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srDFT_G2/G09/Molecules/VTZ/OH.out
Pierre-Francois Loos e3dced28a5 CCSD(T)
2019-03-27 11:25:55 +01:00

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Entering Gaussian System, Link 0=g09
Input=OH.inp
Output=OH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193199.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193200.
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 04:51:35 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
O
H 1 ROH
Variables:
ROH 0.97613
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= 16 1
AtmWgt= 15.9949146 1.0078250
NucSpn= 0 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460
AtZNuc= 8.0000000 1.0000000
Leave Link 101 at Wed Mar 27 04:51:35 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 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.976133
---------------------------------------------------------------------
Stoichiometry HO(2)
Framework group C*V[C*(HO)]
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 8 0 0.000000 0.000000 0.108459
2 1 0 0.000000 0.000000 -0.867674
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579
Leave Link 202 at Wed Mar 27 04:51:35 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 O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676
0.1752000000D+01 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676
0.2384000000D+00 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.204958291676
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.204958291676
0.7156000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.204958291676
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.204958291676
0.2314000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.204958291676
0.6450000000D+00 0.1000000000D+01
Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.204958291676
0.1428000000D+01 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.639666333411
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 -1.639666333411
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.639666333411
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.639666333411
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.639666333411
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.639666333411
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 4 beta electrons
nuclear repulsion energy 4.3369257307 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 04:51:35 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 44 RedAO= T EigKep= 8.35D-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 04:51:35 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 04:51:35 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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= -75.3669792057461
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) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI)
(PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG)
(PI) (PI) (SG) (SG)
Leave Link 401 at Wed Mar 27 04:51:36 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= -75.3907303980861
DIIS: error= 4.04D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -75.3907303980861 IErMin= 1 ErrMin= 4.04D-02
ErrMax= 4.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-02 BMatP= 9.63D-02
IDIUse=3 WtCom= 5.96D-01 WtEn= 4.04D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.287 Goal= None Shift= 0.000
GapD= 0.287 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.06D-03 MaxDP=2.69D-02 OVMax= 5.72D-02
Cycle 2 Pass 1 IDiag 1:
E= -75.4024605342150 Delta-E= -0.011730136129 Rises=F Damp=T
DIIS: error= 2.28D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -75.4024605342150 IErMin= 2 ErrMin= 2.28D-02
ErrMax= 2.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-02 BMatP= 9.63D-02
IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-01
Coeff-Com: -0.747D+00 0.175D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.577D+00 0.158D+01
Gap= 0.314 Goal= None Shift= 0.000
RMSDP=1.07D-03 MaxDP=2.79D-02 DE=-1.17D-02 OVMax= 4.09D-02
Cycle 3 Pass 1 IDiag 1:
E= -75.4137597260552 Delta-E= -0.011299191840 Rises=F Damp=F
DIIS: error= 4.41D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -75.4137597260552 IErMin= 3 ErrMin= 4.41D-03
ErrMax= 4.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-04 BMatP= 2.31D-02
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.41D-02
Coeff-Com: -0.213D+00 0.373D+00 0.840D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.203D+00 0.356D+00 0.847D+00
Gap= 0.303 Goal= None Shift= 0.000
RMSDP=2.53D-04 MaxDP=4.49D-03 DE=-1.13D-02 OVMax= 7.53D-03
Cycle 4 Pass 1 IDiag 1:
E= -75.4141732860405 Delta-E= -0.000413559985 Rises=F Damp=F
DIIS: error= 3.89D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -75.4141732860405 IErMin= 4 ErrMin= 3.89D-04
ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-06 BMatP= 6.61D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03
Coeff-Com: 0.262D-01-0.518D-01-0.474D-01 0.107D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.261D-01-0.516D-01-0.472D-01 0.107D+01
Gap= 0.305 Goal= None Shift= 0.000
RMSDP=4.76D-05 MaxDP=7.88D-04 DE=-4.14D-04 OVMax= 1.32D-03
Cycle 5 Pass 1 IDiag 1:
E= -75.4141828955414 Delta-E= -0.000009609501 Rises=F Damp=F
DIIS: error= 1.62D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -75.4141828955414 IErMin= 5 ErrMin= 1.62D-04
ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-07 BMatP= 7.82D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03
Coeff-Com: 0.677D-02-0.114D-01-0.313D-01-0.132D+00 0.117D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.676D-02-0.114D-01-0.312D-01-0.131D+00 0.117D+01
Gap= 0.305 Goal= None Shift= 0.000
RMSDP=1.68D-05 MaxDP=1.91D-04 DE=-9.61D-06 OVMax= 6.12D-04
Cycle 6 Pass 1 IDiag 1:
E= -75.4141839610109 Delta-E= -0.000001065469 Rises=F Damp=F
DIIS: error= 4.22D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -75.4141839610109 IErMin= 6 ErrMin= 4.22D-05
ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 4.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.669D-03-0.128D-02-0.209D-03 0.105D-01-0.236D+00 0.123D+01
Coeff: 0.669D-03-0.128D-02-0.209D-03 0.105D-01-0.236D+00 0.123D+01
Gap= 0.305 Goal= None Shift= 0.000
RMSDP=5.05D-06 MaxDP=5.77D-05 DE=-1.07D-06 OVMax= 1.71D-04
Cycle 7 Pass 1 IDiag 1:
E= -75.4141840311958 Delta-E= -0.000000070185 Rises=F Damp=F
DIIS: error= 8.20D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -75.4141840311958 IErMin= 7 ErrMin= 8.20D-06
ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 3.00D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.279D-03-0.540D-03-0.120D-03 0.126D-01-0.484D-01-0.823D-01
Coeff-Com: 0.112D+01
