0.22023 0.22895 0.29419 0.36680 0.39021
1 1 O 1S 0.01811 0.00000 -0.02264 0.00000 0.02995
2 2S -0.06395 0.00000 0.05380 0.00000 -0.07893
3 3S 0.08576 0.00000 0.10876 0.00000 -0.18286
4 4S -0.38119 0.00000 -0.62144 0.00000 9.49017
5 5PX 0.05028 0.00000 -0.13010 0.00000 -0.08991
6 5PY -0.21357 0.00000 0.01731 0.00000 -0.05243
7 5PZ 0.00000 -0.16545 0.00000 -0.07466 0.00000
8 6PX -0.10112 0.00000 -0.25111 0.00000 -0.59049
9 6PY -0.09617 0.00000 0.10993 0.00000 -0.27913
10 6PZ 0.00000 -0.29750 0.00000 -0.34884 0.00000
11 7PX -0.17524 0.00000 -1.83367 0.00000 -0.85852
12 7PY 2.48197 0.00000 1.30361 0.00000 -2.42813
13 7PZ 0.00000 1.82216 0.00000 -0.79975 0.00000
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15 8D+1 0.00000 0.01284 0.00000 -0.02934 0.00000
16 8D-1 0.00000 0.00892 0.00000 0.00838 0.00000
17 8D+2 -0.00920 0.00000 -0.01585 0.00000 0.02243
18 8D-2 0.00893 0.00000 0.00113 0.00000 0.01021
19 9D 0 0.04442 0.00000 -0.00284 0.00000 -0.07690
20 9D+1 0.00000 -0.04262 0.00000 0.07743 0.00000
21 9D-1 0.00000 -0.02668 0.00000 -0.02990 0.00000
22 9D+2 0.09111 0.00000 0.08064 0.00000 -0.05320
23 9D-2 -0.04433 0.00000 0.01267 0.00000 -0.04471
24 2 H 1S -0.00520 0.00000 -0.18404 0.00000 -0.06017
25 2S -0.71179 0.00000 -2.29080 0.00000 -3.70978
26 3S -1.68523 0.00000 -0.78150 0.00000 0.38000
27 4PX -0.02698 0.00000 -0.02274 0.00000 -0.04853
28 4PY 0.00632 0.00000 0.01719 0.00000 0.00595
29 4PZ 0.00000 0.01070 0.00000 0.00681 0.00000
30 5PX -0.58333 0.00000 0.56051 0.00000 -0.62649
31 5PY -0.11160 0.00000 -0.00349 0.00000 0.10234
32 5PZ 0.00000 -0.26777 0.00000 1.37844 0.00000
33 3 Cl 1S -0.00851 0.00000 -0.00660 0.00000 0.00112
34 2S -0.00149 0.00000 0.05624 0.00000 0.04358
35 3S -0.10365 0.00000 0.00312 0.00000 0.07524
36 4S 0.16746 0.00000 -0.61328 0.00000 -0.50050
37 5S 3.11641 0.00000 3.29972 0.00000 -5.84616
38 6PX -0.01611 0.00000 -0.01348 0.00000 0.00386
39 6PY 0.03208 0.00000 -0.01979 0.00000 0.05127
40 6PZ 0.00000 -0.00638 0.00000 0.00106 0.00000
41 7PX 0.03498 0.00000 0.02538 0.00000 -0.00729
42 7PY -0.09558 0.00000 0.03996 0.00000 -0.10429
43 7PZ 0.00000 0.02693 0.00000 -0.00634 0.00000
44 8PX 0.10984 0.00000 0.20874 0.00000 -0.07092
45 8PY 0.38702 0.00000 0.35451 0.00000 -1.15784
46 8PZ 0.00000 -0.09350 0.00000 0.03929 0.00000
47 9PX -0.41357 0.00000 0.16366 0.00000 0.11712
48 9PY 0.54629 0.00000 1.16785 0.00000 -1.92707
49 9PZ 0.00000 -0.93356 0.00000 0.10336 0.00000
50 10D 0 -0.03671 0.00000 0.03922 0.00000 0.04074
51 10D+1 0.00000 0.00597 0.00000 -0.06651 0.00000
52 10D-1 0.00000 0.03028 0.00000 -0.00131 0.00000
53 10D+2 -0.05345 0.00000 -0.00469 0.00000 -0.01238
54 10D-2 0.00040 0.00000 -0.02135 0.00000 0.00938
55 11D 0 -0.09084 0.00000 0.06722 0.00000 0.26597
56 11D+1 0.00000 -0.00295 0.00000 -0.35547 0.00000
57 11D-1 0.00000 -0.08498 0.00000 -0.01847 0.00000
58 11D+2 -0.14896 0.00000 -0.15645 0.00000 0.04988
59 11D-2 0.01040 0.00000 0.00171 0.00000 -0.09887
26 27 28 29 30
V V V V V
Eigenvalues -- 0.40893 0.50855 0.51188 0.53373 0.59544
1 1 O 1S 0.01189 0.00689 0.00000 0.00000 0.03023
2 2S -0.01600 -0.00968 0.00000 0.00000 -0.00015
3 3S -0.10136 -0.12388 0.00000 0.00000 -0.77664
4 4S -0.62694 3.45271 0.00000 0.00000 -1.02450
5 5PX -0.03777 -0.11165 0.00000 0.00000 0.09613
6 5PY -0.07517 -0.04238 0.00000 0.00000 -0.04398
7 5PZ 0.00000 0.00000 -0.01688 -0.14633 0.00000
8 6PX -0.14734 -0.32519 0.00000 0.00000 0.35782
9 6PY -0.18299 -0.17964 0.00000 0.00000 -0.33246
10 6PZ 0.00000 0.00000 -0.15051 -0.31158 0.00000
11 7PX 0.50005 -1.13960 0.00000 0.00000 1.12367
12 7PY -0.99995 -0.79041 0.00000 0.00000 -1.40340
13 7PZ 0.00000 0.00000 -0.55822 -0.60896 0.00000
14 8D 0 -0.00679 0.00215 0.00000 0.00000 0.00759
15 8D+1 0.00000 0.00000 -0.01228 -0.00100 0.00000
16 8D-1 0.00000 0.00000 0.01118 -0.02291 0.00000
17 8D+2 -0.01107 0.00396 0.00000 0.00000 -0.01546
18 8D-2 -0.03227 -0.00903 0.00000 0.00000 0.01036
19 9D 0 0.03124 -0.05496 0.00000 0.00000 -0.00999
20 9D+1 0.00000 0.00000 0.07015 0.02548 0.00000
21 9D-1 0.00000 0.00000 -0.00253 -0.01846 0.00000
22 9D+2 0.07130 0.02020 0.00000 0.00000 -0.08449
23 9D-2 0.07991 0.01124 0.00000 0.00000 0.08125
24 2 H 1S 0.06586 -0.03163 0.00000 0.00000 -0.07778
25 2S 0.37217 -2.12135 0.00000 0.00000 2.13313
26 3S 0.06445 -0.00573 0.00000 0.00000 0.37287
27 4PX -0.00221 -0.01084 0.00000 0.00000 0.02740
28 4PY 0.01048 0.00631 0.00000 0.00000 -0.02594
29 4PZ 0.00000 0.00000 0.00244 -0.00291 0.00000
30 5PX 0.09909 0.18197 0.00000 0.00000 0.95638
31 5PY 1.55993 0.33894 0.00000 0.00000 1.12169
32 5PZ 0.00000 0.00000 1.01106 0.32026 0.00000
33 3 Cl 1S 0.00110 -0.00244 0.00000 0.00000 0.00200
34 2S -0.01123 0.03031 0.00000 0.00000 0.02337
35 3S -0.00207 0.01309 0.00000 0.00000 0.05692
36 4S -0.00622 -0.38202 0.00000 0.00000 -0.35239
37 5S 0.18347 -1.40322 0.00000 0.00000 -0.61820
38 6PX 0.02976 0.00187 0.00000 0.00000 0.05528
39 6PY -0.00858 0.01437 0.00000 0.00000 -0.01608
40 6PZ 0.00000 0.00000 0.00175 -0.01428 0.00000
41 7PX -0.07113 -0.00514 0.00000 0.00000 -0.19075
42 7PY 0.01594 -0.03138 0.00000 0.00000 0.05474
43 7PZ 0.00000 0.00000 -0.00681 0.04727 0.00000
44 8PX -0.29610 -0.00369 0.00000 0.00000 -0.01764
45 8PY 0.30796 -0.36532 0.00000 0.00000 -0.25322
46 8PZ 0.00000 0.00000 0.02243 0.00277 0.00000
47 9PX -0.20930 0.24039 0.00000 0.00000 -0.64656
48 9PY 0.21439 -0.37835 0.00000 0.00000 0.08175
49 9PZ 0.00000 0.00000 0.03812 0.39892 0.00000
50 10D 0 0.03505 -0.10509 0.00000 0.00000 -0.04059
51 10D+1 0.00000 0.00000 0.12419 0.03707 0.00000
52 10D-1 0.00000 0.00000 -0.04454 0.16160 0.00000
53 10D+2 -0.04187 0.06468 0.00000 0.00000 -0.00858
54 10D-2 0.11351 0.06034 0.00000 0.00000 -0.14271
55 11D 0 0.05994 -0.69813 0.00000 0.00000 -0.27187
56 11D+1 0.00000 0.00000 0.83445 0.23498 0.00000
57 11D-1 0.00000 0.00000 -0.28245 0.98564 0.00000
58 11D+2 -0.24842 0.49465 0.00000 0.00000 0.01488
59 11D-2 0.21403 0.28731 0.00000 0.00000 -0.92329
31 32 33 34 35
V V V V V
Eigenvalues -- 0.63268 0.67705 0.86148 0.89392 0.95777
1 1 O 1S 0.07633 0.04828 -0.01565 0.00000 -0.00800
2 2S -0.02048 -0.05628 0.12327 0.00000 -0.03862
3 3S -1.99573 -0.89344 -0.40749 0.00000 0.12007
4 4S -5.74640 -1.09088 -2.02154 0.00000 -0.24048
5 5PX 0.25474 -0.02778 -0.14613 0.00000 -0.06359
6 5PY -0.08339 0.22220 -0.03944 0.00000 0.02332
7 5PZ 0.00000 0.00000 0.00000 -0.07331 0.00000
8 6PX 0.96175 -0.02532 0.51414 0.00000 0.19894
9 6PY -0.62428 0.79168 -0.76286 0.00000 -0.86484
10 6PZ 0.00000 0.00000 0.00000 -0.12342 0.00000
11 7PX 1.08515 -0.28803 1.58429 0.00000 0.52949
12 7PY 0.18549 0.15883 -0.82080 0.00000 -0.21298
13 7PZ 0.00000 0.00000 0.00000 0.01039 0.00000
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17 8D+2 0.00560 -0.00801 -0.02599 0.00000 0.00166
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22 9D+2 -0.02568 -0.07836 -0.69209 0.00000 -0.42566
23 9D-2 -0.04759 -0.01571 0.10856 0.00000 0.12141
24 2 H 1S 0.31110 -0.01223 -0.52372 0.00000 -0.07589
25 2S 6.87454 -0.12467 5.11005 0.00000 2.91570
26 3S 0.97896 -0.18499 0.60097 0.00000 0.36104
27 4PX -0.01151 0.01006 0.25217 0.00000 0.08365
28 4PY 0.02460 0.01782 -0.04602 0.00000 0.06816
29 4PZ 0.00000 0.00000 0.00000 0.00447 0.00000
30 5PX 3.08935 0.02126 0.80347 0.00000 0.73021
31 5PY -1.33063 -0.35919 -0.43294 0.00000 -1.14250
32 5PZ 0.00000 0.00000 0.00000 -0.01682 0.00000
33 3 Cl 1S -0.00534 0.01466 -0.00116 0.00000 -0.02654
34 2S 0.05067 -0.02198 0.07851 0.00000 0.03332
35 3S 0.00436 0.14988 0.09217 0.00000 -0.29462
36 4S -0.29872 -0.16113 -0.56916 0.00000 -0.17277
37 5S -0.03089 1.51741 -1.75644 0.00000 -2.02535
38 6PX -0.03757 -0.02394 -0.13407 0.00000 0.22621
39 6PY 0.02087 -0.14507 -0.00381 0.00000 -0.11806
40 6PZ 0.00000 0.00000 0.00000 0.30117 0.00000
41 7PX 0.12301 0.08635 0.54159 0.00000 -0.99559
42 7PY -0.04711 0.47182 0.05342 0.00000 0.55123
43 7PZ 0.00000 0.00000 0.00000 -1.27317 0.00000
44 8PX 0.24940 0.00142 -0.49247 0.00000 1.62878
45 8PY -0.87206 0.33483 -1.41659 0.00000 -2.29870
46 8PZ 0.00000 0.00000 0.00000 1.63609 0.00000
