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srDFT_G2/G09/Large_core/Molecules/vtz/HF.out
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2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=HF.inp
Output=HF.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192854.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192855.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 03:45:48 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
F
H 1 R
Variables:
R 0.91946
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 19 1
AtmWgt= 18.9984033 1.0078250
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.6288670 2.7928460
AtZNuc= 9.0000000 1.0000000
Leave Link 101 at Wed Mar 27 03:45:49 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 9 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.919458
---------------------------------------------------------------------
Stoichiometry FH
Framework group C*V[C*(HF)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.091946
2 1 0 0.000000 0.000000 -0.827512
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053
Leave Link 202 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 34 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841
0.1950000000D+05 0.5190024441D-03
0.2923000000D+04 0.4015781354D-02
0.6645000000D+03 0.2067746110D-01
0.1875000000D+03 0.8086901703D-01
0.6062000000D+02 0.2358075463D+00
0.2142000000D+02 0.4425823060D+00
0.7950000000D+01 0.3569628672D+00
Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841
0.6645000000D+03 -0.3735980873D-04
0.1875000000D+03 -0.1277472297D-02
0.6062000000D+02 -0.1082201399D-01
0.2142000000D+02 -0.7004820894D-01
0.7950000000D+01 -0.1697466078D+00
0.8815000000D+00 0.1073026608D+01
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841
0.2257000000D+01 0.1000000000D+01
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841
0.3041000000D+00 0.1000000000D+01
Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.173752367841
0.4388000000D+02 0.4190462069D-01
0.9926000000D+01 0.2626978417D+00
0.2930000000D+01 0.7977593735D+00
Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.173752367841
0.9132000000D+00 0.1000000000D+01
Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.173752367841
0.2672000000D+00 0.1000000000D+01
Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.173752367841
0.3107000000D+01 0.1000000000D+01
Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.173752367841
0.8550000000D+00 0.1000000000D+01
Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.173752367841
0.1917000000D+01 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.563771310569
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.563771310569
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.563771310569
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.563771310569
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.563771310569
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.563771310569
0.1057000000D+01 0.1000000000D+01
There are 24 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
There are 20 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 10 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
44 basis functions, 69 primitive gaussians, 50 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1797855257 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 44 RedAO= T EigKep= 7.59D-03 NBF= 20 4 10 10
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
Leave Link 302 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+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= -100.055663281210
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI)
(PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 03:45:49 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=2475875.
IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649
LenX= 33266649 LenY= 33263708
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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -100.024099493520
DIIS: error= 4.74D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -100.024099493520 IErMin= 1 ErrMin= 4.74D-02
ErrMax= 4.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01
IDIUse=3 WtCom= 5.26D-01 WtEn= 4.74D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.718 Goal= None Shift= 0.000
GapD= 0.718 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.56D-03 MaxDP=3.10D-02 OVMax= 7.09D-02
Cycle 2 Pass 1 IDiag 1:
E= -100.048284083561 Delta-E= -0.024184590041 Rises=F Damp=F
DIIS: error= 2.40D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -100.048284083561 IErMin= 2 ErrMin= 2.40D-02
ErrMax= 2.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-02 BMatP= 1.29D-01
IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01
Coeff-Com: 0.223D+00 0.777D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.169D+00 0.831D+00
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=1.37D-03 MaxDP=1.83D-02 DE=-2.42D-02 OVMax= 2.92D-02
Cycle 3 Pass 1 IDiag 1:
E= -100.056744848660 Delta-E= -0.008460765100 Rises=F Damp=F
DIIS: error= 8.08D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -100.056744848660 IErMin= 3 ErrMin= 8.08D-03
ErrMax= 8.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-03 BMatP= 2.05D-02
IDIUse=3 WtCom= 9.19D-01 WtEn= 8.08D-02
Coeff-Com: -0.245D-01 0.233D+00 0.792D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.225D-01 0.214D+00 0.808D+00
Gap= 0.783 Goal= None Shift= 0.000
RMSDP=3.52D-04 MaxDP=4.03D-03 DE=-8.46D-03 OVMax= 1.04D-02
Cycle 4 Pass 1 IDiag 1:
E= -100.057877870696 Delta-E= -0.001133022035 Rises=F Damp=F
DIIS: error= 5.54D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -100.057877870696 IErMin= 4 ErrMin= 5.54D-04
ErrMax= 5.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 2.37D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03
Coeff-Com: 0.517D-02-0.787D-01-0.191D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.515D-02-0.783D-01-0.190D+00 0.126D+01
Gap= 0.785 Goal= None Shift= 0.000
RMSDP=5.66D-05 MaxDP=6.25D-04 DE=-1.13D-03 OVMax= 1.52D-03
Cycle 5 Pass 1 IDiag 1:
E= -100.057890197419 Delta-E= -0.000012326724 Rises=F Damp=F
DIIS: error= 1.13D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -100.057890197419 IErMin= 5 ErrMin= 1.13D-04
ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 1.13D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