Coeff: 0.279D-03-0.540D-03-0.120D-03 0.126D-01-0.484D-01-0.823D-01
Coeff: 0.112D+01
Gap= 0.305 Goal= None Shift= 0.000
RMSDP=9.61D-07 MaxDP=1.37D-05 DE=-7.02D-08 OVMax= 2.84D-05
Cycle 8 Pass 1 IDiag 1:
E= -75.4141840337921 Delta-E= -0.000000002596 Rises=F Damp=F
DIIS: error= 1.21D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -75.4141840337921 IErMin= 8 ErrMin= 1.21D-06
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 1.65D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.207D-04 0.427D-04-0.311D-05-0.665D-03 0.916D-02-0.226D-01
Coeff-Com: -0.173D+00 0.119D+01
Coeff: -0.207D-04 0.427D-04-0.311D-05-0.665D-03 0.916D-02-0.226D-01
Coeff: -0.173D+00 0.119D+01
Gap= 0.305 Goal= None Shift= 0.000
RMSDP=1.62D-07 MaxDP=2.81D-06 DE=-2.60D-09 OVMax= 3.63D-06
Cycle 9 Pass 1 IDiag 1:
E= -75.4141840338487 Delta-E= -0.000000000057 Rises=F Damp=F
DIIS: error= 1.70D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -75.4141840338487 IErMin= 9 ErrMin= 1.70D-07
ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-13 BMatP= 3.74D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.553D-05 0.944D-05 0.120D-04-0.925D-04-0.140D-02 0.762D-02
Coeff-Com: 0.239D-01-0.283D+00 0.125D+01
Coeff: -0.553D-05 0.944D-05 0.120D-04-0.925D-04-0.140D-02 0.762D-02
Coeff: 0.239D-01-0.283D+00 0.125D+01
Gap= 0.305 Goal= None Shift= 0.000
RMSDP=2.71D-08 MaxDP=2.74D-07 DE=-5.66D-11 OVMax= 6.23D-07
Cycle 10 Pass 1 IDiag 1:
E= -75.4141840338495 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.09D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -75.4141840338495 IErMin=10 ErrMin= 2.09D-08
ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-15 BMatP= 4.50D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.107D-05 0.207D-05 0.319D-05-0.107D-04 0.207D-03-0.101D-02
Coeff-Com: -0.425D-02 0.464D-01-0.241D+00 0.120D+01
Coeff: -0.107D-05 0.207D-05 0.319D-05-0.107D-04 0.207D-03-0.101D-02
Coeff: -0.425D-02 0.464D-01-0.241D+00 0.120D+01
Gap= 0.305 Goal= None Shift= 0.000
RMSDP=2.79D-09 MaxDP=3.87D-08 DE=-7.39D-13 OVMax= 4.50D-08
SCF Done: E(ROHF) = -75.4141840338 A.U. after 10 cycles
NFock= 10 Conv=0.28D-08 -V/T= 2.0005
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 7.537317119178D+01 PE=-1.880361343956D+02 EE= 3.291185343927D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 04:51:36 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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 1.07D-04
Largest core mixing into a valence orbital is 1.49D-05
Largest valence mixing into a core orbital is 1.25D-04
Largest core mixing into a valence orbital is 3.02D-05
Range of M.O.s used for correlation: 2 44
NBasis= 44 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 43 NOA= 4 NOB= 3 NVA= 39 NVB= 40
Singles contribution to E2= -0.3291791030D-02
Leave Link 801 at Wed Mar 27 04:51:37 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= 2 MOrb= 4 LenV= 33299950
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= 3 LenV= 33299950
LASXX= 28832 LTotXX= 28832 LenRXX= 164475
LTotAB= 26102 MaxLAS= 164475 LenRXY= 26102
NonZer= 178020 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 911473
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.7071156697D-02 E2= -0.3208485021D-01
alpha-beta T2 = 0.3332677884D-01 E2= -0.1546786080D+00
beta-beta T2 = 0.3461275694D-02 E2= -0.1497532986D-01
ANorm= 0.1022238404D+01
E2 = -0.2050305791D+00 EUMP2 = -0.75619214612946D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.75414184034D+02 E(PMP2)= -0.75619214613D+02
Leave Link 804 at Wed Mar 27 04:51:38 2019, MaxMem= 33554432 cpu: 0.7
(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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.15057734D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.8524886D-02 conv= 1.00D-05.
RLE energy= -0.2020092841
E3= -0.11999519D-01 EROMP3= -0.75631214132D+02
E4(SDQ)= -0.10461582D-02 ROMP4(SDQ)= -0.75632260290D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20196271 E(Corr)= -75.616146743
NORM(A)= 0.10214198D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.1356365D-01 conv= 1.00D-05.
RLE energy= -0.2039280139
DE(Corr)= -0.21373887 E(CORR)= -75.627922904 Delta=-1.18D-02
NORM(A)= 0.10218753D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0011071D-01 conv= 1.00D-05.
RLE energy= -0.2096990125
DE(Corr)= -0.21428879 E(CORR)= -75.628472821 Delta=-5.50D-04
NORM(A)= 0.10235500D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.2776436D-02 conv= 1.00D-05.
RLE energy= -0.2212902916
DE(Corr)= -0.21579521 E(CORR)= -75.629979241 Delta=-1.51D-03
NORM(A)= 0.10279720D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.1288337D-02 conv= 1.00D-05.
RLE energy= -0.2174339986
DE(Corr)= -0.21912045 E(CORR)= -75.633304486 Delta=-3.33D-03
NORM(A)= 0.10264425D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.4821471D-03 conv= 1.00D-05.
RLE energy= -0.2183056941
DE(Corr)= -0.21805085 E(CORR)= -75.632234880 Delta= 1.07D-03
NORM(A)= 0.10268061D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.9318011D-04 conv= 1.00D-05.
RLE energy= -0.2183020000
DE(Corr)= -0.21830298 E(CORR)= -75.632487009 Delta=-2.52D-04
NORM(A)= 0.10268055D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.5460829D-04 conv= 1.00D-05.
RLE energy= -0.2183021577
DE(Corr)= -0.21830239 E(CORR)= -75.632486421 Delta= 5.88D-07
NORM(A)= 0.10268047D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.5091104D-05 conv= 1.00D-05.
RLE energy= -0.2183019390
DE(Corr)= -0.21830185 E(CORR)= -75.632485884 Delta= 5.37D-07
NORM(A)= 0.10268049D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.0068162D-05 conv= 1.00D-05.
RLE energy= -0.2183022043
DE(Corr)= -0.21830193 E(CORR)= -75.632485965 Delta=-8.15D-08
NORM(A)= 0.10268051D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.2420506D-06 conv= 1.00D-05.
RLE energy= -0.2183022189
DE(Corr)= -0.21830212 E(CORR)= -75.632486152 Delta=-1.87D-07
NORM(A)= 0.10268052D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.4632855D-06 conv= 1.00D-05.
RLE energy= -0.2183021420
DE(Corr)= -0.21830215 E(CORR)= -75.632486179 Delta=-2.64D-08
NORM(A)= 0.10268052D+01
CI/CC converged in 12 iterations to DelEn=-2.64D-08 Conv= 1.00D-07 ErrA1= 1.46D-06 Conv= 1.00D-05
Largest amplitude= 4.79D-02
Time for triples= 18.84 seconds.
T4(CCSD)= -0.52673343D-02
T5(CCSD)= 0.93607942D-04
CCSD(T)= -0.75637659905D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 04:53:36 2019, MaxMem= 33554432 cpu: 22.0
(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) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI)
(PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG)
(PI) (PI) (SG) (SG)
Unable to determine electronic state: partially filled degenerate orbitals.
