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srDFT_G2/G09/Large_core/Molecules/avtz/OH.out

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aug
2019-04-05 09:54:06 +02:00
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/42959/Gau-133007.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133008.
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
5-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 09:03:10 2019, MaxMem= 13421772800 cpu: 1.5
(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 Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 1.3
(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 Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 41 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.204958291676
0.7376000000D-01 0.1000000000D+01
Atom O1 Shell 6 P 3 bf 6 - 8 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 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.204958291676
0.7156000000D+00 0.1000000000D+01
Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.204958291676
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.204958291676
0.5974000000D-01 0.1000000000D+01
Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.204958291676
0.2314000000D+01 0.1000000000D+01
Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.204958291676
0.6450000000D+00 0.1000000000D+01
Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.204958291676
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.204958291676
0.1428000000D+01 0.1000000000D+01
Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.204958291676
0.5000000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 3 bf 47 - 47 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 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.639666333411
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.639666333411
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.639666333411
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.639666333411
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.639666333411
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.639666333411
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.639666333411
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.639666333411
0.2470000000D+00 0.1000000000D+01
There are 37 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
There are 30 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 16 symmetry adapted basis functions of B1 symmetry.
There are 16 symmetry adapted basis functions of B2 symmetry.
69 basis functions, 99 primitive gaussians, 80 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 Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.9
(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= 69 RedAO= T EigKep= 1.02D-03 NBF= 30 7 16 16
NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16
Leave Link 302 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 3.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -75.3693902100686
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI)
(PHI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
(SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI)
(PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA)
(DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
(SG) (SG)
Leave Link 401 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 4.3
(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=4925458.
IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505
LenX= 13420219505 LenY= 13420212664
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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -75.3940632211622
DIIS: error= 3.70D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -75.3940632211622 IErMin= 1 ErrMin= 3.70D-02
ErrMax= 3.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-02 BMatP= 9.75D-02
IDIUse=3 WtCom= 6.30D-01 WtEn= 3.70D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.205 Goal= None Shift= 0.000
GapD= 0.205 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.45D-03 MaxDP=2.63D-02 OVMax= 5.40D-02
Cycle 2 Pass 1 IDiag 1:
E= -75.4050925047970 Delta-E= -0.011029283635 Rises=F Damp=T
DIIS: error= 2.19D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -75.4050925047970 IErMin= 2 ErrMin= 2.19D-02
ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-02 BMatP= 9.75D-02
IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01
Coeff-Com: -0.786D+00 0.179D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.614D+00 0.161D+01
Gap= 0.206 Goal= None Shift= 0.000
RMSDP=9.55D-04 MaxDP=2.45D-02 DE=-1.10D-02 OVMax= 3.91D-02
Cycle 3 Pass 1 IDiag 1:
E= -75.4158786771027 Delta-E= -0.010786172306 Rises=F Damp=F
DIIS: error= 3.76D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -75.4158786771027 IErMin= 3 ErrMin= 3.76D-03
ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-04 BMatP= 2.39D-02
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02
Coeff-Com: -0.235D+00 0.418D+00 0.817D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.226D+00 0.402D+00 0.824D+00
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=3.50D-04 MaxDP=1.19D-02 DE=-1.08D-02 OVMax= 1.43D-02
Cycle 4 Pass 1 IDiag 1:
E= -75.4163656207634 Delta-E= -0.000486943661 Rises=F Damp=F
DIIS: error= 5.25D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -75.4163656207634 IErMin= 4 ErrMin= 5.25D-04
ErrMax= 5.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 7.34D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.25D-03
Coeff-Com: -0.673D-02 0.674D-02 0.421D-01 0.958D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.670D-02 0.671D-02 0.419D-01 0.958D+00
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=1.58D-04 MaxDP=5.56D-03 DE=-4.87D-04 OVMax= 4.29D-03
Cycle 5 Pass 1 IDiag 1:
E= -75.4163785783472 Delta-E= -0.000012957584 Rises=F Damp=F
DIIS: error= 2.56D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -75.4163785783472 IErMin= 5 ErrMin= 2.56D-04
ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.07D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03
Coeff-Com: 0.269D-01-0.493D-01-0.868D-01 0.192D+00 0.917D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.268D-01-0.492D-01-0.866D-01 0.191D+00 0.918D+00
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=7.40D-05 MaxDP=2.44D-03 DE=-1.30D-05 OVMax= 2.08D-03
Cycle 6 Pass 1 IDiag 1:
E= -75.4163818011768 Delta-E= -0.000003222830 Rises=F Damp=F
DIIS: error= 6.38D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -75.4163818011768 IErMin= 6 ErrMin= 6.38D-05
ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.99D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.376D-02-0.662D-02-0.939D-02-0.357D-01 0.167D+00 0.881D+00
Coeff: 0.376D-02-0.662D-02-0.939D-02-0.357D-01 0.167D+00 0.881D+00
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=1.63D-05 MaxDP=6.09D-04 DE=-3.22D-06 OVMax= 7.00D-04
Cycle 7 Pass 1 IDiag 1:
E= -75.4163821425558 Delta-E= -0.000000341379 Rises=F Damp=F
DIIS: error= 3.21D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -75.4163821425558 IErMin= 7 ErrMin= 3.21D-05
ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 2.15D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.942D-03-0.164D-02-0.769D-04-0.161D-01-0.458D-01 0.124D+00
Coeff-Com: 0.939D+00
Coeff: 0.942D-03-0.164D-02-0.769D-04-0.161D-01-0.458D-01 0.124D+00
Coeff: 0.939D+00
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=4.24D-06 MaxDP=1.41D-04 DE=-3.41D-07 OVMax= 2.79D-04
Cycle 8 Pass 1 IDiag 1:
E= -75.4163821971897 Delta-E= -0.000000054634 Rises=F Damp=F
DIIS: error= 1.39D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -75.4163821971897 IErMin= 8 ErrMin= 1.39D-05
ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 3.41D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.236D-03 0.411D-03 0.805D-03 0.301D-02-0.335D-01-0.116D+00
Coeff-Com: 0.249D+00 0.896D+00
Coeff: -0.236D-03 0.411D-03 0.805D-03 0.301D-02-0.335D-01-0.116D+00
Coeff: 0.249D+00 0.896D+00
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=1.92D-06 MaxDP=7.06D-05 DE=-5.46D-08 OVMax= 9.87D-05
Cycle 9 Pass 1 IDiag 1:
E= -75.4163822062008 Delta-E= -0.000000009011 Rises=F Damp=F
DIIS: error= 1.73D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -75.4163822062008 IErMin= 9 ErrMin= 1.73D-06
ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 5.15D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.995D-04 0.185D-03 0.358D-04 0.295D-03 0.322D-02-0.782D-03
Coeff-Com: -0.635D-01-0.260D-01 0.109D+01
Coeff: -0.995D-04 0.185D-03 0.358D-04 0.295D-03 0.322D-02-0.782D-03
Coeff: -0.635D-01-0.260D-01 0.109D+01
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=2.50D-07 MaxDP=8.91D-06 DE=-9.01D-09 OVMax= 7.93D-06
Cycle 10 Pass 1 IDiag 1:
E= -75.4163822064158 Delta-E= -0.000000000215 Rises=F Damp=F
DIIS: error= 3.77D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -75.4163822064158 IErMin=10 ErrMin= 3.77D-07
ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-12 BMatP= 1.23D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.287D-04 0.542D-04 0.564D-04-0.452D-03 0.583D-03 0.668D-02
Coeff-Com: -0.846D-02-0.345D-01-0.727D-01 0.111D+01
Coeff: -0.287D-04 0.542D-04 0.564D-04-0.452D-03 0.583D-03 0.668D-02
Coeff: -0.846D-02-0.345D-01-0.727D-01 0.111D+01
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=3.82D-08 MaxDP=6.70D-07 DE=-2.15D-10 OVMax= 1.54D-06
Cycle 11 Pass 1 IDiag 1:
E= -75.4163822064252 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 1.14D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -75.4163822064252 IErMin=11 ErrMin= 1.14D-07
ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 6.04D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.112D-05 0.194D-05 0.720D-05-0.213D-04-0.196D-03-0.974D-04
Coeff-Com: 0.197D-02 0.621D-02-0.256D-01-0.173D+00 0.119D+01
Coeff: -0.112D-05 0.194D-05 0.720D-05-0.213D-04-0.196D-03-0.974D-04
Coeff: 0.197D-02 0.621D-02-0.256D-01-0.173D+00 0.119D+01
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=1.01D-08 MaxDP=2.57D-07 DE=-9.35D-12 OVMax= 4.29D-07
Cycle 12 Pass 1 IDiag 1:
E= -75.4163822064256 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 6.61D-09 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -75.4163822064256 IErMin=12 ErrMin= 6.61D-09
ErrMax= 6.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-15 BMatP= 2.92D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.110D-06 0.183D-06-0.316D-06 0.368D-05-0.288D-05-0.669D-04
Coeff-Com: -0.220D-04 0.215D-03 0.263D-02-0.348D-02-0.768D-01 0.108D+01
Coeff: -0.110D-06 0.183D-06-0.316D-06 0.368D-05-0.288D-05-0.669D-04
Coeff: -0.220D-04 0.215D-03 0.263D-02-0.348D-02-0.768D-01 0.108D+01
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=8.19D-10 MaxDP=2.57D-08 DE=-3.98D-13 OVMax= 2.24D-08
SCF Done: E(ROHF) = -75.4163822064 A.U. after 12 cycles
NFock= 12 Conv=0.82D-09 -V/T= 2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 7.533339705903D+01 PE=-1.879402955153D+02 EE= 3.285359051916D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 09:03:12 2019, MaxMem= 13421772800 cpu: 15.6
(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= 2.53D-02 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 1.50D-05
Largest valence mixing into a core orbital is 1.25D-04
Largest core mixing into a valence orbital is 3.04D-05
Range of M.O.s used for correlation: 2 69
NBasis= 69 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 68 NOA= 4 NOB= 3 NVA= 64 NVB= 65
**** Warning!!: The largest alpha MO coefficient is 0.13407040D+02
**** Warning!!: The largest beta MO coefficient is 0.13516450D+02
Singles contribution to E2= -0.3367241213D-02
Leave Link 801 at Fri Apr 5 09:03:12 2019, MaxMem= 13421772800 cpu: 7.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 13421462418
LASXX= 152996 LTotXX= 152996 LenRXX= 152996
LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280
NonZer= 931872 LenScr= 1966080 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3000356
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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= 13421462418
LASXX= 116724 LTotXX= 116724 LenRXX= 660960
LTotAB= 109558 MaxLAS= 660960 LenRXY= 109558
NonZer= 698904 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2212310
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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 = 0.7514428459D-02 E2= -0.3283895298D-01
alpha-beta T2 = 0.3512705050D-01 E2= -0.1587222865D+00
beta-beta T2 = 0.3693273062D-02 E2= -0.1535475915D-01
ANorm= 0.1023500229D+01
E2 = -0.2102832398D+00 EUMP2 = -0.75626665446225D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.75416382206D+02 E(PMP2)= -0.75626665446D+02
Leave Link 804 at Fri Apr 5 09:03:13 2019, MaxMem= 13421772800 cpu: 18.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=4865973.
