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srDFT_G2/Ref/Molecules/g09/VDZ/C2H6.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=C2H6.inp
Output=C2H6.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39805.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39806.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:43:04 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 AA
H 1 AH 2 HAA
H 1 AH 2 HAA 3 120. 0
H 1 AH 2 HAA 3 -120. 0
H 2 AH 1 HAA 3 180. 0
H 2 AH 1 HAA 6 120. 0
H 2 AH 1 HAA 6 -120. 0
Variables:
AA 1.53004
AH 1.09485
HAA 111.37414
NAtoms= 8 NQM= 8 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 4 5 6 7 8
IAtWgt= 12 12 1 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.530036
3 1 0 1.019544 0.000000 -0.399024
4 1 0 -0.509772 -0.882951 -0.399024
5 1 0 -0.509772 0.882951 -0.399024
6 1 0 -1.019544 0.000000 1.929061
7 1 0 0.509772 -0.882951 1.929061
8 1 0 0.509772 0.882951 1.929061
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.530036 0.000000
3 H 1.094847 2.181913 0.000000
4 H 1.094847 2.181913 1.765902 0.000000
5 H 1.094847 2.181913 1.765902 1.765902 0.000000
6 H 2.181913 1.094847 3.094812 2.541545 2.541545
7 H 2.181913 1.094847 2.541545 2.541545 3.094812
8 H 2.181913 1.094847 2.541545 3.094812 2.541545
6 7 8
6 H 0.000000
7 H 1.765902 0.000000
8 H 1.765902 1.765902 0.000000
Stoichiometry C2H6
Framework group D3D[C3(C.C),3SGD(H2)]
Deg. of freedom 3
Full point group D3D NOp 12
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.765018
2 6 0 0.000000 0.000000 -0.765018
3 1 0 0.000000 1.019544 1.164042
4 1 0 -0.882951 -0.509772 1.164042
5 1 0 0.882951 -0.509772 1.164042
6 1 0 0.000000 -1.019544 -1.164042
7 1 0 -0.882951 0.509772 -1.164042
8 1 0 0.882951 0.509772 -1.164042
---------------------------------------------------------------------
Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564
Leave Link 202 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 74 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.445674818533
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.445674818533
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.445674818533
0.5500000000D+00 0.1000000000D+01
Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.445674818533
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.445674818533
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.445674818533
0.1596000000D+00 0.1000000000D+01
Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.445674818533
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.445674818533
0.1517000000D+00 0.1000000000D+01
Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.445674818533
0.5500000000D+00 0.1000000000D+01
Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.926659236075 2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.926659236075 2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.926659236075 2.199721355249
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 16 S 3 bf 34 - 34 -1.668535842877 -0.963329618038 2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 17 S 1 bf 35 - 35 -1.668535842877 -0.963329618038 2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 18 P 1 bf 36 - 38 -1.668535842877 -0.963329618038 2.199721355249
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 19 S 3 bf 39 - 39 1.668535842877 -0.963329618038 2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 20 S 1 bf 40 - 40 1.668535842877 -0.963329618038 2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 21 P 1 bf 41 - 43 1.668535842877 -0.963329618038 2.199721355249
0.7270000000D+00 0.1000000000D+01
Atom H6 Shell 22 S 3 bf 44 - 44 0.000000000000 -1.926659236075 -2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 23 S 1 bf 45 - 45 0.000000000000 -1.926659236075 -2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 24 P 1 bf 46 - 48 0.000000000000 -1.926659236075 -2.199721355249
0.7270000000D+00 0.1000000000D+01
Atom H7 Shell 25 S 3 bf 49 - 49 -1.668535842877 0.963329618038 -2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H7 Shell 26 S 1 bf 50 - 50 -1.668535842877 0.963329618038 -2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H7 Shell 27 P 1 bf 51 - 53 -1.668535842877 0.963329618038 -2.199721355249
0.7270000000D+00 0.1000000000D+01
Atom H8 Shell 28 S 3 bf 54 - 54 1.668535842877 0.963329618038 -2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H8 Shell 29 S 1 bf 55 - 55 1.668535842877 0.963329618038 -2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H8 Shell 30 P 1 bf 56 - 58 1.668535842877 0.963329618038 -2.199721355249
0.7270000000D+00 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of AG symmetry.
There are 10 symmetry adapted cartesian basis functions of BG symmetry.
There are 10 symmetry adapted cartesian basis functions of AU symmetry.
There are 20 symmetry adapted cartesian basis functions of BU symmetry.
There are 19 symmetry adapted basis functions of AG symmetry.
There are 10 symmetry adapted basis functions of BG symmetry.
There are 10 symmetry adapted basis functions of AU symmetry.
There are 19 symmetry adapted basis functions of BU symmetry.
58 basis functions, 108 primitive gaussians, 60 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 42.1422241030 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= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 58 RedAO= T EigKep= 8.08D-03 NBF= 19 10 10 19
NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 10 19
Leave Link 302 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -79.4977204862926
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU)
(A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G)
(A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G)
(A1G) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (EG)
(EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G)
(EG) (EG) (EU) (EU)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2361534.
IVT= 30690 IEndB= 30690 NGot= 33554432 MDV= 32776247
LenX= 32776247 LenY= 32772206
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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -79.0594383820183
DIIS: error= 5.95D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -79.0594383820183 IErMin= 1 ErrMin= 5.95D-02
ErrMax= 5.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-01 BMatP= 1.73D-01
IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.604 Goal= None Shift= 0.000
GapD= 0.604 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.58D-03 MaxDP=1.18D-01 OVMax= 1.38D-01
Cycle 2 Pass 1 IDiag 1:
E= -79.2027749897053 Delta-E= -0.143336607687 Rises=F Damp=F
DIIS: error= 2.50D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -79.2027749897053 IErMin= 2 ErrMin= 2.50D-02
ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 1.73D-01
IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01
Coeff-Com: 0.276D+00 0.724D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.207D+00 0.793D+00
Gap= 0.678 Goal= None Shift= 0.000
RMSDP=2.47D-03 MaxDP=3.16D-02 DE=-1.43D-01 OVMax= 5.55D-02
Cycle 3 Pass 1 IDiag 1:
E= -79.2338917900349 Delta-E= -0.031116800330 Rises=F Damp=F
DIIS: error= 4.00D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -79.2338917900349 IErMin= 3 ErrMin= 4.00D-03
ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-04 BMatP= 3.18D-02
IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02
Coeff-Com: -0.309D-01 0.774D-01 0.954D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.297D-01 0.743D-01 0.955D+00
Gap= 0.670 Goal= None Shift= 0.000
RMSDP=4.08D-04 MaxDP=6.09D-03 DE=-3.11D-02 OVMax= 9.26D-03
Cycle 4 Pass 1 IDiag 1:
E= -79.2348805345772 Delta-E= -0.000988744542 Rises=F Damp=F
DIIS: error= 8.56D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -79.2348805345772 IErMin= 4 ErrMin= 8.56D-04
ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 8.29D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03
Coeff-Com: 0.101D-02-0.295D-01-0.156D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.999D-03-0.292D-01-0.154D+00 0.118D+01
Gap= 0.671 Goal= None Shift= 0.000
RMSDP=9.01D-05 MaxDP=8.62D-04 DE=-9.89D-04 OVMax= 2.50D-03
Cycle 5 Pass 1 IDiag 1:
E= -79.2349053489636 Delta-E= -0.000024814386 Rises=F Damp=F
DIIS: error= 1.12D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -79.2349053489636 IErMin= 5 ErrMin= 1.12D-04
ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 1.15D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
Coeff-Com: 0.111D-02-0.944D-03-0.240D-01-0.139D+00 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.111D-02-0.943D-03-0.240D-01-0.139D+00 0.116D+01
Gap= 0.671 Goal= None Shift= 0.000
RMSDP=2.49D-05 MaxDP=2.06D-04 DE=-2.48D-05 OVMax= 5.41D-04
Cycle 6 Pass 1 IDiag 1:
E= -79.2349063023713 Delta-E= -0.000000953408 Rises=F Damp=F
DIIS: error= 9.81D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -79.2349063023713 IErMin= 6 ErrMin= 9.81D-06
ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 3.75D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01
Coeff: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01
Gap= 0.671 Goal= None Shift= 0.000
RMSDP=2.88D-06 MaxDP=2.47D-05 DE=-9.53D-07 OVMax= 4.69D-05
Cycle 7 Pass 1 IDiag 1:
E= -79.2349063081709 Delta-E= -0.000000005800 Rises=F Damp=F
DIIS: error= 4.17D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -79.2349063081709 IErMin= 7 ErrMin= 4.17D-07
ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-12 BMatP= 2.59D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00
Coeff-Com: 0.123D+01
Coeff: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00
Coeff: 0.123D+01
Gap= 0.671 Goal= None Shift= 0.000
RMSDP=1.21D-07 MaxDP=1.09D-06 DE=-5.80D-09 OVMax= 1.37D-06
Cycle 8 Pass 1 IDiag 1:
E= -79.2349063081865 Delta-E= -0.000000000016 Rises=F Damp=F
DIIS: error= 4.37D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -79.2349063081865 IErMin= 8 ErrMin= 4.37D-08
ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-14 BMatP= 9.97D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01
Coeff-Com: -0.146D+00 0.113D+01
Coeff: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01
Coeff: -0.146D+00 0.113D+01
Gap= 0.671 Goal= None Shift= 0.000
RMSDP=6.73D-09 MaxDP=5.68D-08 DE=-1.57D-11 OVMax= 1.19D-07
SCF Done: E(ROHF) = -79.2349063082 A.U. after 8 cycles
NFock= 8 Conv=0.67D-08 -V/T= 2.0020
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.907514686800D+01 PE=-2.679078262290D+02 EE= 6.745554894983D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 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 1.11D-04
Largest core mixing into a valence orbital is 4.29D-05
Largest valence mixing into a core orbital is 1.11D-04
Largest core mixing into a valence orbital is 4.29D-05
Range of M.O.s used for correlation: 3 58
NBasis= 58 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 56 NOA= 7 NOB= 7 NVA= 49 NVB= 49
Singles contribution to E2= -0.1372746500D-14
Leave Link 801 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33306961
LASXX= 139337 LTotXX= 139337 LenRXX= 289241
LTotAB= 149904 MaxLAS= 290080 LenRXY= 0
NonZer= 428578 LenScr= 1179648 LnRSAI= 290080
LnScr1= 786432 LExtra= 0 Total= 2545401
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 33306961
LASXX= 139337 LTotXX= 139337 LenRXX= 254274
LTotAB= 114937 MaxLAS= 290080 LenRXY= 0
NonZer= 393611 LenScr= 1179648 LnRSAI= 290080
LnScr1= 786432 LExtra= 0 Total= 2510434
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1110870572D-01 E2= -0.3131176341D-01
alpha-beta T2 = 0.8054911804D-01 E2= -0.2397068559D+00
beta-beta T2 = 0.1110870572D-01 E2= -0.3131176341D-01
ANorm= 0.1050126911D+01
E2 = -0.3023303828D+00 EUMP2 = -0.79537236690942D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.79234906308D+02 E(PMP2)= -0.79537236691D+02
Leave Link 804 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 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=2290634.
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= 1711 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)= 0.37711845D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.9474455D-02 conv= 1.00D-05.
RLE energy= -0.2970456729
E3= -0.32333115D-01 EROMP3= -0.79569569806D+02
E4(SDQ)= -0.41717992D-02 ROMP4(SDQ)= -0.79573741605D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.29695165 E(Corr)= -79.531857961
NORM(A)= 0.10482896D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.3696056D-01 conv= 1.00D-05.
RLE energy= -0.3018655625
DE(Corr)= -0.32873768 E(CORR)= -79.563643984 Delta=-3.18D-02
NORM(A)= 0.10498342D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.8917143D-01 conv= 1.00D-05.
RLE energy= -0.3274565835
DE(Corr)= -0.32990906 E(CORR)= -79.564815373 Delta=-1.17D-03
NORM(A)= 0.10595971D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.3315922D-01 conv= 1.00D-05.
RLE energy= -0.3422235292
DE(Corr)= -0.33619823 E(CORR)= -79.571104537 Delta=-6.29D-03
NORM(A)= 0.10665472D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.9349645D-02 conv= 1.00D-05.
RLE energy= -0.3398119607
DE(Corr)= -0.34010081 E(CORR)= -79.575007116 Delta=-3.90D-03
NORM(A)= 0.10654270D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.2260900D-03 conv= 1.00D-05.
RLE energy= -0.3394107393
DE(Corr)= -0.33950677 E(CORR)= -79.574413076 Delta= 5.94D-04
NORM(A)= 0.10652403D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.2465652D-04 conv= 1.00D-05.
RLE energy= -0.3394109697
DE(Corr)= -0.33941023 E(CORR)= -79.574316538 Delta= 9.65D-05
NORM(A)= 0.10652404D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0304962D-04 conv= 1.00D-05.
RLE energy= -0.3394102555
DE(Corr)= -0.33941065 E(CORR)= -79.574316958 Delta=-4.21D-07
NORM(A)= 0.10652398D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.5030293D-05 conv= 1.00D-05.
RLE energy= -0.3394102067
DE(Corr)= -0.33941014 E(CORR)= -79.574316450 Delta= 5.08D-07
NORM(A)= 0.10652399D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.9783887D-06 conv= 1.00D-05.
RLE energy= -0.3394102219
DE(Corr)= -0.33941022 E(CORR)= -79.574316528 Delta=-7.79D-08
NORM(A)= 0.10652399D+01
CI/CC converged in 10 iterations to DelEn=-7.79D-08 Conv= 1.00D-07 ErrA1= 6.98D-06 Conv= 1.00D-05
Largest amplitude= 3.47D-02
Time for triples= 74.26 seconds.