Coeff-Com: 0.751D-03-0.386D-02-0.150D-01-0.159D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.750D-03-0.385D-02-0.150D-01-0.158D+00 0.118D+01
Gap= 0.785 Goal= None Shift= 0.000
RMSDP=1.24D-05 MaxDP=1.19D-04 DE=-1.23D-05 OVMax= 4.57D-04
Cycle 6 Pass 1 IDiag 1:
E= -100.057890876282 Delta-E= -0.000000678863 Rises=F Damp=F
DIIS: error= 2.47D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -100.057890876282 IErMin= 6 ErrMin= 2.47D-05
ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 3.82D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.271D-03 0.322D-02 0.868D-02-0.205D-01-0.235D+00 0.124D+01
Coeff: -0.271D-03 0.322D-02 0.868D-02-0.205D-01-0.235D+00 0.124D+01
Gap= 0.786 Goal= None Shift= 0.000
RMSDP=2.58D-06 MaxDP=2.56D-05 DE=-6.79D-07 OVMax= 9.76D-05
Cycle 7 Pass 1 IDiag 1:
E= -100.057890898860 Delta-E= -0.000000022578 Rises=F Damp=F
DIIS: error= 2.76D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -100.057890898860 IErMin= 7 ErrMin= 2.76D-06
ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-04-0.303D-03-0.858D-03 0.941D-02-0.147D-01-0.996D-01
Coeff-Com: 0.111D+01
Coeff: 0.102D-04-0.303D-03-0.858D-03 0.941D-02-0.147D-01-0.996D-01
Coeff: 0.111D+01
Gap= 0.786 Goal= None Shift= 0.000
RMSDP=2.52D-07 MaxDP=3.09D-06 DE=-2.26D-08 OVMax= 6.39D-06
Cycle 8 Pass 1 IDiag 1:
E= -100.057890899029 Delta-E= -0.000000000168 Rises=F Damp=F
DIIS: error= 2.25D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -100.057890899029 IErMin= 8 ErrMin= 2.25D-07
ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 2.50D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.321D-06 0.360D-04 0.128D-03-0.187D-02 0.423D-02 0.178D-01
Coeff-Com: -0.292D+00 0.127D+01
Coeff: 0.321D-06 0.360D-04 0.128D-03-0.187D-02 0.423D-02 0.178D-01
Coeff: -0.292D+00 0.127D+01
Gap= 0.786 Goal= None Shift= 0.000
RMSDP=4.42D-08 MaxDP=4.90D-07 DE=-1.68D-10 OVMax= 9.14D-07
Cycle 9 Pass 1 IDiag 1:
E= -100.057890899031 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.76D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -100.057890899031 IErMin= 9 ErrMin= 1.76D-08
ErrMax= 1.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-15 BMatP= 1.88D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.180D-06-0.139D-05-0.755D-05 0.160D-03-0.377D-03-0.141D-02
Coeff-Com: 0.285D-01-0.171D+00 0.114D+01
Coeff: -0.180D-06-0.139D-05-0.755D-05 0.160D-03-0.377D-03-0.141D-02
Coeff: 0.285D-01-0.171D+00 0.114D+01
Gap= 0.786 Goal= None Shift= 0.000
RMSDP=5.14D-09 MaxDP=6.21D-08 DE=-2.36D-12 OVMax= 9.99D-08
SCF Done: E(ROHF) = -100.057890899 A.U. after 9 cycles
NFock= 9 Conv=0.51D-08 -V/T= 2.0004
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.000200921245D+02 PE=-2.506452498724D+02 EE= 4.538748132318D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 03:45:50 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+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 9.75D-05
Largest core mixing into a valence orbital is 1.65D-05
Largest valence mixing into a core orbital is 9.75D-05
Largest core mixing into a valence orbital is 1.65D-05
Range of M.O.s used for correlation: 2 44
NBasis= 44 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 43 NOA= 4 NOB= 4 NVA= 39 NVB= 39
Singles contribution to E2= -0.3604028587D-16
Leave Link 801 at Wed Mar 27 03:45:50 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33300334
LASXX= 37527 LTotXX= 37527 LenRXX= 37527
LTotAB= 41282 MaxLAS= 219300 LenRXY= 219300
NonZer= 237360 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 977723
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 4 LenV= 33300334
LASXX= 37527 LTotXX= 37527 LenRXX= 219300
LTotAB= 33942 MaxLAS= 219300 LenRXY= 33942
NonZer= 237360 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 974138
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(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 = 0.6474733843D-02 E2= -0.3470222068D-01
alpha-beta T2 = 0.3590570321D-01 E2= -0.2024883332D+00
beta-beta T2 = 0.6474733843D-02 E2= -0.3470222068D-01
ANorm= 0.1024136305D+01
E2 = -0.2718927745D+00 EUMP2 = -0.10032978367355D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10005789090D+03 E(PMP2)= -0.10032978367D+03
Leave Link 804 at Wed Mar 27 03:45:51 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395.
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= 990 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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.28517114D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.7951677D-02 conv= 1.00D-05.
RLE energy= -0.2692286809
E3= -0.16125585D-03 EROMP3= -0.10032994493D+03
E4(SDQ)= -0.24841137D-02 ROMP4(SDQ)= -0.10033242904D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.26920232 E(Corr)= -100.32709322
NORM(A)= 0.10235663D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3843646D-01 conv= 1.00D-05.
RLE energy= -0.2692356176
DE(Corr)= -0.26923826 E(CORR)= -100.32712916 Delta=-3.59D-05
NORM(A)= 0.10234790D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1926559D-01 conv= 1.00D-05.
RLE energy= -0.2718365850
DE(Corr)= -0.26988327 E(CORR)= -100.32777417 Delta=-6.45D-04
NORM(A)= 0.10240895D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.1742403D-02 conv= 1.00D-05.
RLE energy= -0.2749341552
DE(Corr)= -0.27190683 E(CORR)= -100.32979773 Delta=-2.02D-03
NORM(A)= 0.10254913D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.5522399D-02 conv= 1.00D-05.
RLE energy= -0.2739124686
DE(Corr)= -0.27497395 E(CORR)= -100.33286485 Delta=-3.07D-03
NORM(A)= 0.10249824D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.2371872D-03 conv= 1.00D-05.
RLE energy= -0.2740801540
DE(Corr)= -0.27389877 E(CORR)= -100.33178967 Delta= 1.08D-03
NORM(A)= 0.10250702D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.9991321D-05 conv= 1.00D-05.
RLE energy= -0.2740819176
DE(Corr)= -0.27408245 E(CORR)= -100.33197334 Delta=-1.84D-04
NORM(A)= 0.10250709D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.4090873D-05 conv= 1.00D-05.
RLE energy= -0.2740821677
DE(Corr)= -0.27408212 E(CORR)= -100.33197302 Delta= 3.30D-07
NORM(A)= 0.10250711D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.0226750D-06 conv= 1.00D-05.
RLE energy= -0.2740821240
DE(Corr)= -0.27408211 E(CORR)= -100.33197300 Delta= 1.05D-08
NORM(A)= 0.10250712D+01
CI/CC converged in 9 iterations to DelEn= 1.05D-08 Conv= 1.00D-07 ErrA1= 8.02D-06 Conv= 1.00D-05
Largest amplitude= 4.02D-02
Time for triples= 28.43 seconds.