47 9PX 0.13604 0.15582 0.13297 0.00000 -0.33610
48 9PY 0.17316 0.82386 -0.44006 0.00000 -0.28834
49 9PZ 0.00000 0.00000 0.00000 -0.60294 0.00000
50 10D 0 0.00138 -0.04662 0.02636 0.00000 0.07112
51 10D+1 0.00000 0.00000 0.00000 0.00436 0.00000
52 10D-1 0.00000 0.00000 0.00000 0.00316 0.00000
53 10D+2 -0.00255 -0.07155 -0.00675 0.00000 0.03469
54 10D-2 0.02696 0.02501 -0.03546 0.00000 0.08745
55 11D 0 0.38085 -0.66353 0.37215 0.00000 0.50407
56 11D+1 0.00000 0.00000 0.00000 -0.00706 0.00000
57 11D-1 0.00000 0.00000 0.00000 0.10815 0.00000
58 11D+2 0.28539 -1.16049 0.62731 0.00000 0.68132
59 11D-2 0.45391 0.19910 0.30392 0.00000 0.47964
36 37 38 39 40
V V V V V
Eigenvalues -- 0.97846 1.09964 1.13064 1.13587 1.15958
1 1 O 1S -0.02919 0.00000 0.00080 -0.02511 0.00000
2 2S -0.12518 0.00000 -0.02415 0.03049 0.00000
3 3S 1.23817 0.00000 0.16184 0.77854 0.00000
4 4S 6.10997 0.00000 -0.49964 3.30597 0.00000
5 5PX 0.02265 0.00000 0.07685 0.09210 0.00000
6 5PY -0.05095 0.00000 0.29591 -0.04124 0.00000
7 5PZ 0.00000 -0.14620 0.00000 0.00000 -0.16876
8 6PX -0.03779 0.00000 -0.16426 -0.07257 0.00000
9 6PY -1.07673 0.00000 0.05261 -0.17244 0.00000
10 6PZ 0.00000 -0.03958 0.00000 0.00000 0.04290
11 7PX -0.63759 0.00000 0.12767 -0.05372 0.00000
12 7PY -2.01358 0.00000 0.37772 -0.30412 0.00000
13 7PZ 0.00000 -0.81236 0.00000 0.00000 -0.22494
14 8D 0 -0.00256 0.00000 -0.01299 -0.01817 0.00000
15 8D+1 0.00000 -0.01434 0.00000 0.00000 0.00516
16 8D-1 0.00000 -0.00785 0.00000 0.00000 -0.01586
17 8D+2 0.02087 0.00000 -0.00260 0.01614 0.00000
18 8D-2 -0.00151 0.00000 0.00192 0.00489 0.00000
19 9D 0 -0.65687 0.00000 0.70718 0.16483 0.00000
20 9D+1 0.00000 1.08549 0.00000 0.00000 -0.50273
21 9D-1 0.00000 0.43261 0.00000 0.00000 1.16097
22 9D+2 -0.28230 0.00000 0.60803 -0.32206 0.00000
23 9D-2 -0.02021 0.00000 -0.06811 -1.16979 0.00000
24 2 H 1S 0.30462 0.00000 0.04444 0.19702 0.00000
25 2S -2.28323 0.00000 -0.92041 -2.47474 0.00000
26 3S 0.58621 0.00000 -0.01642 -0.09714 0.00000
27 4PX -0.08279 0.00000 -0.02298 -0.08219 0.00000
28 4PY 0.03180 0.00000 0.01762 0.06697 0.00000
29 4PZ 0.00000 -0.03754 0.00000 0.00000 0.03011
30 5PX -0.25046 0.00000 -0.44288 -0.83242 0.00000
31 5PY 0.24957 0.00000 0.61553 -0.09298 0.00000
32 5PZ 0.00000 0.77795 0.00000 0.00000 -0.56231
33 3 Cl 1S -0.01698 0.00000 -0.05225 0.02364 0.00000
34 2S 0.08066 0.00000 -0.23494 0.10071 0.00000
35 3S -0.10866 0.00000 -0.99147 0.44202 0.00000
36 4S -0.76976 0.00000 2.20016 -0.85175 0.00000
37 5S -4.66634 0.00000 0.18265 -1.09844 0.00000
38 6PX -0.12021 0.00000 -0.04762 0.01175 0.00000
39 6PY -0.16097 0.00000 -0.12535 -0.01308 0.00000
40 6PZ 0.00000 -0.01363 0.00000 0.00000 -0.01012
41 7PX 0.52982 0.00000 0.22471 0.00897 0.00000
42 7PY 0.74667 0.00000 0.55778 0.07477 0.00000
43 7PZ 0.00000 0.04142 0.00000 0.00000 -0.01033
44 8PX -0.82675 0.00000 -0.49777 -0.65307 0.00000
45 8PY -2.95891 0.00000 0.37524 -0.60117 0.00000
46 8PZ 0.00000 0.15858 0.00000 0.00000 0.58700
47 9PX 0.43191 0.00000 -0.02278 -0.05829 0.00000
48 9PY -0.95334 0.00000 0.23998 -0.41615 0.00000
49 9PZ 0.00000 0.24505 0.00000 0.00000 0.13504
50 10D 0 0.02016 0.00000 0.11068 -0.04268 0.00000
51 10D+1 0.00000 0.02915 0.00000 0.00000 -0.07976
52 10D-1 0.00000 -0.06919 0.00000 0.00000 -0.31325
53 10D+2 0.05205 0.00000 0.30565 -0.01320 0.00000
54 10D-2 -0.01498 0.00000 -0.12090 0.34268 0.00000
55 11D 0 0.53804 0.00000 -0.35722 0.07284 0.00000
56 11D+1 0.00000 -0.17562 0.00000 0.00000 0.08281
57 11D-1 0.00000 0.30245 0.00000 0.00000 0.97752
58 11D+2 0.86204 0.00000 -0.42664 0.27564 0.00000
59 11D-2 -0.20383 0.00000 -0.17805 -1.04325 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 1.29032 1.36615 1.39086 1.39943 1.40583
1 1 O 1S -0.03350 0.00000 -0.00361 0.00000 0.00804
2 2S -0.06537 0.00000 -0.01045 0.00000 -0.09691
3 3S 1.34309 0.00000 0.08903 0.00000 0.66562
4 4S 2.78885 0.00000 0.57547 0.00000 2.70809
5 5PX 0.41827 0.00000 -0.03873 0.00000 0.29644
6 5PY -0.03754 0.00000 -0.05858 0.00000 0.25385
7 5PZ 0.00000 -0.46947 0.00000 -0.31956 0.00000
8 6PX -0.96099 0.00000 0.13831 0.00000 -1.00276
9 6PY -0.71836 0.00000 -0.20535 0.00000 0.25748
10 6PZ 0.00000 0.83712 0.00000 0.64150 0.00000
11 7PX -0.54858 0.00000 -0.37517 0.00000 -0.49102
12 7PY -0.31286 0.00000 -0.11142 0.00000 0.04678
13 7PZ 0.00000 -0.05622 0.00000 0.19342 0.00000
14 8D 0 -0.04318 0.00000 -0.00563 0.00000 -0.03347
15 8D+1 0.00000 0.00347 0.00000 -0.00171 0.00000
16 8D-1 0.00000 -0.01380 0.00000 -0.01447 0.00000
17 8D+2 0.04597 0.00000 0.01379 0.00000 -0.01950
18 8D-2 -0.03010 0.00000 0.00004 0.00000 -0.00707
19 9D 0 0.30474 0.00000 0.11814 0.00000 0.05859
20 9D+1 0.00000 -0.12012 0.00000 -0.15101 0.00000
21 9D-1 0.00000 -0.01994 0.00000 0.15839 0.00000
22 9D+2 -0.28880 0.00000 0.00961 0.00000 -0.04680
23 9D-2 0.49982 0.00000 0.01732 0.00000 -0.16081
24 2 H 1S 0.41638 0.00000 0.20033 0.00000 -0.04560
25 2S -2.03738 0.00000 -0.56148 0.00000 -2.60515
26 3S -0.21343 0.00000 -0.11915 0.00000 0.03293
27 4PX -0.33604 0.00000 0.00798 0.00000 -0.18954
28 4PY 0.15025 0.00000 0.02305 0.00000 0.09585
29 4PZ 0.00000 -0.03719 0.00000 -0.01632 0.00000
30 5PX -0.42066 0.00000 0.11552 0.00000 -0.84811
31 5PY -0.05163 0.00000 0.11005 0.00000 0.01501
32 5PZ 0.00000 -0.06565 0.00000 -0.39605 0.00000
33 3 Cl 1S 0.08067 0.00000 0.03095 0.00000 -0.05978
34 2S 0.33332 0.00000 0.11846 0.00000 -0.21887
35 3S 1.50080 0.00000 0.56428 0.00000 -1.07622
36 4S -2.60283 0.00000 -0.94090 0.00000 1.71653
37 5S -0.51276 0.00000 0.19958 0.00000 -1.34476
38 6PX 0.00410 0.00000 -0.00286 0.00000 -0.00137
39 6PY -0.05621 0.00000 -0.02679 0.00000 0.04023
40 6PZ 0.00000 -0.00355 0.00000 -0.00449 0.00000
41 7PX -0.04973 0.00000 0.01790 0.00000 0.00209
42 7PY 0.31299 0.00000 0.13975 0.00000 -0.19850
43 7PZ 0.00000 0.03596 0.00000 0.02664 0.00000
44 8PX 0.39182 0.00000 -0.05307 0.00000 -0.02466
45 8PY -1.44695 0.00000 -0.36312 0.00000 0.47271
46 8PZ 0.00000 -0.19552 0.00000 -0.06350 0.00000
47 9PX 0.05170 0.00000 0.06123 0.00000 0.15475
48 9PY -0.14605 0.00000 0.12290 0.00000 -0.61383
49 9PZ 0.00000 -0.00791 0.00000 -0.08169 0.00000
50 10D 0 -0.16030 0.00000 1.09923 0.00000 -0.18897
51 10D+1 0.00000 -0.80717 0.00000 0.93219 0.00000
52 10D-1 0.00000 0.72939 0.00000 0.70243 0.00000
53 10D+2 0.10966 0.00000 -0.47110 0.00000 -0.75813
54 10D-2 -0.23083 0.00000 -0.10090 0.00000 -0.56399
55 11D 0 0.32327 0.00000 -0.75578 0.00000 0.01012
56 11D+1 0.00000 0.56489 0.00000 -0.67309 0.00000
57 11D-1 0.00000 -0.75922 0.00000 -0.58444 0.00000
58 11D+2 0.56913 0.00000 0.46251 0.00000 0.41748
59 11D-2 0.59772 0.00000 0.01327 0.00000 0.46132
46 47 48 49 50
V V V V V
Eigenvalues -- 1.48591 1.51828 1.53407 1.65951 2.03889
1 1 O 1S 0.01864 0.00000 -0.00955 -0.04204 0.00000
2 2S -0.21310 0.00000 0.13278 0.61218 0.00000
3 3S 0.58429 0.00000 -0.46275 -0.75385 0.00000
4 4S -0.58213 0.00000 -2.09468 2.87004 0.00000
5 5PX -0.16930 0.00000 -0.26011 0.48963 0.00000
6 5PY 0.34007 0.00000 0.24189 0.54566 0.00000
7 5PZ 0.00000 -0.77532 0.00000 0.00000 0.01895
8 6PX 0.62618 0.00000 0.78257 -1.16929 0.00000
9 6PY -0.85028 0.00000 -1.39192 -1.25708 0.00000
10 6PZ 0.00000 1.27635 0.00000 0.00000 -0.57296
11 7PX 0.42549 0.00000 0.46936 0.20589 0.00000
12 7PY -0.21739 0.00000 0.25668 -0.99951 0.00000
13 7PZ 0.00000 -0.19484 0.00000 0.00000 0.19792
14 8D 0 -0.02995 0.00000 0.02452 0.02848 0.00000
15 8D+1 0.00000 -0.00227 0.00000 0.00000 -0.06780
16 8D-1 0.00000 0.01684 0.00000 0.00000 0.02182
17 8D+2 -0.04514 0.00000 -0.06496 -0.01165 0.00000
18 8D-2 -0.01062 0.00000 0.02708 0.02484 0.00000
19 9D 0 0.36009 0.00000 -0.29295 -0.65331 0.00000
20 9D+1 0.00000 -0.09820 0.00000 0.00000 0.78430
21 9D-1 0.00000 -0.56150 0.00000 0.00000 -0.11881
22 9D+2 0.33950 0.00000 0.40461 0.05308 0.00000
23 9D-2 0.32713 0.00000 -0.30734 -0.05682 0.00000
24 2 H 1S 0.22472 0.00000 -0.57267 -0.88252 0.00000
25 2S 1.11028 0.00000 4.50935 0.18406 0.00000
26 3S 0.14340 0.00000 0.12911 0.05685 0.00000
27 4PX 0.03450 0.00000 0.37827 0.03257 0.00000
28 4PY -0.06104 0.00000 0.12511 -0.20721 0.00000