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= 2415 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)= 0.14835502D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.1604701D-02 conv= 1.00D-05.
RLE energy= -0.2069649488
E3= -0.11478208D-01 EROMP3= -0.75638143654D+02
E4(SDQ)= -0.11843546D-02 ROMP4(SDQ)= -0.75639328008D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20691021 E(Corr)= -75.623292415
NORM(A)= 0.10225417D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.2014695D-01 conv= 1.00D-05.
RLE energy= -0.2092255371
DE(Corr)= -0.21817520 E(CORR)= -75.634557410 Delta=-1.13D-02
NORM(A)= 0.10230851D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0205663D-01 conv= 1.00D-05.
RLE energy= -0.2135373381
DE(Corr)= -0.21892219 E(CORR)= -75.635304399 Delta=-7.47D-04
NORM(A)= 0.10244584D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.4370424D-02 conv= 1.00D-05.
RLE energy= -0.2306022147
DE(Corr)= -0.22009396 E(CORR)= -75.636476166 Delta=-1.17D-03
NORM(A)= 0.10323042D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.6456746D-02 conv= 1.00D-05.
RLE energy= -0.2223554289
DE(Corr)= -0.22544633 E(CORR)= -75.641828539 Delta=-5.35D-03
NORM(A)= 0.10281925D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.1398119D-03 conv= 1.00D-05.
RLE energy= -0.2231949332
DE(Corr)= -0.22291537 E(CORR)= -75.639297579 Delta= 2.53D-03
NORM(A)= 0.10286330D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.5709622D-04 conv= 1.00D-05.
RLE energy= -0.2231857997
DE(Corr)= -0.22318913 E(CORR)= -75.639571335 Delta=-2.74D-04
NORM(A)= 0.10286307D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.3247969D-04 conv= 1.00D-05.
RLE energy= -0.2231873955
DE(Corr)= -0.22318895 E(CORR)= -75.639571153 Delta= 1.82D-07
NORM(A)= 0.10286273D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.2729036D-04 conv= 1.00D-05.
RLE energy= -0.2231876486
DE(Corr)= -0.22318697 E(CORR)= -75.639569178 Delta= 1.98D-06
NORM(A)= 0.10286271D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.0436309D-05 conv= 1.00D-05.
RLE energy= -0.2231877050
DE(Corr)= -0.22318756 E(CORR)= -75.639569766 Delta=-5.89D-07
NORM(A)= 0.10286271D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.9066621D-05 conv= 1.00D-05.
RLE energy= -0.2231876596
DE(Corr)= -0.22318759 E(CORR)= -75.639569792 Delta=-2.56D-08
NORM(A)= 0.10286272D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.9214078D-06 conv= 1.00D-05.
RLE energy= -0.2231877285
DE(Corr)= -0.22318771 E(CORR)= -75.639569912 Delta=-1.20D-07
NORM(A)= 0.10286273D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.3854485D-06 conv= 1.00D-05.
RLE energy= -0.2231877226
DE(Corr)= -0.22318771 E(CORR)= -75.639569917 Delta=-4.95D-09
NORM(A)= 0.10286274D+01
CI/CC converged in 13 iterations to DelEn=-4.95D-09 Conv= 1.00D-07 ErrA1= 3.39D-06 Conv= 1.00D-05
Largest amplitude= 2.27D-02
Time for triples= 3156.20 seconds.
T4(CCSD)= -0.61560963D-02
T5(CCSD)= 0.17910744D-03
CCSD(T)= -0.75645546905D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 09:05:41 2019, MaxMem= 13421772800 cpu: 3411.8
(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) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A)
(?A) (?A) (PI) (PI) (PI) (?B) (PI) (?B) (?B) (?B)
(PI) (SG) (PI) (PI) (PI) (SG) (?C) (PHI) (PHI)
(DLTA) (DLTA) (PI) (PI) (?C) (?C) (?C) (?C) (PI)
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
(SG) (PI) (PI) (?D) (PHI) (PHI) (?D) (?D) (DLTA)
(DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG)
Unable to determine electronic state: partially filled degenerate orbitals.
Alpha occ. eigenvalues -- -20.63955 -1.37752 -0.67985 -0.64678 -0.55669
Alpha virt. eigenvalues -- 0.02972 0.13654 0.15324 0.16251 0.18323
Alpha virt. eigenvalues -- 0.26181 0.26825 0.27445 0.42570 0.62740
Alpha virt. eigenvalues -- 0.63775 0.64613 0.71385 0.72715 0.85572
Alpha virt. eigenvalues -- 0.87328 0.88218 0.92845 0.93684 0.93780
Alpha virt. eigenvalues -- 0.98090 0.99814 1.00740 1.49245 1.51016
Alpha virt. eigenvalues -- 1.69832 2.02153 2.04297 2.04298 2.09878
Alpha virt. eigenvalues -- 2.10019 2.25130 2.28622 2.31781 2.31900
Alpha virt. eigenvalues -- 2.45257 2.48142 2.72874 2.76518 3.56691
Alpha virt. eigenvalues -- 4.01943 4.02348 4.02363 4.07648 4.29519
Alpha virt. eigenvalues -- 4.30713 4.62929 5.09397 5.23773 5.27549
Alpha virt. eigenvalues -- 6.13825 6.43384 6.43386 6.59292 6.59406
Alpha virt. eigenvalues -- 6.96901 6.97001 7.12204 7.16389 7.17059
Alpha virt. eigenvalues -- 7.22713 7.35360 7.67817 12.78959
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.63955 -1.37752 -0.67985 -0.64678 -0.55669
1 1 O 1S 0.97690 -0.20792 -0.06360 0.00000 0.00000
2 2S -0.00945 0.51293 0.17538 0.00000 0.00000
3 3S 0.04328 0.14337 0.05258 0.00000 0.00000
4 4S 0.00239 0.32791 0.26256 0.00000 0.00000
5 5S 0.00027 0.03055 0.04667 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.38042
7 6PY 0.00000 0.00000 0.00000 0.36637 0.00000
8 6PZ -0.00164 -0.04659 0.30187 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.49034
10 7PY 0.00000 0.00000 0.00000 0.46489 0.00000
11 7PZ 0.00175 -0.06457 0.36836 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.30820
13 8PY 0.00000 0.00000 0.00000 0.33761 0.00000
14 8PZ -0.00088 -0.02659 0.19217 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.01536
16 9PY 0.00000 0.00000 0.00000 0.03268 0.00000
17 9PZ -0.00028 -0.00459 0.00891 0.00000 0.00000
18 10D 0 0.00008 0.00454 -0.01028 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00518
20 10D-1 0.00000 0.00000 0.00000 -0.00494 0.00000
21 10D+2 -0.00014 -0.00059 -0.00005 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00052 0.01207 -0.01909 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01324
25 11D-1 0.00000 0.00000 0.00000 -0.01248 0.00000
26 11D+2 -0.00017 -0.00096 0.00010 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00051 0.00243 0.00209 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00583
30 12D-1 0.00000 0.00000 0.00000 -0.00554 0.00000
31 12D+2 0.00002 -0.00284 -0.00047 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00009 -0.00183 0.00237 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00087
35 13F-1 0.00000 0.00000 0.00000 0.00252 0.00000
36 13F+2 0.00001 -0.00024 0.00164 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00529
39 13F-3 0.00000 0.00000 0.00000 0.00235 0.00000
40 14F 0 -0.00002 -0.00174 0.00086 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00182
42 14F-1 0.00000 0.00000 0.00000 0.00079 0.00000
43 14F+2 0.00000 0.00002 0.00147 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00490
46 14F-3 0.00000 0.00000 0.00000 0.00262 0.00000
47 2 H 1S 0.00050 0.10044 -0.15476 0.00000 0.00000
48 2S 0.00065 0.08336 -0.27710 0.00000 0.00000
49 3S -0.00077 -0.02500 -0.07934 0.00000 0.00000
50 4S 0.00007 -0.00211 -0.00063 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00965
52 5PY 0.00000 0.00000 0.00000 0.01051 0.00000
53 5PZ 0.00035 0.01454 -0.01381 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02483
55 6PY 0.00000 0.00000 0.00000 0.02910 0.00000
56 6PZ 0.00127 0.01162 -0.03938 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00776
58 7PY 0.00000 0.00000 0.00000 0.01611 0.00000
59 7PZ 0.00009 -0.00976 0.00197 0.00000 0.00000
60 8D 0 0.00004 0.00331 -0.00640 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00445
62 8D-1 0.00000 0.00000 0.00000 0.00484 0.00000
63 8D+2 0.00000 0.00007 -0.00042 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00072 0.00022 -0.00074 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00731
67 9D-1 0.00000 0.00000 0.00000 0.00723 0.00000
68 9D+2 -0.00001 -0.00011 -0.00090 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.02972 0.13654 0.15324 0.16251 0.18323
1 1 O 1S -0.02048 0.00672 0.00000 0.00000 0.05141
2 2S 0.05438 -0.05763 0.00000 0.00000 -0.12157
3 3S 0.01266 -0.01577 0.00000 0.00000 -0.05441
4 4S 0.51595 1.28917 0.00000 0.00000 0.74430
5 5S 1.89896 5.01892 0.00000 0.00000 3.31106
6 6PX 0.00000 0.00000 -0.08232 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.09537 0.00000
8 6PZ -0.03045 0.09776 0.00000 0.00000 0.03390
9 7PX 0.00000 0.00000 -0.05913 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.07157 0.00000
11 7PZ -0.07139 0.02766 0.00000 0.00000 -0.02429
12 8PX 0.00000 0.00000 -0.21265 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.22144 0.00000