T4(CCSD)= -0.66139617D-02
T5(CCSD)= 0.23620587D-03
CCSD(T)= -0.10033835076D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:48:34 2019, MaxMem= 33554432 cpu: 31.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI)
(PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -26.28634 -1.59343 -0.75937 -0.64298 -0.64298
Alpha virt. eigenvalues -- 0.14259 0.56041 0.81768 0.85102 0.85102
Alpha virt. eigenvalues -- 0.98992 0.98992 1.44093 1.55217 2.22970
Alpha virt. eigenvalues -- 2.22970 2.28792 2.53211 2.53211 3.20477
Alpha virt. eigenvalues -- 3.54084 3.54084 3.85315 3.85315 4.23493
Alpha virt. eigenvalues -- 4.29475 4.29475 5.10964 5.35072 5.35072
Alpha virt. eigenvalues -- 6.25400 7.41069 7.41069 7.59630 7.59630
Alpha virt. eigenvalues -- 8.43074 8.43074 8.49696 8.90862 8.90862
Alpha virt. eigenvalues -- 9.33042 9.33042 9.68585 12.45248
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -26.28634 -1.59343 -0.75937 -0.64298 -0.64298
1 1 F 1S 0.97662 -0.21621 -0.05268 0.00000 0.00000
2 2S -0.00802 0.52713 0.12812 0.00000 0.00000
3 3S 0.04368 0.15674 0.04495 0.00000 0.00000
4 4S 0.00235 0.32904 0.20954 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38205
6 5PY 0.00000 0.00000 0.00000 0.38205 0.00000
7 5PZ -0.00131 -0.03391 0.32250 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.46628
9 6PY 0.00000 0.00000 0.00000 0.46628 0.00000
10 6PZ 0.00126 -0.04855 0.39497 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.35208
12 7PY 0.00000 0.00000 0.00000 0.35208 0.00000
13 7PZ -0.00017 -0.00966 0.23443 0.00000 0.00000
14 8D 0 -0.00001 0.00278 -0.00783 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00356
16 8D-1 0.00000 0.00000 0.00000 -0.00356 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00054 0.00701 -0.02138 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01269
21 9D-1 0.00000 0.00000 0.00000 -0.01269 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00015 -0.00161 0.00398 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00275
26 10F-1 0.00000 0.00000 0.00000 0.00275 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00061 0.08630 -0.16281 0.00000 0.00000
32 2S 0.00065 0.05980 -0.22352 0.00000 0.00000
33 3S -0.00052 0.00605 -0.02165 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.01104
35 4PY 0.00000 0.00000 0.00000 0.01104 0.00000
36 4PZ 0.00067 0.01528 -0.01634 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.03212
38 5PY 0.00000 0.00000 0.00000 0.03212 0.00000
39 5PZ 0.00030 0.01293 -0.02074 0.00000 0.00000
40 6D 0 0.00018 0.00317 -0.00288 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00655
42 6D-1 0.00000 0.00000 0.00000 0.00655 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.14259 0.56041 0.81768 0.85102 0.85102
1 1 F 1S 0.05942 0.02753 0.03461 0.00000 0.00000
2 2S -0.05771 -0.08503 -0.18644 0.00000 0.00000
3 3S -0.03937 -0.01706 -0.01230 0.00000 0.00000
4 4S -0.74250 -0.07611 -3.06249 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.17151 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.17151
7 5PZ 0.10464 0.17323 -0.18183 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.42814 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.42814
10 6PZ 0.14082 0.24747 -0.11677 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.09078 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.09078
13 7PZ 0.30327 0.48607 2.83924 0.00000 0.00000
14 8D 0 0.00017 0.01281 0.03278 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.01368 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01368
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.01276 -0.00980 -0.25044 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00931 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00931
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00255 0.00928 0.01916 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.00209 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00209
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.05714 0.13205 0.02499 0.00000 0.00000
32 2S 0.05891 1.68206 3.46194 0.00000 0.00000
33 3S 1.36566 -1.13109 0.21542 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 -0.08651 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 -0.08651
36 4PZ -0.01289 0.04912 0.04821 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 1.04156 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 1.04156
39 5PZ 0.07821 -0.37605 1.78576 0.00000 0.00000
40 6D 0 0.00941 0.00807 0.14773 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00612 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00612
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.98992 0.98992 1.44093 1.55217 2.22970
1 1 F 1S 0.00000 0.00000 -0.03571 0.01034 0.00000
2 2S 0.00000 0.00000 1.08571 -0.78275 0.00000
3 3S 0.00000 0.00000 0.24770 -0.19774 0.00000
4 4S 0.00000 0.00000 -0.81839 5.46983 0.00000
5 5PX 0.00000 -0.19325 0.00000 0.00000 0.00000
6 5PY -0.19325 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.17657 -0.13003 0.00000
8 6PX 0.00000 -0.58996 0.00000 0.00000 0.00000
9 6PY -0.58996 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.35964 -0.96473 0.00000
11 7PX 0.00000 1.43895 0.00000 0.00000 0.00000
12 7PY 1.43895 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.41260 -1.78659 0.00000
14 8D 0 0.00000 0.00000 0.00645 -0.01638 0.00000
15 8D+1 0.00000 0.01875 0.00000 0.00000 0.00000
16 8D-1 0.01875 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00995
19 9D 0 0.00000 0.00000 -0.09765 0.11437 0.00000
20 9D+1 0.00000 -0.02623 0.00000 0.00000 0.00000
21 9D-1 -0.02623 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.94971
24 10F 0 0.00000 0.00000 0.03558 -0.02688 0.00000
25 10F+1 0.00000 0.00942 0.00000 0.00000 0.00000
26 10F-1 0.00942 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00606
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.08087 -0.10233 0.00000
32 2S 0.00000 0.00000 -0.13198 -3.78617 0.00000
33 3S 0.00000 0.00000 0.20152 -0.78548 0.00000
34 4PX 0.00000 0.03582 0.00000 0.00000 0.00000
35 4PY 0.03582 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.22879 -0.04133 0.00000
37 5PX 0.00000 -0.81995 0.00000 0.00000 0.00000
38 5PY -0.81995 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.96913 -2.79212 0.00000
40 6D 0 0.00000 0.00000 0.07802 -0.25586 0.00000
41 6D+1 0.00000 -0.05882 0.00000 0.00000 0.00000
42 6D-1 -0.05882 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.17300
16 17 18 19 20
V V V V V
Eigenvalues -- 2.22970 2.28792 2.53211 2.53211 3.20477
1 1 F 1S 0.00000 -0.03826 0.00000 0.00000 0.00750
2 2S 0.00000 -0.10817 0.00000 0.00000 -0.20028