29 4PZ 0.00000 0.05369 0.00000 0.00000 1.37410
30 5PX 0.38846 0.00000 1.48282 0.40436 0.00000
31 5PY 0.47852 0.00000 -1.09085 0.32793 0.00000
32 5PZ 0.00000 -0.32499 0.00000 0.00000 -0.18664
33 3 Cl 1S 0.02068 0.00000 0.06550 0.01194 0.00000
34 2S 0.09557 0.00000 0.32821 0.11940 0.00000
35 3S 0.40255 0.00000 1.30347 0.31335 0.00000
36 4S -0.45042 0.00000 -2.33876 -1.26995 0.00000
37 5S -0.47897 0.00000 -0.21328 -1.78401 0.00000
38 6PX -0.02073 0.00000 0.03300 -0.00548 0.00000
39 6PY -0.05394 0.00000 -0.05157 0.03181 0.00000
40 6PZ 0.00000 -0.00050 0.00000 0.00000 -0.00267
41 7PX 0.10188 0.00000 -0.16057 0.00570 0.00000
42 7PY 0.31657 0.00000 0.33637 -0.16085 0.00000
43 7PZ 0.00000 0.04623 0.00000 0.00000 0.00138
44 8PX -0.17637 0.00000 0.39796 0.12780 0.00000
45 8PY -0.79987 0.00000 -1.94442 -0.95880 0.00000
46 8PZ 0.00000 -0.49648 0.00000 0.00000 0.05831
47 9PX -0.17222 0.00000 0.10040 -0.18886 0.00000
48 9PY -0.15796 0.00000 -0.02876 -0.52676 0.00000
49 9PZ 0.00000 0.21201 0.00000 0.00000 -0.07026
50 10D 0 -0.37672 0.00000 -0.28394 0.22886 0.00000
51 10D+1 0.00000 0.13115 0.00000 0.00000 0.00207
52 10D-1 0.00000 -0.68550 0.00000 0.00000 0.07797
53 10D+2 -0.77550 0.00000 -0.11945 0.15797 0.00000
54 10D-2 0.69259 0.00000 -0.69755 0.32912 0.00000
55 11D 0 0.45478 0.00000 0.81521 0.01674 0.00000
56 11D+1 0.00000 -0.11926 0.00000 0.00000 -0.13484
57 11D-1 0.00000 -0.01213 0.00000 0.00000 0.00688
58 11D+2 0.97786 0.00000 0.73498 0.12387 0.00000
59 11D-2 -0.61444 0.00000 0.67353 -0.09932 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 2.17721 2.40560 2.66043 2.82563 3.62700
1 1 O 1S -0.00085 -0.00626 -0.01354 -0.09139 0.00000
2 2S 0.24066 0.53185 1.22270 -1.77697 0.00000
3 3S -0.49367 -1.01522 -1.07401 5.32834 0.00000
4 4S -0.27115 -1.23029 -0.01106 4.23153 0.00000
5 5PX 0.26443 -0.62059 -0.36336 -0.11232 0.00000
6 5PY -0.25654 0.62134 -0.42617 0.15956 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.04189
8 6PX -1.02455 1.36876 -1.14749 -2.33163 0.00000
9 6PY 0.62232 -2.36162 2.76174 -0.36021 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.19792
11 7PX -0.25966 0.33015 -0.42298 -1.01637 0.00000
12 7PY 0.53382 -0.29610 0.41879 -0.13413 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.29151
14 8D 0 0.01167 -0.02911 0.10734 0.17454 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.84340
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.85416
17 8D+2 -0.07476 0.01593 -0.10895 -0.24915 0.00000
18 8D-2 -0.01088 -0.02830 0.09592 0.11044 0.00000
19 9D 0 -0.05937 -0.18038 0.10027 -0.78324 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.49760
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.58483
22 9D+2 0.90630 -1.01362 1.35853 0.70575 0.00000
23 9D-2 0.82881 0.56010 -0.54196 -0.46260 0.00000
24 2 H 1S -0.68400 0.88356 -1.42352 -2.17662 0.00000
25 2S -0.54283 2.99641 -2.07733 -4.79456 0.00000
26 3S -0.18501 0.29492 -0.09026 -0.30172 0.00000
27 4PX 0.34924 -0.51767 -1.05017 -0.87416 0.00000
28 4PY 1.24451 0.67992 -0.15734 0.24470 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.06603
30 5PX -0.15933 1.48321 -0.34846 -1.37306 0.00000
31 5PY -0.24741 -0.40852 0.23717 0.30601 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00000 -0.26148
33 3 Cl 1S -0.01055 0.00294 -0.01601 0.01632 0.00000
34 2S -0.09897 0.17278 -0.28030 0.19038 0.00000
35 3S -0.26548 0.25967 -0.57611 0.47703 0.00000
36 4S 1.00241 -1.96977 2.70929 -1.24941 0.00000
37 5S 0.71511 -0.37307 0.85406 -0.73616 0.00000
38 6PX -0.02983 -0.00400 0.00030 -0.01239 0.00000
39 6PY -0.01779 0.11672 -0.11949 0.04606 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00229
41 7PX 0.10199 0.01932 0.00570 0.05407 0.00000
42 7PY 0.11259 -0.62626 0.60788 -0.10331 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00971
44 8PX 0.38989 0.17393 -0.16155 -0.12620 0.00000
45 8PY 0.91142 -1.33901 2.11003 -0.92968 0.00000
46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.20826
47 9PX -0.00136 -0.00447 0.02182 0.11148 0.00000
48 9PY 0.10179 0.05457 0.09196 -0.18736 0.00000
49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.07689
50 10D 0 -0.01558 0.24534 -0.24328 0.19069 0.00000
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00346
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00266
53 10D+2 -0.14234 0.41197 -0.46918 0.23316 0.00000
54 10D-2 0.34949 0.01621 -0.00398 0.10821 0.00000
55 11D 0 -0.22429 0.12036 -0.38673 0.16633 0.00000
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57 11D-1 0.00000 0.00000 0.00000 0.00000 -0.20945
58 11D+2 -0.32136 0.32521 -0.66322 0.31125 0.00000
59 11D-2 0.17387 0.09213 -0.14252 -0.12716 0.00000
56 57 58 59
V V V V
Eigenvalues -- 3.63824 3.65612 3.70098 4.13377
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2 2S 0.04676 0.00000 -0.15730 -0.44779
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4 4S 0.46211 0.00000 1.50924 2.00407
5 5PX 0.03604 0.00000 -0.02347 -0.29883
6 5PY 0.08291 0.00000 0.13073 0.06293
7 5PZ 0.00000 -0.00784 0.00000 0.00000
8 6PX 0.05148 0.00000 0.19274 -1.78954
9 6PY -0.49054 0.00000 -0.73181 0.37942
10 6PZ 0.00000 0.06300 0.00000 0.00000
11 7PX -0.08906 0.00000 -0.00766 -0.34157
12 7PY -0.47773 0.00000 -0.42938 -0.16364
13 7PZ 0.00000 -0.11427 0.00000 0.00000
14 8D 0 0.85918 0.00000 0.59510 -0.62476
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43 7PZ 0.00000 -0.00271 0.00000 0.00000 0.00000
44 8PX -0.00345 0.00000 0.00001 0.00136 0.00300
45 8PY -0.00146 0.00000 -0.00464 0.01660 -0.03226
46 8PZ 0.00000 -0.00238 0.00000 0.00000 0.00000
47 9PX -0.00019 0.00000 0.00003 -0.00002 0.00026
48 9PY 0.00017 0.00000 -0.00053 0.00185 -0.00217
49 9PZ 0.00000 -0.00042 0.00000 0.00000 0.00000
50 10D 0 0.00030 0.00000 0.00017 -0.00099 0.00021
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00040 0.00000 0.00000 0.00000
53 10D+2 0.00053 0.00000 0.00040 -0.00206 0.00105
54 10D-2 -0.00015 0.00000 -0.00001 0.00001 -0.00024
55 11D 0 -0.00019 0.00000 0.00026 -0.00047 0.00314
56 11D+1 0.00000 0.00001 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00007 0.00000 0.00000 0.00000
58 11D+2 -0.00018 0.00000 0.00068 -0.00173 0.00655
59 11D-2 0.00001 0.00000 -0.00022 0.00086 -0.00086
36 37 38 39 40
36 4S 0.31259
37 5S 0.02318 0.01560
38 6PX 0.00052 0.00082 1.07377
39 6PY 0.04450 0.02296 0.00067 1.03295
40 6PZ 0.00000 0.00000 0.00000 0.00000 1.07428
41 7PX -0.00136 -0.00024 -0.18252 -0.00183 0.00000
42 7PY -0.10748 -0.05188 -0.00201 -0.07775 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.18423
44 8PX -0.00327 -0.00059 -0.12669 -0.00235 0.00000
45 8PY -0.04998 -0.01422 0.00184 -0.02510 0.00000
46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.12675
47 9PX -0.00032 -0.00012 -0.01058 -0.00038 0.00000
48 9PY 0.00186 0.00302 -0.00091 0.00404 0.00000
49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01171
50 10D 0 0.00602 0.00428 -0.00011 0.00598 0.00000
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00028
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00052
53 10D+2 0.01102 0.00732 0.00009 0.01025 0.00000
54 10D-2 0.00013 0.00035 -0.00032 0.00075 0.00000
55 11D 0 -0.00006 -0.00222 -0.00195 -0.00272 0.00000
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00131
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00341
58 11D+2 0.00096 -0.00396 -0.00036 -0.00479 0.00000
59 11D-2 -0.00068 0.00010 0.00134 0.00014 0.00000
41 42 43 44 45
41 7PX 0.44929
42 7PY 0.00523 0.18626
43 7PZ 0.00000 0.00000 0.45470
44 8PX 0.31791 0.00651 0.00000 0.22582
45 8PY -0.00464 0.05942 0.00000 -0.00154 0.02409
46 8PZ 0.00000 0.00000 0.31863 0.00000 0.00000
47 9PX 0.02455 0.00088 0.00000 0.01781 0.00013
48 9PY 0.00284 -0.00941 0.00000 0.00208 -0.00221
49 9PZ 0.00000 0.00000 0.02741 0.00000 0.00000
50 10D 0 0.00026 -0.01437 0.00000 0.00007 -0.00400
51 10D+1 0.00000 0.00000 -0.00073 0.00000 0.00000
52 10D-1 0.00000 0.00000 -0.00048 0.00000 0.00000
53 10D+2 -0.00026 -0.02463 0.00000 -0.00031 -0.00686
54 10D-2 0.00152 -0.00179 0.00000 0.00027 -0.00103
55 11D 0 0.00504 0.00668 0.00000 0.00347 0.00124