Alpha occ. eigenvalues -- -20.62950 -1.37132 -0.67400 -0.64062 -0.55195
Alpha virt. eigenvalues -- 0.14256 0.54566 0.68968 0.71861 0.76420
Alpha virt. eigenvalues -- 0.86360 0.88102 1.08226 1.48459 1.67499
Alpha virt. eigenvalues -- 1.67650 1.99465 2.03739 2.13783 2.76969
Alpha virt. eigenvalues -- 3.47441 3.47446 3.71355 3.74560 3.96056
Alpha virt. eigenvalues -- 3.99406 4.03515 4.38847 4.43543 4.73144
Alpha virt. eigenvalues -- 5.06791 5.51467 5.51473 5.77913 5.77943
Alpha virt. eigenvalues -- 6.65978 6.66084 6.76693 6.82820 6.84352
Alpha virt. eigenvalues -- 7.00671 7.05683 7.49026 10.75234
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.62950 -1.37132 -0.67400 -0.64062 -0.55195
1 1 O 1S 0.97708 -0.20759 -0.06518 0.00000 0.00000
2 2S -0.00847 0.51307 0.17021 0.00000 0.00000
3 3S 0.04315 0.14323 0.05314 0.00000 0.00000
4 4S 0.00154 0.31161 0.26563 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38054
6 5PY 0.00000 0.00000 0.00000 0.36846 0.00000
7 5PZ -0.00165 -0.04652 0.30170 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.48798
9 6PY 0.00000 0.00000 0.00000 0.46013 0.00000
10 6PZ 0.00161 -0.06398 0.36654 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.32806
12 7PY 0.00000 0.00000 0.00000 0.36930 0.00000
13 7PZ 0.00015 -0.01168 0.21945 0.00000 0.00000
14 8D 0 0.00009 0.00477 -0.01014 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00456
16 8D-1 0.00000 0.00000 0.00000 -0.00449 0.00000
17 8D+2 -0.00014 -0.00032 0.00001 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00062 0.01002 -0.02122 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01751
21 9D-1 0.00000 0.00000 0.00000 -0.01540 0.00000
22 9D+2 -0.00016 -0.00229 -0.00014 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00015 -0.00207 0.00255 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00114
26 10F-1 0.00000 0.00000 0.00000 0.00272 0.00000
27 10F+2 0.00001 -0.00025 0.00208 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 0.00676
30 10F-3 0.00000 0.00000 0.00000 0.00316 0.00000
31 2 H 1S 0.00057 0.10155 -0.15577 0.00000 0.00000
32 2S 0.00161 0.09603 -0.26267 0.00000 0.00000
33 3S -0.00049 0.00909 -0.04672 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00868
35 4PY 0.00000 0.00000 0.00000 0.00962 0.00000
36 4PZ 0.00049 0.01482 -0.01476 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.02440
38 5PY 0.00000 0.00000 0.00000 0.03220 0.00000
39 5PZ 0.00084 0.01631 -0.02787 0.00000 0.00000
40 6D 0 0.00005 0.00354 -0.00590 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00401
42 6D-1 0.00000 0.00000 0.00000 0.00509 0.00000
43 6D+2 0.00000 -0.00003 -0.00093 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 -- 0.14256 0.54566 0.68968 0.71861 0.76420
1 1 O 1S 0.06041 0.03330 -0.00423 0.00000 0.00000
2 2S -0.07711 -0.09980 0.16726 0.00000 0.00000
3 3S -0.03581 -0.01330 -0.00870 0.00000 0.00000
4 4S -1.13304 -0.42478 2.56775 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.23710 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.25449
7 5PZ 0.10422 0.14765 0.23906 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.75249 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.76673
10 6PZ 0.20240 0.26103 0.12780 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 1.13340 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 1.09767
13 7PZ 0.55142 0.82169 -2.50333 0.00000 0.00000
14 8D 0 0.00229 0.02002 -0.03143 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00472 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00404
17 8D+2 -0.00095 -0.00017 0.00029 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.05675 -0.04065 0.33239 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 -0.02503 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02222
22 9D+2 -0.00055 -0.00351 0.00131 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00593 0.01644 -0.03061 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00584 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00402
27 10F+2 0.00101 0.00163 0.00147 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 -0.00213 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00219
31 2 H 1S 0.03821 0.12960 0.02067 0.00000 0.00000
32 2S 0.27520 1.95982 -2.44566 0.00000 0.00000
33 3S 1.59218 -0.94821 -0.79859 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 -0.02072 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 -0.02295
36 4PZ -0.01147 0.05487 -0.04092 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.12570 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.15609
39 5PZ 0.21879 -0.19352 -1.36865 0.00000 0.00000
40 6D 0 0.02360 0.02073 -0.11165 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 -0.02085 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02007
43 6D+2 0.00037 0.00132 0.00022 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 -- 0.86360 0.88102 1.08226 1.48459 1.67499
1 1 O 1S 0.00000 0.00000 0.05287 0.01055 0.00075
2 2S 0.00000 0.00000 -1.11824 -0.63291 0.00130
3 3S 0.00000 0.00000 -0.28484 -0.15237 -0.00213
4 4S 0.00000 0.00000 4.57371 -1.82268 -0.20059
5 5PX 0.00431 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00957 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.01803 0.20806 0.00369
8 6PX 0.04130 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.05901 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.81310 0.89714 0.05532
11 7PX -0.82554 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.85312 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -1.43614 0.49607 0.09286
14 8D 0 0.00000 0.00000 -0.00571 0.00728 0.00061
15 8D+1 -0.02504 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.02580 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.00471 -0.00154 -0.01498
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.33468 0.14777 -0.04465
20 9D+1 0.00766 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.01027 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.01526 -0.01182 0.98925
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.06542 -0.02870 0.00394
25 10F+1 -0.01624 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.01665 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00034 0.00106 -0.00789
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00018 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.00014 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.05091 0.18692 -0.00423
32 2S 0.00000 0.00000 -2.64890 1.55798 0.20210
33 3S 0.00000 0.00000 -1.10258 0.58995 0.02824
34 4PX -0.09207 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.09044 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.13861 -0.17941 0.00559
37 5PX 1.27282 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 1.26988 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -1.49014 2.14866 0.11066
40 6D 0 0.00000 0.00000 -0.23329 0.03640 0.01218
41 6D+1 0.03946 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.03905 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 -0.00005 0.00220 0.06747
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.67650 1.99465 2.03739 2.13783 2.76969
1 1 O 1S 0.00000 0.00000 0.00000 -0.03065 0.02957
2 2S 0.00000 0.00000 0.00000 -0.48846 0.31751
3 3S 0.00000 0.00000 0.00000 -0.01410 0.05229
4 4S 0.00000 0.00000 0.00000 -4.56523 -0.55033
5 5PX 0.00000 0.01468 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.01414 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.05612 0.27347
8 6PX 0.00000 -0.02771 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.02562 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 1.30642 -0.28047