T4(CCSD)= -0.84724202D-02
T5(CCSD)= 0.16166190D-03
CCSD(T)= -0.79582627286D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 79.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU)
(A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G)
(A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G)
(A1G) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (EG)
(EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G)
(EG) (EG) (EU) (EU)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353
Alpha occ. eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445
Alpha virt. eigenvalues -- 0.18638 0.23499 0.25487 0.25487 0.28563
Alpha virt. eigenvalues -- 0.28563 0.39750 0.59042 0.59042 0.60921
Alpha virt. eigenvalues -- 0.69175 0.69175 0.84375 0.89122 0.89122
Alpha virt. eigenvalues -- 0.89354 0.89354 0.91505 0.95425 1.12633
Alpha virt. eigenvalues -- 1.12633 1.22668 1.46087 1.46087 1.55993
Alpha virt. eigenvalues -- 1.69229 1.70095 1.87517 1.88064 1.88064
Alpha virt. eigenvalues -- 1.92849 1.92849 1.94961 1.94961 1.95865
Alpha virt. eigenvalues -- 2.08421 2.08421 2.32536 2.33069 2.44495
Alpha virt. eigenvalues -- 2.44495 2.54487 2.54487 2.75140 2.76486
Alpha virt. eigenvalues -- 2.87770 2.87770 2.94188 2.94188
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O
Eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353
1 1 C 1S 0.70517 0.70527 -0.14122 -0.12092 0.00000
2 2S 0.01313 0.01322 0.27564 0.24782 0.00000
3 3S -0.00515 -0.00822 0.18018 0.14653 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.30146
6 4PZ 0.00008 0.00020 -0.06848 0.12146 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.13510
9 5PZ -0.00023 0.00132 -0.02614 0.05746 0.00000
10 6D 0 -0.00031 0.00002 0.01599 -0.01450 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00222
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01275
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.70517 -0.70527 -0.14122 0.12092 0.00000
16 2S 0.01313 -0.01322 0.27564 -0.24782 0.00000
17 3S -0.00515 0.00822 0.18018 -0.14653 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.30146
20 4PZ -0.00008 0.00020 0.06848 0.12146 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.13510
23 5PZ 0.00023 0.00132 0.02614 0.05746 0.00000
24 6D 0 -0.00031 -0.00002 0.01599 0.01450 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00222
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.01275
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00004 0.00016 0.11653 0.16091 0.24015
30 2S 0.00096 0.00078 0.01153 0.02879 0.08137
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00029 0.00031 -0.01597 -0.01871 -0.01391
33 3PZ 0.00005 0.00011 -0.00669 -0.00488 -0.00797
34 4 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007
35 2S 0.00096 0.00078 0.01153 0.02879 -0.04069
36 3PX -0.00025 -0.00027 0.01383 0.01621 -0.00983
37 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313
38 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399
39 5 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007
40 2S 0.00096 0.00078 0.01153 0.02879 -0.04069
41 3PX 0.00025 0.00027 -0.01383 -0.01621 0.00983
42 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313
43 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399
44 6 H 1S -0.00004 -0.00016 0.11653 -0.16091 -0.24015
45 2S 0.00096 -0.00078 0.01153 -0.02879 -0.08137
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY -0.00029 0.00031 0.01597 -0.01871 -0.01391
48 3PZ -0.00005 0.00011 0.00669 -0.00488 -0.00797
49 7 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007
50 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069
51 3PX -0.00025 0.00027 0.01383 -0.01621 0.00983
52 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313
53 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399
54 8 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007
55 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069
56 3PX 0.00025 -0.00027 -0.01383 0.01621 -0.00983
57 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313
58 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399
6 7 8 9 10
(EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V
Eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445 0.18638
1 1 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009
2 2S 0.00000 -0.04157 0.00000 0.00000 0.04255
3 3S 0.00000 -0.05345 0.00000 0.00000 1.49467
4 4PX 0.30146 0.00000 0.00000 0.29918 0.00000
5 4PY 0.00000 0.00000 0.29918 0.00000 0.00000
6 4PZ 0.00000 0.40323 0.00000 0.00000 0.10392
7 5PX 0.13510 0.00000 0.00000 0.14570 0.00000
8 5PY 0.00000 0.00000 0.14570 0.00000 0.00000
9 5PZ 0.00000 0.19208 0.00000 0.00000 0.41330
10 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262
11 6D+1 -0.00222 0.00000 0.00000 0.02672 0.00000
12 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.01906 0.00000 0.00000
14 6D-2 -0.01275 0.00000 0.00000 -0.01906 0.00000
15 2 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009
16 2S 0.00000 -0.04157 0.00000 0.00000 0.04255
17 3S 0.00000 -0.05345 0.00000 0.00000 1.49467
18 4PX 0.30146 0.00000 0.00000 -0.29918 0.00000
19 4PY 0.00000 0.00000 -0.29918 0.00000 0.00000
20 4PZ 0.00000 -0.40323 0.00000 0.00000 -0.10392
21 5PX 0.13510 0.00000 0.00000 -0.14570 0.00000
22 5PY 0.00000 0.00000 -0.14570 0.00000 0.00000
23 5PZ 0.00000 -0.19208 0.00000 0.00000 -0.41330
24 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262
25 6D+1 0.00222 0.00000 0.00000 0.02672 0.00000
26 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000
27 6D+2 0.00000 0.00000 -0.01906 0.00000 0.00000
28 6D-2 0.01275 0.00000 0.00000 -0.01906 0.00000
29 3 H 1S 0.00000 0.11222 0.28214 0.00000 -0.00648
30 2S 0.00000 0.05457 0.14693 0.00000 -0.67799
31 3PX 0.00880 0.00000 0.00000 0.00983 0.00000
32 3PY 0.00000 -0.00997 -0.01154 0.00000 0.00914
33 3PZ 0.00000 0.00671 -0.00986 0.00000 0.00455
34 4 H 1S -0.20797 0.11222 -0.14107 -0.24434 -0.00648
35 2S -0.07047 0.05457 -0.07346 -0.12724 -0.67799
36 3PX -0.00823 0.00863 -0.00925 -0.00619 -0.00792
37 3PY -0.00983 0.00498 0.00449 -0.00925 -0.00457
38 3PZ 0.00690 0.00671 0.00493 0.00854 0.00455
39 5 H 1S 0.20797 0.11222 -0.14107 0.24434 -0.00648
40 2S 0.07047 0.05457 -0.07346 0.12724 -0.67799
41 3PX -0.00823 -0.00863 0.00925 -0.00619 0.00792
42 3PY 0.00983 0.00498 0.00449 0.00925 -0.00457
43 3PZ -0.00690 0.00671 0.00493 -0.00854 0.00455
44 6 H 1S 0.00000 0.11222 0.28214 0.00000 -0.00648
45 2S 0.00000 0.05457 0.14693 0.00000 -0.67799
46 3PX 0.00880 0.00000 0.00000 -0.00983 0.00000
47 3PY 0.00000 0.00997 0.01154 0.00000 -0.00914
48 3PZ 0.00000 -0.00671 0.00986 0.00000 -0.00455
49 7 H 1S -0.20797 0.11222 -0.14107 0.24434 -0.00648
50 2S -0.07047 0.05457 -0.07346 0.12724 -0.67799
51 3PX -0.00823 0.00863 -0.00925 0.00619 -0.00792
52 3PY 0.00983 -0.00498 -0.00449 -0.00925 0.00457
53 3PZ -0.00690 -0.00671 -0.00493 0.00854 -0.00455
54 8 H 1S 0.20797 0.11222 -0.14107 -0.24434 -0.00648
55 2S 0.07047 0.05457 -0.07346 -0.12724 -0.67799
56 3PX -0.00823 -0.00863 0.00925 0.00619 0.00792
57 3PY -0.00983 -0.00498 -0.00449 0.00925 0.00457
58 3PZ 0.00690 -0.00671 -0.00493 -0.00854 -0.00455
11 12 13 14 15
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
Eigenvalues -- 0.23499 0.25487 0.25487 0.28563 0.28563
1 1 C 1S -0.09802 0.00000 0.00000 0.00000 0.00000
2 2S 0.05219 0.00000 0.00000 0.00000 0.00000
3 3S 1.91630 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.22169 0.00000 0.00000 0.19926
5 4PY 0.00000 0.00000 -0.22169 -0.19926 0.00000
6 4PZ 0.03238 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.84189 0.00000 0.00000 1.29321
8 5PY 0.00000 0.00000 -0.84189 -1.29321 0.00000
9 5PZ 0.04339 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.01035 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00194 0.00000 0.00000 0.01807
12 6D-1 0.00000 0.00000 -0.00194 -0.01807 0.00000
13 6D+2 0.00000 0.00000 0.01666 0.01033 0.00000
14 6D-2 0.00000 -0.01666 0.00000 0.00000 -0.01033
15 2 C 1S 0.09802 0.00000 0.00000 0.00000 0.00000
16 2S -0.05219 0.00000 0.00000 0.00000 0.00000
17 3S -1.91630 0.00000 0.00000 0.00000 0.00000
18 4PX 0.00000 0.22169 0.00000 0.00000 -0.19926
19 4PY 0.00000 0.00000 -0.22169 0.19926 0.00000
20 4PZ 0.03238 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.84189 0.00000 0.00000 -1.29321
22 5PY 0.00000 0.00000 -0.84189 1.29321 0.00000
23 5PZ 0.04339 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.01035 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 -0.00194 0.00000 0.00000 0.01807
26 6D-1 0.00000 0.00000 0.00194 -0.01807 0.00000
27 6D+2 0.00000 0.00000 -0.01666 0.01033 0.00000
28 6D-2 0.00000 0.01666 0.00000 0.00000 -0.01033
29 3 H 1S -0.00339 0.00000 0.03024 0.03414 0.00000
30 2S -0.79539 0.00000 1.44606 1.59870 0.00000
31 3PX 0.00000 -0.00400 0.00000 0.00000 0.00017
32 3PY 0.01334 0.00000 -0.02074 -0.01728 0.00000
33 3PZ 0.00070 0.00000 -0.00628 -0.01669 0.00000
34 4 H 1S -0.00339 0.02619 -0.01512 -0.01707 0.02957
35 2S -0.79539 1.25233 -0.72303 -0.79935 1.38452
36 3PX -0.01155 0.01456 -0.01071 -0.00741 0.01300
37 3PY -0.00667 0.01071 -0.00218 -0.00445 0.00741
38 3PZ 0.00070 -0.00544 0.00314 0.00834 -0.01445
39 5 H 1S -0.00339 -0.02619 -0.01512 -0.01707 -0.02957
40 2S -0.79539 -1.25233 -0.72303 -0.79935 -1.38452
41 3PX 0.01155 0.01456 0.01071 0.00741 0.01300
42 3PY -0.00667 -0.01071 -0.00218 -0.00445 -0.00741
43 3PZ 0.00070 0.00544 0.00314 0.00834 0.01445
44 6 H 1S 0.00339 0.00000 -0.03024 0.03414 0.00000
45 2S 0.79539 0.00000 -1.44606 1.59870 0.00000
46 3PX 0.00000 -0.00400 0.00000 0.00000 -0.00017
47 3PY 0.01334 0.00000 -0.02074 0.01728 0.00000
48 3PZ 0.00070 0.00000 -0.00628 0.01669 0.00000
49 7 H 1S 0.00339 0.02619 0.01512 -0.01707 -0.02957
50 2S 0.79539 1.25233 0.72303 -0.79935 -1.38452
51 3PX 0.01155 0.01456 0.01071 -0.00741 -0.01300
52 3PY -0.00667 -0.01071 -0.00218 0.00445 0.00741
53 3PZ 0.00070 0.00544 0.00314 -0.00834 -0.01445
54 8 H 1S 0.00339 -0.02619 0.01512 -0.01707 0.02957
55 2S 0.79539 -1.25233 0.72303 -0.79935 1.38452
56 3PX -0.01155 0.01456 -0.01071 0.00741 -0.01300
57 3PY -0.00667 0.01071 -0.00218 0.00445 -0.00741
58 3PZ 0.00070 -0.00544 0.00314 -0.00834 0.01445
16 17 18 19 20
(A2U)--V (EU)--V (EU)--V (A1G)--V (EG)--V
Eigenvalues -- 0.39750 0.59042 0.59042 0.60921 0.69175
1 1 C 1S 0.05110 0.00000 0.00000 -0.00537 0.00000
2 2S -0.00450 0.00000 0.00000 0.13793 0.00000
3 3S -1.47587 0.00000 0.00000 0.38920 0.00000
4 4PX 0.00000 -0.10492 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.10492 0.00000 -0.31204
6 4PZ 0.26017 0.00000 0.00000 -0.46661 0.00000
7 5PX 0.00000 0.47907 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.47907 0.00000 1.47189
9 5PZ 2.23532 0.00000 0.00000 0.88966 0.00000
10 6D 0 -0.00480 0.00000 0.00000 0.10329 0.00000
11 6D+1 0.00000 -0.09374 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.09374 0.00000 -0.01480
13 6D+2 0.00000 0.00000 -0.09571 0.00000 0.11193
14 6D-2 0.00000 0.09571 0.00000 0.00000 0.00000
15 2 C 1S -0.05110 0.00000 0.00000 -0.00537 0.00000
16 2S 0.00450 0.00000 0.00000 0.13793 0.00000
17 3S 1.47587 0.00000 0.00000 0.38920 0.00000
18 4PX 0.00000 -0.10492 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10492 0.00000 0.31204
20 4PZ 0.26017 0.00000 0.00000 0.46661 0.00000
21 5PX 0.00000 0.47907 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.47907 0.00000 -1.47189
23 5PZ 2.23532 0.00000 0.00000 -0.88966 0.00000