3 3S 0.00000 0.09937 0.00000 0.00000 -0.09307
4 4S 0.00000 -4.74215 0.00000 0.00000 2.59807
5 5PX 0.00000 0.00000 0.04484 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.04484 0.00000
7 5PZ 0.00000 -0.07653 0.00000 0.00000 -0.17546
8 6PX 0.00000 0.00000 0.05816 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.05816 0.00000
10 6PZ 0.00000 0.93745 0.00000 0.00000 -0.22420
11 7PX 0.00000 0.00000 -0.40124 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.40124 0.00000
13 7PZ 0.00000 2.45809 0.00000 0.00000 -1.34918
14 8D 0 0.00000 0.01010 0.00000 0.00000 0.01985
15 8D+1 0.00000 0.00000 0.00070 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00070 0.00000
17 8D+2 -0.00995 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -1.01196 0.00000 0.00000 1.11664
20 9D+1 0.00000 0.00000 1.03017 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 1.03017 0.00000
22 9D+2 0.94971 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.10913 0.00000 0.00000 0.02918
25 10F+1 0.00000 0.00000 0.00541 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00541 0.00000
27 10F+2 -0.00606 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -1.11859 0.00000 0.00000 -0.98682
32 2S 0.00000 6.32048 0.00000 0.00000 -1.58759
33 3S 0.00000 -0.46592 0.00000 0.00000 -0.43508
34 4PX 0.00000 0.00000 -0.16561 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 -0.16561 0.00000
36 4PZ 0.00000 0.32020 0.00000 0.00000 0.21961
37 5PX 0.00000 0.00000 0.69225 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.69225 0.00000
39 5PZ 0.00000 2.54878 0.00000 0.00000 -1.35471
40 6D 0 0.00000 0.38913 0.00000 0.00000 -0.33576
41 6D+1 0.00000 0.00000 -0.09860 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 -0.09860 0.00000
43 6D+2 0.17300 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 3.54084 3.54084 3.85315 3.85315 4.23493
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.08328
2 2S 0.00000 0.00000 0.00000 0.00000 -0.49595
3 3S 0.00000 0.00000 0.00000 0.00000 -0.07507
4 4S 0.00000 0.00000 0.00000 0.00000 -1.53757
5 5PX 0.00000 0.00000 -0.12411 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.12411 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.44535
8 6PX 0.00000 0.00000 0.20261 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.20261 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.91306
11 7PX 0.00000 0.00000 0.23754 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.23754 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.26435
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.05943
15 8D+1 0.00000 0.00000 -0.00390 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.00390 0.00000
17 8D+2 -0.00217 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 -0.00217 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.40871
20 9D+1 0.00000 0.00000 -0.00646 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.00646 0.00000
22 9D+2 -0.40524 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 -0.40524 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.06941
25 10F+1 0.00000 0.00000 0.09926 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.09926 0.00000
27 10F+2 -0.04486 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 -0.04486 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.49016
32 2S 0.00000 0.00000 0.00000 0.00000 1.78616
33 3S 0.00000 0.00000 0.00000 0.00000 0.14330
34 4PX 0.00000 0.00000 1.19032 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 1.19032 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 -0.91724
37 5PX 0.00000 0.00000 -0.87640 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 -0.87640 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 1.88080
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.89137
41 6D+1 0.00000 0.00000 -0.41596 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 -0.41596 0.00000
43 6D+2 1.00385 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 1.00385 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 4.29475 4.29475 5.10964 5.35072 5.35072
1 1 F 1S 0.00000 0.00000 0.03580 0.00000 0.00000
2 2S 0.00000 0.00000 -0.82679 0.00000 0.00000
3 3S 0.00000 0.00000 -0.31029 0.00000 0.00000
4 4S 0.00000 0.00000 -2.41430 0.00000 0.00000
5 5PX -0.47666 0.00000 0.00000 0.00000 -1.11530
6 5PY 0.00000 -0.47666 0.00000 -1.11530 0.00000
7 5PZ 0.00000 0.00000 0.54061 0.00000 0.00000
8 6PX 0.11293 0.00000 0.00000 0.00000 1.52086
9 6PY 0.00000 0.11293 0.00000 1.52086 0.00000
10 6PZ 0.00000 0.00000 0.93510 0.00000 0.00000
11 7PX -0.55996 0.00000 0.00000 0.00000 -0.40918
12 7PY 0.00000 -0.55996 0.00000 -0.40918 0.00000
13 7PZ 0.00000 0.00000 1.15390 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.10462 0.00000 0.00000
15 8D+1 -0.03903 0.00000 0.00000 0.00000 0.02295
16 8D-1 0.00000 -0.03903 0.00000 0.02295 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.64328 0.00000 0.00000
20 9D+1 0.93622 0.00000 0.00000 0.00000 -0.43770
21 9D-1 0.00000 0.93622 0.00000 -0.43770 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.18530 0.00000 0.00000
25 10F+1 -0.00166 0.00000 0.00000 0.00000 -0.12015
26 10F-1 0.00000 -0.00166 0.00000 -0.12015 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.01603 0.00000 0.00000
32 2S 0.00000 0.00000 3.19934 0.00000 0.00000
33 3S 0.00000 0.00000 -0.07118 0.00000 0.00000
34 4PX 0.28850 0.00000 0.00000 0.00000 -0.28968
35 4PY 0.00000 0.28850 0.00000 -0.28968 0.00000
36 4PZ 0.00000 0.00000 0.91211 0.00000 0.00000
37 5PX 0.53262 0.00000 0.00000 0.00000 -0.11967
38 5PY 0.00000 0.53262 0.00000 -0.11967 0.00000
39 5PZ 0.00000 0.00000 1.64247 0.00000 0.00000
40 6D 0 0.00000 0.00000 1.43204 0.00000 0.00000
41 6D+1 1.19214 0.00000 0.00000 0.00000 -0.59063
42 6D-1 0.00000 1.19214 0.00000 -0.59063 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 6.25400 7.41069 7.41069 7.59630 7.59630
1 1 F 1S 0.16675 0.00000 0.00000 0.00000 0.00000
2 2S -0.12003 0.00000 0.00000 0.00000 0.00000
3 3S -0.36179 0.00000 0.00000 0.00000 0.00000
4 4S -3.86319 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -1.00118 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 2.65031 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 1.24697 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.07005 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.08444 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.08444
19 9D 0 -1.12181 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.01645 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.01645
24 10F 0 -0.21588 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 1.01441 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 1.01441