11 7PX 0.00000 -0.45689 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.45728 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 2.53405 0.33187
14 8D 0 0.00000 0.00000 0.00000 -0.00360 0.00588
15 8D+1 0.00000 -0.01337 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.01290 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.00003 0.00104
18 8D-2 -0.01508 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -1.55103 -0.71751
20 9D+1 0.00000 1.21829 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 1.21520 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.02221 -0.00283
23 9D-2 0.98972 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.13451 -0.12486
25 10F+1 0.00000 -0.01490 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.01410 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.00051 0.00254
28 10F-2 -0.00790 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 -0.00023 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.00022 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 -0.63682 1.32914
32 2S 0.00000 0.00000 0.00000 6.04863 -0.97715
33 3S 0.00000 0.00000 0.00000 0.15059 0.57683
34 4PX 0.00000 -0.07348 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 -0.07674 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.20249 -0.19464
37 5PX 0.00000 0.88615 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.88343 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 2.66836 0.06785
40 6D 0 0.00000 0.00000 0.00000 0.29443 0.01977
41 6D+1 0.00000 0.03621 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.03244 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 -0.00166 -0.00891
44 6D-2 0.06749 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 3.47441 3.47446 3.71355 3.74560 3.96056
1 1 O 1S 0.00000 -0.00058 0.00000 0.00000 0.00000
2 2S 0.00000 0.00608 0.00000 0.00000 0.00000
3 3S 0.00000 0.00326 0.00000 0.00000 0.00000
4 4S 0.00000 0.02205 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.63287 0.00000 -0.73711
6 5PY 0.00000 0.00000 0.00000 -0.61237 0.00000
7 5PZ 0.00000 0.00781 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.60274 0.00000 0.59238
9 6PY 0.00000 0.00000 0.00000 0.58283 0.00000
10 6PZ 0.00000 -0.01905 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.15598 0.00000 -0.62421
12 7PY 0.00000 0.00000 0.00000 -0.14155 0.00000
13 7PZ 0.00000 -0.00595 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.00012 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 -0.05530 0.00000 -0.01193
16 8D-1 0.00000 0.00000 0.00000 -0.05459 0.00000
17 8D+2 0.00000 -0.00593 0.00000 0.00000 0.00000
18 8D-2 -0.00594 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00198 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.26011 0.00000 0.42561
21 9D-1 0.00000 0.00000 0.00000 0.25232 0.00000
22 9D+2 0.00000 -0.29324 0.00000 0.00000 0.00000
23 9D-2 -0.29326 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00035 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.13928 0.00000 -0.14151
26 10F-1 0.00000 0.00000 0.00000 0.14173 0.00000
27 10F+2 0.00000 -0.12237 0.00000 0.00000 0.00000
28 10F-2 -0.12235 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00082 0.00000 0.00486
30 10F-3 0.00000 0.00000 0.00000 0.00078 0.00000
31 2 H 1S 0.00000 0.01064 0.00000 0.00000 0.00000
32 2S 0.00000 -0.03766 0.00000 0.00000 0.00000
33 3S 0.00000 0.00147 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.98233 0.00000 -0.69274
35 4PY 0.00000 0.00000 0.00000 1.00222 0.00000
36 4PZ 0.00000 -0.00285 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 -0.49666 0.00000 0.83893
38 5PY 0.00000 0.00000 0.00000 -0.51817 0.00000
39 5PZ 0.00000 -0.01870 0.00000 0.00000 0.00000
40 6D 0 0.00000 -0.00401 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.19529 0.00000 0.76151
42 6D-1 0.00000 0.00000 0.00000 0.17564 0.00000
43 6D+2 0.00000 0.98797 0.00000 0.00000 0.00000
44 6D-2 0.98804 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 3.99406 4.03515 4.38847 4.43543 4.73144
1 1 O 1S 0.00000 -0.05507 0.00000 0.00000 -0.02884
2 2S 0.00000 -0.49225 0.00000 0.00000 -0.65780
3 3S 0.00000 -0.15222 0.00000 0.00000 -0.18387
4 4S 0.00000 -1.87765 0.00000 0.00000 -0.40808
5 5PX 0.00000 0.00000 -0.74836 0.00000 0.00000
6 5PY -0.73662 0.00000 0.00000 -0.76628 0.00000
7 5PZ 0.00000 -0.59315 0.00000 0.00000 0.86230
8 6PX 0.00000 0.00000 1.26023 0.00000 0.00000
9 6PY 0.57887 0.00000 0.00000 1.28022 0.00000
10 6PZ 0.00000 1.34145 0.00000 0.00000 -0.22820
11 7PX 0.00000 0.00000 -0.15997 0.00000 0.00000
12 7PY -0.62708 0.00000 0.00000 -0.17454 0.00000
13 7PZ 0.00000 0.46363 0.00000 0.00000 0.43009
14 8D 0 0.00000 -0.15444 0.00000 0.00000 0.08459
15 8D+1 0.00000 0.00000 0.09127 0.00000 0.00000
16 8D-1 -0.01580 0.00000 0.00000 0.09068 0.00000
17 8D+2 0.00000 0.00075 0.00000 0.00000 -0.00379
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.02627 0.00000 0.00000 -0.10504
20 9D+1 0.00000 0.00000 -0.69504 0.00000 0.00000
21 9D-1 0.44982 0.00000 0.00000 -0.68993 0.00000
22 9D+2 0.00000 -0.00132 0.00000 0.00000 0.00387
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.10318 0.00000 0.00000 0.40552
25 10F+1 0.00000 0.00000 -0.18306 0.00000 0.00000
26 10F-1 -0.13346 0.00000 0.00000 -0.18132 0.00000
27 10F+2 0.00000 -0.00194 0.00000 0.00000 -0.01676
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.01284 0.00000 0.00000
30 10F-3 0.00481 0.00000 0.00000 0.01342 0.00000
31 2 H 1S 0.00000 -0.14829 0.00000 0.00000 -0.14108
32 2S 0.00000 1.95828 0.00000 0.00000 0.99593
33 3S 0.00000 0.41251 0.00000 0.00000 0.04468
34 4PX 0.00000 0.00000 -0.11140 0.00000 0.00000
35 4PY -0.66183 0.00000 0.00000 -0.12905 0.00000
36 4PZ 0.00000 -0.90551 0.00000 0.00000 0.12376
37 5PX 0.00000 0.00000 -0.48061 0.00000 0.00000
38 5PY 0.83708 0.00000 0.00000 -0.46543 0.00000
39 5PZ 0.00000 2.05683 0.00000 0.00000 0.67313
40 6D 0 0.00000 0.73780 0.00000 0.00000 0.96892
41 6D+1 0.00000 0.00000 -0.99912 0.00000 0.00000
42 6D-1 0.79077 0.00000 0.00000 -0.98430 0.00000
43 6D+2 0.00000 0.00189 0.00000 0.00000 -0.00845
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 5.06791 5.51467 5.51473 5.77913 5.77943
1 1 O 1S 0.22733 0.00000 0.00000 0.00000 -0.01244
2 2S -0.51791 0.00000 0.00000 0.00000 -0.01718
3 3S -0.68238 0.00000 0.00000 0.00000 0.02266
4 4S -3.78737 0.00000 0.00000 0.00000 0.08049
5 5PX 0.00000 0.01208 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.01398 0.00000 0.00000
7 5PZ -0.60742 0.00000 0.00000 0.00000 0.02990
8 6PX 0.00000 -0.02845 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.02741 0.00000 0.00000
10 6PZ 2.83524 0.00000 0.00000 0.00000 -0.07441
11 7PX 0.00000 0.00433 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00566 0.00000 0.00000
13 7PZ 1.35920 0.00000 0.00000 0.00000 -0.02115
14 8D 0 0.21419 0.00000 0.00000 0.00000 -0.00096
15 8D+1 0.00000 -0.00157 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.00159 0.00000 0.00000
17 8D+2 -0.01229 0.00000 0.00000 0.00000 -0.10144
18 8D-2 0.00000 0.00000 0.00000 -0.10169 0.00000
19 9D 0 -1.38243 0.00000 0.00000 0.00000 0.03694
20 9D+1 0.00000 0.01197 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.01201 0.00000 0.00000
22 9D+2 0.00158 0.00000 0.00000 0.00000 -0.03280
23 9D-2 0.00000 0.00000 0.00000 -0.03280 0.00000
24 10F 0 -0.03297 0.00000 0.00000 0.00000 -0.00931
25 10F+1 0.00000 -0.00401 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.00380 0.00000 0.00000
27 10F+2 0.01973 0.00000 0.00000 0.00000 1.01570
28 10F-2 0.00000 0.00000 0.00000 1.01617 0.00000
29 10F+3 0.00000 0.99986 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.99988 0.00000 0.00000