24 6D 0 0.00480 0.00000 0.00000 0.10329 0.00000
25 6D+1 0.00000 0.09374 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.09374 0.00000 -0.01480
27 6D+2 0.00000 0.00000 0.09571 0.00000 0.11193
28 6D-2 0.00000 -0.09571 0.00000 0.00000 0.00000
29 3 H 1S -0.06928 0.00000 0.58353 -0.21206 -0.50986
30 2S -0.47430 0.00000 -0.20611 0.00936 -0.11111
31 3PX 0.00000 0.03175 0.00000 0.00000 0.00000
32 3PY -0.00071 0.00000 0.03238 -0.00045 -0.00712
33 3PZ 0.00346 0.00000 0.05379 0.00775 0.06710
34 4 H 1S -0.06928 0.50536 -0.29177 -0.21206 0.25493
35 2S -0.47430 -0.17850 0.10306 0.00936 0.05556
36 3PX 0.00062 -0.01635 0.02777 0.00039 -0.02371
37 3PY 0.00036 -0.02777 -0.01572 0.00022 0.03394
38 3PZ 0.00346 0.04658 -0.02689 0.00775 -0.03355
39 5 H 1S -0.06928 -0.50536 -0.29177 -0.21206 0.25493
40 2S -0.47430 0.17850 0.10306 0.00936 0.05556
41 3PX -0.00062 -0.01635 -0.02777 -0.00039 0.02371
42 3PY 0.00036 0.02777 -0.01572 0.00022 0.03394
43 3PZ 0.00346 -0.04658 -0.02689 0.00775 -0.03355
44 6 H 1S 0.06928 0.00000 -0.58353 -0.21206 -0.50986
45 2S 0.47430 0.00000 0.20611 0.00936 -0.11111
46 3PX 0.00000 0.03175 0.00000 0.00000 0.00000
47 3PY -0.00071 0.00000 0.03238 0.00045 0.00712
48 3PZ 0.00346 0.00000 0.05379 -0.00775 -0.06710
49 7 H 1S 0.06928 0.50536 0.29177 -0.21206 0.25493
50 2S 0.47430 -0.17850 -0.10306 0.00936 0.05556
51 3PX -0.00062 -0.01635 -0.02777 0.00039 -0.02371
52 3PY 0.00036 0.02777 -0.01572 -0.00022 -0.03394
53 3PZ 0.00346 -0.04658 -0.02689 -0.00775 0.03355
54 8 H 1S 0.06928 -0.50536 0.29177 -0.21206 0.25493
55 2S 0.47430 0.17850 -0.10306 0.00936 0.05556
56 3PX 0.00062 -0.01635 0.02777 -0.00039 0.02371
57 3PY 0.00036 -0.02777 -0.01572 -0.00022 -0.03394
58 3PZ 0.00346 0.04658 -0.02689 -0.00775 0.03355
21 22 23 24 25
(EG)--V (A2U)--V (EU)--V (EU)--V (EG)--V
Eigenvalues -- 0.69175 0.84375 0.89122 0.89122 0.89354
1 1 C 1S 0.00000 -0.03979 0.00000 0.00000 0.00000
2 2S 0.00000 0.41426 0.00000 0.00000 0.00000
3 3S 0.00000 -1.44795 0.00000 0.00000 0.00000
4 4PX -0.31204 0.00000 -0.62651 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.62651 -0.57203
6 4PZ 0.00000 -0.66691 0.00000 0.00000 0.00000
7 5PX 1.47189 0.00000 1.33066 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 1.33066 1.17787
9 5PZ 0.00000 2.02440 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.23092 0.00000 0.00000 0.00000
11 6D+1 -0.01480 0.00000 0.20914 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.20914 0.08384
13 6D+2 0.00000 0.00000 0.00000 -0.15016 -0.22381
14 6D-2 0.11193 0.00000 -0.15016 0.00000 0.00000
15 2 C 1S 0.00000 0.03979 0.00000 0.00000 0.00000
16 2S 0.00000 -0.41426 0.00000 0.00000 0.00000
17 3S 0.00000 1.44795 0.00000 0.00000 0.00000
18 4PX 0.31204 0.00000 -0.62651 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 -0.62651 0.57203
20 4PZ 0.00000 -0.66691 0.00000 0.00000 0.00000
21 5PX -1.47189 0.00000 1.33066 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 1.33066 -1.17787
23 5PZ 0.00000 2.02440 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.23092 0.00000 0.00000 0.00000
25 6D+1 -0.01480 0.00000 -0.20914 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.20914 0.08384
27 6D+2 0.00000 0.00000 0.00000 0.15016 -0.22381
28 6D-2 0.11193 0.00000 0.15016 0.00000 0.00000
29 3 H 1S 0.00000 -0.16891 0.00000 0.08237 0.31893
30 2S 0.00000 -0.27394 0.00000 -1.28129 -1.14454
31 3PX 0.04763 0.00000 -0.02705 0.00000 0.00000
32 3PY 0.00000 0.01057 0.00000 0.19052 0.16647
33 3PZ 0.00000 -0.05739 0.00000 0.06089 0.10404
34 4 H 1S 0.44155 -0.16891 -0.07134 -0.04119 -0.15946
35 2S 0.09623 -0.27394 1.10963 0.64065 0.57227
36 3PX 0.00657 -0.00916 0.13613 0.09421 0.10427
37 3PY -0.02371 -0.00529 0.09421 0.02734 -0.01414
38 3PZ -0.05811 -0.05739 -0.05273 -0.03044 -0.05202
39 5 H 1S -0.44155 -0.16891 0.07134 -0.04119 -0.15946
40 2S -0.09623 -0.27394 -1.10963 0.64065 0.57227
41 3PX 0.00657 0.00916 0.13613 -0.09421 -0.10427
42 3PY 0.02371 -0.00529 -0.09421 0.02734 -0.01414
43 3PZ 0.05811 -0.05739 0.05273 -0.03044 -0.05202
44 6 H 1S 0.00000 0.16891 0.00000 -0.08237 0.31893
45 2S 0.00000 0.27394 0.00000 1.28129 -1.14454
46 3PX -0.04763 0.00000 -0.02705 0.00000 0.00000
47 3PY 0.00000 0.01057 0.00000 0.19052 -0.16647
48 3PZ 0.00000 -0.05739 0.00000 0.06089 -0.10404
49 7 H 1S -0.44155 0.16891 -0.07134 0.04119 -0.15946
50 2S -0.09623 0.27394 1.10963 -0.64065 0.57227
51 3PX -0.00657 0.00916 0.13613 -0.09421 0.10427
52 3PY -0.02371 -0.00529 -0.09421 0.02734 0.01414
53 3PZ -0.05811 -0.05739 0.05273 -0.03044 0.05202
54 8 H 1S 0.44155 0.16891 0.07134 0.04119 -0.15946
55 2S 0.09623 0.27394 -1.10963 -0.64065 0.57227
56 3PX -0.00657 -0.00916 0.13613 0.09421 -0.10427
57 3PY 0.02371 -0.00529 0.09421 0.02734 0.01414
58 3PZ 0.05811 -0.05739 -0.05273 -0.03044 0.05202
26 27 28 29 30
(EG)--V (A1G)--V (A2U)--V (EU)--V (EU)--V
Eigenvalues -- 0.89354 0.91505 0.95425 1.12633 1.12633
1 1 C 1S 0.00000 0.04542 0.05657 0.00000 0.00000
2 2S 0.00000 -0.48394 -0.64182 0.00000 0.00000
3 3S 0.00000 1.01699 0.72587 0.00000 0.00000
4 4PX -0.57203 0.00000 0.00000 0.05949 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.05949
6 4PZ 0.00000 -0.37086 -0.25081 0.00000 0.00000
7 5PX 1.17787 0.00000 0.00000 0.04183 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.04183
9 5PZ 0.00000 0.39794 1.09384 0.00000 0.00000
10 6D 0 0.00000 -0.11013 -0.13125 0.00000 0.00000
11 6D+1 0.08384 0.00000 0.00000 0.34366 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.34366
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.19606
14 6D-2 -0.22381 0.00000 0.00000 0.19606 0.00000
15 2 C 1S 0.00000 0.04542 -0.05657 0.00000 0.00000
16 2S 0.00000 -0.48394 0.64182 0.00000 0.00000
17 3S 0.00000 1.01699 -0.72587 0.00000 0.00000
18 4PX 0.57203 0.00000 0.00000 0.05949 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.05949
20 4PZ 0.00000 0.37086 -0.25081 0.00000 0.00000
21 5PX -1.17787 0.00000 0.00000 0.04183 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.04183
23 5PZ 0.00000 -0.39794 1.09384 0.00000 0.00000
24 6D 0 0.00000 -0.11013 0.13125 0.00000 0.00000
25 6D+1 0.08384 0.00000 0.00000 -0.34366 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.34366
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.19606
28 6D-2 -0.22381 0.00000 0.00000 -0.19606 0.00000
29 3 H 1S 0.00000 0.36035 0.35041 0.00000 -0.09062
30 2S 0.00000 -0.43237 -0.73078 0.00000 -0.01291
31 3PX -0.07434 0.00000 0.00000 0.22380 0.00000
32 3PY 0.00000 0.14934 0.15709 0.00000 -0.07896
33 3PZ 0.00000 0.02292 0.02403 0.00000 0.16490
34 4 H 1S -0.27620 0.36035 0.35041 0.07848 0.04531
35 2S 0.99120 -0.43237 -0.73078 0.01118 0.00646
36 3PX 0.10627 -0.12933 -0.13605 -0.00327 -0.13110
37 3PY 0.10427 -0.07467 -0.07855 -0.13110 0.14811
38 3PZ -0.09011 0.02292 0.02403 -0.14281 -0.08245
39 5 H 1S 0.27620 0.36035 0.35041 -0.07848 0.04531
40 2S -0.99120 -0.43237 -0.73078 -0.01118 0.00646
41 3PX 0.10627 0.12933 0.13605 -0.00327 0.13110
42 3PY -0.10427 -0.07467 -0.07855 0.13110 0.14811
43 3PZ 0.09011 0.02292 0.02403 0.14281 -0.08245
44 6 H 1S 0.00000 0.36035 -0.35041 0.00000 0.09062
45 2S 0.00000 -0.43237 0.73078 0.00000 0.01291
46 3PX 0.07434 0.00000 0.00000 0.22380 0.00000
47 3PY 0.00000 -0.14934 0.15709 0.00000 -0.07896
48 3PZ 0.00000 -0.02292 0.02403 0.00000 0.16490
49 7 H 1S 0.27620 0.36035 -0.35041 0.07848 -0.04531
50 2S -0.99120 -0.43237 0.73078 0.01118 -0.00646
51 3PX -0.10627 -0.12933 0.13605 -0.00327 0.13110
52 3PY 0.10427 0.07467 -0.07855 0.13110 0.14811
53 3PZ -0.09011 -0.02292 0.02403 0.14281 -0.08245
54 8 H 1S -0.27620 0.36035 -0.35041 -0.07848 -0.04531
55 2S 0.99120 -0.43237 0.73078 -0.01118 -0.00646
56 3PX -0.10627 0.12933 -0.13605 -0.00327 -0.13110
57 3PY -0.10427 0.07467 -0.07855 -0.13110 0.14811
58 3PZ 0.09011 -0.02292 0.02403 -0.14281 -0.08245
31 32 33 34 35
(A1G)--V (EG)--V (EG)--V (A2U)--V (A1U)--V
Eigenvalues -- 1.22668 1.46087 1.46087 1.55993 1.69229
1 1 C 1S -0.06450 0.00000 0.00000 -0.14167 0.00000
2 2S -1.29987 0.00000 0.00000 -1.49616 0.00000
3 3S 2.85061 0.00000 0.00000 6.23511 0.00000
4 4PX 0.00000 0.00000 -0.07316 0.00000 0.00000
5 4PY 0.00000 -0.07316 0.00000 0.00000 0.00000
6 4PZ 0.12355 0.00000 0.00000 -0.09835 0.00000
7 5PX 0.00000 0.00000 0.87811 0.00000 0.00000
8 5PY 0.00000 0.87811 0.00000 0.00000 0.00000
9 5PZ 0.48471 0.00000 0.00000 -1.75987 0.00000
10 6D 0 -0.11334 0.00000 0.00000 0.13056 0.00000
11 6D+1 0.00000 0.00000 -0.27337 0.00000 0.00000
12 6D-1 0.00000 -0.27337 0.00000 0.00000 0.00000
13 6D+2 0.00000 -0.24255 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 -0.24255 0.00000 0.00000
15 2 C 1S -0.06450 0.00000 0.00000 0.14167 0.00000
16 2S -1.29987 0.00000 0.00000 1.49616 0.00000
17 3S 2.85061 0.00000 0.00000 -6.23511 0.00000
18 4PX 0.00000 0.00000 0.07316 0.00000 0.00000
19 4PY 0.00000 0.07316 0.00000 0.00000 0.00000
20 4PZ -0.12355 0.00000 0.00000 -0.09835 0.00000
21 5PX 0.00000 0.00000 -0.87811 0.00000 0.00000
22 5PY 0.00000 -0.87811 0.00000 0.00000 0.00000
23 5PZ -0.48471 0.00000 0.00000 -1.75987 0.00000
24 6D 0 -0.11334 0.00000 0.00000 -0.13056 0.00000
25 6D+1 0.00000 0.00000 -0.27337 0.00000 0.00000
26 6D-1 0.00000 -0.27337 0.00000 0.00000 0.00000
27 6D+2 0.00000 -0.24255 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 -0.24255 0.00000 0.00000
29 3 H 1S -0.43692 -0.26373 0.00000 -0.62533 0.00000
30 2S -0.51452 -0.28435 0.00000 -0.29192 0.00000
31 3PX 0.00000 0.00000 -0.03179 0.00000 0.42736
32 3PY 0.03293 0.15537 0.00000 0.01445 0.00000
33 3PZ -0.01345 -0.37735 0.00000 0.06020 0.00000
34 4 H 1S -0.43692 0.13187 0.22840 -0.62533 0.00000
35 2S -0.51452 0.14217 0.24625 -0.29192 0.00000
36 3PX -0.02852 0.08104 0.10858 -0.01251 -0.21368
37 3PY -0.01647 0.01500 0.08104 -0.00723 0.37010
38 3PZ -0.01345 0.18867 0.32679 0.06020 0.00000
39 5 H 1S -0.43692 0.13187 -0.22840 -0.62533 0.00000
40 2S -0.51452 0.14217 -0.24625 -0.29192 0.00000
41 3PX 0.02852 -0.08104 0.10858 0.01251 -0.21368
42 3PY -0.01647 0.01500 -0.08104 -0.00723 -0.37010
43 3PZ -0.01345 0.18867 -0.32679 0.06020 0.00000
44 6 H 1S -0.43692 -0.26373 0.00000 0.62533 0.00000
45 2S -0.51452 -0.28435 0.00000 0.29192 0.00000
46 3PX 0.00000 0.00000 0.03179 0.00000 0.42736
47 3PY -0.03293 -0.15537 0.00000 0.01445 0.00000
48 3PZ 0.01345 0.37735 0.00000 0.06020 0.00000
49 7 H 1S -0.43692 0.13187 -0.22840 0.62533 0.00000
50 2S -0.51452 0.14217 -0.24625 0.29192 0.00000
51 3PX -0.02852 0.08104 -0.10858 0.01251 -0.21368
52 3PY 0.01647 -0.01500 0.08104 -0.00723 -0.37010
53 3PZ 0.01345 -0.18867 0.32679 0.06020 0.00000
54 8 H 1S -0.43692 0.13187 0.22840 0.62533 0.00000
55 2S -0.51452 0.14217 0.24625 0.29192 0.00000
56 3PX 0.02852 -0.08104 -0.10858 -0.01251 -0.21368
57 3PY 0.01647 -0.01500 -0.08104 -0.00723 0.37010
58 3PZ 0.01345 -0.18867 -0.32679 0.06020 0.00000
36 37 38 39 40
(A2G)--V (A1G)--V (EG)--V (EG)--V (EU)--V
Eigenvalues -- 1.70095 1.87517 1.88064 1.88064 1.92849
1 1 C 1S 0.00000 -0.00295 0.00000 0.00000 0.00000
2 2S 0.00000 0.39812 0.00000 0.00000 0.00000
3 3S 0.00000 -0.00603 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 -0.01630 0.05818
5 4PY 0.00000 0.00000 -0.01630 0.00000 0.00000
6 4PZ 0.00000 -0.37267 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 1.17314 -0.16300
8 5PY 0.00000 0.00000 1.17314 0.00000 0.00000
9 5PZ 0.00000 0.66763 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.56593 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.07190 0.44849