14 8PZ -0.41022 -0.47211 0.00000 0.00000 -0.76142
15 9PX 0.00000 0.00000 1.45512 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 1.46454 0.00000
17 9PZ -0.37950 -2.03920 0.00000 0.00000 0.56091
18 10D 0 -0.00112 -0.00040 0.00000 0.00000 -0.00364
19 10D+1 0.00000 0.00000 -0.00190 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.00175 0.00000
21 10D+2 0.00019 -0.00014 0.00000 0.00000 -0.00049
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.03060 0.03178 0.00000 0.00000 0.09718
24 11D+1 0.00000 0.00000 0.02478 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.02557 0.00000
26 11D+2 0.00135 -0.00047 0.00000 0.00000 -0.00274
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.08404 0.11980 0.00000 0.00000 0.06878
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48 2S -0.34632 -0.39817 0.00000 0.00000 -0.67882
49 3S -1.35563 -4.59539 0.00000 0.00000 -1.58582
50 4S -1.60965 -1.32201 0.00000 0.00000 -1.18221
51 5PX 0.00000 0.00000 0.00085 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00029 0.00000
53 5PZ 0.00080 -0.00400 0.00000 0.00000 -0.02456
54 6PX 0.00000 0.00000 -0.01783 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 -0.01809 0.00000
56 6PZ -0.12728 -0.35632 0.00000 0.00000 -0.31752
57 7PX 0.00000 0.00000 -0.47610 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 -0.49310 0.00000
59 7PZ -0.41158 -1.63307 0.00000 0.00000 -1.53121
60 8D 0 -0.00807 -0.02096 0.00000 0.00000 -0.02087
61 8D+1 0.00000 0.00000 0.00497 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00506 0.00000
63 8D+2 0.00007 -0.00019 0.00000 0.00000 0.00031
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65 9D 0 -0.03409 -0.16847 0.00000 0.00000 -0.12734
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11 12 13 14 15
V V V V V
Eigenvalues -- 0.26181 0.26825 0.27445 0.42570 0.62740
1 1 O 1S 0.02226 0.00000 0.00000 0.05393 0.00667
2 2S -0.08377 0.00000 0.00000 -0.10368 0.11802
3 3S -0.04398 0.00000 0.00000 -0.03098 0.02968
4 4S 0.41155 0.00000 0.00000 -3.98562 -1.64297
5 5S 4.91452 0.00000 0.00000 -8.80752 -4.43205
6 6PX 0.00000 -0.05138 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.05884 0.00000 0.00000
8 6PZ -0.06916 0.00000 0.00000 0.14341 -0.05975
9 7PX 0.00000 -0.02223 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.02893 0.00000 0.00000
11 7PZ -0.12391 0.00000 0.00000 0.42762 0.03580
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28 12D 0 0.67445 0.00000 0.00000 0.28268 -1.11174
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48 2S -1.65655 0.00000 0.00000 0.55528 0.96367
49 3S -4.25768 0.00000 0.00000 10.49339 5.52521
50 4S -0.64715 0.00000 0.00000 1.19836 0.30110
51 5PX 0.00000 -0.00368 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 -0.00367 0.00000 0.00000
53 5PZ -0.00552 0.00000 0.00000 -0.01920 -0.01082
54 6PX 0.00000 0.39148 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.39633 0.00000 0.00000
56 6PZ -0.41785 0.00000 0.00000 0.67544 0.67605
57 7PX 0.00000 2.54884 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 2.55265 0.00000 0.00000
59 7PZ 0.57505 0.00000 0.00000 4.39198 0.48667
60 8D 0 -0.02935 0.00000 0.00000 0.04351 0.03289
61 8D+1 0.00000 0.00928 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00964 0.00000 0.00000
63 8D+2 -0.00053 0.00000 0.00000 -0.00007 -0.00986
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.20100 0.00000 0.00000 0.62043 -0.14203
66 9D+1 0.00000 0.47118 0.00000 0.00000 0.00000
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68 9D+2 -0.00202 0.00000 0.00000 0.00837 0.13196
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.63775 0.64613 0.71385 0.72715 0.85572
1 1 O 1S 0.00000 0.00545 0.00000 0.00000 0.00000
2 2S 0.00000 0.08802 0.00000 0.00000 0.00000
3 3S 0.00000 0.02044 0.00000 0.00000 0.00000
4 4S 0.00000 -1.21238 0.00000 0.00000 0.00000
5 5S 0.00000 -3.17206 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.01305 0.00000 -0.17888
7 6PY 0.00000 0.00000 0.00000 0.01552 0.00000
8 6PZ 0.00000 -0.04097 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 -0.00689 0.00000 -0.49478
10 7PY 0.00000 0.00000 0.00000 -0.00320 0.00000
11 7PZ 0.00000 0.03291 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -1.98173 0.00000 2.68400
13 8PY 0.00000 0.00000 0.00000 -2.01992 0.00000
14 8PZ 0.00000 0.93717 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -1.09246 0.00000 -0.07624
16 9PY 0.00000 0.00000 0.00000 -1.09030 0.00000
17 9PZ 0.00000 1.13445 0.00000 0.00000 0.00000
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22 10D-2 0.03839 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.05419 0.00000
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27 11D-2 -0.11107 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.71988 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 1.97545 0.00000 -0.20075
30 12D-1 0.00000 0.00000 0.00000 1.97414 0.00000
31 12D+2 0.00000 -0.72550 0.00000 0.00000 0.00000
32 12D-2 0.89089 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.02327 0.00000
36 13F+2 0.00000 0.00401 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00007 0.00000
40 14F 0 0.00000 0.04453 0.00000 0.00000 0.00000
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43 14F+2 0.00000 -0.01341 0.00000 0.00000 0.00000
44 14F-2 0.01411 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00030 0.00000 0.00555
46 14F-3 0.00000 0.00000 0.00000 0.00028 0.00000
47 2 H 1S 0.00000 -0.09517 0.00000 0.00000 0.00000
48 2S 0.00000 0.53842 0.00000 0.00000 0.00000
49 3S 0.00000 4.04798 0.00000 0.00000 0.00000
50 4S 0.00000 0.21315 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 -0.05238 0.00000 0.00858
52 5PY 0.00000 0.00000 0.00000 -0.05403 0.00000
53 5PZ 0.00000 -0.01015 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.84749 0.00000 -0.47630
55 6PY 0.00000 0.00000 0.00000 0.85127 0.00000
56 6PZ 0.00000 0.47737 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 2.36932 0.00000 -1.20880
58 7PY 0.00000 0.00000 0.00000 2.38612 0.00000
59 7PZ 0.00000 0.44484 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.02349 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.01868 0.00000 -0.02137
62 8D-1 0.00000 0.00000 0.00000 0.01753 0.00000
63 8D+2 0.00000 0.01095 0.00000 0.00000 0.00000
64 8D-2 -0.01468 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 -0.07265 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 1.14073 0.00000 -1.31092
67 9D-1 0.00000 0.00000 0.00000 1.17240 0.00000
68 9D+2 0.00000 -0.19242 0.00000 0.00000 0.00000
69 9D-2 0.23393 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.87328 0.88218 0.92845 0.93684 0.93780
1 1 O 1S 0.04884 0.00000 0.06357 0.00000 0.01872
2 2S -0.09923 0.00000 -0.18100 0.00000 -0.04668
3 3S 0.01087 0.00000 0.00754 0.00000 0.00238
4 4S -3.93979 0.00000 -3.85363 0.00000 -1.10585
5 5S -2.04220 0.00000 -5.45158 0.00000 -1.17448
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.18365 0.00000 0.00000 0.00000
8 6PZ -0.01274 0.00000 -0.19029 0.00000 -0.03614
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.48210 0.00000 0.00000 0.00000
11 7PZ 0.26121 0.00000 -0.09776 0.00000 0.00923
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 2.62982 0.00000 0.00000 0.00000
14 8PZ 4.28082 0.00000 5.47821 0.00000 1.53916
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.07849 0.00000 0.00000 0.00000
17 9PZ 0.28623 0.00000 0.82543 0.00000 0.18013
18 10D 0 0.00587 0.00000 0.03686 0.00000 0.00757
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23 11D 0 -0.20321 0.00000 -0.44961 0.00000 -0.10762
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25 11D-1 0.00000 -0.19097 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.05923 0.00000
28 12D 0 -2.46111 0.00000 -1.22158 0.00000 -0.53127
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 -0.15565 0.00000 0.00000 0.00000
31 12D+2 0.10855 0.00000 0.21481 0.00000 -1.12998
32 12D-2 0.00000 0.00000 0.00000 -1.15570 0.00000
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35 13F-1 0.00000 -0.01007 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 -0.02750 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 -0.00267 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00541 0.00000 0.00000 0.00000
47 2 H 1S 0.02673 0.00000 0.00780 0.00000 0.00508
48 2S 6.50568 0.00000 5.12459 0.00000 1.74221
49 3S 1.29842 0.00000 5.65380 0.00000 1.07909