29 10F+3 0.00000 0.00000 1.00000 0.00000 0.00000
30 10F-3 0.00000 1.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.49493 0.00000 0.00000 0.00000 0.00000
32 2S 3.94590 0.00000 0.00000 0.00000 0.00000
33 3S 0.02526 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 1.12099 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 2.03786 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.80359 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.24122 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.24122
36 37 38 39 40
V V V V V
Eigenvalues -- 8.43074 8.43074 8.49696 8.90862 8.90862
1 1 F 1S 0.00000 0.00000 -0.46871 0.00000 0.00000
2 2S 0.00000 0.00000 -0.95344 0.00000 0.00000
3 3S 0.00000 0.00000 0.88827 0.00000 0.00000
4 4S 0.00000 0.00000 1.38711 0.00000 0.00000
5 5PX -0.17419 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.17419 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.31451 0.00000 0.00000
8 6PX 0.41500 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.41500 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.90759 0.00000 0.00000
11 7PX 0.03739 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.03739 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.32356 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.39989 0.00000 0.00000
15 8D+1 -0.54245 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.54245 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 1.15891 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.15891
19 9D 0 0.00000 0.00000 0.42139 0.00000 0.00000
20 9D+1 -0.16812 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.16812 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.60111 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.60111
24 10F 0 0.00000 0.00000 -0.92845 0.00000 0.00000
25 10F+1 0.96537 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.96537 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.08869 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.08869
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.71570 0.00000 0.00000
32 2S 0.00000 0.00000 -0.60722 0.00000 0.00000
33 3S 0.00000 0.00000 -0.15734 0.00000 0.00000
34 4PX -0.42713 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.42713 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.77810 0.00000 0.00000
37 5PX -0.07225 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 -0.07225 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.15099 0.00000 0.00000
40 6D 0 0.00000 0.00000 -0.18748 0.00000 0.00000
41 6D+1 -0.56763 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.56763 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.10040 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.10040
41 42 43 44
V V V V
Eigenvalues -- 9.33042 9.33042 9.68585 12.45248
1 1 F 1S 0.00000 0.00000 0.00838 1.26204
2 2S 0.00000 0.00000 -0.13693 3.76706
3 3S 0.00000 0.00000 -0.15868 -2.41612
4 4S 0.00000 0.00000 1.42231 0.48603
5 5PX 0.00000 -0.11207 0.00000 0.00000
6 5PY -0.11207 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.27207 0.40769
8 6PX 0.00000 0.30585 0.00000 0.00000
9 6PY 0.30585 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.55780 -2.01670
11 7PX 0.00000 0.22504 0.00000 0.00000
12 7PY 0.22504 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.78974 -0.48390
14 8D 0 0.00000 0.00000 -1.13636 0.22764
15 8D+1 0.00000 1.06088 0.00000 0.00000
16 8D-1 1.06088 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 1.18072 0.83901
20 9D+1 0.00000 -1.01529 0.00000 0.00000
21 9D-1 -1.01529 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.50086 -0.54356
25 10F+1 0.00000 0.61554 0.00000 0.00000
26 10F-1 0.61554 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.66977 -0.68413
32 2S 0.00000 0.00000 -1.13868 -2.37384
33 3S 0.00000 0.00000 -0.03331 0.40519
34 4PX 0.00000 -0.31682 0.00000 0.00000
35 4PY -0.31682 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.39484 -1.36812
37 5PX 0.00000 -0.36631 0.00000 0.00000
38 5PY -0.36631 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.36663 -1.14731
40 6D 0 0.00000 0.00000 0.13484 -0.94722
41 6D+1 0.00000 -0.49204 0.00000 0.00000
42 6D-1 -0.49204 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.00331
2 2S -0.12855 0.29434
3 3S 0.00640 0.08803 0.02850
4 4S -0.07988 0.20028 0.06110 0.15218
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14596
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01093 0.02345 0.00912 0.05642 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17814
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00907 0.02500 0.01020 0.06679 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13451
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01042 0.02495 0.00902 0.04594 0.00000
14 8D 0 -0.00020 0.00046 0.00008 -0.00073 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00136
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00091 0.00096 0.00011 -0.00217 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00485
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00029 -0.00034 -0.00007 0.00030 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00105
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00949 0.02463 0.00623 -0.00572 0.00000
32 2S -0.00052 0.00288 -0.00065 -0.02716 0.00000
33 3S -0.00068 0.00042 -0.00005 -0.00255 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00422
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00179 0.00596 0.00169 0.00161 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01227
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ -0.00141 0.00416 0.00111 -0.00009 0.00000
40 6D 0 -0.00036 0.00130 0.00037 0.00044 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00250
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.14596
7 5PZ 0.00000 0.10516
8 6PX 0.00000 0.00000 0.21742
9 6PY 0.17814 0.00000 0.00000 0.21742
10 6PZ 0.00000 0.12902 0.00000 0.00000 0.15836
11 7PX 0.00000 0.00000 0.16417 0.00000 0.00000
12 7PY 0.13451 0.00000 0.00000 0.16417 0.00000
13 7PZ 0.00000 0.07593 0.00000 0.00000 0.09306
14 8D 0 0.00000 -0.00262 0.00000 0.00000 -0.00323
15 8D+1 0.00000 0.00000 -0.00166 0.00000 0.00000
16 8D-1 -0.00136 0.00000 0.00000 -0.00166 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00713 0.00000 0.00000 -0.00879
20 9D+1 0.00000 0.00000 -0.00592 0.00000 0.00000
21 9D-1 -0.00485 0.00000 0.00000 -0.00592 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00134 0.00000 0.00000 0.00165
25 10F+1 0.00000 0.00000 0.00128 0.00000 0.00000
26 10F-1 0.00105 0.00000 0.00000 0.00128 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.05543 0.00000 0.00000 -0.06849