12 6D-1 0.00000 0.00000 0.07190 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.56439 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 -0.56439 -0.15079
15 2 C 1S 0.00000 -0.00295 0.00000 0.00000 0.00000
16 2S 0.00000 0.39812 0.00000 0.00000 0.00000
17 3S 0.00000 -0.00603 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.01630 0.05818
19 4PY 0.00000 0.00000 0.01630 0.00000 0.00000
20 4PZ 0.00000 0.37267 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -1.17314 -0.16300
22 5PY 0.00000 0.00000 -1.17314 0.00000 0.00000
23 5PZ 0.00000 -0.66763 0.00000 0.00000 0.00000
24 6D 0 0.00000 -0.56593 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.07190 -0.44849
26 6D-1 0.00000 0.00000 0.07190 0.00000 0.00000
27 6D+2 0.00000 0.00000 -0.56439 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 -0.56439 0.15079
29 3 H 1S 0.00000 -0.16958 -0.67239 0.00000 0.00000
30 2S 0.00000 0.03240 -0.14948 0.00000 0.00000
31 3PX 0.42769 0.00000 0.00000 -0.19680 0.07477
32 3PY 0.00000 -0.03654 -0.27243 0.00000 0.00000
33 3PZ 0.00000 -0.20538 0.16739 0.00000 0.00000
34 4 H 1S 0.00000 -0.16958 0.33619 0.58231 0.20078
35 2S 0.00000 0.03240 0.07474 0.12946 -0.23429
36 3PX -0.21384 0.03164 -0.03275 -0.25352 0.06783
37 3PY 0.37039 0.01827 -0.21571 -0.03275 -0.00401
38 3PZ 0.00000 -0.20538 -0.08369 -0.14496 0.47551
39 5 H 1S 0.00000 -0.16958 0.33619 -0.58231 -0.20078
40 2S 0.00000 0.03240 0.07474 -0.12946 0.23429
41 3PX -0.21384 -0.03164 0.03275 -0.25352 0.06783
42 3PY -0.37039 0.01827 -0.21571 0.03275 0.00401
43 3PZ 0.00000 -0.20538 -0.08369 0.14496 -0.47551
44 6 H 1S 0.00000 -0.16958 -0.67239 0.00000 0.00000
45 2S 0.00000 0.03240 -0.14948 0.00000 0.00000
46 3PX -0.42769 0.00000 0.00000 0.19680 0.07477
47 3PY 0.00000 0.03654 0.27243 0.00000 0.00000
48 3PZ 0.00000 0.20538 -0.16739 0.00000 0.00000
49 7 H 1S 0.00000 -0.16958 0.33619 -0.58231 0.20078
50 2S 0.00000 0.03240 0.07474 -0.12946 -0.23429
51 3PX 0.21384 0.03164 -0.03275 0.25352 0.06783
52 3PY 0.37039 -0.01827 0.21571 -0.03275 0.00401
53 3PZ 0.00000 0.20538 0.08369 -0.14496 -0.47551
54 8 H 1S 0.00000 -0.16958 0.33619 0.58231 -0.20078
55 2S 0.00000 0.03240 0.07474 0.12946 0.23429
56 3PX 0.21384 -0.03164 0.03275 0.25352 0.06783
57 3PY -0.37039 -0.01827 0.21571 0.03275 -0.00401
58 3PZ 0.00000 0.20538 0.08369 0.14496 0.47551
41 42 43 44 45
(EU)--V (EU)--V (EU)--V (A2U)--V (EG)--V
Eigenvalues -- 1.92849 1.94961 1.94961 1.95865 2.08421
1 1 C 1S 0.00000 0.00000 0.00000 0.04491 0.00000
2 2S 0.00000 0.00000 0.00000 -0.22368 0.00000
3 3S 0.00000 0.00000 0.00000 -1.48632 0.00000
4 4PX 0.00000 -0.13116 0.00000 0.00000 0.00000
5 4PY -0.05818 0.00000 -0.13116 0.00000 0.18410
6 4PZ 0.00000 0.00000 0.00000 0.46394 0.00000
7 5PX 0.00000 0.62286 0.00000 0.00000 0.00000
8 5PY 0.16300 0.00000 0.62286 0.00000 0.85007
9 5PZ 0.00000 0.00000 0.00000 1.67687 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.39458 0.00000
11 6D+1 0.00000 0.22960 0.00000 0.00000 0.00000
12 6D-1 -0.44849 0.00000 0.22960 0.00000 -0.44226
13 6D+2 0.15079 0.00000 -0.24433 0.00000 0.38194
14 6D-2 0.00000 -0.24433 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 -0.04491 0.00000
16 2S 0.00000 0.00000 0.00000 0.22368 0.00000
17 3S 0.00000 0.00000 0.00000 1.48632 0.00000
18 4PX 0.00000 -0.13116 0.00000 0.00000 0.00000
19 4PY -0.05818 0.00000 -0.13116 0.00000 -0.18410
20 4PZ 0.00000 0.00000 0.00000 0.46394 0.00000
21 5PX 0.00000 0.62286 0.00000 0.00000 0.00000
22 5PY 0.16300 0.00000 0.62286 0.00000 -0.85007
23 5PZ 0.00000 0.00000 0.00000 1.67687 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.39458 0.00000
25 6D+1 0.00000 -0.22960 0.00000 0.00000 0.00000
26 6D-1 0.44849 0.00000 -0.22960 0.00000 -0.44226
27 6D+2 -0.15079 0.00000 0.24433 0.00000 0.38194
28 6D-2 0.00000 0.24433 0.00000 0.00000 0.00000
29 3 H 1S 0.23184 0.00000 -0.40200 -0.06771 0.04502
30 2S -0.27054 0.00000 -0.14479 -0.18854 -0.42611
31 3PX 0.00000 -0.34870 0.00000 0.00000 0.00000
32 3PY -0.06552 0.00000 -0.37632 0.06686 0.02805
33 3PZ 0.54907 0.00000 0.14900 -0.41565 0.19634
34 4 H 1S -0.11592 0.34814 0.20100 -0.06771 -0.02251
35 2S 0.13527 0.12539 0.07239 -0.18854 0.21306
36 3PX 0.00401 -0.36942 -0.01196 -0.05790 0.26814
37 3PY -0.07246 -0.01196 -0.35561 -0.03343 -0.43638
38 3PZ -0.27454 -0.12904 -0.07450 -0.41565 -0.09817
39 5 H 1S -0.11592 -0.34814 0.20100 -0.06771 -0.02251
40 2S 0.13527 -0.12539 0.07239 -0.18854 0.21306
41 3PX -0.00401 -0.36942 0.01196 0.05790 -0.26814
42 3PY -0.07246 0.01196 -0.35561 -0.03343 -0.43638
43 3PZ -0.27454 0.12904 -0.07450 -0.41565 -0.09817
44 6 H 1S -0.23184 0.00000 0.40200 0.06771 0.04502
45 2S 0.27054 0.00000 0.14479 0.18854 -0.42611
46 3PX 0.00000 -0.34870 0.00000 0.00000 0.00000
47 3PY -0.06552 0.00000 -0.37632 0.06686 -0.02805
48 3PZ 0.54907 0.00000 0.14900 -0.41565 -0.19634
49 7 H 1S 0.11592 0.34814 -0.20100 0.06771 -0.02251
50 2S -0.13527 0.12539 -0.07239 0.18854 0.21306
51 3PX -0.00401 -0.36942 0.01196 0.05790 0.26814
52 3PY -0.07246 0.01196 -0.35561 -0.03343 0.43638
53 3PZ -0.27454 0.12904 -0.07450 -0.41565 0.09817
54 8 H 1S 0.11592 -0.34814 -0.20100 0.06771 -0.02251
55 2S -0.13527 -0.12539 -0.07239 0.18854 0.21306
56 3PX 0.00401 -0.36942 -0.01196 -0.05790 -0.26814
57 3PY -0.07246 -0.01196 -0.35561 -0.03343 0.43638
58 3PZ -0.27454 -0.12904 -0.07450 -0.41565 0.09817
46 47 48 49 50
(EG)--V (A2U)--V (A1G)--V (EU)--V (EU)--V
Eigenvalues -- 2.08421 2.32536 2.33069 2.44495 2.44495
1 1 C 1S 0.00000 -0.03740 -0.00834 0.00000 0.00000
2 2S 0.00000 0.29460 0.03958 0.00000 0.00000
3 3S 0.00000 0.74235 0.46848 0.00000 0.00000
4 4PX 0.18410 0.00000 0.00000 -0.35673 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.35673
6 4PZ 0.00000 -0.38053 0.25481 0.00000 0.00000
7 5PX 0.85007 0.00000 0.00000 -0.38327 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.38327
9 5PZ 0.00000 -0.22597 0.50017 0.00000 0.00000
10 6D 0 0.00000 1.11313 0.46401 0.00000 0.00000
11 6D+1 -0.44226 0.00000 0.00000 -0.41011 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.41011
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.61244
14 6D-2 0.38194 0.00000 0.00000 -0.61244 0.00000
15 2 C 1S 0.00000 0.03740 -0.00834 0.00000 0.00000
16 2S 0.00000 -0.29460 0.03958 0.00000 0.00000
17 3S 0.00000 -0.74235 0.46848 0.00000 0.00000
18 4PX -0.18410 0.00000 0.00000 -0.35673 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.35673
20 4PZ 0.00000 -0.38053 -0.25481 0.00000 0.00000
21 5PX -0.85007 0.00000 0.00000 -0.38327 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.38327
23 5PZ 0.00000 -0.22597 -0.50017 0.00000 0.00000
24 6D 0 0.00000 -1.11313 0.46401 0.00000 0.00000
25 6D+1 -0.44226 0.00000 0.00000 0.41011 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.41011
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.61244
28 6D-2 0.38194 0.00000 0.00000 0.61244 0.00000
29 3 H 1S 0.00000 0.06760 -0.05868 0.00000 -0.10701
30 2S 0.00000 -0.06857 -0.12009 0.00000 -0.34177
31 3PX -0.59119 0.00000 0.00000 0.63086 0.00000
32 3PY 0.00000 0.18734 0.27143 0.00000 0.33640
33 3PZ 0.00000 -0.30296 -0.46004 0.00000 -0.07899
34 4 H 1S -0.03899 0.06760 -0.05868 -0.09268 0.05351
35 2S 0.36902 -0.06857 -0.12009 -0.29598 0.17088
36 3PX -0.12676 -0.16224 -0.23506 -0.09458 0.41884
37 3PY 0.26814 -0.09367 -0.13571 -0.41884 -0.38905
38 3PZ -0.17004 -0.30296 -0.46004 -0.06841 0.03950
39 5 H 1S 0.03899 0.06760 -0.05868 0.09268 0.05351
40 2S -0.36902 -0.06857 -0.12009 0.29598 0.17088
41 3PX -0.12676 0.16224 0.23506 -0.09458 -0.41884
42 3PY -0.26814 -0.09367 -0.13571 0.41884 -0.38905
43 3PZ 0.17004 -0.30296 -0.46004 0.06841 0.03950
44 6 H 1S 0.00000 -0.06760 -0.05868 0.00000 0.10701
45 2S 0.00000 0.06857 -0.12009 0.00000 0.34177
46 3PX 0.59119 0.00000 0.00000 0.63086 0.00000
47 3PY 0.00000 0.18734 -0.27143 0.00000 0.33640
48 3PZ 0.00000 -0.30296 0.46004 0.00000 -0.07899
49 7 H 1S 0.03899 -0.06760 -0.05868 -0.09268 -0.05351
50 2S -0.36902 0.06857 -0.12009 -0.29598 -0.17088
51 3PX 0.12676 0.16224 -0.23506 -0.09458 -0.41884
52 3PY 0.26814 -0.09367 0.13571 0.41884 -0.38905
53 3PZ -0.17004 -0.30296 0.46004 0.06841 0.03950
54 8 H 1S -0.03899 -0.06760 -0.05868 0.09268 -0.05351
55 2S 0.36902 0.06857 -0.12009 0.29598 -0.17088
56 3PX 0.12676 -0.16224 0.23506 -0.09458 0.41884
57 3PY -0.26814 -0.09367 0.13571 -0.41884 -0.38905
58 3PZ 0.17004 -0.30296 0.46004 -0.06841 0.03950
51 52 53 54 55
(EG)--V (EG)--V (A2U)--V (A1G)--V (EG)--V
Eigenvalues -- 2.54487 2.54487 2.75140 2.76486 2.87770
1 1 C 1S 0.00000 0.00000 -0.02256 -0.02823 0.00000
2 2S 0.00000 0.00000 0.84750 1.01991 0.00000
3 3S 0.00000 0.00000 0.61032 0.91852 0.00000
4 4PX 0.00000 -0.63978 0.00000 0.00000 0.00000
5 4PY -0.63978 0.00000 0.00000 0.00000 0.70299
6 4PZ 0.00000 0.00000 0.66766 0.40552 0.00000
7 5PX 0.00000 -0.07886 0.00000 0.00000 0.00000
8 5PY -0.07886 0.00000 0.00000 0.00000 0.70373
9 5PZ 0.00000 0.00000 0.71734 0.23685 0.00000
10 6D 0 0.00000 0.00000 -0.56418 -0.44968 0.00000
11 6D+1 0.00000 0.40004 0.00000 0.00000 0.00000
12 6D-1 0.40004 0.00000 0.00000 0.00000 1.14467
13 6D+2 0.69377 0.00000 0.00000 0.00000 -0.33201
14 6D-2 0.00000 0.69377 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.02256 -0.02823 0.00000
16 2S 0.00000 0.00000 -0.84750 1.01991 0.00000
17 3S 0.00000 0.00000 -0.61032 0.91852 0.00000
18 4PX 0.00000 0.63978 0.00000 0.00000 0.00000
19 4PY 0.63978 0.00000 0.00000 0.00000 -0.70299
20 4PZ 0.00000 0.00000 0.66766 -0.40552 0.00000
21 5PX 0.00000 0.07886 0.00000 0.00000 0.00000
22 5PY 0.07886 0.00000 0.00000 0.00000 -0.70373
23 5PZ 0.00000 0.00000 0.71734 -0.23685 0.00000
24 6D 0 0.00000 0.00000 0.56418 -0.44968 0.00000
25 6D+1 0.00000 0.40004 0.00000 0.00000 0.00000
26 6D-1 0.40004 0.00000 0.00000 0.00000 1.14467
27 6D+2 0.69377 0.00000 0.00000 0.00000 -0.33201
28 6D-2 0.00000 0.69377 0.00000 0.00000 0.00000
29 3 H 1S 0.38631 0.00000 -0.54022 -0.55089 -0.93055
30 2S 0.20091 0.00000 -0.34937 -0.20561 -0.38797
31 3PX 0.00000 -0.38596 0.00000 0.00000 0.00000
32 3PY -0.43242 0.00000 0.62155 0.58096 0.82618
33 3PZ -0.55015 0.00000 0.22603 0.29272 -0.02776
34 4 H 1S -0.19315 -0.33455 -0.54022 -0.55089 0.46527
35 2S -0.10045 -0.17399 -0.34937 -0.20561 0.19399
36 3PX -0.02012 -0.42080 -0.53828 -0.50313 0.48062
37 3PY -0.39758 -0.02012 -0.31077 -0.29048 -0.00627
38 3PZ 0.27507 0.47644 0.22603 0.29272 0.01388
39 5 H 1S -0.19315 0.33455 -0.54022 -0.55089 0.46527
40 2S -0.10045 0.17399 -0.34937 -0.20561 0.19399
41 3PX 0.02012 -0.42080 0.53828 0.50313 -0.48062
42 3PY -0.39758 0.02012 -0.31077 -0.29048 -0.00627
43 3PZ 0.27507 -0.47644 0.22603 0.29272 0.01388
44 6 H 1S 0.38631 0.00000 0.54022 -0.55089 -0.93055
45 2S 0.20091 0.00000 0.34937 -0.20561 -0.38797
46 3PX 0.00000 0.38596 0.00000 0.00000 0.00000
47 3PY 0.43242 0.00000 0.62155 -0.58096 -0.82618
48 3PZ 0.55015 0.00000 0.22603 -0.29272 0.02776
49 7 H 1S -0.19315 0.33455 0.54022 -0.55089 0.46527
50 2S -0.10045 0.17399 0.34937 -0.20561 0.19399
51 3PX -0.02012 0.42080 0.53828 -0.50313 0.48062
52 3PY 0.39758 -0.02012 -0.31077 0.29048 0.00627
53 3PZ -0.27507 0.47644 0.22603 -0.29272 -0.01388
54 8 H 1S -0.19315 -0.33455 0.54022 -0.55089 0.46527
55 2S -0.10045 -0.17399 0.34937 -0.20561 0.19399
56 3PX 0.02012 0.42080 -0.53828 0.50313 -0.48062
57 3PY 0.39758 0.02012 -0.31077 0.29048 0.00627
58 3PZ -0.27507 -0.47644 0.22603 -0.29272 -0.01388
56 57 58
(EG)--V (EU)--V (EU)--V
Eigenvalues -- 2.87770 2.94188 2.94188
1 1 C 1S 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000