50 4S 0.31716 0.00000 0.55783 0.00000 0.12981
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00651 0.00000 0.00000 0.00000
53 5PZ 0.06767 0.00000 0.08547 0.00000 0.02472
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 -0.45728 0.00000 0.00000 0.00000
56 6PZ 0.96837 0.00000 1.76279 0.00000 0.43543
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 -1.18423 0.00000 0.00000 0.00000
59 7PZ 0.10231 0.00000 0.78495 0.00000 0.08576
60 8D 0 0.04058 0.00000 0.13050 0.00000 0.02970
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 -0.02031 0.00000 0.00000 0.00000
63 8D+2 0.00684 0.00000 0.01156 0.00000 -0.05465
64 8D-2 0.00000 0.00000 0.00000 -0.05627 0.00000
65 9D 0 0.31671 0.00000 -0.70333 0.00000 -0.13737
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 -1.32823 0.00000 0.00000 0.00000
68 9D+2 -0.15449 0.00000 -0.27653 0.00000 1.40815
69 9D-2 0.00000 0.00000 0.00000 1.44350 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.98090 0.99814 1.00740 1.49245 1.51016
1 1 O 1S 0.00000 -0.06627 0.00000 0.00000 0.00000
2 2S 0.00000 0.07613 0.00000 0.00000 0.00000
3 3S 0.00000 0.04374 0.00000 0.00000 0.00000
4 4S 0.00000 -5.45317 0.00000 0.00000 0.00000
5 5S 0.00000 -5.86453 0.00000 0.00000 0.00000
6 6PX -0.16553 0.00000 0.00000 0.06915 0.00000
7 6PY 0.00000 0.00000 -0.18080 0.00000 0.07148
8 6PZ 0.00000 -0.21915 0.00000 0.00000 0.00000
9 7PX -0.59130 0.00000 0.00000 0.22984 0.00000
10 7PY 0.00000 0.00000 -0.61657 0.00000 0.23167
11 7PZ 0.00000 0.09619 0.00000 0.00000 0.00000
12 8PX 0.54529 0.00000 0.00000 3.46200 0.00000
13 8PY 0.00000 0.00000 0.63819 0.00000 3.47396
14 8PZ 0.00000 0.48563 0.00000 0.00000 0.00000
15 9PX -0.38053 0.00000 0.00000 0.53745 0.00000
16 9PY 0.00000 0.00000 -0.37459 0.00000 0.53535
17 9PZ 0.00000 0.69761 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00034 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 1.13132 0.00000 0.00000 0.00000
29 12D+1 -0.46567 0.00000 0.00000 -2.17998 0.00000
30 12D-1 0.00000 0.00000 -0.48497 0.00000 -2.18462
31 12D+2 0.00000 -0.01299 0.00000 0.00000 0.00000
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36 13F+2 0.00000 -0.00224 0.00000 0.00000 0.00000
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45 14F+3 0.00878 0.00000 0.00000 0.00246 0.00000
46 14F-3 0.00000 0.00000 0.00921 0.00000 0.00242
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48 2S 0.00000 -0.88221 0.00000 0.00000 0.00000
49 3S 0.00000 9.34977 0.00000 0.00000 0.00000
50 4S 0.00000 0.62775 0.00000 0.00000 0.00000
51 5PX 0.01702 0.00000 0.00000 0.10634 0.00000
52 5PY 0.00000 0.00000 0.01728 0.00000 0.10457
53 5PZ 0.00000 -0.02533 0.00000 0.00000 0.00000
54 6PX -0.44008 0.00000 0.00000 -3.12143 0.00000
55 6PY 0.00000 0.00000 -0.45630 0.00000 -3.13518
56 6PZ 0.00000 1.37259 0.00000 0.00000 0.00000
57 7PX 0.31157 0.00000 0.00000 -1.76814 0.00000
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59 7PZ 0.00000 4.33386 0.00000 0.00000 0.00000
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61 8D+1 -0.06645 0.00000 0.00000 -0.06307 0.00000
62 8D-1 0.00000 0.00000 -0.06714 0.00000 -0.06330
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68 9D+2 0.00000 0.02569 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 1.69832 2.02153 2.04297 2.04298 2.09878
1 1 O 1S 0.00095 -0.02178 0.00000 0.00000 0.00130
2 2S -0.82847 1.06417 0.00000 0.00000 0.03940
3 3S -0.27484 0.38923 0.00000 0.00000 0.01252
4 4S 10.13774 -0.71488 0.00000 0.00000 -0.62834
5 5S 6.43572 0.59200 0.00000 0.00000 -0.30894
6 6PX 0.00000 0.00000 -0.00479 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.00317 0.00000
8 6PZ -0.07645 -0.17060 0.00000 0.00000 0.00408
9 7PX 0.00000 0.00000 0.00524 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00738 0.00000
11 7PZ -1.16819 -0.16458 0.00000 0.00000 0.08373
12 8PX 0.00000 0.00000 -0.05900 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.05712 0.00000
14 8PZ -5.31723 1.93481 0.00000 0.00000 0.35679
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16 9PY 0.00000 0.00000 0.00000 -0.00344 0.00000
17 9PZ -1.54175 -0.09829 0.00000 0.00000 0.05350
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48 2S -6.60095 2.37886 0.00000 0.00000 0.50225
49 3S -9.57075 -1.51158 0.00000 0.00000 0.45304
50 4S -0.44192 -0.07137 0.00000 0.00000 0.02449
51 5PX 0.00000 0.00000 0.00092 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00083 0.00000
53 5PZ 0.01958 0.20206 0.00000 0.00000 0.00804
54 6PX 0.00000 0.00000 0.04884 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.04752 0.00000
56 6PZ -3.67870 -0.75214 0.00000 0.00000 0.23572
57 7PX 0.00000 0.00000 0.02303 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.02215 0.00000
59 7PZ -2.30601 -0.89152 0.00000 0.00000 0.12747
60 8D 0 -0.24861 0.23981 0.00000 0.00000 0.02488
61 8D+1 0.00000 0.00000 0.00470 0.00000 0.00000
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63 8D+2 -0.00139 -0.00043 0.00000 0.00000 0.05028
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.32234 -1.37026 0.00000 0.00000 0.00369
66 9D+1 0.00000 0.00000 0.00987 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 2.10019 2.25130 2.28622 2.31781 2.31900
1 1 O 1S 0.00000 0.00000 0.00000 0.00298 0.00000
2 2S 0.00000 0.00000 0.00000 -0.11027 0.00000
3 3S 0.00000 0.00000 0.00000 -0.05599 0.00000
4 4S 0.00000 0.00000 0.00000 0.90004 0.00000
5 5S 0.00000 0.00000 0.00000 0.25441 0.00000
6 6PX 0.00000 -0.01276 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.01498 0.00000 0.00000
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9 7PX 0.00000 -0.02149 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.01779 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.08635 0.00000
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13 8PY 0.00000 0.00000 0.07757 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 -0.03791 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.34648 0.00000
27 11D-2 1.18920 0.00000 0.00000 0.00000 0.34903
28 12D 0 0.00000 0.00000 0.00000 0.28656 0.00000
29 12D+1 0.00000 -0.87023 0.00000 0.00000 0.00000
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32 12D-2 -0.56097 0.00000 0.00000 0.00000 -0.67696
33 13F 0 0.00000 0.00000 0.00000 -0.00562 0.00000
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36 13F+2 0.00000 0.00000 0.00000 -0.13009 0.00000
37 13F-2 0.02621 0.00000 0.00000 0.00000 -0.13073
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39 13F-3 0.00000 0.00000 -0.00257 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 1.22686 0.00000
44 14F-2 -0.29702 0.00000 0.00000 0.00000 1.23171
45 14F+3 0.00000 0.01968 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.01782 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.04946 0.00000
48 2S 0.00000 0.00000 0.00000 -1.18403 0.00000
49 3S 0.00000 0.00000 0.00000 -0.22048 0.00000
50 4S 0.00000 0.00000 0.00000 -0.02554 0.00000
51 5PX 0.00000 -0.08860 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 -0.08986 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 -0.03596 0.00000
54 6PX 0.00000 -0.24489 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 -0.25279 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 -0.22421 0.00000
57 7PX 0.00000 -0.31585 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 -0.31649 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00024 0.00000
60 8D 0 0.00000 0.00000 0.00000 -0.03244 0.00000
61 8D+1 0.00000 -0.09903 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 -0.10253 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.03361 0.00000
64 8D-2 0.05025 0.00000 0.00000 0.00000 0.03378
65 9D 0 0.00000 0.00000 0.00000 0.08679 0.00000
66 9D+1 0.00000 0.33044 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.32579 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.71760 0.00000
69 9D-2 -0.14039 0.00000 0.00000 0.00000 0.72035
41 42 43 44 45
V V V V V
Eigenvalues -- 2.45257 2.48142 2.72874 2.76518 3.56691
1 1 O 1S 0.01700 -0.01134 0.00000 0.00000 -0.02233
2 2S -0.14214 1.01938 0.00000 0.00000 0.32782
3 3S -0.23419 0.43364 0.00000 0.00000 0.17957
4 4S 13.44489 -2.30559 0.00000 0.00000 -0.92424
5 5S 5.15852 0.28470 0.00000 0.00000 -1.65212
6 6PX 0.00000 0.00000 -0.12277 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.11894 0.00000
8 6PZ -0.18374 -0.14189 0.00000 0.00000 0.14011