31 2 H 1S 0.29149 0.00000 0.00000 0.00000 -0.02787
32 2S 4.54025 0.00000 0.00000 0.00000 -0.07029
33 3S 0.28507 0.00000 0.00000 0.00000 -0.00710
34 4PX 0.00000 0.00751 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00757 0.00000 0.00000
36 4PZ 1.10125 0.00000 0.00000 0.00000 -0.03613
37 5PX 0.00000 0.00561 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00574 0.00000 0.00000
39 5PZ 2.31572 0.00000 0.00000 0.00000 -0.02612
40 6D 0 1.12644 0.00000 0.00000 0.00000 -0.00391
41 6D+1 0.00000 0.01445 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.01459 0.00000 0.00000
43 6D+2 0.00992 0.00000 0.00000 0.00000 0.36040
44 6D-2 0.00000 0.00000 0.00000 0.36061 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 6.65978 6.66084 6.76693 6.82820 6.84352
1 1 O 1S 0.00733 0.00000 0.00000 0.00000 0.50023
2 2S -0.00956 0.00000 0.00000 0.00000 1.14846
3 3S -0.02206 0.00000 0.00000 0.00000 -0.87608
4 4S -0.01073 0.00000 0.00000 0.00000 -0.67312
5 5PX 0.00000 0.00000 0.12412 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.12541 0.00000
7 5PZ 0.00351 0.00000 0.00000 0.00000 -0.30999
8 6PX 0.00000 0.00000 -0.32390 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.32679 0.00000
10 6PZ 0.02343 0.00000 0.00000 0.00000 0.65830
11 7PX 0.00000 0.00000 0.07564 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.07331 0.00000
13 7PZ -0.00077 0.00000 0.00000 0.00000 0.01523
14 8D 0 -0.02675 0.00000 0.00000 0.00000 -0.35573
15 8D+1 0.00000 0.00000 1.04633 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 1.04154 0.00000
17 8D+2 1.16136 0.00000 0.00000 0.00000 -0.01026
18 8D-2 0.00000 1.16177 0.00000 0.00000 0.00000
19 9D 0 0.00843 0.00000 0.00000 0.00000 -0.42584
20 9D+1 0.00000 0.00000 -0.26900 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.26057 0.00000
22 9D+2 -0.60632 0.00000 0.00000 0.00000 0.00271
23 9D-2 0.00000 -0.60646 0.00000 0.00000 0.00000
24 10F 0 -0.00122 0.00000 0.00000 0.00000 0.96566
25 10F+1 0.00000 0.00000 -0.48298 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 -0.49339 0.00000
27 10F+2 0.10388 0.00000 0.00000 0.00000 0.01541
28 10F-2 0.00000 0.10393 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00229 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 -0.00228 0.00000
31 2 H 1S -0.00494 0.00000 0.00000 0.00000 0.93200
32 2S 0.03022 0.00000 0.00000 0.00000 -0.27878
33 3S -0.00129 0.00000 0.00000 0.00000 0.13434
34 4PX 0.00000 0.00000 0.30554 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.30930 0.00000
36 4PZ 0.01599 0.00000 0.00000 0.00000 0.85022
37 5PX 0.00000 0.00000 -0.05845 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 -0.05344 0.00000
39 5PZ 0.01942 0.00000 0.00000 0.00000 -0.48673
40 6D 0 0.02410 0.00000 0.00000 0.00000 -0.08365
41 6D+1 0.00000 0.00000 0.45732 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.46270 0.00000
43 6D+2 0.10633 0.00000 0.00000 0.00000 0.00481
44 6D-2 0.00000 0.10636 0.00000 0.00000 0.00000
41 42 43 44
V V V V
Eigenvalues -- 7.00671 7.05683 7.49026 10.75234
1 1 O 1S 0.00000 0.00000 -0.13628 1.29384
2 2S 0.00000 0.00000 -0.02206 4.29118
3 3S 0.00000 0.00000 0.46106 -2.39108
4 4S 0.00000 0.00000 -0.79762 1.56271
5 5PX -0.22026 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.21837 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.32323 0.47759
8 6PX 0.62198 0.00000 0.00000 0.00000
9 6PY 0.00000 0.61380 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.31634 -2.89665
11 7PX 0.19452 0.00000 0.00000 0.00000
12 7PY 0.00000 0.19573 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.57069 -1.01630
14 8D 0 0.00000 0.00000 1.13822 0.37011
15 8D+1 0.56206 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.57094 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.02620 0.00157
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -1.07168 1.23115
20 9D+1 -1.07443 0.00000 0.00000 0.00000
21 9D-1 0.00000 -1.07537 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.01407 -0.00148
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.46915 -0.64263
25 10F+1 1.11870 0.00000 0.00000 0.00000
26 10F-1 0.00000 1.11513 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00547 -0.00027
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00522 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00505 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.60748 -0.68716
32 2S 0.00000 0.00000 0.56347 -4.14068
33 3S 0.00000 0.00000 0.08810 0.22478
34 4PX -0.56477 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.56080 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.10724 -1.45035
37 5PX -0.52027 0.00000 0.00000 0.00000
38 5PY 0.00000 -0.51975 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.03900 -2.12721
40 6D 0 0.00000 0.00000 -0.43409 -1.11342
41 6D+1 -0.86103 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.85322 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00341 -0.00004
44 6D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00204
2 2S -0.12588 0.29229
3 3S 0.00896 0.08216 0.02520
4 4S -0.08049 0.20508 0.05881 0.16767
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14481
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01162 0.02750 0.00930 0.06564 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.18570
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00904 0.02955 0.01038 0.07743 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.12484
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01173 0.03136 0.01000 0.05465 0.00000
14 8D 0 -0.00024 0.00072 0.00015 -0.00121 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00173
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00007 -0.00016 -0.00005 -0.00010 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00130 0.00153 0.00028 -0.00252 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00666
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00033 -0.00120 -0.00034 -0.00075 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00041 -0.00063 -0.00015 0.00003 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00044
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00008 0.00023 0.00008 0.00048 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 0.00257
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01037 0.02558 0.00629 -0.00973 0.00000
32 2S -0.00124 0.00455 -0.00014 -0.03985 0.00000
33 3S 0.00068 -0.00329 -0.00120 -0.00958 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00330
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00163 0.00509 0.00136 0.00070 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00929
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ -0.00075 0.00362 0.00089 -0.00232 0.00000
40 6D 0 -0.00030 0.00081 0.00019 -0.00047 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00153
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00007 -0.00017 -0.00005 -0.00026 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.13576
7 5PZ 0.00000 0.09319
8 6PX 0.00000 0.00000 0.23813
9 6PY 0.16954 0.00000 0.00000 0.21172
10 6PZ 0.00000 0.11356 0.00000 0.00000 0.13844
11 7PX 0.00000 0.00000 0.16009 0.00000 0.00000
12 7PY 0.13607 0.00000 0.00000 0.16992 0.00000
13 7PZ 0.00000 0.06675 0.00000 0.00000 0.08118
14 8D 0 0.00000 -0.00328 0.00000 0.00000 -0.00402
15 8D+1 0.00000 0.00000 -0.00222 0.00000 0.00000
16 8D-1 -0.00165 0.00000 0.00000 -0.00207 0.00000
17 8D+2 0.00000 0.00002 0.00000 0.00000 0.00002
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00687 0.00000 0.00000 -0.00842
20 9D+1 0.00000 0.00000 -0.00855 0.00000 0.00000
21 9D-1 -0.00567 0.00000 0.00000 -0.00709 0.00000