4 4PX 0.70299 -0.92417 0.00000
5 4PY 0.00000 0.00000 -0.92417
6 4PZ 0.00000 0.00000 0.00000
7 5PX 0.70373 -0.75766 0.00000
8 5PY 0.00000 0.00000 -0.75766
9 5PZ 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000
11 6D+1 1.14467 -0.49809 0.00000
12 6D-1 0.00000 0.00000 -0.49809
13 6D+2 0.00000 0.00000 1.06397
14 6D-2 -0.33201 1.06397 0.00000
15 2 C 1S 0.00000 0.00000 0.00000
16 2S 0.00000 0.00000 0.00000
17 3S 0.00000 0.00000 0.00000
18 4PX -0.70299 -0.92417 0.00000
19 4PY 0.00000 0.00000 -0.92417
20 4PZ 0.00000 0.00000 0.00000
21 5PX -0.70373 -0.75766 0.00000
22 5PY 0.00000 0.00000 -0.75766
23 5PZ 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000
25 6D+1 1.14467 0.49809 0.00000
26 6D-1 0.00000 0.00000 0.49809
27 6D+2 0.00000 0.00000 -1.06397
28 6D-2 -0.33201 -1.06397 0.00000
29 3 H 1S 0.00000 0.00000 1.14994
30 2S 0.00000 0.00000 0.54026
31 3PX -0.28376 -0.12606 0.00000
32 3PY 0.00000 0.00000 -0.82333
33 3PZ 0.00000 0.00000 -0.46118
34 4 H 1S 0.80588 -0.99587 -0.57497
35 2S 0.33600 -0.46788 -0.27013
36 3PX 0.54870 -0.64901 -0.30193
37 3PY 0.48062 -0.30193 -0.30038
38 3PZ 0.02404 0.39939 0.23059
39 5 H 1S -0.80588 0.99587 -0.57497
40 2S -0.33600 0.46788 -0.27013
41 3PX 0.54870 -0.64901 0.30193
42 3PY -0.48062 0.30193 -0.30038
43 3PZ -0.02404 -0.39939 0.23059
44 6 H 1S 0.00000 0.00000 -1.14994
45 2S 0.00000 0.00000 -0.54026
46 3PX 0.28376 -0.12606 0.00000
47 3PY 0.00000 0.00000 -0.82333
48 3PZ 0.00000 0.00000 -0.46118
49 7 H 1S -0.80588 -0.99587 0.57497
50 2S -0.33600 -0.46788 0.27013
51 3PX -0.54870 -0.64901 0.30193
52 3PY 0.48062 0.30193 -0.30038
53 3PZ 0.02404 -0.39939 0.23059
54 8 H 1S 0.80588 0.99587 0.57497
55 2S 0.33600 0.46788 0.27013
56 3PX -0.54870 -0.64901 -0.30193
57 3PY -0.48062 -0.30193 -0.30038
58 3PZ -0.02404 0.39939 0.23059
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02946
2 2S -0.05095 0.13947
3 3S -0.05342 0.08803 0.05689
4 4PX 0.00000 0.00000 0.00000 0.18039
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18039
6 4PZ 0.00145 -0.00554 -0.01610 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.08432 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08432
9 5PZ 0.00049 -0.00094 -0.00657 0.00000 0.00000
10 6D 0 -0.00114 0.00196 0.00224 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00732 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00732
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00955
14 6D-2 0.00000 0.00000 0.00000 -0.00955 0.00000
15 2 C 1S 0.00542 -0.00967 -0.00639 0.00000 0.00000
16 2S -0.00967 0.01629 0.01561 0.00000 0.00000
17 3S -0.00639 0.01561 0.01381 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00137 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00137
20 4PZ -0.03053 0.06574 0.05169 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00286 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00286
23 5PZ -0.01253 0.02945 0.02338 0.00000 0.00000
24 6D 0 -0.00468 0.00915 0.00649 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00866 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00866
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00186
28 6D-2 0.00000 0.00000 0.00000 -0.00186 0.00000
29 3 H 1S -0.03409 0.06734 0.03858 0.00000 0.15680
30 2S -0.00304 0.00807 0.00337 0.00000 0.06849
31 3PX 0.00000 0.00000 0.00000 0.00559 0.00000
32 3PY 0.00479 -0.00862 -0.00509 0.00000 -0.00764
33 3PZ 0.00175 -0.00333 -0.00228 0.00000 -0.00535
34 4 H 1S -0.03409 0.06734 0.03858 -0.13580 -0.07840
35 2S -0.00304 0.00807 0.00337 -0.05931 -0.03424
36 3PX -0.00414 0.00746 0.00441 -0.00433 -0.00573
37 3PY -0.00239 0.00431 0.00255 -0.00573 0.00229
38 3PZ 0.00175 -0.00333 -0.00228 0.00464 0.00268
39 5 H 1S -0.03409 0.06734 0.03858 0.13580 -0.07840
40 2S -0.00304 0.00807 0.00337 0.05931 -0.03424
41 3PX 0.00414 -0.00746 -0.00441 -0.00433 0.00573
42 3PY -0.00239 0.00431 0.00255 0.00573 0.00229
43 3PZ 0.00175 -0.00333 -0.00228 -0.00464 0.00268
44 6 H 1S 0.00460 -0.01242 -0.00858 0.00000 0.01201
45 2S 0.00282 -0.00622 -0.00506 0.00000 0.01943
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58 3PZ 0.00009 0.00012 0.00003 0.00551 0.00195
56 57 58
56 3PX 0.00082
57 3PY 0.00037 0.00039
58 3PZ -0.00031 -0.00018 0.00027
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02946
2 2S -0.05095 0.13947
3 3S -0.05342 0.08803 0.05689
4 4PX 0.00000 0.00000 0.00000 0.18039
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18039
6 4PZ 0.00145 -0.00554 -0.01610 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.08432 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08432
9 5PZ 0.00049 -0.00094 -0.00657 0.00000 0.00000
10 6D 0 -0.00114 0.00196 0.00224 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00732 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00732
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00955
14 6D-2 0.00000 0.00000 0.00000 -0.00955 0.00000
15 2 C 1S 0.00542 -0.00967 -0.00639 0.00000 0.00000
16 2S -0.00967 0.01629 0.01561 0.00000 0.00000
17 3S -0.00639 0.01561 0.01381 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00137 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00137
20 4PZ -0.03053 0.06574 0.05169 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00286 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00286
23 5PZ -0.01253 0.02945 0.02338 0.00000 0.00000
24 6D 0 -0.00468 0.00915 0.00649 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00866 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00866
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00186
28 6D-2 0.00000 0.00000 0.00000 -0.00186 0.00000
29 3 H 1S -0.03409 0.06734 0.03858 0.00000 0.15680
30 2S -0.00304 0.00807 0.00337 0.00000 0.06849
31 3PX 0.00000 0.00000 0.00000 0.00559 0.00000
32 3PY 0.00479 -0.00862 -0.00509 0.00000 -0.00764
33 3PZ 0.00175 -0.00333 -0.00228 0.00000 -0.00535
34 4 H 1S -0.03409 0.06734 0.03858 -0.13580 -0.07840
35 2S -0.00304 0.00807 0.00337 -0.05931 -0.03424
36 3PX -0.00414 0.00746 0.00441 -0.00433 -0.00573
37 3PY -0.00239 0.00431 0.00255 -0.00573 0.00229
38 3PZ 0.00175 -0.00333 -0.00228 0.00464 0.00268
39 5 H 1S -0.03409 0.06734 0.03858 0.13580 -0.07840
40 2S -0.00304 0.00807 0.00337 0.05931 -0.03424
41 3PX 0.00414 -0.00746 -0.00441 -0.00433 0.00573
42 3PY -0.00239 0.00431 0.00255 0.00573 0.00229
43 3PZ 0.00175 -0.00333 -0.00228 -0.00464 0.00268
44 6 H 1S 0.00460 -0.01242 -0.00858 0.00000 0.01201
45 2S 0.00282 -0.00622 -0.00506 0.00000 0.01943
46 3PX 0.00000 0.00000 0.00000 -0.00029 0.00000
47 3PY 0.00017 -0.00065 -0.00040 0.00000 -0.00074
48 3PZ -0.00041 0.00091 0.00085 0.00000 0.00055
49 7 H 1S 0.00460 -0.01242 -0.00858 0.01041 -0.00601
50 2S 0.00282 -0.00622 -0.00506 0.01682 -0.00971
51 3PX 0.00015 -0.00056 -0.00035 -0.00063 0.00020
52 3PY -0.00009 0.00032 0.00020 0.00020 -0.00040
53 3PZ -0.00041 0.00091 0.00085 0.00047 -0.00027
54 8 H 1S 0.00460 -0.01242 -0.00858 -0.01041 -0.00601
55 2S 0.00282 -0.00622 -0.00506 -0.01682 -0.00971
56 3PX -0.00015 0.00056 0.00035 -0.00063 -0.00020
57 3PY -0.00009 0.00032 0.00020 -0.00020 -0.00040
58 3PZ -0.00041 0.00091 0.00085 -0.00047 -0.00027
6 7 8 9 10
6 4PZ 0.18204
7 5PX 0.00000 0.03948
8 5PY 0.00000 0.00000 0.03948
9 5PZ 0.08622 0.00000 0.00000 0.04088
10 6D 0 -0.01403 0.00000 0.00000 -0.00657 0.00123
11 6D+1 0.00000 0.00359 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00359 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.00450 0.00000 0.00000
14 6D-2 0.00000 -0.00450 0.00000 0.00000 0.00000
15 2 C 1S 0.03053 0.00000 0.00000 0.01253 -0.00468
16 2S -0.06574 0.00000 0.00000 -0.02945 0.00915
17 3S -0.05169 0.00000 0.00000 -0.02338 0.00649
18 4PX 0.00000 -0.00286 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00286 0.00000 0.00000
20 4PZ -0.15253 0.00000 0.00000 -0.07226 0.01050
21 5PX 0.00000 -0.00298 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00298 0.00000 0.00000
23 5PZ -0.07226 0.00000 0.00000 -0.03428 0.00491
24 6D 0 -0.01050 0.00000 0.00000 -0.00491 0.00081
25 6D+1 0.00000 0.00419 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00419 0.00000 0.00000
27 6D+2 0.00000 0.00000 -0.00105 0.00000 0.00000
28 6D-2 0.00000 -0.00105 0.00000 0.00000 0.00000
29 3 H 1S 0.05682 0.00000 0.07355 0.02775 -0.00358
30 2S 0.02471 0.00000 0.03240 0.01184 -0.00175
31 3PX 0.00000 0.00262 0.00000 0.00000 0.00000
32 3PY -0.00520 0.00000 -0.00356 -0.00257 0.00029
33 3PZ 0.00257 0.00000 -0.00251 0.00118 -0.00022
34 4 H 1S 0.05682 -0.06370 -0.03677 0.02775 -0.00358
35 2S 0.02471 -0.02806 -0.01620 0.01184 -0.00175
36 3PX 0.00450 -0.00201 -0.00268 0.00223 -0.00025
37 3PY 0.00260 -0.00268 0.00108 0.00129 -0.00015
38 3PZ 0.00257 0.00218 0.00126 0.00118 -0.00022
39 5 H 1S 0.05682 0.06370 -0.03677 0.02775 -0.00358
40 2S 0.02471 0.02806 -0.01620 0.01184 -0.00175
41 3PX -0.00450 -0.00201 0.00268 -0.00223 0.00025
42 3PY 0.00260 0.00268 0.00108 0.00129 -0.00015
43 3PZ 0.00257 -0.00218 0.00126 0.00118 -0.00022
44 6 H 1S 0.01773 0.00000 0.00866 0.00926 0.00109
45 2S 0.01772 0.00000 0.01041 0.00853 -0.00091
46 3PX 0.00000 -0.00024 0.00000 0.00000 0.00000
47 3PY 0.00065 0.00000 -0.00020 0.00042 0.00025
48 3PZ -0.00376 0.00000 0.00036 -0.00174 0.00036
49 7 H 1S 0.01773 0.00750 -0.00433 0.00926 0.00109
50 2S 0.01772 0.00902 -0.00521 0.00853 -0.00091
51 3PX 0.00057 -0.00021 -0.00002 0.00037 0.00022
52 3PY -0.00033 -0.00002 -0.00023 -0.00021 -0.00013
53 3PZ -0.00376 0.00031 -0.00018 -0.00174 0.00036
54 8 H 1S 0.01773 -0.00750 -0.00433 0.00926 0.00109
55 2S 0.01772 -0.00902 -0.00521 0.00853 -0.00091
56 3PX -0.00057 -0.00021 0.00002 -0.00037 -0.00022
57 3PY -0.00033 0.00002 -0.00023 -0.00021 -0.00013
58 3PZ -0.00376 -0.00031 -0.00018 -0.00174 0.00036
11 12 13 14 15
11 6D+1 0.00072
12 6D-1 0.00000 0.00072
13 6D+2 0.00000 -0.00048 0.00053
14 6D-2 -0.00048 0.00000 0.00000 0.00053
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.02946
16 2S 0.00000 0.00000 0.00000 0.00000 -0.05095
17 3S 0.00000 0.00000 0.00000 0.00000 -0.05342
18 4PX -0.00866 0.00000 0.00000 0.00186 0.00000
19 4PY 0.00000 -0.00866 0.00186 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00145
21 5PX -0.00419 0.00000 0.00000 0.00105 0.00000
22 5PY 0.00000 -0.00419 0.00105 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00049
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00114
25 6D+1 0.00071 0.00000 0.00000 -0.00054 0.00000
26 6D-1 0.00000 0.00071 -0.00054 0.00000 0.00000
27 6D+2 0.00000 -0.00054 0.00020 0.00000 0.00000
28 6D-2 -0.00054 0.00000 0.00000 0.00020 0.00000
29 3 H 1S 0.00000 0.00701 -0.00844 0.00000 0.00460
30 2S 0.00000 0.00375 -0.00384 0.00000 0.00282
31 3PX 0.00024 0.00000 0.00000 -0.00030 0.00000
32 3PY 0.00000 -0.00028 0.00040 0.00000 -0.00017
33 3PZ 0.00000 -0.00025 0.00029 0.00000 0.00041
34 4 H 1S -0.00607 -0.00350 0.00422 0.00731 0.00460
35 2S -0.00324 -0.00187 0.00192 0.00332 0.00282
36 3PX -0.00015 -0.00023 0.00030 0.00022 0.00015
37 3PY -0.00023 0.00011 -0.00013 0.00030 0.00009
38 3PZ 0.00021 0.00012 -0.00014 -0.00025 0.00041
39 5 H 1S 0.00607 -0.00350 0.00422 -0.00731 0.00460
40 2S 0.00324 -0.00187 0.00192 -0.00332 0.00282
41 3PX -0.00015 0.00023 -0.00030 0.00022 -0.00015
42 3PY 0.00023 0.00011 -0.00013 -0.00030 0.00009
43 3PZ -0.00021 0.00012 -0.00014 0.00025 0.00041
44 6 H 1S 0.00000 0.00807 -0.00231 0.00000 -0.03409
45 2S 0.00000 0.00411 -0.00176 0.00000 -0.00304
46 3PX -0.00028 0.00000 0.00000 0.00008 0.00000