32 2S 0.00000 -0.07411 0.00000 0.00000 -0.09118
33 3S 0.00000 -0.00719 0.00000 0.00000 -0.00884
34 4PX 0.00000 0.00000 0.00515 0.00000 0.00000
35 4PY 0.00422 0.00000 0.00000 0.00515 0.00000
36 4PZ 0.00000 -0.00579 0.00000 0.00000 -0.00719
37 5PX 0.00000 0.00000 0.01498 0.00000 0.00000
38 5PY 0.01227 0.00000 0.00000 0.01498 0.00000
39 5PZ 0.00000 -0.00713 0.00000 0.00000 -0.00882
40 6D 0 0.00000 -0.00104 0.00000 0.00000 -0.00129
41 6D+1 0.00000 0.00000 0.00305 0.00000 0.00000
42 6D-1 0.00250 0.00000 0.00000 0.00305 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.12396
12 7PY 0.00000 0.12396
13 7PZ 0.00000 0.00000 0.05505
14 8D 0 0.00000 0.00000 -0.00186 0.00007
15 8D+1 -0.00125 0.00000 0.00000 0.00000 0.00001
16 8D-1 0.00000 -0.00125 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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20 9D+1 -0.00447 0.00000 0.00000 0.00000 0.00005
21 9D-1 0.00000 -0.00447 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00095 -0.00004 0.00000
25 10F+1 0.00097 0.00000 0.00000 0.00000 -0.00001
26 10F-1 0.00000 0.00097 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 H 1S 0.00000 0.00000 -0.03900 0.00152 0.00000
32 2S 0.00000 0.00000 -0.05298 0.00192 0.00000
33 3S 0.00000 0.00000 -0.00513 0.00019 0.00000
34 4PX 0.00389 0.00000 0.00000 0.00000 -0.00004
35 4PY 0.00000 0.00389 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00398 0.00017 0.00000
37 5PX 0.01131 0.00000 0.00000 0.00000 -0.00011
38 5PY 0.00000 0.01131 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00499 0.00020 0.00000
40 6D 0 0.00000 0.00000 -0.00071 0.00003 0.00000
41 6D+1 0.00230 0.00000 0.00000 0.00000 -0.00002
42 6D-1 0.00000 0.00230 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00001
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00051
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00016
21 9D-1 0.00005 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00010 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00003
26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00409 0.00000
32 2S 0.00000 0.00000 0.00000 0.00520 0.00000
33 3S 0.00000 0.00000 0.00000 0.00051 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00014
35 4PY -0.00004 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00046 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00041
38 5PY -0.00011 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00053 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00008 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00016
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00002
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
26 10F-1 -0.00003 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 -0.00079 0.00000
32 2S 0.00000 0.00000 0.00000 -0.00099 0.00000
33 3S 0.00000 0.00000 0.00000 -0.00010 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00003
35 4PY -0.00014 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00009
38 5PY -0.00041 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
42 6D-1 -0.00008 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00001
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00003 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00009 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03395
32 2S 0.04155 0.05354
33 3S 0.00405 0.00520 0.00051
34 4PX 0.00000 0.00000 0.00000 0.00012
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00012
36 4PZ 0.00398 0.00457 0.00045 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00035 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00035
39 5PZ 0.00449 0.00541 0.00053 0.00000 0.00000
40 6D 0 0.00074 0.00083 0.00008 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00007 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00007
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00050
37 5PX 0.00000 0.00103
38 5PY 0.00000 0.00000 0.00103
39 5PZ 0.00054 0.00000 0.00000 0.00060
40 6D 0 0.00010 0.00000 0.00000 0.00010 0.00002
41 6D+1 0.00000 0.00021 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00021 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00004
42 6D-1 0.00000 0.00004
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 F 1S 1.00331
2 2S -0.12855 0.29434
3 3S 0.00640 0.08803 0.02850
4 4S -0.07988 0.20028 0.06110 0.15218
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14596
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01093 0.02345 0.00912 0.05642 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17814
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00907 0.02500 0.01020 0.06679 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13451
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01042 0.02495 0.00902 0.04594 0.00000
14 8D 0 -0.00020 0.00046 0.00008 -0.00073 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00136
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00091 0.00096 0.00011 -0.00217 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00485
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00029 -0.00034 -0.00007 0.00030 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00105
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00949 0.02463 0.00623 -0.00572 0.00000
32 2S -0.00052 0.00288 -0.00065 -0.02716 0.00000
33 3S -0.00068 0.00042 -0.00005 -0.00255 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00422
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00179 0.00596 0.00169 0.00161 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01227
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ -0.00141 0.00416 0.00111 -0.00009 0.00000
40 6D 0 -0.00036 0.00130 0.00037 0.00044 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00250
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.14596
7 5PZ 0.00000 0.10516
8 6PX 0.00000 0.00000 0.21742
9 6PY 0.17814 0.00000 0.00000 0.21742
10 6PZ 0.00000 0.12902 0.00000 0.00000 0.15836
11 7PX 0.00000 0.00000 0.16417 0.00000 0.00000
12 7PY 0.13451 0.00000 0.00000 0.16417 0.00000
13 7PZ 0.00000 0.07593 0.00000 0.00000 0.09306
14 8D 0 0.00000 -0.00262 0.00000 0.00000 -0.00323
15 8D+1 0.00000 0.00000 -0.00166 0.00000 0.00000
16 8D-1 -0.00136 0.00000 0.00000 -0.00166 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00713 0.00000 0.00000 -0.00879
20 9D+1 0.00000 0.00000 -0.00592 0.00000 0.00000
21 9D-1 -0.00485 0.00000 0.00000 -0.00592 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00134 0.00000 0.00000 0.00165
25 10F+1 0.00000 0.00000 0.00128 0.00000 0.00000
26 10F-1 0.00105 0.00000 0.00000 0.00128 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.05543 0.00000 0.00000 -0.06849