22 9D+2 0.00000 0.00006 0.00000 0.00000 0.00009
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00086 0.00000 0.00000 0.00107
25 10F+1 0.00000 0.00000 -0.00056 0.00000 0.00000
26 10F-1 0.00100 0.00000 0.00000 0.00125 0.00000
27 10F+2 0.00000 0.00064 0.00000 0.00000 0.00078
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00330 0.00000 0.00000
30 10F-3 0.00117 0.00000 0.00000 0.00146 0.00000
31 2 H 1S 0.00000 -0.05172 0.00000 0.00000 -0.06359
32 2S 0.00000 -0.08372 0.00000 0.00000 -0.10242
33 3S 0.00000 -0.01452 0.00000 0.00000 -0.01771
34 4PX 0.00000 0.00000 0.00424 0.00000 0.00000
35 4PY 0.00355 0.00000 0.00000 0.00443 0.00000
36 4PZ 0.00000 -0.00514 0.00000 0.00000 -0.00636
37 5PX 0.00000 0.00000 0.01191 0.00000 0.00000
38 5PY 0.01186 0.00000 0.00000 0.01481 0.00000
39 5PZ 0.00000 -0.00917 0.00000 0.00000 -0.01126
40 6D 0 0.00000 -0.00195 0.00000 0.00000 -0.00239
41 6D+1 0.00000 0.00000 0.00196 0.00000 0.00000
42 6D-1 0.00188 0.00000 0.00000 0.00234 0.00000
43 6D+2 0.00000 -0.00028 0.00000 0.00000 -0.00034
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.10762
12 7PY 0.00000 0.13638
13 7PZ 0.00000 0.00000 0.04829
14 8D 0 0.00000 0.00000 -0.00228 0.00013
15 8D+1 -0.00150 0.00000 0.00000 0.00000 0.00002
16 8D-1 0.00000 -0.00166 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00477 0.00026 0.00000
20 9D+1 -0.00574 0.00000 0.00000 0.00000 0.00008
21 9D-1 0.00000 -0.00569 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00058 -0.00004 0.00000
25 10F+1 -0.00038 0.00000 0.00000 0.00000 0.00001
26 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00046 -0.00002 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00222 0.00000 0.00000 0.00000 -0.00003
30 10F-3 0.00000 0.00117 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.03537 0.00206 0.00000
32 2S 0.00000 0.00000 -0.05876 0.00312 0.00000
33 3S 0.00000 0.00000 -0.01036 0.00052 0.00000
34 4PX 0.00285 0.00000 0.00000 0.00000 -0.00004
35 4PY 0.00000 0.00355 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00341 0.00022 0.00000
37 5PX 0.00801 0.00000 0.00000 0.00000 -0.00011
38 5PY 0.00000 0.01189 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00631 0.00036 0.00000
40 6D 0 0.00000 0.00000 -0.00134 0.00008 0.00000
41 6D+1 0.00132 0.00000 0.00000 0.00000 -0.00002
42 6D-1 0.00000 0.00188 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 -0.00020 0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00002
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 0.00055
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00031
21 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.00002 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00007 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.00005 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 -0.00012
30 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.00003 0.00000 0.00432 0.00000
32 2S 0.00000 -0.00003 0.00000 0.00654 0.00000
33 3S 0.00000 0.00000 0.00000 0.00108 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00015
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 -0.00043
38 5PY -0.00014 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00001 0.00000 0.00075 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00016 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00007
42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00024
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00001
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00004 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00001 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 -0.00001
30 10F-3 -0.00005 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.00021 0.00000 -0.00061 0.00000
32 2S 0.00000 -0.00018 0.00000 -0.00087 0.00000
33 3S 0.00000 -0.00001 0.00000 -0.00014 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
35 4PY -0.00015 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00003 0.00000 -0.00007 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003
38 5PY -0.00050 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00003 0.00000 -0.00010 0.00000
40 6D 0 0.00000 -0.00001 0.00000 -0.00002 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00005
30 10F-3 0.00001 0.00000 0.00000 0.00000 0.00001
31 2 H 1S 0.00000 -0.00035 0.00000 0.00000 0.00000
32 2S 0.00000 -0.00057 0.00000 0.00000 0.00000
33 3S 0.00000 -0.00010 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00006 0.00000
35 4PY 0.00003 0.00000 0.00000 0.00000 0.00003
36 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00016 0.00000
38 5PY 0.00009 0.00000 0.00000 0.00000 0.00010
39 5PZ 0.00000 -0.00006 0.00000 0.00000 0.00000
40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00002
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 0.03458
32 2S 0.05067 0.07822
33 3S 0.00820 0.01314 0.00227
34 4PX 0.00000 0.00000 0.00000 0.00008
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00009
36 4PZ 0.00380 0.00530 0.00082 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00021 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00031
39 5PZ 0.00600 0.00889 0.00145 0.00000 0.00000
40 6D 0 0.00128 0.00189 0.00031 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00005
43 6D+2 0.00014 0.00024 0.00004 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00044
37 5PX 0.00000 0.00060
38 5PY 0.00000 0.00000 0.00104
39 5PZ 0.00065 0.00000 0.00000 0.00104
40 6D 0 0.00014 0.00000 0.00000 0.00022 0.00005
41 6D+1 0.00000 0.00010 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00016 0.00000 0.00000
43 6D+2 0.00001 0.00000 0.00000 0.00003 0.00001
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00002
42 6D-1 0.00000 0.00003
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 O 1S 1.00204
2 2S -0.12588 0.29229
3 3S 0.00896 0.08216 0.02520
4 4S -0.08049 0.20508 0.05881 0.16767
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01162 0.02750 0.00930 0.06564 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 -0.00904 0.02955 0.01038 0.07743 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 -0.01173 0.03136 0.01000 0.05465 0.00000
14 8D 0 -0.00024 0.00072 0.00015 -0.00121 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 -0.00007 -0.00016 -0.00005 -0.00010 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00130 0.00153 0.00028 -0.00252 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 0.00033 -0.00120 -0.00034 -0.00075 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00041 -0.00063 -0.00015 0.00003 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 -0.00008 0.00023 0.00008 0.00048 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 -0.01037 0.02558 0.00629 -0.00973 0.00000
32 2S -0.00124 0.00455 -0.00014 -0.03985 0.00000
33 3S 0.00068 -0.00329 -0.00120 -0.00958 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 -0.00163 0.00509 0.00136 0.00070 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 -0.00075 0.00362 0.00089 -0.00232 0.00000
40 6D 0 -0.00030 0.00081 0.00019 -0.00047 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 0.00007 -0.00017 -0.00005 -0.00026 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.13576
7 5PZ 0.00000 0.09319
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.16954 0.00000 0.00000 0.21172
10 6PZ 0.00000 0.11356 0.00000 0.00000 0.13844
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.13607 0.00000 0.00000 0.16992 0.00000
13 7PZ 0.00000 0.06675 0.00000 0.00000 0.08118
14 8D 0 0.00000 -0.00328 0.00000 0.00000 -0.00402
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.00165 0.00000 0.00000 -0.00207 0.00000
17 8D+2 0.00000 0.00002 0.00000 0.00000 0.00002