9 7PX 0.00000 0.00000 -0.09031 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.09178 0.00000
11 7PZ -1.89470 -0.08693 0.00000 0.00000 -0.25928
12 8PX 0.00000 0.00000 -3.37875 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -3.35929 0.00000
14 8PZ -8.12524 3.83780 0.00000 0.00000 1.45488
15 9PX 0.00000 0.00000 -0.22138 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.22176 0.00000
17 9PZ -0.61070 0.10007 0.00000 0.00000 0.47934
18 10D 0 -0.02425 0.02050 0.00000 0.00000 -0.07638
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20 10D-1 0.00000 0.00000 0.00000 -0.00894 0.00000
21 10D+2 -0.00118 0.00307 0.00000 0.00000 0.00234
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 1.96368 0.25736 0.00000 0.00000 -0.46607
24 11D+1 0.00000 0.00000 1.25193 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 1.24837 0.00000
26 11D+2 0.01367 0.04604 0.00000 0.00000 0.00178
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 1.84301 -2.43678 0.00000 0.00000 -0.52943
29 12D+1 0.00000 0.00000 1.60589 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 1.59721 0.00000
31 12D+2 0.01909 -0.05456 0.00000 0.00000 -0.00363
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.08820 -0.05415 0.00000 0.00000 -0.11166
34 13F+1 0.00000 0.00000 0.09733 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.09894 0.00000
36 13F+2 0.00754 -0.00943 0.00000 0.00000 -0.00032
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00182 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00179 0.00000
40 14F 0 -0.61415 1.18325 0.00000 0.00000 0.82435
41 14F+1 0.00000 0.00000 -1.60096 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 -1.59724 0.00000
43 14F+2 -0.07213 0.07653 0.00000 0.00000 -0.00058
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 -0.01004 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 -0.00971 0.00000
47 2 H 1S 0.44607 -0.33787 0.00000 0.00000 1.41591
48 2S -13.23462 5.88212 0.00000 0.00000 0.05891
49 3S -7.03043 -1.81572 0.00000 0.00000 2.04660
50 4S -0.50568 -0.01698 0.00000 0.00000 0.09280
51 5PX 0.00000 0.00000 -0.00953 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 -0.01303 0.00000
53 5PZ -0.26547 0.24596 0.00000 0.00000 -0.46162
54 6PX 0.00000 0.00000 3.51449 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 3.49875 0.00000
56 6PZ -5.30611 -0.50701 0.00000 0.00000 0.10587
57 7PX 0.00000 0.00000 1.19868 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 1.19237 0.00000
59 7PZ -2.19975 -1.35157 0.00000 0.00000 0.02166
60 8D 0 -0.36353 0.05138 0.00000 0.00000 0.36265
61 8D+1 0.00000 0.00000 0.14806 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.14203 0.00000
63 8D+2 0.00004 0.00333 0.00000 0.00000 -0.01952
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.55516 -1.04816 0.00000 0.00000 -0.37904
66 9D+1 0.00000 0.00000 1.48114 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 1.47497 0.00000
68 9D+2 -0.04065 0.04383 0.00000 0.00000 0.00842
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 4.01943 4.02348 4.02363 4.07648 4.29519
1 1 O 1S 0.00000 -0.00116 0.00000 0.00000 0.00000
2 2S 0.00000 0.00259 0.00000 0.00000 0.00000
3 3S 0.00000 0.00266 0.00000 0.00000 0.00000
4 4S 0.00000 0.00857 0.00000 0.00000 0.00000
5 5S 0.00000 -0.01888 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -1.04645 0.00000 0.20611
7 6PY 0.00000 0.00000 0.00000 -1.03966 0.00000
8 6PZ 0.00000 0.00196 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 1.05701 0.00000 -0.45968
10 7PY 0.00000 0.00000 0.00000 1.03972 0.00000
11 7PZ 0.00000 -0.00869 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.65367 0.00000 -1.54901
13 8PY 0.00000 0.00000 0.00000 -0.70058 0.00000
14 8PZ 0.00000 0.00193 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.22733 0.00000 -0.12324
16 9PY 0.00000 0.00000 0.00000 0.22337 0.00000
17 9PZ 0.00000 0.00646 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 -0.04709 0.00000 0.01122
20 10D-1 0.00000 0.00000 0.00000 -0.04717 0.00000
21 10D+2 0.00000 -0.01269 0.00000 0.00000 0.00000
22 10D-2 -0.01273 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.41412 0.00000 0.23561
25 11D-1 0.00000 0.00000 0.00000 0.43302 0.00000
26 11D+2 0.00000 -0.27773 0.00000 0.00000 0.00000
27 11D-2 -0.27775 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.00120 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00861 0.00000 0.96056
30 12D-1 0.00000 0.00000 0.00000 0.03477 0.00000
31 12D+2 0.00000 0.14697 0.00000 0.00000 0.00000
32 12D-2 0.14702 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.00170 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 -0.04692 0.00000 -0.18343
35 13F-1 0.00000 0.00000 0.00000 -0.04734 0.00000
36 13F+2 0.00000 -0.06708 0.00000 0.00000 0.00000
37 13F-2 -0.06705 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00430 0.00000 0.00032
39 13F-3 0.00000 0.00000 0.00000 0.00439 0.00000
40 14F 0 0.00000 0.01078 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 -0.16413 0.00000 -0.11009
42 14F-1 0.00000 0.00000 0.00000 -0.18105 0.00000
43 14F+2 0.00000 0.38846 0.00000 0.00000 0.00000
44 14F-2 0.38843 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 -0.00442 0.00000 -0.00011
46 14F-3 0.00000 0.00000 0.00000 -0.00451 0.00000
47 2 H 1S 0.00000 0.01819 0.00000 0.00000 0.00000
48 2S 0.00000 -0.02858 0.00000 0.00000 0.00000
49 3S 0.00000 0.02609 0.00000 0.00000 0.00000
50 4S 0.00000 0.00076 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.01218 0.00000 -1.33906
52 5PY 0.00000 0.00000 0.00000 -0.00085 0.00000
53 5PZ 0.00000 -0.01361 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.34109 0.00000 2.33618
55 6PY 0.00000 0.00000 0.00000 0.40317 0.00000
56 6PZ 0.00000 -0.00226 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 -0.08940 0.00000 0.48756
58 7PY 0.00000 0.00000 0.00000 -0.07493 0.00000
59 7PZ 0.00000 0.00038 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00421 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.68620 0.00000 0.43289
62 8D-1 0.00000 0.00000 0.00000 0.70341 0.00000
63 8D+2 0.00000 1.17968 0.00000 0.00000 0.00000
64 8D-2 1.17985 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 -0.00286 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 -0.22645 0.00000 0.76703
67 9D-1 0.00000 0.00000 0.00000 -0.20643 0.00000
68 9D+2 0.00000 -0.31125 0.00000 0.00000 0.00000
69 9D-2 -0.31134 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 4.30713 4.62929 5.09397 5.23773 5.27549
1 1 O 1S 0.00000 -0.00632 0.06323 0.00000 0.00000
2 2S 0.00000 0.31718 -1.07124 0.00000 0.00000
3 3S 0.00000 0.27902 -0.58665 0.00000 0.00000
4 4S 0.00000 5.61131 -6.62321 0.00000 0.00000
5 5S 0.00000 2.53437 -2.18437 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.66317 0.00000
7 6PY 0.22148 0.00000 0.00000 0.00000 0.66977
8 6PZ 0.00000 0.87832 0.11693 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -1.43815 0.00000
10 7PY -0.47618 0.00000 0.00000 0.00000 -1.44863
11 7PZ 0.00000 -1.83446 2.27892 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -1.12980 0.00000
13 8PY -1.54232 0.00000 0.00000 0.00000 -1.11941
14 8PZ 0.00000 -1.27846 2.89069 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.08050 0.00000
16 9PY -0.12622 0.00000 0.00000 0.00000 -0.08141
17 9PZ 0.00000 -0.52707 0.32698 0.00000 0.00000
18 10D 0 0.00000 0.16345 0.19149 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.00780 0.00000
20 10D-1 0.01109 0.00000 0.00000 0.00000 -0.00702
21 10D+2 0.00000 -0.00087 -0.00978 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.17495 -0.79980 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 1.37494 0.00000
25 11D-1 0.23274 0.00000 0.00000 0.00000 1.37635
26 11D+2 0.00000 0.00072 0.00583 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.08771 -0.31708 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.72928 0.00000
30 12D-1 0.96170 0.00000 0.00000 0.00000 0.72498
31 12D+2 0.00000 -0.00152 -0.00313 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.07043 0.42388 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.17869 0.00000
35 13F-1 -0.18106 0.00000 0.00000 0.00000 0.17420
36 13F+2 0.00000 -0.00189 -0.00467 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 -0.01170 0.00000
39 13F-3 0.00021 0.00000 0.00000 0.00000 -0.01204
40 14F 0 0.00000 0.38026 -0.49707 0.00000 0.00000
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42 14F-1 -0.10978 0.00000 0.00000 0.00000 -1.11370