32 2S 0.00000 -0.07411 0.00000 0.00000 -0.09118
33 3S 0.00000 -0.00719 0.00000 0.00000 -0.00884
34 4PX 0.00000 0.00000 0.00515 0.00000 0.00000
35 4PY 0.00422 0.00000 0.00000 0.00515 0.00000
36 4PZ 0.00000 -0.00579 0.00000 0.00000 -0.00719
37 5PX 0.00000 0.00000 0.01498 0.00000 0.00000
38 5PY 0.01227 0.00000 0.00000 0.01498 0.00000
39 5PZ 0.00000 -0.00713 0.00000 0.00000 -0.00882
40 6D 0 0.00000 -0.00104 0.00000 0.00000 -0.00129
41 6D+1 0.00000 0.00000 0.00305 0.00000 0.00000
42 6D-1 0.00250 0.00000 0.00000 0.00305 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.12396
12 7PY 0.00000 0.12396
13 7PZ 0.00000 0.00000 0.05505
14 8D 0 0.00000 0.00000 -0.00186 0.00007
15 8D+1 -0.00125 0.00000 0.00000 0.00000 0.00001
16 8D-1 0.00000 -0.00125 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00508 0.00019 0.00000
20 9D+1 -0.00447 0.00000 0.00000 0.00000 0.00005
21 9D-1 0.00000 -0.00447 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00095 -0.00004 0.00000
25 10F+1 0.00097 0.00000 0.00000 0.00000 -0.00001
26 10F-1 0.00000 0.00097 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.03900 0.00152 0.00000
32 2S 0.00000 0.00000 -0.05298 0.00192 0.00000
33 3S 0.00000 0.00000 -0.00513 0.00019 0.00000
34 4PX 0.00389 0.00000 0.00000 0.00000 -0.00004
35 4PY 0.00000 0.00389 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00398 0.00017 0.00000
37 5PX 0.01131 0.00000 0.00000 0.00000 -0.00011
38 5PY 0.00000 0.01131 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00499 0.00020 0.00000
40 6D 0 0.00000 0.00000 -0.00071 0.00003 0.00000
41 6D+1 0.00230 0.00000 0.00000 0.00000 -0.00002
42 6D-1 0.00000 0.00230 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00001
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00051
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00016
21 9D-1 0.00005 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00010 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00003
26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00409 0.00000
32 2S 0.00000 0.00000 0.00000 0.00520 0.00000
33 3S 0.00000 0.00000 0.00000 0.00051 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00014
35 4PY -0.00004 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00046 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00041
38 5PY -0.00011 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00053 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00008 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00016
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00002
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
26 10F-1 -0.00003 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 -0.00079 0.00000
32 2S 0.00000 0.00000 0.00000 -0.00099 0.00000
33 3S 0.00000 0.00000 0.00000 -0.00010 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00003
35 4PY -0.00014 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00009
38 5PY -0.00041 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
42 6D-1 -0.00008 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00001
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00003 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00009 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03395
32 2S 0.04155 0.05354
33 3S 0.00405 0.00520 0.00051
34 4PX 0.00000 0.00000 0.00000 0.00012
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00012
36 4PZ 0.00398 0.00457 0.00045 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00035 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00035
39 5PZ 0.00449 0.00541 0.00053 0.00000 0.00000
40 6D 0 0.00074 0.00083 0.00008 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00007 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00007
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00050
37 5PX 0.00000 0.00103
38 5PY 0.00000 0.00000 0.00103
39 5PZ 0.00054 0.00000 0.00000 0.00060
40 6D 0 0.00010 0.00000 0.00000 0.00010 0.00002
41 6D+1 0.00000 0.00021 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00021 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00004
42 6D-1 0.00000 0.00004
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.00663
2 2S -0.02599 0.58869
3 3S 0.00681 0.13238 0.05699
4 4S -0.02356 0.33166 0.06359 0.30437
5 5PX 0.00000 0.00000 0.00000 0.00000 0.29193
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.21219
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.05310
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00024 0.01022 0.00099 -0.00374 0.00000
32 2S -0.00006 0.00241 -0.00030 -0.03375 0.00000
33 3S -0.00007 0.00031 -0.00002 -0.00327 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00034
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00012 0.00366 0.00060 0.00074 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00250
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ -0.00033 0.00494 0.00090 -0.00010 0.00000
40 6D 0 -0.00008 0.00089 0.00026 0.00012 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00080
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.29193
7 5PZ 0.00000 0.21032
8 6PX 0.00000 0.00000 0.43484
9 6PY 0.21219 0.00000 0.00000 0.43484
10 6PZ 0.00000 0.15368 0.00000 0.00000 0.31671
11 7PX 0.00000 0.00000 0.21041 0.00000 0.00000
12 7PY 0.05310 0.00000 0.00000 0.21041 0.00000
13 7PZ 0.00000 0.02997 0.00000 0.00000 0.11927
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00969 0.00000 0.00000 0.05035
32 2S 0.00000 0.01462 0.00000 0.00000 0.06372
33 3S 0.00000 0.00040 0.00000 0.00000 0.00210
34 4PX 0.00000 0.00000 0.00183 0.00000 0.00000
35 4PY 0.00034 0.00000 0.00000 0.00183 0.00000
36 4PZ 0.00000 0.00228 0.00000 0.00000 0.00598
37 5PX 0.00000 0.00000 0.01054 0.00000 0.00000
38 5PY 0.00250 0.00000 0.00000 0.01054 0.00000
39 5PZ 0.00000 0.00157 0.00000 0.00000 0.00400
40 6D 0 0.00000 0.00053 0.00000 0.00000 0.00054
41 6D+1 0.00000 0.00000 0.00229 0.00000 0.00000
42 6D-1 0.00080 0.00000 0.00000 0.00229 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.24792
12 7PY 0.00000 0.24792
13 7PZ 0.00000 0.00000 0.11010
14 8D 0 0.00000 0.00000 0.00000 0.00014
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00019 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.03822 0.00028 0.00000
32 2S 0.00000 0.00000 0.06664 0.00014 0.00000
33 3S 0.00000 0.00000 0.00347 0.00000 0.00000
34 4PX 0.00181 0.00000 0.00000 0.00000 0.00001
35 4PY 0.00000 0.00181 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00066 0.00006 0.00000
37 5PX 0.01343 0.00000 0.00000 0.00000 0.00002