47 3PY 0.00000 0.00034 -0.00004 0.00000 -0.00479
48 3PZ 0.00000 0.00028 -0.00009 0.00000 -0.00175
49 7 H 1S 0.00699 -0.00404 0.00116 -0.00200 -0.03409
50 2S 0.00356 -0.00205 0.00088 -0.00153 -0.00304
51 3PX 0.00018 -0.00027 0.00005 -0.00001 -0.00414
52 3PY -0.00027 -0.00013 0.00005 0.00005 0.00239
53 3PZ 0.00024 -0.00014 0.00004 -0.00007 -0.00175
54 8 H 1S -0.00699 -0.00404 0.00116 0.00200 -0.03409
55 2S -0.00356 -0.00205 0.00088 0.00153 -0.00304
56 3PX 0.00018 0.00027 -0.00005 -0.00001 0.00414
57 3PY 0.00027 -0.00013 0.00005 -0.00005 0.00239
58 3PZ -0.00024 -0.00014 0.00004 0.00007 -0.00175
16 17 18 19 20
16 2S 0.13947
17 3S 0.08803 0.05689
18 4PX 0.00000 0.00000 0.18039
19 4PY 0.00000 0.00000 0.00000 0.18039
20 4PZ 0.00554 0.01610 0.00000 0.00000 0.18204
21 5PX 0.00000 0.00000 0.08432 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.08432 0.00000
23 5PZ 0.00094 0.00657 0.00000 0.00000 0.08622
24 6D 0 0.00196 0.00224 0.00000 0.00000 0.01403
25 6D+1 0.00000 0.00000 -0.00732 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00732 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00955 0.00000
28 6D-2 0.00000 0.00000 0.00955 0.00000 0.00000
29 3 H 1S -0.01242 -0.00858 0.00000 -0.01201 -0.01773
30 2S -0.00622 -0.00506 0.00000 -0.01943 -0.01772
31 3PX 0.00000 0.00000 -0.00029 0.00000 0.00000
32 3PY 0.00065 0.00040 0.00000 -0.00074 0.00065
33 3PZ -0.00091 -0.00085 0.00000 0.00055 -0.00376
34 4 H 1S -0.01242 -0.00858 0.01041 0.00601 -0.01773
35 2S -0.00622 -0.00506 0.01682 0.00971 -0.01772
36 3PX -0.00056 -0.00035 -0.00063 -0.00020 -0.00057
37 3PY -0.00032 -0.00020 -0.00020 -0.00040 -0.00033
38 3PZ -0.00091 -0.00085 -0.00047 -0.00027 -0.00376
39 5 H 1S -0.01242 -0.00858 -0.01041 0.00601 -0.01773
40 2S -0.00622 -0.00506 -0.01682 0.00971 -0.01772
41 3PX 0.00056 0.00035 -0.00063 0.00020 0.00057
42 3PY -0.00032 -0.00020 0.00020 -0.00040 -0.00033
43 3PZ -0.00091 -0.00085 0.00047 -0.00027 -0.00376
44 6 H 1S 0.06734 0.03858 0.00000 -0.15680 -0.05682
45 2S 0.00807 0.00337 0.00000 -0.06849 -0.02471
46 3PX 0.00000 0.00000 0.00559 0.00000 0.00000
47 3PY 0.00862 0.00509 0.00000 -0.00764 -0.00520
48 3PZ 0.00333 0.00228 0.00000 -0.00535 0.00257
49 7 H 1S 0.06734 0.03858 -0.13580 0.07840 -0.05682
50 2S 0.00807 0.00337 -0.05931 0.03424 -0.02471
51 3PX 0.00746 0.00441 -0.00433 0.00573 -0.00450
52 3PY -0.00431 -0.00255 0.00573 0.00229 0.00260
53 3PZ 0.00333 0.00228 -0.00464 0.00268 0.00257
54 8 H 1S 0.06734 0.03858 0.13580 0.07840 -0.05682
55 2S 0.00807 0.00337 0.05931 0.03424 -0.02471
56 3PX -0.00746 -0.00441 -0.00433 -0.00573 0.00450
57 3PY -0.00431 -0.00255 -0.00573 0.00229 0.00260
58 3PZ 0.00333 0.00228 0.00464 0.00268 0.00257
21 22 23 24 25
21 5PX 0.03948
22 5PY 0.00000 0.03948
23 5PZ 0.00000 0.00000 0.04088
24 6D 0 0.00000 0.00000 0.00657 0.00123
25 6D+1 -0.00359 0.00000 0.00000 0.00000 0.00072
26 6D-1 0.00000 -0.00359 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00450 0.00000 0.00000 0.00000
28 6D-2 0.00450 0.00000 0.00000 0.00000 -0.00048
29 3 H 1S 0.00000 -0.00866 -0.00926 0.00109 0.00000
30 2S 0.00000 -0.01041 -0.00853 -0.00091 0.00000
31 3PX -0.00024 0.00000 0.00000 0.00000 0.00028
32 3PY 0.00000 -0.00020 0.00042 -0.00025 0.00000
33 3PZ 0.00000 0.00036 -0.00174 -0.00036 0.00000
34 4 H 1S 0.00750 0.00433 -0.00926 0.00109 -0.00699
35 2S 0.00902 0.00521 -0.00853 -0.00091 -0.00356
36 3PX -0.00021 0.00002 -0.00037 0.00022 -0.00018
37 3PY 0.00002 -0.00023 -0.00021 0.00013 -0.00027
38 3PZ -0.00031 -0.00018 -0.00174 -0.00036 0.00024
39 5 H 1S -0.00750 0.00433 -0.00926 0.00109 0.00699
40 2S -0.00902 0.00521 -0.00853 -0.00091 0.00356
41 3PX -0.00021 -0.00002 0.00037 -0.00022 -0.00018
42 3PY -0.00002 -0.00023 -0.00021 0.00013 0.00027
43 3PZ 0.00031 -0.00018 -0.00174 -0.00036 -0.00024
44 6 H 1S 0.00000 -0.07355 -0.02775 -0.00358 0.00000
45 2S 0.00000 -0.03240 -0.01184 -0.00175 0.00000
46 3PX 0.00262 0.00000 0.00000 0.00000 -0.00024
47 3PY 0.00000 -0.00356 -0.00257 -0.00029 0.00000
48 3PZ 0.00000 -0.00251 0.00118 0.00022 0.00000
49 7 H 1S -0.06370 0.03677 -0.02775 -0.00358 0.00607
50 2S -0.02806 0.01620 -0.01184 -0.00175 0.00324
51 3PX -0.00201 0.00268 -0.00223 -0.00025 0.00015
52 3PY 0.00268 0.00108 0.00129 0.00015 -0.00023
53 3PZ -0.00218 0.00126 0.00118 0.00022 0.00021
54 8 H 1S 0.06370 0.03677 -0.02775 -0.00358 -0.00607
55 2S 0.02806 0.01620 -0.01184 -0.00175 -0.00324
56 3PX -0.00201 -0.00268 0.00223 0.00025 0.00015
57 3PY -0.00268 0.00108 0.00129 0.00015 0.00023
58 3PZ 0.00218 0.00126 0.00118 0.00022 -0.00021
26 27 28 29 30
26 6D-1 0.00072
27 6D+2 -0.00048 0.00053
28 6D-2 0.00000 0.00000 0.00053
29 3 H 1S 0.00807 -0.00231 0.00000 0.18934
30 2S 0.00411 -0.00176 0.00000 0.07309 0.03215
31 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000
32 3PY -0.00034 0.00004 0.00000 -0.01258 -0.00409
33 3PZ -0.00028 0.00009 0.00000 -0.00551 -0.00195
34 4 H 1S -0.00404 0.00116 0.00200 -0.01657 -0.01840
35 2S -0.00205 0.00088 0.00153 -0.01840 -0.01016
36 3PX -0.00027 0.00005 0.00001 0.00022 -0.00106
37 3PY 0.00013 -0.00005 0.00005 0.00501 0.00155
38 3PZ 0.00014 -0.00004 -0.00007 0.00154 0.00120
39 5 H 1S -0.00404 0.00116 -0.00200 -0.01657 -0.01840
40 2S -0.00205 0.00088 -0.00153 -0.01840 -0.01016
41 3PX 0.00027 -0.00005 0.00001 -0.00022 0.00106
42 3PY 0.00013 -0.00005 -0.00005 0.00501 0.00155
43 3PZ 0.00014 -0.00004 0.00007 0.00154 0.00120
44 6 H 1S 0.00701 -0.00844 0.00000 0.02221 0.02475
45 2S 0.00375 -0.00384 0.00000 0.02475 0.01725
46 3PX 0.00000 0.00000 0.00030 0.00000 0.00000
47 3PY 0.00028 -0.00040 0.00000 -0.00012 0.00075
48 3PZ 0.00025 -0.00029 0.00000 0.00011 0.00037
49 7 H 1S -0.00350 0.00422 -0.00731 -0.01069 -0.00812
50 2S -0.00187 0.00192 -0.00332 -0.00812 -0.00520
51 3PX -0.00023 0.00030 -0.00022 -0.00028 -0.00040
52 3PY -0.00011 0.00013 0.00030 -0.00050 -0.00050
53 3PZ -0.00012 0.00014 -0.00025 -0.00119 -0.00083
54 8 H 1S -0.00350 0.00422 0.00731 -0.01069 -0.00812
55 2S -0.00187 0.00192 0.00332 -0.00812 -0.00520
56 3PX 0.00023 -0.00030 -0.00022 0.00028 0.00040
57 3PY -0.00011 0.00013 -0.00030 -0.00050 -0.00050
58 3PZ -0.00012 0.00014 0.00025 -0.00119 -0.00083
31 32 33 34 35
31 3PX 0.00017
32 3PY 0.00000 0.00103
33 3PZ 0.00000 0.00036 0.00027
34 4 H 1S -0.00423 -0.00269 0.00154 0.18934
35 2S -0.00187 0.00015 0.00120 0.07309 0.03215
36 3PX -0.00013 -0.00037 0.00006 0.01090 0.00354
37 3PY -0.00018 -0.00045 -0.00013 0.00629 0.00205
38 3PZ 0.00014 0.00002 0.00003 -0.00551 -0.00195
39 5 H 1S 0.00423 -0.00269 0.00154 -0.01657 -0.01840
40 2S 0.00187 0.00015 0.00120 -0.01840 -0.01016
41 3PX -0.00013 0.00037 -0.00006 -0.00445 -0.00081
42 3PY 0.00018 -0.00045 -0.00013 -0.00232 -0.00169
43 3PZ -0.00014 0.00002 0.00003 0.00154 0.00120
44 6 H 1S 0.00000 0.00012 -0.00011 -0.01069 -0.00812
45 2S 0.00000 -0.00075 -0.00037 -0.00812 -0.00520
46 3PX -0.00002 0.00000 0.00000 0.00057 0.00063
47 3PY 0.00000 0.00006 0.00005 0.00001 -0.00009
48 3PZ 0.00000 0.00005 -0.00010 -0.00119 -0.00083
49 7 H 1S 0.00057 -0.00001 0.00119 -0.01069 -0.00812
50 2S 0.00063 0.00009 0.00083 -0.00812 -0.00520
51 3PX -0.00001 -0.00003 0.00006 0.00030 0.00024
52 3PY 0.00000 0.00001 -0.00001 0.00049 0.00059
53 3PZ 0.00002 0.00005 -0.00005 -0.00119 -0.00083
54 8 H 1S -0.00057 -0.00001 0.00119 0.02221 0.02475
55 2S -0.00063 0.00009 0.00083 0.02475 0.01725
56 3PX -0.00001 0.00003 -0.00006 0.00010 -0.00065
57 3PY 0.00000 0.00001 -0.00001 0.00006 -0.00038
58 3PZ -0.00002 0.00005 -0.00005 0.00011 0.00037
36 37 38 39 40
36 3PX 0.00082
37 3PY 0.00037 0.00039
38 3PZ -0.00031 -0.00018 0.00027
39 5 H 1S 0.00445 -0.00232 0.00154 0.18934
40 2S 0.00081 -0.00169 0.00120 0.07309 0.03215
41 3PX -0.00060 -0.00009 0.00009 -0.01090 -0.00354
42 3PY 0.00009 0.00002 0.00012 0.00629 0.00205
43 3PZ -0.00009 0.00012 0.00003 -0.00551 -0.00195
44 6 H 1S -0.00028 0.00050 0.00119 -0.01069 -0.00812
45 2S -0.00040 0.00050 0.00083 -0.00812 -0.00520
46 3PX -0.00001 0.00000 -0.00002 -0.00057 -0.00063
47 3PY 0.00003 0.00001 0.00005 0.00001 -0.00009
48 3PZ -0.00006 -0.00001 -0.00005 -0.00119 -0.00083
49 7 H 1S 0.00030 -0.00049 0.00119 0.02221 0.02475
50 2S 0.00024 -0.00059 0.00083 0.02475 0.01725
51 3PX 0.00002 0.00001 0.00003 -0.00010 0.00065
52 3PY -0.00001 -0.00002 -0.00005 0.00006 -0.00038
53 3PZ -0.00003 -0.00005 -0.00005 0.00011 0.00037
54 8 H 1S -0.00010 -0.00006 -0.00011 -0.01069 -0.00812
55 2S 0.00065 0.00038 -0.00037 -0.00812 -0.00520
56 3PX 0.00004 0.00003 -0.00004 -0.00030 -0.00024
57 3PY 0.00003 0.00000 -0.00002 0.00049 0.00059
58 3PZ -0.00004 -0.00002 -0.00010 -0.00119 -0.00083
41 42 43 44 45
41 3PX 0.00082
42 3PY -0.00037 0.00039
43 3PZ 0.00031 -0.00018 0.00027
44 6 H 1S 0.00028 0.00050 0.00119 0.18934
45 2S 0.00040 0.00050 0.00083 0.07309 0.03215
46 3PX -0.00001 0.00000 0.00002 0.00000 0.00000
47 3PY -0.00003 0.00001 0.00005 0.01258 0.00409
48 3PZ 0.00006 -0.00001 -0.00005 0.00551 0.00195
49 7 H 1S 0.00010 -0.00006 -0.00011 -0.01657 -0.01840
50 2S -0.00065 0.00038 -0.00037 -0.01840 -0.01016
51 3PX 0.00004 -0.00003 0.00004 0.00022 -0.00106
52 3PY -0.00003 0.00000 -0.00002 -0.00501 -0.00155
53 3PZ 0.00004 -0.00002 -0.00010 -0.00154 -0.00120
54 8 H 1S -0.00030 -0.00049 0.00119 -0.01657 -0.01840
55 2S -0.00024 -0.00059 0.00083 -0.01840 -0.01016
56 3PX 0.00002 -0.00001 -0.00003 -0.00022 0.00106
57 3PY 0.00001 -0.00002 -0.00005 -0.00501 -0.00155
58 3PZ 0.00003 -0.00005 -0.00005 -0.00154 -0.00120
46 47 48 49 50
46 3PX 0.00017
47 3PY 0.00000 0.00103
48 3PZ 0.00000 0.00036 0.00027
49 7 H 1S -0.00423 0.00269 -0.00154 0.18934
50 2S -0.00187 -0.00015 -0.00120 0.07309 0.03215
51 3PX -0.00013 0.00037 -0.00006 0.01090 0.00354
52 3PY 0.00018 -0.00045 -0.00013 -0.00629 -0.00205
53 3PZ -0.00014 0.00002 0.00003 0.00551 0.00195
54 8 H 1S 0.00423 0.00269 -0.00154 -0.01657 -0.01840
55 2S 0.00187 -0.00015 -0.00120 -0.01840 -0.01016
56 3PX -0.00013 -0.00037 0.00006 -0.00445 -0.00081
57 3PY -0.00018 -0.00045 -0.00013 0.00232 0.00169
58 3PZ 0.00014 0.00002 0.00003 -0.00154 -0.00120
51 52 53 54 55
51 3PX 0.00082
52 3PY -0.00037 0.00039
53 3PZ 0.00031 -0.00018 0.00027
54 8 H 1S 0.00445 0.00232 -0.00154 0.18934
55 2S 0.00081 0.00169 -0.00120 0.07309 0.03215
56 3PX -0.00060 0.00009 -0.00009 -0.01090 -0.00354
57 3PY -0.00009 0.00002 0.00012 -0.00629 -0.00205
58 3PZ 0.00009 0.00012 0.00003 0.00551 0.00195
56 57 58
56 3PX 0.00082
57 3PY 0.00037 0.00039
58 3PZ -0.00031 -0.00018 0.00027
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05893
2 2S -0.02101 0.27894
3 3S -0.01919 0.14092 0.11378
4 4PX 0.00000 0.00000 0.00000 0.36077
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36077
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.08950 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08950
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.00017 -0.00063 0.00000 0.00000
16 2S -0.00017 0.00426 0.00914 0.00000 0.00000
17 3S -0.00063 0.00914 0.01417 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00018 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00018
20 4PZ -0.00122 0.02560 0.02293 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00110 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00110
23 5PZ -0.00278 0.03024 0.02817 0.00000 0.00000
24 6D 0 -0.00053 0.00506 0.00189 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00316 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00316
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00352 0.04519 0.03527 0.00000 0.11436