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00687 0.00000 0.00000 -0.00842
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00567 0.00000 0.00000 -0.00709 0.00000
22 9D+2 0.00000 0.00006 0.00000 0.00000 0.00009
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00086 0.00000 0.00000 0.00107
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00100 0.00000 0.00000 0.00125 0.00000
27 10F+2 0.00000 0.00064 0.00000 0.00000 0.00078
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 0.00117 0.00000 0.00000 0.00146 0.00000
31 2 H 1S 0.00000 -0.05172 0.00000 0.00000 -0.06359
32 2S 0.00000 -0.08372 0.00000 0.00000 -0.10242
33 3S 0.00000 -0.01452 0.00000 0.00000 -0.01771
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00355 0.00000 0.00000 0.00443 0.00000
36 4PZ 0.00000 -0.00514 0.00000 0.00000 -0.00636
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.01186 0.00000 0.00000 0.01481 0.00000
39 5PZ 0.00000 -0.00917 0.00000 0.00000 -0.01126
40 6D 0 0.00000 -0.00195 0.00000 0.00000 -0.00239
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00188 0.00000 0.00000 0.00234 0.00000
43 6D+2 0.00000 -0.00028 0.00000 0.00000 -0.00034
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.13638
13 7PZ 0.00000 0.00000 0.04829
14 8D 0 0.00000 0.00000 -0.00228 0.00013
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.00166 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00477 0.00026 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.00569 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00058 -0.00004 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00046 -0.00002 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 0.00117 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.03537 0.00206 0.00000
32 2S 0.00000 0.00000 -0.05876 0.00312 0.00000
33 3S 0.00000 0.00000 -0.01036 0.00052 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00355 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00341 0.00022 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.01189 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00631 0.00036 0.00000
40 6D 0 0.00000 0.00000 -0.00134 0.00008 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00188 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 -0.00020 0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00002
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 0.00055
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.00002 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00007 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.00005 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 -0.00001 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.00003 0.00000 0.00432 0.00000
32 2S 0.00000 -0.00003 0.00000 0.00654 0.00000
33 3S 0.00000 0.00000 0.00000 0.00108 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00000
38 5PY -0.00014 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00001 0.00000 0.00075 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00016 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 0.00002 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00024
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00001
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00004 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00001 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 -0.00005 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.00021 0.00000 -0.00061 0.00000
32 2S 0.00000 -0.00018 0.00000 -0.00087 0.00000
33 3S 0.00000 -0.00001 0.00000 -0.00014 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00015 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00003 0.00000 -0.00007 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00050 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00003 0.00000 -0.00010 0.00000
40 6D 0 0.00000 -0.00001 0.00000 -0.00002 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00001 0.00000 0.00000 0.00000 0.00001
31 2 H 1S 0.00000 -0.00035 0.00000 0.00000 0.00000
32 2S 0.00000 -0.00057 0.00000 0.00000 0.00000
33 3S 0.00000 -0.00010 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 0.00003
36 4PZ 0.00000 -0.00003 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 0.00010
39 5PZ 0.00000 -0.00006 0.00000 0.00000 0.00000
40 6D 0 0.00000 -0.00001 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 0.00002
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 0.03458
32 2S 0.05067 0.07822
33 3S 0.00820 0.01314 0.00227
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00009
36 4PZ 0.00380 0.00530 0.00082 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 0.00031
39 5PZ 0.00600 0.00889 0.00145 0.00000 0.00000
40 6D 0 0.00128 0.00189 0.00031 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 0.00005
43 6D+2 0.00014 0.00024 0.00004 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00044
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00104
39 5PZ 0.00065 0.00000 0.00000 0.00104
40 6D 0 0.00014 0.00000 0.00000 0.00022 0.00005
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00016 0.00000 0.00000
43 6D+2 0.00001 0.00000 0.00000 0.00003 0.00001
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00000
42 6D-1 0.00000 0.00003
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 O 1S 2.00407
2 2S -0.02583 0.58457
3 3S 0.00950 0.12399 0.05040
4 4S -0.02380 0.34019 0.06156 0.33533
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14481
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 0.11145
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 0.02549
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 -0.00023 0.01076 0.00099 -0.00599 0.00000
32 2S -0.00016 0.00396 -0.00007 -0.04899 0.00000
33 3S 0.00008 -0.00275 -0.00053 -0.01319 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00013
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00009 0.00287 0.00046 0.00026 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00109
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ -0.00019 0.00431 0.00077 -0.00235 0.00000
40 6D 0 -0.00006 0.00047 0.00013 -0.00009 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00025
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 0.27153
7 5PZ 0.00000 0.18638
8 6PX 0.00000 0.00000 0.23813
9 6PY 0.20351 0.00000 0.00000 0.42344
10 6PZ 0.00000 0.13631 0.00000 0.00000 0.27689
11 7PX 0.00000 0.00000 0.10412 0.00000 0.00000
12 7PY 0.05556 0.00000 0.00000 0.22104 0.00000
13 7PZ 0.00000 0.02726 0.00000 0.00000 0.10560
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 0.00975 0.00000 0.00000 0.04876
32 2S 0.00000 0.02065 0.00000 0.00000 0.08337
33 3S 0.00000 0.00112 0.00000 0.00000 0.00551
34 4PX 0.00000 0.00000 0.00073 0.00000 0.00000
35 4PY 0.00029 0.00000 0.00000 0.00153 0.00000
36 4PZ 0.00000 0.00211 0.00000 0.00000 0.00490
37 5PX 0.00000 0.00000 0.00451 0.00000 0.00000
38 5PY 0.00278 0.00000 0.00000 0.01122 0.00000
39 5PZ 0.00000 0.00275 0.00000 0.00000 0.00607
40 6D 0 0.00000 0.00110 0.00000 0.00000 0.00085
41 6D+1 0.00000 0.00000 0.00067 0.00000 0.00000
42 6D-1 0.00061 0.00000 0.00000 0.00160 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 0.10762
12 7PY 0.00000 0.27276
13 7PZ 0.00000 0.00000 0.09659
14 8D 0 0.00000 0.00000 0.00000 0.00025
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
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 0.00027 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004
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 0.03182 0.00050 0.00000
32 2S 0.00000 0.00000 0.07548 0.00035 0.00000
33 3S 0.00000 0.00000 0.00820 0.00001 0.00000