43 14F+2 0.00000 0.00286 0.00333 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00602 0.00000
46 14F-3 -0.00001 0.00000 0.00000 0.00000 0.00618
47 2 H 1S 0.00000 0.78473 -0.79958 0.00000 0.00000
48 2S 0.00000 -3.60145 6.84171 0.00000 0.00000
49 3S 0.00000 -4.53825 3.50040 0.00000 0.00000
50 4S 0.00000 -0.18505 0.17292 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.45474 0.00000
52 5PY -1.33832 0.00000 0.00000 0.00000 0.46096
53 5PZ 0.00000 1.03083 0.20032 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 2.14367 0.00000
55 6PY 2.33695 0.00000 0.00000 0.00000 2.13547
56 6PZ 0.00000 -3.55363 4.25324 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.27387 0.00000
58 7PY 0.48893 0.00000 0.00000 0.00000 0.27224
59 7PZ 0.00000 -1.59490 1.10436 0.00000 0.00000
60 8D 0 0.00000 -0.16584 1.67244 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 1.46250 0.00000
62 8D-1 0.42819 0.00000 0.00000 0.00000 1.45837
63 8D+2 0.00000 0.00316 -0.00068 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 -1.04757 0.39382 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.40951 0.00000
67 9D-1 0.77072 0.00000 0.00000 0.00000 0.40962
68 9D+2 0.00000 0.00046 0.00172 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 6.13825 6.43384 6.43386 6.59292 6.59406
1 1 O 1S 0.13646 0.00000 0.00000 0.00000 -0.01490
2 2S 0.14554 0.00000 0.00000 0.00000 -0.02734
3 3S -0.05746 0.00000 0.00000 0.00000 0.01310
4 4S -10.26332 0.00000 0.00000 0.00000 0.58222
5 5S -2.79227 0.00000 0.00000 0.00000 0.14930
6 6PX 0.00000 0.00942 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.01065 0.00000 0.00000
8 6PZ -0.96390 0.00000 0.00000 0.00000 0.05986
9 7PX 0.00000 -0.02834 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.02705 0.00000 0.00000
11 7PZ 3.49812 0.00000 0.00000 0.00000 -0.21323
12 8PX 0.00000 0.00780 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00777 0.00000 0.00000
14 8PZ 6.19074 0.00000 0.00000 0.00000 -0.34462
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16 9PY 0.00000 0.00000 0.00036 0.00000 0.00000
17 9PZ 0.45642 0.00000 0.00000 0.00000 -0.02508
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22 10D-2 0.00000 0.00000 0.00000 -0.16900 0.00000
23 11D 0 -2.02220 0.00000 0.00000 0.00000 0.12582
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25 11D-1 0.00000 0.00000 0.01664 0.00000 0.00000
26 11D+2 0.00418 0.00000 0.00000 0.00000 0.08431
27 11D-2 0.00000 0.00000 0.00000 0.08455 0.00000
28 12D 0 -1.96015 0.00000 0.00000 0.00000 0.10892
29 12D+1 0.00000 -0.00268 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 -0.00210 0.00000 0.00000
31 12D+2 0.00884 0.00000 0.00000 0.00000 0.16116
32 12D-2 0.00000 0.00000 0.00000 0.16138 0.00000
33 13F 0 -0.42570 0.00000 0.00000 0.00000 -0.00399
34 13F+1 0.00000 -0.01849 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 -0.01743 0.00000 0.00000
36 13F+2 0.06159 0.00000 0.00000 0.00000 1.21189
37 13F-2 0.00000 0.00000 0.00000 1.21373 0.00000
38 13F+3 0.00000 1.19249 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 1.19252 0.00000 0.00000
40 14F 0 1.09065 0.00000 0.00000 0.00000 -0.05419
41 14F+1 0.00000 -0.00069 0.00000 0.00000 0.00000
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43 14F+2 -0.03364 0.00000 0.00000 0.00000 -0.66300
44 14F-2 0.00000 0.00000 0.00000 -0.66399 0.00000
45 14F+3 0.00000 -0.54979 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 -0.54978 0.00000 0.00000
47 2 H 1S 0.70315 0.00000 0.00000 0.00000 -0.06067
48 2S 11.17321 0.00000 0.00000 0.00000 -0.61828
49 3S 3.62719 0.00000 0.00000 0.00000 -0.19677
50 4S 0.25109 0.00000 0.00000 0.00000 -0.01301
51 5PX 0.00000 0.01356 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.01318 0.00000 0.00000
53 5PZ 1.22290 0.00000 0.00000 0.00000 -0.09042
54 6PX 0.00000 0.00679 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00782 0.00000 0.00000
56 6PZ 3.68215 0.00000 0.00000 0.00000 -0.19071
57 7PX 0.00000 -0.00492 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 -0.00446 0.00000 0.00000
59 7PZ 0.85532 0.00000 0.00000 0.00000 -0.04686
60 8D 0 0.78351 0.00000 0.00000 0.00000 -0.04096
61 8D+1 0.00000 0.02160 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.02129 0.00000 0.00000
63 8D+2 0.00701 0.00000 0.00000 0.00000 0.09755
64 8D-2 0.00000 0.00000 0.00000 0.09778 0.00000
65 9D 0 -0.01084 0.00000 0.00000 0.00000 0.00740
66 9D+1 0.00000 -0.00195 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 -0.00149 0.00000 0.00000
68 9D+2 -0.01645 0.00000 0.00000 0.00000 -0.30299
69 9D-2 0.00000 0.00000 0.00000 -0.30348 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 6.96901 6.97001 7.12204 7.16389 7.17059
1 1 O 1S 0.00305 0.00000 0.00000 0.00000 0.00000
2 2S -0.02316 0.00000 0.00000 0.00000 0.00000
3 3S -0.01954 0.00000 0.00000 0.00000 0.00000
4 4S 0.00004 0.00000 0.00000 0.00000 0.00000
5 5S 0.00484 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.16373 0.00000 -0.07461
7 6PY 0.00000 0.00000 0.00000 -0.16202 0.00000
8 6PZ 0.01147 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.46511 0.00000 0.20613
10 7PY 0.00000 0.00000 0.00000 0.45699 0.00000
11 7PZ 0.00805 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.57308 0.00000 0.99758
13 8PY 0.00000 0.00000 0.00000 -0.57465 0.00000
14 8PZ -0.01203 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.15496 0.00000 -0.01214
16 9PY 0.00000 0.00000 0.00000 -0.15492 0.00000
17 9PZ 0.00112 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.02864 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.19464 0.00000 1.23166
20 10D-1 0.00000 0.00000 0.00000 0.18974 0.00000
21 10D+2 1.19489 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 1.19536 0.00000 0.00000 0.00000
23 11D 0 0.03073 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -0.63869 0.00000 -1.15065
25 11D-1 0.00000 0.00000 0.00000 -0.63102 0.00000
26 11D+2 -0.83267 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -0.83296 0.00000 0.00000 0.00000
28 12D 0 0.00031 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.50068 0.00000 -0.18694
30 12D-1 0.00000 0.00000 0.00000 0.50083 0.00000
31 12D+2 0.36249 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.36270 0.00000 0.00000 0.00000
33 13F 0 -0.01416 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 1.29164 0.00000 -0.20054
35 13F-1 0.00000 0.00000 0.00000 1.29316 0.00000
36 13F+2 0.17969 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.18032 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.01807 0.00000 -0.00455
39 13F-3 0.00000 0.00000 0.00000 0.01712 0.00000
40 14F 0 -0.00945 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 -0.44047 0.00000 0.42138
42 14F-1 0.00000 0.00000 0.00000 -0.44383 0.00000
43 14F+2 -0.09038 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 -0.09070 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 -0.00819 0.00000 0.00212
46 14F-3 0.00000 0.00000 0.00000 -0.00777 0.00000
47 2 H 1S -0.03472 0.00000 0.00000 0.00000 0.00000
48 2S 0.02970 0.00000 0.00000 0.00000 0.00000
49 3S -0.00233 0.00000 0.00000 0.00000 0.00000
50 4S -0.00093 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 -0.57866 0.00000 0.02896
52 5PY 0.00000 0.00000 0.00000 -0.57566 0.00000
53 5PZ -0.00726 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.39785 0.00000 -1.12079
55 6PY 0.00000 0.00000 0.00000 0.40345 0.00000
56 6PZ 0.03847 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.38856 0.00000 -0.24325
58 7PY 0.00000 0.00000 0.00000 0.38817 0.00000
59 7PZ -0.00213 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.02654 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 -0.68298 0.00000 -0.09117
62 8D-1 0.00000 0.00000 0.00000 -0.67748 0.00000
63 8D+2 0.09453 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.09462 0.00000 0.00000 0.00000
65 9D 0 0.00729 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.26604 0.00000 -0.54093
67 9D-1 0.00000 0.00000 0.00000 0.26732 0.00000
68 9D+2 -0.09884 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 -0.09901 0.00000 0.00000 0.00000
66 67 68 69
V V V V
Eigenvalues -- 7.22713 7.35360 7.67817 12.78959
1 1 O 1S 0.00000 -0.33823 -0.30030 1.55918
2 2S 0.00000 -0.91034 -0.39764 5.70444
3 3S 0.00000 0.39563 0.74462 -2.51179
4 4S 0.00000 3.41517 0.44546 1.47569
5 5S 0.00000 0.66000 -0.17372 0.06955