56 11D+1 0.00000 0.00000 -0.00322 0.00000 0.00000
57 11D-1 0.00000 0.00000 -0.00905 0.00000 0.00000
58 11D+2 0.00105 0.01162 0.00000 0.00080 0.00214
59 11D-2 -0.00351 -0.00020 0.00000 -0.00257 0.00008
46 47 48 49 50
46 8PZ 0.22517
47 9PX 0.00000 0.00159
48 9PY 0.00000 0.00020 0.00065
49 9PZ 0.02020 0.00000 0.00000 0.00218
50 10D 0 0.00000 -0.00001 0.00083 0.00000 0.00118
51 10D+1 -0.00049 0.00000 0.00000 -0.00003 0.00000
52 10D-1 -0.00191 0.00000 0.00000 -0.00086 0.00000
53 10D+2 0.00000 -0.00001 0.00142 0.00000 0.00202
54 10D-2 0.00000 -0.00036 -0.00005 0.00000 0.00009
55 11D 0 0.00000 0.00023 -0.00045 0.00000 -0.00061
56 11D+1 -0.00223 0.00000 0.00000 -0.00018 0.00000
57 11D-1 -0.00642 0.00000 0.00000 -0.00059 0.00000
58 11D+2 0.00000 0.00011 -0.00084 0.00000 -0.00108
59 11D-2 0.00000 -0.00024 -0.00001 0.00000 0.00002
51 52 53 54 55
51 10D+1 0.00000
52 10D-1 -0.00002 0.00132
53 10D+2 0.00000 0.00000 0.00347
54 10D-2 0.00000 0.00000 0.00007 0.00080
55 11D 0 0.00000 0.00000 -0.00105 0.00009 0.00044
56 11D+1 0.00001 -0.00002 0.00000 0.00000 0.00000
57 11D-1 0.00001 0.00007 0.00000 0.00000 0.00000
58 11D+2 0.00000 0.00000 -0.00183 -0.00012 0.00068
59 11D-2 0.00000 0.00000 0.00003 0.00008 -0.00005
56 57 58 59
56 11D+1 0.00002
57 11D-1 0.00006 0.00018
58 11D+2 0.00000 0.00000 0.00127
59 11D-2 0.00000 0.00000 -0.00007 0.00004
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04446
2 2S -0.09079 0.23033
3 3S -0.12777 0.25807 0.30956
4 4S -0.02339 0.04111 0.05049 0.01043
5 5PX -0.01858 0.04166 0.11713 0.02022 0.30146
6 5PY -0.01449 0.04241 0.02803 0.00194 0.02147
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX -0.02067 0.05003 0.09176 0.01548 0.16102
9 6PY 0.00491 0.00654 -0.00551 -0.00269 0.03117
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00010 0.00107 0.00705 0.00184 0.02126
12 7PY 0.00158 -0.00098 -0.00199 -0.00089 0.00680
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00063 -0.00093 0.00005 0.00001 0.00594
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 -0.00010 0.00102 -0.00229 -0.00059 -0.01031
18 8D-2 0.00077 -0.00202 -0.00197 0.00009 -0.00131
19 9D 0 -0.00029 0.00262 0.00103 -0.00010 -0.00168
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00728 -0.01300 -0.01478 -0.00238 0.00545
23 9D-2 -0.00006 -0.00056 -0.00330 0.00028 -0.01567
24 2 H 1S -0.02882 0.06153 0.00972 -0.00110 -0.21762
25 2S 0.01086 -0.01713 -0.02330 -0.00605 -0.02917
26 3S -0.00030 0.00043 0.00129 0.00022 -0.00077
27 4PX -0.00753 0.01511 0.00939 0.00129 -0.02641
28 4PY 0.00080 -0.00133 -0.00007 -0.00004 0.00766
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PX 0.00184 -0.00118 0.00128 0.00005 0.00596
31 5PY -0.00080 0.00117 0.00014 0.00034 -0.00287
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 Cl 1S 0.00048 -0.00192 -0.00283 0.00020 -0.00014
34 2S -0.00312 0.00884 0.01315 -0.00055 0.00112
35 3S 0.00214 -0.01100 -0.01536 -0.00011 -0.00009
36 4S 0.02222 -0.04263 -0.05812 -0.00712 -0.00131
37 5S 0.01070 -0.01628 -0.02410 -0.00448 -0.00076
38 6PX -0.00090 0.00172 0.00683 0.01228 0.01088
39 6PY 0.00547 -0.00699 -0.01624 -0.00355 0.00335
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00249 -0.00479 -0.01937 -0.03400 -0.03054
42 7PY -0.00955 0.00986 0.03157 0.00666 -0.00749
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8PX 0.00392 -0.00813 -0.02216 -0.02537 -0.03692
45 8PY 0.01226 -0.02438 -0.02135 -0.00265 -0.01000
46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 9PX 0.00037 -0.00112 -0.00398 -0.00230 -0.01028
48 9PY 0.00267 -0.00444 -0.00664 -0.00140 -0.00270
49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D 0 0.00201 -0.00378 -0.00595 -0.00115 -0.00047
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+2 0.00354 -0.00667 -0.01072 -0.00199 -0.00220
54 10D-2 -0.00110 0.00262 0.00624 0.00084 0.01523
55 11D 0 -0.00256 0.00391 0.00546 0.00064 0.00203
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+2 -0.00492 0.00756 0.00940 0.00165 -0.00077
59 11D-2 0.00020 -0.00032 0.00017 0.00025 0.00200
6 7 8 9 10
6 5PY 0.20619
7 5PZ 0.00000 0.42493
8 6PX 0.02299 0.00000 0.08967
9 6PY 0.17371 0.00000 0.02266 0.15162
10 6PZ 0.00000 0.30480 0.00000 0.00000 0.21892
11 7PX -0.00509 0.00000 0.01095 -0.00317 0.00000
12 7PY 0.02117 0.00000 0.00407 0.01889 0.00000
13 7PZ 0.00000 0.04269 0.00000 0.00000 0.03110
14 8D 0 0.00364 0.00000 0.00308 0.00361 0.00000
15 8D+1 0.00000 -0.00763 0.00000 0.00000 -0.00548
16 8D-1 0.00000 -0.00415 0.00000 0.00000 -0.00285
17 8D+2 0.00799 0.00000 -0.00492 0.00606 0.00000
18 8D-2 -0.00423 0.00000 -0.00103 -0.00342 0.00000
19 9D 0 0.01241 0.00000 -0.00014 0.01023 0.00000
20 9D+1 0.00000 -0.01090 0.00000 0.00000 -0.00778
21 9D-1 0.00000 -0.01368 0.00000 0.00000 -0.00958
22 9D+2 0.01640 0.00000 0.00185 0.01635 0.00000
23 9D-2 -0.00846 0.00000 -0.00837 -0.00812 0.00000
24 2 H 1S 0.03790 0.00000 -0.10372 0.01060 0.00000
25 2S -0.02848 0.00000 -0.01817 -0.02428 0.00000
26 3S -0.00921 0.00000 -0.00067 -0.00805 0.00000
27 4PX 0.00666 0.00000 -0.01161 0.00198 0.00000
28 4PY 0.00396 0.00000 0.00392 0.00411 0.00000
29 4PZ 0.00000 0.01631 0.00000 0.00000 0.01173
30 5PX -0.01023 0.00000 0.00257 -0.00840 0.00000
31 5PY 0.00415 0.00000 -0.00118 0.00336 0.00000
32 5PZ 0.00000 0.00740 0.00000 0.00000 0.00536
33 3 Cl 1S -0.00392 0.00000 -0.00058 -0.00163 0.00000
34 2S 0.01017 0.00000 0.00261 0.00180 0.00000
35 3S -0.02710 0.00000 -0.00293 -0.01351 0.00000
36 4S 0.03663 0.00000 -0.00515 0.04661 0.00000
37 5S 0.05002 0.00000 -0.00065 0.04582 0.00000
38 6PX 0.00148 0.00000 0.00697 0.00286 0.00000
39 6PY 0.07871 0.00000 0.00344 0.07015 0.00000
40 6PZ 0.00000 0.01443 0.00000 0.00000 0.01483
41 7PX -0.00444 0.00000 -0.01859 -0.00805 0.00000
42 7PY -0.18275 0.00000 -0.00870 -0.16198 0.00000
43 7PZ 0.00000 -0.04066 0.00000 0.00000 -0.04047
44 8PX -0.00689 0.00000 -0.02172 -0.00926 0.00000
45 8PY -0.05966 0.00000 -0.00990 -0.04998 0.00000
46 8PZ 0.00000 -0.05664 0.00000 0.00000 -0.04848
47 9PX -0.00117 0.00000 -0.00558 -0.00164 0.00000
48 9PY 0.00936 0.00000 -0.00161 0.00851 0.00000
49 9PZ 0.00000 -0.01731 0.00000 0.00000 -0.01306
50 10D 0 0.01409 0.00000 -0.00022 0.01276 0.00000
51 10D+1 0.00000 -0.00027 0.00000 0.00000 -0.00017
52 10D-1 0.00000 0.02358 0.00000 0.00000 0.01687
53 10D+2 0.02392 0.00000 -0.00112 0.02164 0.00000
54 10D-2 0.00275 0.00000 0.00824 0.00292 0.00000
55 11D 0 -0.00677 0.00000 0.00125 -0.00626 0.00000
56 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00004
57 11D-1 0.00000 0.00196 0.00000 0.00000 0.00163
58 11D+2 -0.01202 0.00000 0.00007 -0.01137 0.00000
59 11D-2 0.00035 0.00000 0.00103 0.00047 0.00000
11 12 13 14 15
11 7PX 0.00184
12 7PY -0.00025 0.00247
13 7PZ 0.00000 0.00000 0.00510
14 8D 0 0.00033 0.00051 0.00000 0.00020
15 8D+1 0.00000 0.00000 -0.00077 0.00000 0.00014
16 8D-1 0.00000 0.00000 -0.00021 0.00000 0.00007
17 8D+2 -0.00103 0.00062 0.00000 -0.00006 0.00000
18 8D-2 0.00013 -0.00048 0.00000 -0.00007 0.00000
19 9D 0 -0.00055 0.00122 0.00000 0.00016 0.00000
20 9D+1 0.00000 0.00000 -0.00104 0.00000 0.00020
21 9D-1 0.00000 0.00000 -0.00098 0.00000 0.00024
22 9D+2 -0.00004 0.00216 0.00000 0.00056 0.00000
23 9D-2 -0.00069 -0.00130 0.00000 -0.00045 0.00000
24 2 H 1S -0.01753 -0.00157 0.00000 -0.00436 0.00000
25 2S -0.00179 -0.00271 0.00000 -0.00093 0.00000
26 3S 0.00021 -0.00098 0.00000 -0.00019 0.00000
27 4PX -0.00218 -0.00020 0.00000 -0.00057 0.00000
28 4PY 0.00044 0.00061 0.00000 0.00023 0.00000
29 4PZ 0.00000 0.00000 0.00168 0.00000 -0.00029
30 5PX 0.00069 -0.00090 0.00000 -0.00005 0.00000
31 5PY -0.00025 0.00031 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00083 0.00000 -0.00013
33 3 Cl 1S 0.00032 -0.00016 0.00000 -0.00031 0.00000
34 2S -0.00109 0.00018 0.00000 0.00104 0.00000
35 3S 0.00151 -0.00089 0.00000 -0.00175 0.00000
36 4S -0.00032 0.00671 0.00000 -0.00036 0.00000
37 5S -0.00158 0.00580 0.00000 0.00102 0.00000
38 6PX 0.00402 -0.00114 0.00000 0.00044 0.00000
39 6PY -0.00217 0.00898 0.00000 0.00131 0.00000
40 6PZ 0.00000 0.00000 0.00932 0.00000 -0.00032