30 2S -0.00054 0.00760 0.00494 0.00000 0.02670
31 3PX 0.00000 0.00000 0.00000 0.00245 0.00000
32 3PY -0.00087 0.00644 0.00232 0.00000 0.00502
33 3PZ -0.00012 0.00097 0.00041 0.00000 0.00230
34 4 H 1S -0.00352 0.04519 0.03527 0.08577 0.02859
35 2S -0.00054 0.00760 0.00494 0.02003 0.00668
36 3PX -0.00065 0.00483 0.00174 0.00166 0.00272
37 3PY -0.00022 0.00161 0.00058 0.00272 0.00038
38 3PZ -0.00012 0.00097 0.00041 0.00172 0.00057
39 5 H 1S -0.00352 0.04519 0.03527 0.08577 0.02859
40 2S -0.00054 0.00760 0.00494 0.02003 0.00668
41 3PX -0.00065 0.00483 0.00174 0.00166 0.00272
42 3PY -0.00022 0.00161 0.00058 0.00272 0.00038
43 3PZ -0.00012 0.00097 0.00041 0.00172 0.00057
44 6 H 1S 0.00000 -0.00038 -0.00170 0.00000 -0.00031
45 2S 0.00011 -0.00169 -0.00308 0.00000 -0.00209
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 -0.00001 -0.00003 0.00000 0.00001
48 3PZ 0.00000 0.00003 0.00014 0.00000 -0.00002
49 7 H 1S 0.00000 -0.00038 -0.00170 -0.00023 -0.00008
50 2S 0.00011 -0.00169 -0.00308 -0.00157 -0.00052
51 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00000
52 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000
53 3PZ 0.00000 0.00003 0.00014 -0.00001 0.00000
54 8 H 1S 0.00000 -0.00038 -0.00170 -0.00023 -0.00008
55 2S 0.00011 -0.00169 -0.00308 -0.00157 -0.00052
56 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00000
57 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000
58 3PZ 0.00000 0.00003 0.00014 -0.00001 0.00000
6 7 8 9 10
6 4PZ 0.36407
7 5PX 0.00000 0.07896
8 5PY 0.00000 0.00000 0.07896
9 5PZ 0.09153 0.00000 0.00000 0.08176
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00247
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00122 0.00000 0.00000 -0.00278 -0.00053
16 2S 0.02560 0.00000 0.00000 0.03024 0.00506
17 3S 0.02293 0.00000 0.00000 0.02817 0.00189
18 4PX 0.00000 -0.00110 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00110 0.00000 0.00000
20 4PZ 0.07987 0.00000 0.00000 0.02846 0.00629
21 5PX 0.00000 -0.00316 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00316 0.00000 0.00000
23 5PZ 0.02846 0.00000 0.00000 0.00975 -0.00001
24 6D 0 0.00629 0.00000 0.00000 -0.00001 0.00031
25 6D+1 0.00000 0.00177 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00177 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.01622 0.00000 0.07724 0.01141 0.00087
30 2S 0.00377 0.00000 0.03217 0.00460 0.00008
31 3PX 0.00000 0.00152 0.00000 0.00000 0.00000
32 3PY 0.00223 0.00000 -0.00014 0.00054 -0.00003
33 3PZ 0.00070 0.00000 0.00053 0.00059 -0.00012
34 4 H 1S 0.01622 0.05793 0.01931 0.01141 0.00087
35 2S 0.00377 0.02413 0.00804 0.00460 0.00008
36 3PX 0.00167 -0.00035 0.00063 0.00041 -0.00002
37 3PY 0.00056 0.00063 0.00048 0.00014 -0.00001
38 3PZ 0.00070 0.00040 0.00013 0.00059 -0.00012
39 5 H 1S 0.01622 0.05793 0.01931 0.01141 0.00087
40 2S 0.00377 0.02413 0.00804 0.00460 0.00008
41 3PX 0.00167 -0.00035 0.00063 0.00041 -0.00002
42 3PY 0.00056 0.00063 0.00048 0.00014 -0.00001
43 3PZ 0.00070 0.00040 0.00013 0.00059 -0.00012
44 6 H 1S -0.00086 0.00000 -0.00207 -0.00419 0.00008
45 2S -0.00361 0.00000 -0.00437 -0.00678 -0.00011
46 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000
47 3PY -0.00002 0.00000 0.00000 -0.00009 0.00002
48 3PZ 0.00021 0.00000 -0.00007 0.00048 0.00003
49 7 H 1S -0.00086 -0.00155 -0.00052 -0.00419 0.00008
50 2S -0.00361 -0.00328 -0.00109 -0.00678 -0.00011
51 3PX -0.00002 -0.00001 0.00000 -0.00007 0.00001
52 3PY -0.00001 0.00000 -0.00002 -0.00002 0.00000
53 3PZ 0.00021 -0.00006 -0.00002 0.00048 0.00003
54 8 H 1S -0.00086 -0.00155 -0.00052 -0.00419 0.00008
55 2S -0.00361 -0.00328 -0.00109 -0.00678 -0.00011
56 3PX -0.00002 -0.00001 0.00000 -0.00007 0.00001
57 3PY -0.00001 0.00000 -0.00002 -0.00002 0.00000
58 3PZ 0.00021 -0.00006 -0.00002 0.00048 0.00003
11 12 13 14 15
11 6D+1 0.00144
12 6D-1 0.00000 0.00144
13 6D+2 0.00000 0.00000 0.00105
14 6D-2 0.00000 0.00000 0.00000 0.00105
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.05893
16 2S 0.00000 0.00000 0.00000 0.00000 -0.02101
17 3S 0.00000 0.00000 0.00000 0.00000 -0.01919
18 4PX 0.00316 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00316 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00177 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00177 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 -0.00051 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00051 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00004 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000
29 3 H 1S 0.00000 0.00332 0.00511 0.00000 0.00000
30 2S 0.00000 0.00035 0.00046 0.00000 0.00011
31 3PX 0.00008 0.00000 0.00000 -0.00025 0.00000
32 3PY 0.00000 0.00012 0.00005 0.00000 0.00000
33 3PZ 0.00000 -0.00013 0.00011 0.00000 0.00000
34 4 H 1S 0.00249 0.00083 0.00128 0.00384 0.00000
35 2S 0.00026 0.00009 0.00011 0.00034 0.00011
36 3PX 0.00004 0.00007 -0.00009 0.00007 0.00000
37 3PY 0.00007 0.00002 -0.00008 -0.00009 0.00000
38 3PZ -0.00010 -0.00003 0.00003 0.00008 0.00000
39 5 H 1S 0.00249 0.00083 0.00128 0.00384 0.00000
40 2S 0.00026 0.00009 0.00011 0.00034 0.00011
41 3PX 0.00004 0.00007 -0.00009 0.00007 0.00000
42 3PY 0.00007 0.00002 -0.00008 -0.00009 0.00000
43 3PZ -0.00010 -0.00003 0.00003 0.00008 0.00000
44 6 H 1S 0.00000 0.00063 0.00005 0.00000 -0.00352
45 2S 0.00000 0.00052 0.00006 0.00000 -0.00054
46 3PX 0.00001 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00001 0.00000 0.00000 -0.00087
48 3PZ 0.00000 0.00003 0.00000 0.00000 -0.00012
49 7 H 1S 0.00048 0.00016 0.00001 0.00004 -0.00352
50 2S 0.00039 0.00013 0.00001 0.00004 -0.00054
51 3PX 0.00000 0.00001 0.00000 0.00000 -0.00065
52 3PY 0.00001 0.00000 0.00000 0.00000 -0.00022
53 3PZ 0.00002 0.00001 0.00000 0.00000 -0.00012
54 8 H 1S 0.00048 0.00016 0.00001 0.00004 -0.00352
55 2S 0.00039 0.00013 0.00001 0.00004 -0.00054
56 3PX 0.00000 0.00001 0.00000 0.00000 -0.00065
57 3PY 0.00001 0.00000 0.00000 0.00000 -0.00022
58 3PZ 0.00002 0.00001 0.00000 0.00000 -0.00012
16 17 18 19 20
16 2S 0.27894
17 3S 0.14092 0.11378
18 4PX 0.00000 0.00000 0.36077
19 4PY 0.00000 0.00000 0.00000 0.36077
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.36407
21 5PX 0.00000 0.00000 0.08950 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.08950 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.09153
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00038 -0.00170 0.00000 -0.00031 -0.00086
30 2S -0.00169 -0.00308 0.00000 -0.00209 -0.00361
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY -0.00001 -0.00003 0.00000 0.00001 -0.00002
33 3PZ 0.00003 0.00014 0.00000 -0.00002 0.00021
34 4 H 1S -0.00038 -0.00170 -0.00023 -0.00008 -0.00086
35 2S -0.00169 -0.00308 -0.00157 -0.00052 -0.00361
36 3PX -0.00001 -0.00003 0.00000 0.00000 -0.00002
37 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00001
38 3PZ 0.00003 0.00014 -0.00001 0.00000 0.00021
39 5 H 1S -0.00038 -0.00170 -0.00023 -0.00008 -0.00086
40 2S -0.00169 -0.00308 -0.00157 -0.00052 -0.00361
41 3PX -0.00001 -0.00003 0.00000 0.00000 -0.00002
42 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00001
43 3PZ 0.00003 0.00014 -0.00001 0.00000 0.00021
44 6 H 1S 0.04519 0.03527 0.00000 0.11436 0.01622
45 2S 0.00760 0.00494 0.00000 0.02670 0.00377
46 3PX 0.00000 0.00000 0.00245 0.00000 0.00000
47 3PY 0.00644 0.00232 0.00000 0.00502 0.00223
48 3PZ 0.00097 0.00041 0.00000 0.00230 0.00070
49 7 H 1S 0.04519 0.03527 0.08577 0.02859 0.01622
50 2S 0.00760 0.00494 0.02003 0.00668 0.00377
51 3PX 0.00483 0.00174 0.00166 0.00272 0.00167
52 3PY 0.00161 0.00058 0.00272 0.00038 0.00056
53 3PZ 0.00097 0.00041 0.00172 0.00057 0.00070
54 8 H 1S 0.04519 0.03527 0.08577 0.02859 0.01622
55 2S 0.00760 0.00494 0.02003 0.00668 0.00377
56 3PX 0.00483 0.00174 0.00166 0.00272 0.00167
57 3PY 0.00161 0.00058 0.00272 0.00038 0.00056
58 3PZ 0.00097 0.00041 0.00172 0.00057 0.00070
21 22 23 24 25
21 5PX 0.07896
22 5PY 0.00000 0.07896
23 5PZ 0.00000 0.00000 0.08176
24 6D 0 0.00000 0.00000 0.00000 0.00247
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00144
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 -0.00207 -0.00419 0.00008 0.00000
30 2S 0.00000 -0.00437 -0.00678 -0.00011 0.00000
31 3PX -0.00003 0.00000 0.00000 0.00000 0.00001
32 3PY 0.00000 0.00000 -0.00009 0.00002 0.00000
33 3PZ 0.00000 -0.00007 0.00048 0.00003 0.00000
34 4 H 1S -0.00155 -0.00052 -0.00419 0.00008 0.00048
35 2S -0.00328 -0.00109 -0.00678 -0.00011 0.00039
36 3PX -0.00001 0.00000 -0.00007 0.00001 0.00000
37 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00001
38 3PZ -0.00006 -0.00002 0.00048 0.00003 0.00002
39 5 H 1S -0.00155 -0.00052 -0.00419 0.00008 0.00048
40 2S -0.00328 -0.00109 -0.00678 -0.00011 0.00039
41 3PX -0.00001 0.00000 -0.00007 0.00001 0.00000
42 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00001
43 3PZ -0.00006 -0.00002 0.00048 0.00003 0.00002
44 6 H 1S 0.00000 0.07724 0.01141 0.00087 0.00000
45 2S 0.00000 0.03217 0.00460 0.00008 0.00000
46 3PX 0.00152 0.00000 0.00000 0.00000 0.00008
47 3PY 0.00000 -0.00014 0.00054 -0.00003 0.00000
48 3PZ 0.00000 0.00053 0.00059 -0.00012 0.00000
49 7 H 1S 0.05793 0.01931 0.01141 0.00087 0.00249
50 2S 0.02413 0.00804 0.00460 0.00008 0.00026
51 3PX -0.00035 0.00063 0.00041 -0.00002 0.00004
52 3PY 0.00063 0.00048 0.00014 -0.00001 0.00007
53 3PZ 0.00040 0.00013 0.00059 -0.00012 -0.00010
54 8 H 1S 0.05793 0.01931 0.01141 0.00087 0.00249
55 2S 0.02413 0.00804 0.00460 0.00008 0.00026
56 3PX -0.00035 0.00063 0.00041 -0.00002 0.00004
57 3PY 0.00063 0.00048 0.00014 -0.00001 0.00007
58 3PZ 0.00040 0.00013 0.00059 -0.00012 -0.00010
26 27 28 29 30
26 6D-1 0.00144
27 6D+2 0.00000 0.00105
28 6D-2 0.00000 0.00000 0.00105
29 3 H 1S 0.00063 0.00005 0.00000 0.37867
30 2S 0.00052 0.00006 0.00000 0.10012 0.06430
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000
34 4 H 1S 0.00016 0.00001 0.00004 -0.00200 -0.00849
35 2S 0.00013 0.00001 0.00004 -0.00849 -0.01030
36 3PX 0.00001 0.00000 0.00000 0.00002 -0.00016
37 3PY 0.00000 0.00000 0.00000 0.00070 0.00040
38 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000
39 5 H 1S 0.00016 0.00001 0.00004 -0.00200 -0.00849
40 2S 0.00013 0.00001 0.00004 -0.00849 -0.01030
41 3PX 0.00001 0.00000 0.00000 0.00002 -0.00016
42 3PY 0.00000 0.00000 0.00000 0.00070 0.00040
43 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000
44 6 H 1S 0.00332 0.00511 0.00000 0.00001 0.00121
45 2S 0.00035 0.00046 0.00000 0.00121 0.00428
46 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000
47 3PY 0.00012 0.00005 0.00000 0.00000 0.00002
48 3PZ -0.00013 0.00011 0.00000 0.00000 0.00001
49 7 H 1S 0.00083 0.00128 0.00384 -0.00009 -0.00117
50 2S 0.00009 0.00011 0.00034 -0.00117 -0.00255
51 3PX 0.00007 -0.00009 0.00007 0.00000 -0.00002
52 3PY 0.00002 -0.00008 -0.00009 0.00000 -0.00001
53 3PZ -0.00003 0.00003 0.00008 -0.00001 -0.00009
54 8 H 1S 0.00083 0.00128 0.00384 -0.00009 -0.00117
55 2S 0.00009 0.00011 0.00034 -0.00117 -0.00255
56 3PX 0.00007 -0.00009 0.00007 0.00000 -0.00002
57 3PY 0.00002 -0.00008 -0.00009 0.00000 -0.00001
58 3PZ -0.00003 0.00003 0.00008 -0.00001 -0.00009
31 32 33 34 35
31 3PX 0.00035
32 3PY 0.00000 0.00206
33 3PZ 0.00000 0.00000 0.00055
34 4 H 1S 0.00034 0.00037 0.00000 0.37867
35 2S 0.00028 -0.00004 0.00000 0.10012 0.06430
36 3PX 0.00000 0.00004 0.00000 0.00000 0.00000
37 3PY 0.00002 0.00008 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5 H 1S 0.00034 0.00037 0.00000 -0.00200 -0.00849