38 5PY 0.00000 0.01343 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00026 0.00000 0.00000
40 6D 0 0.00000 0.00000 -0.00013 0.00001 0.00000
41 6D+1 0.00101 0.00000 0.00000 0.00000 0.00001
42 6D-1 0.00000 0.00101 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00003
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00101
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00032
21 9D-1 0.00005 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00351 0.00000
32 2S 0.00000 0.00000 0.00000 0.00196 0.00000
33 3S 0.00000 0.00000 0.00000 0.00003 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00010
35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00024 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00030
38 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00007
42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00032
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00004
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00027 0.00000
32 2S 0.00000 0.00000 0.00000 0.00004 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
35 4PY 0.00010 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
38 5PY 0.00030 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
42 6D-1 0.00007 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00002
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.06791
32 2S 0.05869 0.10707
33 3S 0.00302 0.00820 0.00101
34 4PX 0.00000 0.00000 0.00000 0.00024
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00024
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00044 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00044
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00100
37 5PX 0.00000 0.00206
38 5PY 0.00000 0.00000 0.00206
39 5PZ 0.00066 0.00000 0.00000 0.00120
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00004
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00009
42 6D-1 0.00000 0.00009
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.96297 0.98149 0.98149 0.00000
2 2S 1.04918 0.52459 0.52459 0.00000
3 3S 0.26220 0.13110 0.13110 0.00000
4 4S 0.63605 0.31803 0.31803 0.00000
5 5PX 0.56086 0.28043 0.28043 0.00000
6 5PY 0.56086 0.28043 0.28043 0.00000
7 5PZ 0.42306 0.21153 0.21153 0.00000
8 6PX 0.87210 0.43605 0.43605 0.00000
9 6PY 0.87210 0.43605 0.43605 0.00000
10 6PZ 0.71635 0.35818 0.35818 0.00000
11 7PX 0.52768 0.26384 0.26384 0.00000
12 7PY 0.52768 0.26384 0.26384 0.00000
13 7PZ 0.36794 0.18397 0.18397 0.00000
14 8D 0 0.00082 0.00041 0.00041 0.00000
15 8D+1 0.00010 0.00005 0.00005 0.00000
16 8D-1 0.00010 0.00005 0.00005 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00684 0.00342 0.00342 0.00000
20 9D+1 0.00085 0.00042 0.00042 0.00000
21 9D-1 0.00085 0.00042 0.00042 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00037 0.00019 0.00019 0.00000
25 10F+1 0.00005 0.00003 0.00003 0.00000
26 10F-1 0.00005 0.00003 0.00003 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.23918 0.11959 0.11959 0.00000
32 2S 0.28939 0.14469 0.14469 0.00000
33 3S 0.01520 0.00760 0.00760 0.00000
34 4PX 0.00479 0.00239 0.00239 0.00000
35 4PY 0.00479 0.00239 0.00239 0.00000
36 4PZ 0.01579 0.00789 0.00789 0.00000
37 5PX 0.02930 0.01465 0.01465 0.00000
38 5PY 0.02930 0.01465 0.01465 0.00000
39 5PZ 0.01247 0.00623 0.00623 0.00000
40 6D 0 0.00218 0.00109 0.00109 0.00000
41 6D+1 0.00427 0.00214 0.00214 0.00000
42 6D-1 0.00427 0.00214 0.00214 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 F 9.024083 0.325000
2 H 0.325000 0.325917
Atomic-Atomic Spin Densities.
1 2
1 F 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 F -0.349083 0.000000
2 H 0.349083 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 F 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 13.5248
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.9458 Tot= 1.9458
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.5483 YY= -5.5483 ZZ= -3.4403
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7027 YY= -0.7027 ZZ= 1.4053
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9848 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1497 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1497 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.2865 YYYY= -3.2865 ZZZZ= -2.8301 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.0955 XXZZ= -1.2914 YYZZ= -1.2914
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.179785525706D+00 E-N=-2.506452497540D+02 KE= 1.000200921245D+02
Symmetry A1 KE= 8.743268703859D+01
Symmetry A2 KE= 1.515652150734D-51
Symmetry B1 KE= 6.293702542959D+00
Symmetry B2 KE= 6.293702542959D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -26.286343 37.241826
2 O -1.593432 3.751594
3 O -0.759372 2.722924
4 O -0.642976 3.146851
5 O -0.642976 3.146851
6 V 0.142590 0.657598
7 V 0.560409 1.588771
8 V 0.817676 1.548972
9 V 0.851017 1.635334
10 V 0.851017 1.635334
11 V 0.989923 1.850545
12 V 0.989923 1.850545
13 V 1.440927 3.435289
14 V 1.552167 2.768727
15 V 2.229696 2.918897
16 V 2.229696 2.918897
17 V 2.287924 3.250653
18 V 2.532114 3.320170
19 V 2.532114 3.320170
20 V 3.204768 4.472195
21 V 3.540835 3.921610
22 V 3.540835 3.921610
23 V 3.853148 4.546524
24 V 3.853148 4.546524
25 V 4.234928 5.895916
26 V 4.294749 6.022613
27 V 4.294749 6.022613
28 V 5.109641 8.106548
29 V 5.350715 10.938864
30 V 5.350715 10.938864
31 V 6.253999 11.195361
32 V 7.410689 8.626500
33 V 7.410689 8.626500
34 V 7.596304 8.863612
35 V 7.596304 8.863612
36 V 8.430736 10.449669
37 V 8.430736 10.449669
38 V 8.496958 14.013808
39 V 8.908621 12.444870
40 V 8.908621 12.444870
41 V 9.330421 12.315393
42 V 9.330421 12.315393
43 V 9.685849 13.028902
44 V 12.452481 32.741255
Total kinetic energy from orbitals= 1.000200921245D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 03:48:34 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F1H1\LOOS\27-Mar-2019\0\\
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\H,1,0.91945793\\Versi
on=ES64L-G09RevD.01\State=1-SG\HF=-100.0578909\MP2=-100.3297837\MP3=-1
00.3299449\PUHF=-100.0578909\PMP2-0=-100.3297837\MP4SDQ=-100.332429\CC
SD=-100.331973\CCSD(T)=-100.3383508\RMSD=5.137e-09\PG=C*V [C*(H1F1)]\\
@
IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS.
WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE,
YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS.
SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS
TO THE CONVINCED.
-- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA
CHILDREN OF DUNE BY FRANK HERBERT
Job cpu time: 0 days 0 hours 0 minutes 33.2 seconds.
File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:48:34 2019.
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