41 7PX -0.00959 0.00409 0.00000 -0.00113 0.00000
42 7PY 0.00501 -0.02018 0.00000 -0.00320 0.00000
43 7PZ 0.00000 0.00000 -0.02325 0.00000 0.00089
44 8PX -0.00775 0.00230 0.00000 -0.00111 0.00000
45 8PY 0.00123 -0.00618 0.00000 -0.00078 0.00000
46 8PZ 0.00000 0.00000 -0.01901 0.00000 0.00113
47 9PX -0.00111 -0.00002 0.00000 -0.00024 0.00000
48 9PY -0.00053 0.00109 0.00000 0.00016 0.00000
49 9PZ 0.00000 0.00000 -0.00283 0.00000 0.00032
50 10D 0 -0.00047 0.00161 0.00000 0.00027 0.00000
51 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000
52 10D-1 0.00000 0.00000 0.00229 0.00000 -0.00042
53 10D+2 -0.00089 0.00270 0.00000 0.00044 0.00000
54 10D-2 0.00097 0.00054 0.00000 0.00032 0.00000
55 11D 0 0.00027 -0.00072 0.00000 -0.00014 0.00000
56 11D+1 0.00000 0.00000 0.00012 0.00000 0.00000
57 11D-1 0.00000 0.00000 0.00057 0.00000 -0.00004
58 11D+2 0.00030 -0.00146 0.00000 -0.00034 0.00000
59 11D-2 0.00019 0.00004 0.00000 0.00006 0.00000
16 17 18 19 20
16 8D-1 0.00010
17 8D+2 0.00000 0.00075
18 8D-2 0.00000 -0.00014 0.00015
19 9D 0 0.00000 0.00060 -0.00026 0.00079
20 9D+1 0.00012 0.00000 0.00000 0.00000 0.00028
21 9D-1 0.00023 0.00000 0.00000 0.00000 0.00038
22 9D+2 0.00000 0.00045 -0.00023 0.00092 0.00000
23 9D-2 0.00000 0.00022 0.00033 -0.00039 0.00000
24 2 H 1S 0.00000 0.01001 -0.00069 0.00467 0.00000
25 2S 0.00000 -0.00010 0.00028 -0.00137 0.00000
26 3S 0.00000 -0.00037 0.00016 -0.00055 0.00000
27 4PX 0.00000 0.00133 -0.00014 0.00070 0.00000
28 4PY 0.00000 -0.00013 -0.00009 0.00016 0.00000
29 4PZ -0.00015 0.00000 0.00000 0.00000 -0.00042
30 5PX 0.00000 -0.00064 0.00014 -0.00067 0.00000
31 5PY 0.00000 0.00026 -0.00002 0.00026 0.00000
32 5PZ -0.00005 0.00000 0.00000 0.00000 -0.00018
33 3 Cl 1S 0.00000 -0.00057 0.00006 -0.00045 0.00000
34 2S 0.00000 0.00185 -0.00017 0.00134 0.00000
35 3S 0.00000 -0.00358 0.00046 -0.00274 0.00000
36 4S 0.00000 -0.00111 -0.00053 0.00101 0.00000
37 5S 0.00000 0.00200 -0.00089 0.00299 0.00000
38 6PX 0.00000 -0.00057 0.00203 -0.00047 0.00000
39 6PY 0.00000 0.00272 -0.00149 0.00469 0.00000
40 6PZ 0.00184 0.00000 0.00000 0.00000 0.00011
41 7PX 0.00000 0.00148 -0.00498 0.00119 0.00000
42 7PY 0.00000 -0.00679 0.00348 -0.01077 0.00000
43 7PZ -0.00456 0.00000 0.00000 0.00000 -0.00017
44 8PX 0.00000 0.00147 -0.00337 0.00077 0.00000
45 8PY 0.00000 -0.00185 0.00137 -0.00343 0.00000
46 8PZ -0.00289 0.00000 0.00000 0.00000 0.00061
47 9PX 0.00000 0.00036 -0.00022 0.00009 0.00000
48 9PY 0.00000 0.00049 -0.00018 0.00060 0.00000
49 9PZ -0.00011 0.00000 0.00000 0.00000 0.00037
50 10D 0 0.00000 0.00058 -0.00026 0.00085 0.00000
51 10D+1 0.00001 0.00000 0.00000 0.00000 0.00001
52 10D-1 -0.00025 0.00000 0.00000 0.00000 -0.00061
53 10D+2 0.00000 0.00103 -0.00042 0.00145 0.00000
54 10D-2 0.00000 -0.00044 -0.00014 0.00003 0.00000
55 11D 0 0.00000 -0.00036 0.00005 -0.00042 0.00000
56 11D+1 0.00004 0.00000 0.00000 0.00000 0.00001
57 11D-1 0.00008 0.00000 0.00000 0.00000 -0.00003
58 11D+2 0.00000 -0.00049 0.00019 -0.00073 0.00000
59 11D-2 0.00000 -0.00006 0.00003 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00063
22 9D+2 0.00000 0.00269
23 9D-2 0.00000 -0.00102 0.00141
24 2 H 1S 0.00000 -0.00618 0.01018 0.20201
25 2S 0.00000 -0.00218 0.00144 0.01227 0.00946
26 3S 0.00000 -0.00093 0.00036 -0.00091 0.00129
27 4PX 0.00000 -0.00114 0.00131 0.02772 0.00080
28 4PY 0.00000 0.00064 -0.00057 -0.00577 -0.00105
29 4PZ -0.00051 0.00000 0.00000 0.00000 0.00000
30 5PX 0.00000 -0.00074 -0.00004 -0.00695 0.00116
31 5PY 0.00000 0.00025 0.00014 0.00333 -0.00075
32 5PZ -0.00020 0.00000 0.00000 0.00000 0.00000
33 3 Cl 1S 0.00000 -0.00069 0.00025 -0.00103 -0.00018
34 2S 0.00000 0.00203 -0.00083 0.00319 0.00184
35 3S 0.00000 -0.00342 0.00115 -0.00773 0.00252
36 4S 0.00000 0.00488 -0.00146 -0.00681 -0.00479
37 5S 0.00000 0.00587 -0.00211 0.00395 -0.00544
38 6PX 0.00000 0.00127 0.00389 -0.01326 -0.01447
39 6PY 0.00000 0.00799 -0.00326 0.00961 -0.00966
40 6PZ 0.00324 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 -0.00357 -0.00962 0.03558 0.03923
42 7PY 0.00000 -0.01759 0.00741 -0.02507 0.02314
43 7PZ -0.00790 0.00000 0.00000 0.00000 0.00000
44 8PX 0.00000 -0.00282 -0.00591 0.03468 0.02956
45 8PY 0.00000 -0.00358 0.00257 -0.01293 0.00877
46 8PZ -0.00457 0.00000 0.00000 0.00000 0.00000
47 9PX 0.00000 -0.00040 -0.00004 0.00820 0.00293
48 9PY 0.00000 0.00115 -0.00035 0.00230 -0.00052
49 9PZ 0.00003 0.00000 0.00000 0.00000 0.00000
50 10D 0 0.00000 0.00158 -0.00058 0.00163 -0.00152
51 10D+1 0.00002 0.00000 0.00000 0.00000 0.00000
52 10D-1 -0.00080 0.00000 0.00000 0.00000 0.00000
53 10D+2 0.00000 0.00267 -0.00089 0.00375 -0.00253
54 10D-2 0.00000 0.00037 -0.00093 -0.01039 -0.00145
55 11D 0 0.00000 -0.00094 0.00008 -0.00123 0.00091
56 11D+1 0.00007 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00012 0.00000 0.00000 0.00000 0.00000
58 11D+2 0.00000 -0.00176 0.00060 0.00123 0.00128
59 11D-2 0.00000 0.00013 -0.00004 -0.00174 -0.00046
26 27 28 29 30
26 3S 0.00045
27 4PX -0.00013 0.00402
28 4PY -0.00020 -0.00077 0.00030
29 4PZ 0.00000 0.00000 0.00000 0.00063
30 5PX 0.00047 -0.00097 -0.00003 0.00000 0.00073
31 5PY -0.00019 0.00049 -0.00001 0.00000 -0.00035
32 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000
33 3 Cl 1S 0.00064 -0.00028 0.00013 0.00000 -0.00036
34 2S -0.00236 0.00102 -0.00058 0.00000 0.00189
35 3S 0.00240 -0.00166 0.00034 0.00000 -0.00026
36 4S -0.00081 -0.00237 0.00203 0.00000 -0.00384
37 5S -0.00248 0.00011 0.00120 0.00000 -0.00267
38 6PX -0.00092 -0.00079 0.00007 0.00000 -0.00121
39 6PY -0.00373 0.00121 0.00179 0.00000 -0.00414
40 6PZ 0.00000 0.00000 0.00000 0.00093 0.00000
41 7PX 0.00181 0.00243 -0.00048 0.00000 0.00381
42 7PY 0.00838 -0.00329 -0.00404 0.00000 0.00978
43 7PZ 0.00000 0.00000 0.00000 -0.00250 0.00000
44 8PX 0.00140 0.00278 -0.00075 0.00000 0.00253
45 8PY 0.00233 -0.00249 -0.00119 0.00000 0.00308
46 8PZ 0.00000 0.00000 0.00000 -0.00283 0.00000
47 9PX 0.00013 0.00091 -0.00026 0.00000 0.00005
48 9PY -0.00048 0.00017 0.00017 0.00000 -0.00052
49 9PZ 0.00000 0.00000 0.00000 -0.00072 0.00000
50 10D 0 -0.00069 0.00012 0.00032 0.00000 -0.00076
51 10D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
52 10D-1 0.00000 0.00000 0.00000 0.00090 0.00000
53 10D+2 -0.00117 0.00033 0.00051 0.00000 -0.00133
54 10D-2 -0.00010 -0.00125 0.00041 0.00000 0.00024
55 11D 0 0.00039 -0.00008 -0.00012 0.00000 0.00044
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00000 0.00000 0.00009 0.00000
58 11D+2 0.00067 0.00036 -0.00035 0.00000 0.00058
59 11D-2 -0.00004 -0.00022 0.00006 0.00000 0.00000
31 32 33 34 35
31 5PY 0.00020
32 5PZ 0.00000 0.00014
33 3 Cl 1S 0.00049 0.00000 1.08792
34 2S -0.00207 0.00000 -0.31981 1.16606
35 3S 0.00156 0.00000 0.03431 -0.11638 0.27203
36 4S 0.00304 0.00000 0.04894 -0.17921 0.27602
37 5S 0.00105 0.00000 -0.00058 0.00184 0.00219
38 6PX 0.00149 0.00000 -0.00022 0.00010 -0.00253
39 6PY 0.00172 0.00000 0.00282 -0.01140 0.01633
40 6PZ 0.00000 0.00104 0.00000 0.00000 0.00000
41 7PX -0.00499 0.00000 0.00066 -0.00059 0.00684
42 7PY -0.00420 0.00000 -0.00704 0.02906 -0.03818
43 7PZ 0.00000 -0.00271 0.00000 0.00000 0.00000
44 8PX -0.00345 0.00000 0.00001 0.00136 0.00300
45 8PY -0.00146 0.00000 -0.00464 0.01660 -0.03226
46 8PZ 0.00000 -0.00238 0.00000 0.00000 0.00000
47 9PX -0.00019 0.00000 0.00003 -0.00002 0.00026
48 9PY 0.00017 0.00000 -0.00053 0.00185 -0.00217
49 9PZ 0.00000 -0.00042 0.00000 0.00000 0.00000
50 10D 0 0.00030 0.00000 0.00017 -0.00099 0.00021
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00040 0.00000 0.00000 0.00000
53 10D+2 0.00053 0.00000 0.00040 -0.00206 0.00105
54 10D-2 -0.00015 0.00000 -0.00001 0.00001 -0.00024
55 11D 0 -0.00019 0.00000 0.00026 -0.00047 0.00314
56 11D+1 0.00000 0.00001 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00007 0.00000 0.00000 0.00000
58 11D+2 -0.00018 0.00000 0.00068 -0.00173 0.00655
59 11D-2 0.00001 0.00000 -0.00022 0.00086 -0.00086
36 37 38 39 40
36 4S 0.31259
37 5S 0.02318 0.01560
38 6PX 0.00052 0.00082 1.07377
39 6PY 0.04450 0.02296 0.00067 1.03295