40 2S 0.00028 -0.00004 0.00000 -0.00849 -0.01030
41 3PX 0.00000 0.00004 0.00000 0.00071 0.00024
42 3PY 0.00002 0.00008 0.00000 0.00000 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 6 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00117
45 2S 0.00000 0.00002 0.00001 -0.00117 -0.00255
46 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003
47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009
49 7 H 1S 0.00000 0.00000 -0.00001 -0.00009 -0.00117
50 2S -0.00003 0.00000 -0.00009 -0.00117 -0.00255
51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003
53 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009
54 8 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00121
55 2S -0.00003 0.00000 -0.00009 0.00121 0.00428
56 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
57 3PY 0.00000 0.00000 0.00000 0.00000 0.00001
58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001
36 37 38 39 40
36 3PX 0.00163
37 3PY 0.00000 0.00078
38 3PZ 0.00000 0.00000 0.00055
39 5 H 1S 0.00071 0.00000 0.00000 0.37867
40 2S 0.00024 0.00000 0.00000 0.10012 0.06430
41 3PX 0.00015 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 6 H 1S 0.00000 0.00000 -0.00001 -0.00009 -0.00117
45 2S -0.00002 -0.00001 -0.00009 -0.00117 -0.00255
46 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003
47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009
49 7 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00121
50 2S 0.00000 -0.00003 -0.00009 0.00121 0.00428
51 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
52 3PY 0.00000 0.00000 0.00000 0.00000 0.00001
53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001
54 8 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00117
55 2S 0.00002 0.00001 0.00001 -0.00117 -0.00255
56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
57 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003
58 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009
41 42 43 44 45
41 3PX 0.00163
42 3PY 0.00000 0.00078
43 3PZ 0.00000 0.00000 0.00055
44 6 H 1S 0.00000 0.00000 -0.00001 0.37867
45 2S -0.00002 -0.00001 -0.00009 0.10012 0.06430
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 7 H 1S 0.00000 0.00000 0.00000 -0.00200 -0.00849
50 2S 0.00002 0.00001 0.00001 -0.00849 -0.01030
51 3PX 0.00000 0.00000 0.00000 0.00002 -0.00016
52 3PY 0.00000 0.00000 0.00000 0.00070 0.00040
53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8 H 1S 0.00000 0.00000 -0.00001 -0.00200 -0.00849
55 2S 0.00000 -0.00003 -0.00009 -0.00849 -0.01030
56 3PX 0.00000 0.00000 0.00000 0.00002 -0.00016
57 3PY 0.00000 0.00000 0.00000 0.00070 0.00040
58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 3PX 0.00035
47 3PY 0.00000 0.00206
48 3PZ 0.00000 0.00000 0.00055
49 7 H 1S 0.00034 0.00037 0.00000 0.37867
50 2S 0.00028 -0.00004 0.00000 0.10012 0.06430
51 3PX 0.00000 0.00004 0.00000 0.00000 0.00000
52 3PY 0.00002 0.00008 0.00000 0.00000 0.00000
53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8 H 1S 0.00034 0.00037 0.00000 -0.00200 -0.00849
55 2S 0.00028 -0.00004 0.00000 -0.00849 -0.01030
56 3PX 0.00000 0.00004 0.00000 0.00071 0.00024
57 3PY 0.00002 0.00008 0.00000 0.00000 0.00000
58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3PX 0.00163
52 3PY 0.00000 0.00078
53 3PZ 0.00000 0.00000 0.00055
54 8 H 1S 0.00071 0.00000 0.00000 0.37867
55 2S 0.00024 0.00000 0.00000 0.10012 0.06430
56 3PX 0.00015 0.00000 0.00000 0.00000 0.00000
57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58
56 3PX 0.00163
57 3PY 0.00000 0.00078
58 3PZ 0.00000 0.00000 0.00055
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99857 0.99929 0.99929 0.00000
2 2S 0.64745 0.32373 0.32373 0.00000
3 3S 0.42595 0.21298 0.21298 0.00000
4 4PX 0.67515 0.33757 0.33757 0.00000
5 4PY 0.67515 0.33757 0.33757 0.00000
6 4PZ 0.67341 0.33671 0.33671 0.00000
7 5PX 0.32313 0.16156 0.16156 0.00000
8 5PY 0.32313 0.16156 0.16156 0.00000
9 5PZ 0.28681 0.14340 0.14340 0.00000
10 6D 0 0.01797 0.00898 0.00898 0.00000
11 6D+1 0.01327 0.00664 0.00664 0.00000
12 6D-1 0.01327 0.00664 0.00664 0.00000
13 6D+2 0.00948 0.00474 0.00474 0.00000
14 6D-2 0.00948 0.00474 0.00474 0.00000
15 2 C 1S 1.99857 0.99929 0.99929 0.00000
16 2S 0.64745 0.32373 0.32373 0.00000
17 3S 0.42595 0.21298 0.21298 0.00000
18 4PX 0.67515 0.33757 0.33757 0.00000
19 4PY 0.67515 0.33757 0.33757 0.00000
20 4PZ 0.67341 0.33671 0.33671 0.00000
21 5PX 0.32313 0.16156 0.16156 0.00000
22 5PY 0.32313 0.16156 0.16156 0.00000
23 5PZ 0.28681 0.14340 0.14340 0.00000
24 6D 0 0.01797 0.00898 0.00898 0.00000
25 6D+1 0.01327 0.00664 0.00664 0.00000
26 6D-1 0.01327 0.00664 0.00664 0.00000
27 6D+2 0.00948 0.00474 0.00474 0.00000
28 6D-2 0.00948 0.00474 0.00474 0.00000
29 3 H 1S 0.75466 0.37733 0.37733 0.00000
30 2S 0.18426 0.09213 0.09213 0.00000
31 3PX 0.00536 0.00268 0.00268 0.00000
32 3PY 0.01856 0.00928 0.00928 0.00000
33 3PZ 0.00641 0.00321 0.00321 0.00000
34 4 H 1S 0.75466 0.37733 0.37733 0.00000
35 2S 0.18426 0.09213 0.09213 0.00000
36 3PX 0.01526 0.00763 0.00763 0.00000
37 3PY 0.00866 0.00433 0.00433 0.00000
38 3PZ 0.00641 0.00321 0.00321 0.00000
39 5 H 1S 0.75466 0.37733 0.37733 0.00000
40 2S 0.18426 0.09213 0.09213 0.00000
41 3PX 0.01526 0.00763 0.00763 0.00000
42 3PY 0.00866 0.00433 0.00433 0.00000
43 3PZ 0.00641 0.00321 0.00321 0.00000
44 6 H 1S 0.75466 0.37733 0.37733 0.00000
45 2S 0.18426 0.09213 0.09213 0.00000
46 3PX 0.00536 0.00268 0.00268 0.00000
47 3PY 0.01856 0.00928 0.00928 0.00000
48 3PZ 0.00641 0.00321 0.00321 0.00000
49 7 H 1S 0.75466 0.37733 0.37733 0.00000
50 2S 0.18426 0.09213 0.09213 0.00000
51 3PX 0.01526 0.00763 0.00763 0.00000
52 3PY 0.00866 0.00433 0.00433 0.00000
53 3PZ 0.00641 0.00321 0.00321 0.00000
54 8 H 1S 0.75466 0.37733 0.37733 0.00000
55 2S 0.18426 0.09213 0.09213 0.00000
56 3PX 0.01526 0.00763 0.00763 0.00000
57 3PY 0.00866 0.00433 0.00433 0.00000
58 3PZ 0.00641 0.00321 0.00321 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.526884 0.421682 0.410314 0.410314 0.410314 -0.029097
2 C 0.421682 4.526884 -0.029097 -0.029097 -0.029097 0.410314
3 H 0.410314 -0.029097 0.646171 -0.027215 -0.027215 0.006794
4 H 0.410314 -0.029097 -0.027215 0.646171 -0.027215 -0.005245
5 H 0.410314 -0.029097 -0.027215 -0.027215 0.646171 -0.005245
6 H -0.029097 0.410314 0.006794 -0.005245 -0.005245 0.646171
7 H -0.029097 0.410314 -0.005245 -0.005245 0.006794 -0.027215
8 H -0.029097 0.410314 -0.005245 0.006794 -0.005245 -0.027215
7 8
1 C -0.029097 -0.029097
2 C 0.410314 0.410314
3 H -0.005245 -0.005245
4 H -0.005245 0.006794
5 H 0.006794 -0.005245
6 H -0.027215 -0.027215
7 H 0.646171 -0.027215
8 H -0.027215 0.646171
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8
1 C 0.000000 0.000000
2 C 0.000000 0.000000
3 H 0.000000 0.000000
4 H 0.000000 0.000000
5 H 0.000000 0.000000
6 H 0.000000 0.000000
7 H 0.000000 0.000000
8 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.092216 0.000000
2 C -0.092216 0.000000
3 H 0.030739 0.000000
4 H 0.030739 0.000000
5 H 0.030739 0.000000
6 H 0.030739 0.000000
7 H 0.030739 0.000000
8 H 0.030739 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
2 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 110.1839
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.9290 YY= -14.9290 ZZ= -15.6034
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.2248 YY= 0.2248 ZZ= -0.4496
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -29.2479 YYYY= -29.2479 ZZZZ= -94.6795 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2699 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.7493 XXZZ= -19.6303 YYZZ= -19.6303
XXYZ= -1.2699 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.214222410300D+01 E-N=-2.679078266667D+02 KE= 7.907514686800D+01
Symmetry AG KE= 3.901641256076D+01
Symmetry BG KE= 2.025801368248D+00
Symmetry AU KE= 1.757642513969D+00
Symmetry BU KE= 3.627529042502D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -11.220238 16.024516
2 (A2U)--O -11.219657 16.029672
3 (A1G)--O -1.015997 1.278569
4 (A2U)--O -0.840645 1.229152
5 (EU)--O -0.593532 0.878821
6 (EU)--O -0.593532 0.878821
7 (A1G)--O -0.508284 1.192221
8 (EG)--O -0.484453 1.012901
9 (EG)--O -0.484453 1.012901
10 (A1G)--V 0.186378 0.585029
11 (A2U)--V 0.234986 0.712469
12 (EU)--V 0.254871 0.579855
13 (EU)--V 0.254871 0.579855
14 (EG)--V 0.285635 0.575227
15 (EG)--V 0.285635 0.575227
16 (A2U)--V 0.397503 1.013654
17 (EU)--V 0.590416 1.216330
18 (EU)--V 0.590416 1.216330
19 (A1G)--V 0.609212 1.287519
20 (EG)--V 0.691752 1.219698
21 (EG)--V 0.691752 1.219698
22 (A2U)--V 0.843751 2.502553
23 (EU)--V 0.891223 2.021793
24 (EU)--V 0.891223 2.021793
25 (EG)--V 0.893543 2.160213
26 (EG)--V 0.893543 2.160213
27 (A1G)--V 0.915049 2.181937
28 (A2U)--V 0.954250 2.249901
29 (EU)--V 1.126330 1.652760
30 (EU)--V 1.126330 1.652760
31 (A1G)--V 1.226684 1.900891
32 (EG)--V 1.460874 1.911006
33 (EG)--V 1.460874 1.911006
34 (A2U)--V 1.559934 2.148964
35 (A1U)--V 1.692286 2.041444
36 (A2G)--V 1.700950 2.049702
37 (A1G)--V 1.875170 2.658100
38 (EG)--V 1.880638 2.453770
39 (EG)--V 1.880638 2.453770
40 (EU)--V 1.928490 2.393507
41 (EU)--V 1.928490 2.393507
42 (EU)--V 1.949607 2.425201
43 (EU)--V 1.949607 2.425201
44 (A2U)--V 1.958648 2.874324
45 (EG)--V 2.084211 2.571191
46 (EG)--V 2.084211 2.571191
47 (A2U)--V 2.325358 3.125054
48 (A1G)--V 2.330687 2.810443
49 (EU)--V 2.444949 3.070522
50 (EU)--V 2.444949 3.070522
51 (EG)--V 2.544872 3.466394
52 (EG)--V 2.544872 3.466394
53 (A2U)--V 2.751401 4.187966
54 (A1G)--V 2.764856 4.130216
55 (EG)--V 2.877701 3.992895
56 (EG)--V 2.877701 3.992895
57 (EU)--V 2.941880 4.518475
58 (EU)--V 2.941880 4.518475
Total kinetic energy from orbitals= 7.907514686800D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 C(13) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 H(1) 0.00000 0.00000 0.00000 0.00000
7 H(1) 0.00000 0.00000 0.00000 0.00000
8 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
7 Atom 0.000000 0.000000 0.000000
8 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
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
7 Atom 0.000000 0.000000 0.000000
8 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 C(13) 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 C(13) 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 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
4 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
5 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
6 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
7 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
8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H6\LOOS\25-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.53003633\H,1,1
.09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H,1,1.09
484731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,180.,0\H
,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.3741399,6,-1
20.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2349063\MP2=-79.537
2367\MP3=-79.5695698\PUHF=-79.2349063\PMP2-0=-79.5372367\MP4SDQ=-79.57
37416\CCSD=-79.5743165\CCSD(T)=-79.5826273\RMSD=6.730e-09\PG=D03D [C3(
C1.C1),3SGD(H2)]\\@
NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN.
--DICKENS
Job cpu time: 0 days 0 hours 1 minutes 21.5 seconds.
File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:46:37 2019.
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