34 4PX 0.00057 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00142 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00036 0.00010 0.00000
37 5PX 0.00449 0.00000 0.00000 0.00000 0.00001
38 5PY 0.00000 0.01334 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00043 0.00001 0.00000
40 6D 0 0.00000 0.00000 -0.00021 0.00003 0.00000
41 6D+1 0.00022 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00063 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 0.00004
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 0.00110
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00031
21 9D-1 0.00007 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 0.00402 0.00000
32 2S 0.00000 0.00000 0.00000 0.00328 0.00000
33 3S 0.00000 0.00000 0.00000 0.00009 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00006
35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00020 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00019
38 5PY 0.00003 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003
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 0.00047
22 9D+2 0.00000 0.00001
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 0.00000
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 0.00027 0.00000
32 2S 0.00000 0.00000 0.00000 0.00007 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 0.00011 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 0.00000
38 5PY 0.00045 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 0.00000
42 6D-1 0.00006 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 0.00001
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00005
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00002
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 0.00002 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 0.06915
32 2S 0.07157 0.15644
33 3S 0.00613 0.02074 0.00453
34 4PX 0.00000 0.00000 0.00000 0.00008
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00019
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00013 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00038
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 0.00088
37 5PX 0.00000 0.00060
38 5PY 0.00000 0.00000 0.00207
39 5PZ 0.00080 0.00000 0.00000 0.00209
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00009
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 0.00002
42 6D-1 0.00000 0.00005
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 O 1S 1.96328 0.98164 0.98164 0.00000
2 2S 1.04254 0.52127 0.52127 0.00000
3 3S 0.24718 0.12359 0.12359 0.00000
4 4S 0.64293 0.32146 0.32146 0.00000
5 5PX 0.28322 0.28322 0.00000 0.28322
6 5PY 0.53428 0.26714 0.26714 0.00000
7 5PZ 0.38740 0.19370 0.19370 0.00000
8 6PX 0.45961 0.45961 0.00000 0.45961
9 6PY 0.86234 0.43117 0.43117 0.00000
10 6PZ 0.66827 0.33414 0.33414 0.00000
11 7PX 0.24252 0.24252 0.00000 0.24252
12 7PY 0.56477 0.28238 0.28238 0.00000
13 7PZ 0.34467 0.17234 0.17234 0.00000
14 8D 0 0.00151 0.00076 0.00076 0.00000
15 8D+1 0.00008 0.00008 0.00000 0.00008
16 8D-1 0.00016 0.00008 0.00008 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 0.00881 0.00440 0.00440 0.00000
20 9D+1 0.00063 0.00063 0.00000 0.00063
21 9D-1 0.00117 0.00058 0.00058 0.00000
22 9D+2 0.00001 0.00001 0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00038 0.00019 0.00019 0.00000
25 10F+1 -0.00001 -0.00001 0.00000 -0.00001
26 10F-1 0.00006 0.00003 0.00003 0.00000
27 10F+2 0.00001 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00005 0.00005 0.00000 0.00005
30 10F-3 0.00002 0.00001 0.00001 0.00000
31 2 H 1S 0.24750 0.12375 0.12375 0.00000
32 2S 0.38671 0.19335 0.19335 0.00000
33 3S 0.02993 0.01496 0.01496 0.00000
34 4PX 0.00170 0.00170 0.00000 0.00170
35 4PY 0.00395 0.00197 0.00197 0.00000
36 4PZ 0.01287 0.00644 0.00644 0.00000
37 5PX 0.01101 0.01101 0.00000 0.01101
38 5PY 0.03029 0.01514 0.01514 0.00000
39 5PZ 0.01367 0.00684 0.00684 0.00000
40 6D 0 0.00230 0.00115 0.00115 0.00000
41 6D+1 0.00119 0.00119 0.00000 0.00119
42 6D-1 0.00298 0.00149 0.00149 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 O 7.947493 0.308409
2 H 0.308409 0.435689
Atomic-Atomic Spin Densities.
1 2
1 O 0.973141 0.012956
2 H 0.012956 0.000948
Mulliken charges and spin densities:
1 2
1 O -0.255902 0.986097
2 H 0.255902 0.013903
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 15.1294
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.7923 Tot= 1.7923
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.3243 YY= -6.5430 ZZ= -4.4141
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.1029 YY= -1.1159 ZZ= 1.0130
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0966 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1683 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.2548 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.4790 YYYY= -5.0096 ZZZZ= -4.8533 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.4147 XXZZ= -1.6549 YYZZ= -1.9351
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.336925730687D+00 E-N=-1.880361344272D+02 KE= 7.537317119178D+01
Symmetry A1 KE= 6.816106295102D+01
Symmetry A2 KE= 2.988052651475D-36
Symmetry B1 KE= 2.494619337918D+00
Symmetry B2 KE= 4.717488902840D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.629503 29.207103
2 O -1.371317 2.778406
3 O -0.674001 2.095022
4 O -0.640622 2.358744
5 O -0.551952 2.494619
6 V 0.142559 0.585680
7 V 0.545655 1.357014
8 V 0.689682 1.464593
9 V 0.718606 1.769844
10 V 0.764197 1.904732
11 V 0.863601 1.099801
12 V 0.881017 1.098347
13 V 1.082256 2.472232
14 V 1.484586 2.670664
15 V 1.674994 2.230050
16 V 1.676498 2.229709
17 V 1.994650 2.569734
18 V 2.037395 2.571180
19 V 2.137831 2.872873
20 V 2.769692 4.199628
21 V 3.474414 3.841983
22 V 3.474463 3.842184
23 V 3.713547 5.775571
24 V 3.745602 5.694430
25 V 3.960564 6.311158
26 V 3.994061 6.312613
27 V 4.035154 5.862586
28 V 4.388469 6.490948
29 V 4.435428 6.569923
30 V 4.731439 7.729402
31 V 5.067913 8.344156
32 V 5.514674 6.425734
33 V 5.514727 6.426082
34 V 5.779128 6.703989
35 V 5.779429 6.707720
36 V 6.659785 9.286622
37 V 6.660845 9.285511
38 V 6.766928 9.168042
39 V 6.828201 9.158760
40 V 6.843521 11.295628
41 V 7.006711 8.331719
42 V 7.056827 8.342359
43 V 7.490259 10.267787
44 V 10.752337 26.294955
Total kinetic energy from orbitals= 7.786779052970D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 3.805957 -1.909198 -1.896759
2 Atom -0.029595 -0.118303 0.147898
--------------------------------------------------------
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 -1.9092 138.148 49.295 46.081 0.0000 1.0000 0.0000
1 O(17) Bbb -1.8968 137.248 48.974 45.781 0.0000 0.0000 1.0000
Bcc 3.8060 -275.396 -98.268 -91.862 1.0000 0.0000 0.0000
Baa -0.1183 -63.121 -22.523 -21.055 0.0000 1.0000 0.0000
2 H(1) Bbb -0.0296 -15.790 -5.634 -5.267 1.0000 0.0000 0.0000
Bcc 0.1479 78.911 28.157 26.322 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 04:53:36 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H1O1(2)\LOOS\27-Mar-2019\
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\O\H,1,0.97613331\\Ve
rsion=ES64L-G09RevD.01\HF=-75.414184\MP2=-75.6192146\MP3=-75.6312141\P
UHF=-75.414184\PMP2-0=-75.6192146\MP4SDQ=-75.6322603\CCSD=-75.6324862\
CCSD(T)=-75.6376599\RMSD=2.786e-09\PG=C*V [C*(H1O1)]\\@
KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT
KING- HOW GOES THE BATTLE
KNIGHT- THE SITUATION IS QUITE FLUID
KING- WHAT DOES *THAT* MEAN
KNIGHT- WE'RE UP THE CREEK
THE WIZARD OF ID
Job cpu time: 0 days 0 hours 0 minutes 24.2 seconds.
File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 04:53:36 2019.
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