40 6PZ 0.00000 0.00000 0.00000 0.00000 1.07428
41 7PX -0.00136 -0.00024 -0.18252 -0.00183 0.00000
42 7PY -0.10748 -0.05188 -0.00201 -0.07775 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.18423
44 8PX -0.00327 -0.00059 -0.12669 -0.00235 0.00000
45 8PY -0.04998 -0.01422 0.00184 -0.02510 0.00000
46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.12675
47 9PX -0.00032 -0.00012 -0.01058 -0.00038 0.00000
48 9PY 0.00186 0.00302 -0.00091 0.00404 0.00000
49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01171
50 10D 0 0.00602 0.00428 -0.00011 0.00598 0.00000
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00028
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00052
53 10D+2 0.01102 0.00732 0.00009 0.01025 0.00000
54 10D-2 0.00013 0.00035 -0.00032 0.00075 0.00000
55 11D 0 -0.00006 -0.00222 -0.00195 -0.00272 0.00000
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00131
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00341
58 11D+2 0.00096 -0.00396 -0.00036 -0.00479 0.00000
59 11D-2 -0.00068 0.00010 0.00134 0.00014 0.00000
41 42 43 44 45
41 7PX 0.44929
42 7PY 0.00523 0.18626
43 7PZ 0.00000 0.00000 0.45470
44 8PX 0.31791 0.00651 0.00000 0.22582
45 8PY -0.00464 0.05942 0.00000 -0.00154 0.02409
46 8PZ 0.00000 0.00000 0.31863 0.00000 0.00000
47 9PX 0.02455 0.00088 0.00000 0.01781 0.00013
48 9PY 0.00284 -0.00941 0.00000 0.00208 -0.00221
49 9PZ 0.00000 0.00000 0.02741 0.00000 0.00000
50 10D 0 0.00026 -0.01437 0.00000 0.00007 -0.00400
51 10D+1 0.00000 0.00000 -0.00073 0.00000 0.00000
52 10D-1 0.00000 0.00000 -0.00048 0.00000 0.00000
53 10D+2 -0.00026 -0.02463 0.00000 -0.00031 -0.00686
54 10D-2 0.00152 -0.00179 0.00000 0.00027 -0.00103
55 11D 0 0.00504 0.00668 0.00000 0.00347 0.00124
56 11D+1 0.00000 0.00000 -0.00322 0.00000 0.00000
57 11D-1 0.00000 0.00000 -0.00905 0.00000 0.00000
58 11D+2 0.00105 0.01162 0.00000 0.00080 0.00214
59 11D-2 -0.00351 -0.00020 0.00000 -0.00257 0.00008
46 47 48 49 50
46 8PZ 0.22517
47 9PX 0.00000 0.00159
48 9PY 0.00000 0.00020 0.00065
49 9PZ 0.02020 0.00000 0.00000 0.00218
50 10D 0 0.00000 -0.00001 0.00083 0.00000 0.00118
51 10D+1 -0.00049 0.00000 0.00000 -0.00003 0.00000
52 10D-1 -0.00191 0.00000 0.00000 -0.00086 0.00000
53 10D+2 0.00000 -0.00001 0.00142 0.00000 0.00202
54 10D-2 0.00000 -0.00036 -0.00005 0.00000 0.00009
55 11D 0 0.00000 0.00023 -0.00045 0.00000 -0.00061
56 11D+1 -0.00223 0.00000 0.00000 -0.00018 0.00000
57 11D-1 -0.00642 0.00000 0.00000 -0.00059 0.00000
58 11D+2 0.00000 0.00011 -0.00084 0.00000 -0.00108
59 11D-2 0.00000 -0.00024 -0.00001 0.00000 0.00002
51 52 53 54 55
51 10D+1 0.00000
52 10D-1 -0.00002 0.00132
53 10D+2 0.00000 0.00000 0.00347
54 10D-2 0.00000 0.00000 0.00007 0.00080
55 11D 0 0.00000 0.00000 -0.00105 0.00009 0.00044
56 11D+1 0.00001 -0.00002 0.00000 0.00000 0.00000
57 11D-1 0.00001 0.00007 0.00000 0.00000 0.00000
58 11D+2 0.00000 0.00000 -0.00183 -0.00012 0.00068
59 11D-2 0.00000 0.00000 0.00003 0.00008 -0.00005
56 57 58 59
56 11D+1 0.00002
57 11D-1 0.00006 0.00018
58 11D+2 0.00000 0.00000 0.00127
59 11D-2 0.00000 0.00000 -0.00007 0.00004
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.08891
2 2S -0.04089 0.46066
3 3S -0.04697 0.40889 0.61912
4 4S -0.00327 0.03190 0.07368 0.02087
5 5PX 0.00000 0.00000 0.00000 0.00000 0.60292
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 0.16143
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 0.00556
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 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.00278 0.03592 0.00953 -0.00097 0.11782
25 2S 0.00140 -0.01207 -0.03000 -0.00995 0.00606
26 3S -0.00002 0.00016 0.00102 0.00035 0.00002
27 4PX -0.00149 0.01308 0.00715 0.00028 0.01866
28 4PY -0.00003 0.00025 0.00001 0.00000 0.00184
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PX 0.00033 -0.00101 0.00153 0.00004 0.00044
31 5PY 0.00003 -0.00022 -0.00004 -0.00006 -0.00019
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000
34 2S 0.00000 0.00001 0.00061 -0.00008 0.00000
35 3S 0.00001 -0.00070 -0.00434 -0.00006 0.00000
36 4S 0.00083 -0.01034 -0.03277 -0.00686 0.00000
37 5S 0.00066 -0.00588 -0.01836 -0.00619 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 -0.00001 -0.00059 -0.00011 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00093
42 7PY -0.00011 0.00141 0.01255 0.00201 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8PX 0.00000 0.00000 0.00000 0.00000 -0.00536
45 8PY 0.00141 -0.01518 -0.02242 -0.00236 0.00000
46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 9PX 0.00000 0.00000 0.00000 0.00000 -0.00109
48 9PY 0.00022 -0.00203 -0.00591 -0.00172 0.00000
49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D 0 -0.00002 0.00043 0.00109 0.00006 0.00000
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+2 -0.00007 0.00131 0.00340 0.00017 0.00000
54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00131
55 11D 0 0.00021 -0.00153 -0.00265 -0.00012 0.00000
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+2 0.00071 -0.00511 -0.00791 -0.00053 0.00000
59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00065
6 7 8 9 10
6 5PY 0.41238
7 5PZ 0.00000 0.84985
8 6PX 0.00000 0.00000 0.17934
9 6PY 0.17415 0.00000 0.00000 0.30324
10 6PZ 0.00000 0.30557 0.00000 0.00000 0.43783
11 7PX 0.00000 0.00000 0.01250 0.00000 0.00000
12 7PY 0.00553 0.00000 0.00000 0.02157 0.00000
13 7PZ 0.00000 0.01116 0.00000 0.00000 0.03551
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 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00454 0.00000 0.12579 0.00284 0.00000
25 2S -0.00131 0.00000 0.01397 -0.00413 0.00000
26 3S -0.00006 0.00000 0.00010 -0.00027 0.00000
27 4PX 0.00160 0.00000 0.00246 0.00043 0.00000
28 4PY 0.00129 0.00000 0.00085 0.00298 0.00000
29 4PZ 0.00000 0.00619 0.00000 0.00000 0.00905
30 5PX -0.00066 0.00000 0.00133 -0.00141 0.00000
31 5PY 0.00146 0.00000 -0.00020 0.00416 0.00000
32 5PZ 0.00000 0.00271 0.00000 0.00000 0.00684
33 3 Cl 1S 0.00000 0.00000 0.00000 0.00004 0.00000
34 2S -0.00002 0.00000 0.00000 -0.00031 0.00000
35 3S 0.00266 0.00000 0.00000 0.00897 0.00000
36 4S -0.00694 0.00000 0.00000 -0.03900 0.00000
37 5S -0.00499 0.00000 0.00000 -0.02258 0.00000
38 6PX 0.00000 0.00000 0.00016 0.00000 0.00000
39 6PY -0.00036 0.00000 0.00000 -0.00688 0.00000
40 6PZ 0.00000 0.00001 0.00000 0.00000 0.00035
41 7PX 0.00000 0.00000 -0.00454 0.00000 0.00000
42 7PY 0.03645 0.00000 0.00000 0.11212 0.00000
43 7PZ 0.00000 -0.00124 0.00000 0.00000 -0.00988
44 8PX 0.00000 0.00000 -0.01377 0.00000 0.00000
45 8PY 0.01689 0.00000 0.00000 0.03561 0.00000
46 8PZ 0.00000 -0.00822 0.00000 0.00000 -0.03074
47 9PX 0.00000 0.00000 -0.00306 0.00000 0.00000
48 9PY 0.00007 0.00000 0.00000 0.00079 0.00000
49 9PZ 0.00000 -0.00184 0.00000 0.00000 -0.00717
50 10D 0 0.00214 0.00000 0.00000 0.00260 0.00000
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00203 0.00000 0.00000 0.00618
53 10D+2 0.00628 0.00000 0.00000 0.00765 0.00000
54 10D-2 0.00000 0.00000 0.00302 0.00000 0.00000
55 11D 0 -0.00094 0.00000 0.00000 -0.00068 0.00000
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00063 0.00000 0.00000 0.00159
58 11D+2 -0.00287 0.00000 0.00000 -0.00213 0.00000
59 11D-2 0.00000 0.00000 0.00100 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00369
12 7PY 0.00000 0.00494
13 7PZ 0.00000 0.00000 0.01021
14 8D 0 0.00000 0.00000 0.00000 0.00040
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00027
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 9D 0 0.00000 0.00000 0.00000 0.00017 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.01198 -0.00024 0.00000 0.00100 0.00000
25 2S 0.00174 -0.00058 0.00000 0.00002 0.00000
26 3S -0.00010 -0.00010 0.00000 0.00000 0.00000
27 4PX -0.00050 -0.00001 0.00000 0.00010 0.00000
28 4PY 0.00001 0.00023 0.00000 0.00001 0.00000
29 4PZ 0.00000 0.00000 0.00064 0.00000 0.00018
30 5PX 0.00071 -0.00009 0.00000 0.00000 0.00000
31 5PY -0.00002 0.00045 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00121 0.00000 0.00002
33 3 Cl 1S 0.00000 0.00001 0.00000 0.00000 0.00000