6 6PX 0.00000 0.00000 0.00000 0.00000
7 6PY -0.07569 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.50373 -0.19604 0.42148
9 7PX 0.00000 0.00000 0.00000 0.00000
10 7PY 0.20932 0.00000 0.00000 0.00000
11 7PZ 0.00000 -1.55083 -0.22706 -3.21026
12 8PX 0.00000 0.00000 0.00000 0.00000
13 8PY 0.99343 0.00000 0.00000 0.00000
14 8PZ 0.00000 -2.03004 -0.16864 0.48773
15 9PX 0.00000 0.00000 0.00000 0.00000
16 9PY -0.01256 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.11402 -0.11807 0.27385
18 10D 0 0.00000 -0.02143 1.21627 0.44462
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 1.23239 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.01296 0.03017 0.00078
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 1.27318 -0.87648 0.80828
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 -1.15406 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.01135 -0.02039 -0.00153
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.56047 0.39607 -0.88789
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 -0.18488 0.00000 0.00000 0.00000
31 12D+2 0.00000 -0.00932 0.00777 0.00082
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 -1.19948 0.00774 -0.65295
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 -0.19570 0.00000 0.00000 0.00000
36 13F+2 0.00000 -0.02928 0.00118 -0.00017
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 -0.00427 0.00000 0.00000 0.00000
40 14F 0 0.00000 -0.02434 0.19258 0.61983
41 14F+1 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.42028 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.01525 -0.00007 0.00009
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00199 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 -1.14636 0.53417 0.03040
48 2S 0.00000 -3.09466 -0.98368 -3.13575
49 3S 0.00000 -0.89369 0.20804 -0.55988
50 4S 0.00000 -0.04537 0.05349 -0.06627
51 5PX 0.00000 0.00000 0.00000 0.00000
52 5PY 0.02536 0.00000 0.00000 0.00000
53 5PZ 0.00000 -1.30773 -0.22278 -0.98098
54 6PX 0.00000 0.00000 0.00000 0.00000
55 6PY -1.11815 0.00000 0.00000 0.00000
56 6PZ 0.00000 -0.37087 -0.33043 -3.47563
57 7PX 0.00000 0.00000 0.00000 0.00000
58 7PY -0.24133 0.00000 0.00000 0.00000
59 7PZ 0.00000 -0.20109 0.27345 -0.78584
60 8D 0 0.00000 -0.17083 -0.58044 -1.26542
61 8D+1 0.00000 0.00000 0.00000 0.00000
62 8D-1 -0.09483 0.00000 0.00000 0.00000
63 8D+2 0.00000 -0.00419 0.00234 0.00013
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.38787 0.18102 -1.09408
66 9D+1 0.00000 0.00000 0.00000 0.00000
67 9D-1 -0.53881 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00800 -0.00140 -0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00161
2 2S -0.12703 0.29394
3 3S 0.00913 0.08235 0.02519
4 4S -0.08254 0.21422 0.06092 0.17647
5 5S -0.00905 0.02385 0.00684 0.02227 0.00311
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.01111 0.02906 0.00912 0.06398 0.01266
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00829 0.03146 0.01019 0.07555 0.01522
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00756 0.02007 0.00625 0.04174 0.00816
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00011 -0.00079 -0.00020 0.00084 0.00028
18 10D 0 -0.00021 0.00052 0.00011 -0.00121 -0.00034
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.00001 -0.00031 -0.00009 -0.00020 -0.00002
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00180 0.00285 0.00070 -0.00106 -0.00052
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00003 -0.00047 -0.00014 -0.00029 -0.00002
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00014 0.00161 0.00048 0.00135 0.00017
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00064 -0.00154 -0.00043 -0.00105 -0.00011
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00032 -0.00052 -0.00013 0.00002 0.00005
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00028 -0.00074 -0.00021 -0.00035 -0.00001
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 -0.00010 0.00027 0.00008 0.00040 0.00007
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.01056 0.02437 0.00628 -0.00770 -0.00415
48 2S 0.00093 -0.00585 -0.00259 -0.04542 -0.01039
49 3S 0.00949 -0.02673 -0.00779 -0.02903 -0.00447
50 4S 0.00055 -0.00119 -0.00033 -0.00086 -0.00009
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ -0.00180 0.00503 0.00137 0.00114 -0.00020
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00133 -0.00096 -0.00035 -0.00653 -0.00148
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00200 -0.00466 -0.00129 -0.00269 -0.00021
60 8D 0 -0.00024 0.00057 0.00014 -0.00059 -0.00020
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00002 -0.00004 -0.00001 -0.00009 -0.00002
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00071 -0.00002 0.00002 -0.00012 -0.00003
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00008 -0.00022 -0.00006 -0.00028 -0.00005
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.14472
7 6PY 0.00000 0.13422
8 6PZ 0.00000 0.00000 0.09330
9 7PX 0.18654 0.00000 0.00000 0.24044
10 7PY 0.00000 0.17032 0.00000 0.00000 0.21613
11 7PZ 0.00000 0.00000 0.11420 0.00000 0.00000
12 8PX 0.11725 0.00000 0.00000 0.15113 0.00000
13 8PY 0.00000 0.12369 0.00000 0.00000 0.15695
14 8PZ 0.00000 0.00000 0.05925 0.00000 0.00000
15 9PX 0.00584 0.00000 0.00000 0.00753 0.00000
16 9PY 0.00000 0.01197 0.00000 0.00000 0.01519
17 9PZ 0.00000 0.00000 0.00290 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00332 0.00000 0.00000
19 10D+1 -0.00197 0.00000 0.00000 -0.00254 0.00000
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21 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000
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31 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00051 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00187 0.00000 0.00000 0.00240 0.00000
46 14F-3 0.00000 0.00096 0.00000 0.00000 0.00122
47 2 H 1S 0.00000 0.00000 -0.05140 0.00000 0.00000
48 2S 0.00000 0.00000 -0.08753 0.00000 0.00000
49 3S 0.00000 0.00000 -0.02278 0.00000 0.00000
50 4S 0.00000 0.00000 -0.00009 0.00000 0.00000
51 5PX 0.00367 0.00000 0.00000 0.00473 0.00000
52 5PY 0.00000 0.00385 0.00000 0.00000 0.00489
53 5PZ 0.00000 0.00000 -0.00485 0.00000 0.00000
54 6PX 0.00944 0.00000 0.00000 0.01217 0.00000
55 6PY 0.00000 0.01066 0.00000 0.00000 0.01353
56 6PZ 0.00000 0.00000 -0.01243 0.00000 0.00000
57 7PX 0.00295 0.00000 0.00000 0.00380 0.00000
58 7PY 0.00000 0.00590 0.00000 0.00000 0.00749
59 7PZ 0.00000 0.00000 0.00105 0.00000 0.00000
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62 8D-1 0.00000 0.00177 0.00000 0.00000 0.00225
63 8D+2 0.00000 0.00000 -0.00013 0.00000 0.00000
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67 9D-1 0.00000 0.00265 0.00000 0.00000 0.00336
68 9D+2 0.00000 0.00000 -0.00027 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.13986
12 8PX 0.00000 0.09499
13 8PY 0.00000 0.00000 0.11398
14 8PZ 0.07250 0.00000 0.00000 0.03764
15 9PX 0.00000 0.00473 0.00000 0.00000 0.00024
16 9PY 0.00000 0.00000 0.01103 0.00000 0.00000
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20 10D-1 0.00000 0.00000 -0.00167 0.00000 0.00000
21 10D+2 0.00002 0.00000 0.00000 0.00001 0.00000
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25 11D-1 0.00000 0.00000 -0.00421 0.00000 0.00000
26 11D+2 0.00010 0.00000 0.00000 0.00005 0.00000
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28 12D 0 0.00061 0.00000 0.00000 0.00034 0.00000
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30 12D-1 0.00000 0.00000 -0.00187 0.00000 0.00000
31 12D+2 0.00001 0.00000 0.00000 -0.00001 0.00000
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1 1 O 1S 1.00161
2 2S -0.12703 0.29394
3 3S 0.00913 0.08235 0.02519
4 4S -0.08254 0.21422 0.06092 0.17647
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48 2S 0.00000 0.00000 -0.00041 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00003 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.00322
2 2S -0.02607 0.58788
3 3S 0.00967 0.12426 0.05038
4 4S -0.02440 0.35535 0.06376 0.35293
5 5S -0.00114 0.02230 0.00338 0.03488 0.00622
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6 6PX 0.14472
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8 6PZ 0.00000 0.00000 0.18660
9 7PX 0.11196 0.00000 0.00000 0.24044
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14 8PZ 0.00000 0.00000 0.02420 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.27972