34 2S 0.00000 -0.00004 0.00000 0.00000 0.00000
35 3S 0.00000 0.00075 0.00000 0.00011 0.00000
36 4S 0.00000 -0.00815 0.00000 0.00002 0.00000
37 5S 0.00000 -0.00657 0.00000 -0.00001 0.00000
38 6PX 0.00013 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 -0.00012 0.00000 -0.00001 0.00000
40 6PZ 0.00000 0.00000 0.00031 0.00000 0.00000
41 7PX -0.00304 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00173 0.00000 0.00037 0.00000
43 7PZ 0.00000 0.00000 -0.00737 0.00000 0.00000
44 8PX -0.00750 0.00000 0.00000 0.00000 0.00000
45 8PY 0.00000 0.00002 0.00000 0.00003 0.00000
46 8PZ 0.00000 0.00000 -0.01840 0.00000 0.00000
47 9PX -0.00159 0.00000 0.00000 0.00000 0.00000
48 9PY 0.00000 0.00066 0.00000 0.00000 0.00000
49 9PZ 0.00000 0.00000 -0.00405 0.00000 0.00000
50 10D 0 0.00000 -0.00005 0.00000 0.00003 0.00000
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00000 0.00036 0.00000 0.00000
53 10D+2 0.00000 -0.00015 0.00000 0.00006 0.00000
54 10D-2 0.00015 0.00000 0.00000 0.00000 0.00000
55 11D 0 0.00000 0.00012 0.00000 -0.00001 0.00000
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00000 0.00036 0.00000 0.00000
58 11D+2 0.00000 0.00043 0.00000 0.00001 0.00000
59 11D-2 0.00012 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00019
17 8D+2 0.00000 0.00150
18 8D-2 0.00000 0.00000 0.00031
19 9D 0 0.00000 0.00000 0.00000 0.00157
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00057
21 9D-1 0.00024 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00046 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00034 0.00000 0.00000
24 2 H 1S 0.00000 0.00359 0.00012 -0.00216 0.00000
25 2S 0.00000 0.00000 -0.00001 0.00016 0.00000
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
27 4PX 0.00000 0.00030 0.00004 0.00011 0.00000
28 4PY 0.00000 0.00004 0.00005 -0.00001 0.00000
29 4PZ -0.00002 0.00000 0.00000 0.00000 0.00045
30 5PX 0.00000 0.00006 0.00000 -0.00018 0.00000
31 5PY 0.00000 -0.00001 0.00000 -0.00002 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00013
33 3 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000
34 2S 0.00000 -0.00001 0.00000 -0.00017 0.00000
35 3S 0.00000 0.00040 0.00000 0.00097 0.00000
36 4S 0.00000 0.00011 0.00000 -0.00029 0.00000
37 5S 0.00000 -0.00004 0.00000 -0.00021 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 -0.00002 0.00000 -0.00032 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00035 0.00000 0.00000
42 7PY 0.00000 0.00136 0.00000 0.00347 0.00000
43 7PZ 0.00032 0.00000 0.00000 0.00000 0.00000
44 8PX 0.00000 0.00000 0.00044 0.00000 0.00000
45 8PY 0.00000 0.00012 0.00000 0.00018 0.00000
46 8PZ 0.00038 0.00000 0.00000 0.00000 0.00000
47 9PX 0.00000 0.00000 0.00001 0.00000 0.00000
48 9PY 0.00000 0.00001 0.00000 0.00004 0.00000
49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D 0 0.00000 0.00008 0.00000 0.00018 0.00000
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00005 0.00000 0.00000 0.00000 0.00000
53 10D+2 0.00000 0.00026 0.00000 0.00008 0.00000
54 10D-2 0.00000 0.00000 0.00003 0.00000 0.00000
55 11D 0 0.00000 0.00001 0.00000 -0.00014 0.00000
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001
57 11D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
58 11D+2 0.00000 -0.00003 0.00000 0.00019 0.00000
59 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00126
22 9D+2 0.00000 0.00538
23 9D-2 0.00000 0.00000 0.00281
24 2 H 1S 0.00000 -0.00448 -0.00343 0.40402
25 2S 0.00000 -0.00039 -0.00012 0.01681 0.01892
26 3S 0.00000 -0.00001 0.00000 -0.00056 0.00183
27 4PX 0.00000 0.00038 -0.00014 0.00000 0.00000
28 4PY 0.00000 -0.00026 0.00058 0.00000 0.00000
29 4PZ -0.00012 0.00000 0.00000 0.00000 0.00000
30 5PX 0.00000 0.00037 0.00000 0.00000 0.00000
31 5PY 0.00000 -0.00005 -0.00010 0.00000 0.00000
32 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000
33 3 Cl 1S 0.00000 0.00002 0.00000 0.00000 0.00000
34 2S 0.00000 -0.00044 0.00000 0.00000 0.00012
35 3S 0.00000 0.00209 0.00000 -0.00029 0.00074
36 4S 0.00000 -0.00243 0.00000 -0.00116 -0.00271
37 5S 0.00000 -0.00070 0.00000 0.00156 -0.00514
38 6PX 0.00000 0.00000 -0.00022 0.00001 0.00018
39 6PY 0.00000 -0.00096 0.00000 0.00002 -0.00024
40 6PZ -0.00019 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00457 -0.00120 -0.00479
42 7PY 0.00000 0.00982 0.00000 -0.00171 0.00573
43 7PZ 0.00375 0.00000 0.00000 0.00000 0.00000
44 8PX 0.00000 0.00000 0.00396 -0.00790 -0.01156
45 8PY 0.00000 0.00032 0.00000 -0.00597 0.00696
46 8PZ 0.00307 0.00000 0.00000 0.00000 0.00000
47 9PX 0.00000 0.00000 0.00001 -0.00234 -0.00160
48 9PY 0.00000 0.00014 0.00000 0.00133 -0.00058
49 9PZ -0.00001 0.00000 0.00000 0.00000 0.00000
50 10D 0 0.00000 0.00009 0.00000 -0.00009 0.00012
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00051 0.00000 0.00000 0.00000 0.00000
53 10D+2 0.00000 0.00075 0.00000 -0.00021 0.00021
54 10D-2 0.00000 0.00000 0.00059 0.00075 0.00016
55 11D 0 0.00000 0.00024 0.00000 0.00039 -0.00028
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
58 11D+2 0.00000 -0.00007 0.00000 -0.00041 -0.00041
59 11D-2 0.00000 0.00000 0.00003 0.00075 0.00019
26 27 28 29 30
26 3S 0.00090
27 4PX 0.00000 0.00805
28 4PY 0.00000 0.00000 0.00059
29 4PZ 0.00000 0.00000 0.00000 0.00126
30 5PX 0.00000 -0.00090 0.00000 0.00000 0.00146
31 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00027 0.00000
33 3 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000
34 2S -0.00024 0.00000 0.00000 0.00000 0.00013
35 3S 0.00097 -0.00003 -0.00001 0.00000 -0.00007
36 4S -0.00060 -0.00018 -0.00032 0.00000 -0.00155
37 5S -0.00326 0.00001 -0.00018 0.00000 -0.00095
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY -0.00004 0.00000 0.00000 0.00000 -0.00012
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX -0.00009 -0.00003 -0.00002 0.00000 0.00019
42 7PY 0.00082 -0.00015 0.00033 0.00000 0.00254
43 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
44 8PX -0.00025 0.00005 -0.00016 0.00000 0.00076
45 8PY 0.00086 -0.00052 0.00035 0.00000 0.00174
46 8PZ 0.00000 0.00000 0.00000 -0.00034 0.00000
47 9PX -0.00006 0.00010 -0.00002 0.00000 0.00003
48 9PY -0.00042 0.00001 0.00000 0.00000 -0.00018
49 9PZ 0.00000 0.00000 0.00000 -0.00011 0.00000
50 10D 0 0.00001 0.00000 0.00002 0.00000 0.00003
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00000 0.00000 0.00003 0.00000
53 10D+2 0.00001 -0.00002 0.00003 0.00000 0.00025
54 10D-2 0.00000 0.00004 0.00004 0.00000 0.00001
55 11D 0 -0.00002 0.00001 -0.00003 0.00000 -0.00003
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00000 0.00000 0.00002 0.00000
58 11D+2 -0.00003 -0.00011 -0.00005 0.00000 -0.00036
59 11D-2 0.00000 0.00000 0.00002 0.00000 0.00000
31 32 33 34 35
31 5PY 0.00041
32 5PZ 0.00000 0.00028
33 3 Cl 1S -0.00001 0.00000 2.17584
34 2S 0.00030 0.00000 -0.17669 2.33212
35 3S -0.00085 0.00000 -0.00360 -0.03852 0.54407
36 4S -0.00248 0.00000 0.00453 -0.11024 0.46568
37 5S -0.00075 0.00000 -0.00002 0.00051 0.00219
38 6PX 0.00004 0.00000 0.00000 0.00000 0.00000
39 6PY -0.00007 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000
41 7PX -0.00130 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00147 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 -0.00049 0.00000 0.00000 0.00000
44 8PX -0.00196 0.00000 0.00000 0.00000 0.00000
45 8PY 0.00083 0.00000 0.00000 0.00000 0.00000
46 8PZ 0.00000 -0.00138 0.00000 0.00000 0.00000
47 9PX -0.00007 0.00000 0.00000 0.00000 0.00000
48 9PY 0.00001 0.00000 0.00000 0.00000 0.00000
49 9PZ 0.00000 -0.00033 0.00000 0.00000 0.00000
50 10D 0 0.00003 0.00000 0.00000 0.00000 0.00000
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00007 0.00000 0.00000 0.00000
53 10D+2 0.00001 0.00000 0.00000 0.00000 0.00000
54 10D-2 -0.00003 0.00000 0.00000 0.00000 0.00000
55 11D 0 -0.00003 0.00000 0.00000 0.00000 0.00000
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00005 0.00000 0.00000 0.00000
58 11D+2 0.00002 0.00000 0.00000 0.00000 0.00000
59 11D-2 0.00001 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4S 0.62518
37 5S 0.03651 0.03120
38 6PX 0.00000 0.00000 2.14753
39 6PY 0.00000 0.00000 0.00000 2.06589
40 6PZ 0.00000 0.00000 0.00000 0.00000 2.14857
41 7PX 0.00000 0.00000 -0.12419 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 -0.05290 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12535
44 8PX 0.00000 0.00000 -0.02269 0.00000 0.00000
45 8PY 0.00000 0.00000 0.00000 -0.00450 0.00000
46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02270
47 9PX 0.00000 0.00000 -0.00044 0.00000 0.00000
48 9PY 0.00000 0.00000 0.00000 0.00017 0.00000
49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00049
50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PX 0.89858
42 7PY 0.00000 0.37251
43 7PZ 0.00000 0.00000 0.90939
44 8PX 0.39382 0.00000 0.00000 0.45164
45 8PY 0.00000 0.07361 0.00000 0.00000 0.04818
46 8PZ 0.00000 0.00000 0.39471 0.00000 0.00000
47 9PX 0.00991 0.00000 0.00000 0.02256 0.00000
48 9PY 0.00000 -0.00380 0.00000 0.00000 -0.00280
49 9PZ 0.00000 0.00000 0.01107 0.00000 0.00000
50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8PZ 0.45034
47 9PX 0.00000 0.00318
48 9PY 0.00000 0.00000 0.00130
49 9PZ 0.02559 0.00000 0.00000 0.00435
50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00236
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00072
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 10D+1 0.00000
52 10D-1 0.00000 0.00263
53 10D+2 0.00000 0.00000 0.00693
54 10D-2 0.00000 0.00000 0.00000 0.00161
55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00088
56 11D+1 0.00001 0.00000 0.00000 0.00000 0.00000
57 11D-1 0.00000 0.00009 0.00000 0.00000 0.00000
58 11D+2 0.00000 0.00000 -0.00218 0.00000 0.00000
59 11D-2 0.00000 0.00000 0.00000 0.00009 0.00000
56 57 58 59
56 11D+1 0.00005
57 11D-1 0.00000 0.00037
58 11D+2 0.00000 0.00000 0.00253
59 11D-2 0.00000 0.00000 0.00000 0.00009
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99906 0.99953 0.99953 0.00000
2 2S 0.85906 0.42953 0.42953 0.00000
3 3S 0.96660 0.48330 0.48330 0.00000
4 4S 0.09707 0.04854 0.04854 0.00000
5 5PX 0.90914 0.45457 0.45457 0.00000
6 5PY 0.64727 0.32364 0.32364 0.00000
7 5PZ 1.16684 0.58342 0.58342 0.00000
8 6PX 0.48038 0.24019 0.24019 0.00000
9 6PY 0.59977 0.29988 0.29988 0.00000
10 6PZ 0.75514 0.37757 0.37757 0.00000
11 7PX 0.02384 0.01192 0.01192 0.00000
12 7PY 0.02034 0.01017 0.01017 0.00000
13 7PZ 0.02994 0.01497 0.01497 0.00000
14 8D 0 0.00230 0.00115 0.00115 0.00000
15 8D+1 0.00068 0.00034 0.00034 0.00000
16 8D-1 0.00114 0.00057 0.00057 0.00000
17 8D+2 0.00818 0.00409 0.00409 0.00000
18 8D-2 0.00166 0.00083 0.00083 0.00000
19 9D 0 0.00363 0.00182 0.00182 0.00000
20 9D+1 0.00136 0.00068 0.00068 0.00000
21 9D-1 0.00839 0.00419 0.00419 0.00000
22 9D+2 0.01027 0.00513 0.00513 0.00000
23 9D-2 0.00888 0.00444 0.00444 0.00000
24 2 H 1S 0.70288 0.35144 0.35144 0.00000
25 2S -0.01055 -0.00527 -0.00527 0.00000
26 3S 0.00095 0.00047 0.00047 0.00000
27 4PX 0.04876 0.02438 0.02438 0.00000
28 4PY 0.00845 0.00422 0.00422 0.00000
29 4PZ 0.01746 0.00873 0.00873 0.00000
30 5PX 0.00444 0.00222 0.00222 0.00000
31 5PY 0.00078 0.00039 0.00039 0.00000
32 5PZ 0.00936 0.00468 0.00468 0.00000
33 3 Cl 1S 2.00011 1.00005 1.00005 0.00000
34 2S 2.00705 1.00352 1.00352 0.00000
35 3S 0.98112 0.49056 0.49056 0.00000
36 4S 0.90686 0.45343 0.45343 0.00000
37 5S -0.00318 -0.00159 -0.00159 0.00000
38 6PX 2.00052 1.00026 1.00026 0.00000
39 6PY 1.99883 0.99942 0.99942 0.00000
40 6PZ 2.00052 1.00026 1.00026 0.00000
41 7PX 1.16730 0.58365 0.58365 0.00000
42 7PY 0.57963 0.28981 0.28981 0.00000
43 7PZ 1.17488 0.58744 0.58744 0.00000
44 8PX 0.80209 0.40104 0.40104 0.00000
45 8PY 0.13337 0.06669 0.06669 0.00000
46 8PZ 0.79229 0.39614 0.39614 0.00000
47 9PX 0.02554 0.01277 0.01277 0.00000
48 9PY -0.01269 -0.00635 -0.00635 0.00000
49 9PZ 0.02702 0.01351 0.01351 0.00000
50 10D 0 0.00838 0.00419 0.00419 0.00000
51 10D+1 0.00001 0.00001 0.00001 0.00000
52 10D-1 0.01194 0.00597 0.00597 0.00000
53 10D+2 0.02479 0.01239 0.01239 0.00000
54 10D-2 0.00778 0.00389 0.00389 0.00000
55 11D 0 -0.00530 -0.00265 -0.00265 0.00000
56 11D+1 0.00006 0.00003 0.00003 0.00000
57 11D-1 0.00300 0.00150 0.00150 0.00000
58 11D+2 -0.01831 -0.00915 -0.00915 0.00000
59 11D-2 0.00294 0.00147 0.00147 0.00000
Condensed to atoms (all electrons):
1 2 3
1 O 8.323673 0.349137 -0.071881
2 H 0.349137 0.470754 -0.037344
3 Cl -0.071881 -0.037344 16.725750
Atomic-Atomic Spin Densities.
1 2 3
1 O 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 Cl 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.600929 0.000000
2 H 0.217454 0.000000
3 Cl 0.383475 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O -0.383475 0.000000
3 Cl 0.383475 0.000000
Electronic spatial extent (au): <R**2>= 105.6856
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.6193 Y= 0.2868 Z= 0.0000 Tot= 1.6445
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -17.0357 YY= -16.7321 ZZ= -19.4096
XY= -2.6821 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6901 YY= 0.9937 ZZ= -1.6838
XY= -2.6821 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -2.3538 YYY= 1.4083 ZZZ= 0.0000 XYY= -3.6047
XXY= 3.8580 XXZ= 0.0000 XZZ= -0.1906 YZZ= 0.9075
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -19.2435 YYYY= -79.9135 ZZZZ= -19.9828 XXXY= -0.9335
XXXZ= 0.0000 YYYX= -3.7486 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -15.7057 XXZZ= -6.8570 YYZZ= -19.5198
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4701
N-N= 5.073237965498D+01 E-N=-1.374483250983D+03 KE= 5.347118242164D+02
Symmetry A' KE= 4.839921781633D+02
Symmetry A" KE= 5.071964605303D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.893020 137.135162
2 O -20.657476 29.204721
3 O -10.613725 21.784722
4 O -8.081822 20.620325
5 O -8.077124 20.656824
6 O -8.076884 20.657165
7 O -1.414026 2.676168
8 O -1.065689 3.110486
9 O -0.721156 2.045146
10 O -0.611821 2.177963
11 O -0.601899 2.337660
12 O -0.471363 2.424875
13 O -0.447257 2.524695
14 V 0.033116 0.266776
15 V 0.065877 1.018785
16 V 0.134426 0.264902
17 V 0.138110 0.267465
18 V 0.165152 1.383479
19 V 0.188715 0.357265
20 V 0.203426 0.738355
21 V 0.220231 0.576325
22 V 0.228954 0.378385
23 V 0.294186 0.570950
24 V 0.366799 0.531353
25 V 0.390208 0.639494
26 V 0.408932 0.669446
27 V 0.508545 0.866174
28 V 0.511876 0.782312
29 V 0.533733 0.985553
30 V 0.595438 1.052818
31 V 0.632676 1.433686
32 V 0.677052 1.894118
33 V 0.861476 1.849889
34 V 0.893925 3.321454
35 V 0.957770 2.982804
36 V 0.978457 2.342688
37 V 1.099642 1.389268
38 V 1.130640 2.448385
39 V 1.135874 1.604539
40 V 1.159582 1.530996
41 V 1.290324 2.973465
42 V 1.366150 2.707912
43 V 1.390863 2.529489
44 V 1.399426 2.555350
45 V 1.405826 3.100872
46 V 1.485910 2.834166
47 V 1.518281 3.318996
48 V 1.534073 2.888853
49 V 1.659510 3.559528
50 V 2.038887 2.422687
51 V 2.177209 2.916651
52 V 2.405600 4.593408
53 V 2.660425 4.977662
54 V 2.825625 4.313074
55 V 3.627004 4.891756
56 V 3.638239 4.924031
57 V 3.656117 4.934297
58 V 3.700975 5.040672
59 V 4.133766 5.693422
Total kinetic energy from orbitals= 5.347118242164D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 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
3 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
3 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 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 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 Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 4.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1H1O1\LOOS\04-Apr-2
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.9680
4646\Cl,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A
'\HF=-534.8865977\MP2=-535.2441463\MP3=-535.2577338\PUHF=-534.8865977\
PMP2-0=-535.2441463\MP4SDQ=-535.2626393\CCSD=-535.2619847\CCSD(T)=-535
.2736408\RMSD=2.856e-09\PG=CS [SG(Cl1H1O1)]\\@
Everywhere is walking distance if you have the time.
-- Steven Wright
Job cpu time: 0 days 0 hours 26 minutes 58.4 seconds.
File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:07:57 2019.
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