12 8PX 0.00000 0.09499
13 8PY 0.00000 0.00000 0.22796
14 8PZ 0.09431 0.00000 0.00000 0.07528
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47 2 H 1S 0.04868 0.00000 0.00000 0.02916 0.00000
48 2S 0.08747 0.00000 0.00000 0.07125 0.00000
49 3S 0.00859 0.00000 0.00000 0.01155 0.00000
50 4S 0.00000 0.00000 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00060 0.00000 0.00000 0.00001
52 5PY 0.00000 0.00000 0.00142 0.00000 0.00000
53 5PZ 0.00465 0.00000 0.00000 0.00032 0.00000
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55 6PY 0.00000 0.00000 0.01102 0.00000 0.00000
56 6PZ 0.00822 0.00000 0.00000 -0.00054 0.00000
57 7PX 0.00000 0.00160 0.00000 0.00000 0.00010
58 7PY 0.00000 0.00000 0.00727 0.00000 0.00000
59 7PZ 0.00028 0.00000 0.00000 0.00045 0.00000
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61 8D+1 0.00000 0.00023 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.00013 0.00000 0.00000 -0.00012 0.00000
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67 9D-1 0.00000 0.00000 0.00279 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00214
17 9PZ 0.00000 0.00020
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65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00008 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00102
24 11D+1 0.00000 0.00000 0.00000 0.00018
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00031
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00005 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00008
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00387 0.00000 0.00000
48 2S 0.00000 0.00000 0.00316 0.00000 0.00000
49 3S 0.00000 0.00000 0.00010 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00010
53 5PZ 0.00000 0.00000 0.00019 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00015 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00033
56 6PZ 0.00000 0.00000 -0.00016 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00005
59 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000
60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00005
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00002
29 12D+1 0.00000 0.00000 0.00000 0.00003
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00006
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000
48 2S 0.00000 0.00000 -0.00029 0.00000 0.00000
49 3S 0.00000 0.00000 -0.00006 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00003
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00009 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00020
56 6PZ 0.00000 0.00000 0.00004 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00007
59 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00002
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00002
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00025 0.00000 0.00000
48 2S 0.00000 0.00000 0.00006 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
53 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00002
56 6PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00001
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00003
39 13F-3 0.00000 0.00000 0.00000 0.00001
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00026
48 2S 0.00000 0.00000 0.00000 0.00000 0.00011
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00003
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00002
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX -0.00002 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00002 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 14F-3 0.00001
47 2 H 1S 0.00000 0.06808
48 2S 0.00000 0.07240 0.16746
49 3S 0.00000 0.00730 0.03140 0.01384
50 4S 0.00000 -0.00003 0.00000 0.00015 0.00001
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00009
52 5PY 0.00000 0.00022
53 5PZ 0.00000 0.00000 0.00080
54 6PX 0.00015 0.00000 0.00000 0.00062
55 6PY 0.00000 0.00038 0.00000 0.00000 0.00169
56 6PZ 0.00000 0.00000 0.00088 0.00000 0.00000
57 7PX 0.00001 0.00000 0.00000 0.00011 0.00000
58 7PY 0.00000 0.00006 0.00000 0.00000 0.00056
59 7PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6PZ 0.00337
57 7PX 0.00000 0.00006
58 7PY 0.00000 0.00000 0.00052
59 7PZ -0.00023 0.00000 0.00000 0.00020
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00010
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00002
62 8D-1 0.00000 0.00005
63 8D+2 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69
66 9D+1 0.00005
67 9D-1 0.00000 0.00010
68 9D+2 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.96291 0.98146 0.98146 0.00000
2 2S 1.04407 0.52203 0.52203 0.00000
3 3S 0.24729 0.12365 0.12365 0.00000
4 4S 0.67184 0.33592 0.33592 0.00000
5 5S 0.04364 0.02182 0.02182 0.00000
6 6PX 0.28313 0.28313 0.00000 0.28313
7 6PY 0.52968 0.26484 0.26484 0.00000
8 6PZ 0.38809 0.19405 0.19405 0.00000
9 7PX 0.46129 0.46129 0.00000 0.46129
10 7PY 0.86807 0.43404 0.43404 0.00000
11 7PZ 0.67130 0.33565 0.33565 0.00000
12 8PX 0.22816 0.22816 0.00000 0.22816
13 8PY 0.51938 0.25969 0.25969 0.00000
14 8PZ 0.30793 0.15397 0.15397 0.00000
15 9PX 0.00527 0.00527 0.00000 0.00527
16 9PY 0.02489 0.01244 0.01244 0.00000
17 9PZ 0.00762 0.00381 0.00381 0.00000
18 10D 0 0.00151 0.00075 0.00075 0.00000
19 10D+1 0.00009 0.00009 0.00000 0.00009
20 10D-1 0.00018 0.00009 0.00009 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00844 0.00422 0.00422 0.00000
24 11D+1 0.00050 0.00050 0.00000 0.00050
25 11D-1 0.00099 0.00050 0.00050 0.00000
26 11D+2 0.00001 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00035 -0.00017 -0.00017 0.00000
29 12D+1 0.00020 0.00020 0.00000 0.00020
30 12D-1 0.00044 0.00022 0.00022 0.00000
31 12D+2 0.00002 0.00001 0.00001 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00035 0.00018 0.00018 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00005 0.00003 0.00003 0.00000
36 13F+2 0.00001 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00004 0.00004 0.00000 0.00004
39 13F-3 0.00002 0.00001 0.00001 0.00000
40 14F 0 0.00035 0.00017 0.00017 0.00000
41 14F+1 -0.00002 -0.00002 0.00000 -0.00002
42 14F-1 0.00003 0.00001 0.00001 0.00000
43 14F+2 0.00001 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00004 0.00004 0.00000 0.00004
46 14F-3 0.00002 0.00001 0.00001 0.00000
47 2 H 1S 0.24506 0.12253 0.12253 0.00000
48 2S 0.38358 0.19179 0.19179 0.00000
49 3S 0.00293 0.00147 0.00147 0.00000
50 4S -0.00127 -0.00064 -0.00064 0.00000
51 5PX 0.00189 0.00189 0.00000 0.00189
52 5PY 0.00431 0.00215 0.00215 0.00000
53 5PZ 0.01246 0.00623 0.00623 0.00000
54 6PX 0.01124 0.01124 0.00000 0.01124
55 6PY 0.02759 0.01379 0.01379 0.00000
56 6PZ 0.00685 0.00343 0.00343 0.00000
57 7PX 0.00310 0.00310 0.00000 0.00310
58 7PY 0.01406 0.00703 0.00703 0.00000
59 7PZ -0.00676 -0.00338 -0.00338 0.00000
60 8D 0 0.00227 0.00113 0.00113 0.00000
61 8D+1 0.00131 0.00131 0.00000 0.00131
62 8D-1 0.00282 0.00141 0.00141 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.00017 -0.00009 -0.00009 0.00000
66 9D+1 0.00376 0.00376 0.00000 0.00376
67 9D-1 0.00748 0.00374 0.00374 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 O 8.038529 0.238965
2 H 0.238965 0.483541
Atomic-Atomic Spin Densities.
1 2
1 O 0.958824 0.019878
2 H 0.019878 0.001421
Mulliken charges and spin densities:
1 2
1 O -0.277494 0.978702
2 H 0.277494 0.021298
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>= 15.4236
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.7663 Tot= 1.7663
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4370 YY= -6.7263 ZZ= -4.5139
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.1221 YY= -1.1672 ZZ= 1.0452
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0780 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1639 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.2297 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.8226 YYYY= -5.8245 ZZZZ= -5.3496 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.6082 XXZZ= -1.7860 YYZZ= -2.1438
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.336925730687D+00 E-N=-1.879402954887D+02 KE= 7.533339705903D+01
Symmetry A1 KE= 6.815789903626D+01
Symmetry A2 KE= 3.342716029025D-36
Symmetry B1 KE= 2.493750081862D+00
Symmetry B2 KE= 4.681747940909D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.639554 29.203811
2 O -1.377519 2.784153
3 O -0.679854 2.090985
4 O -0.646776 2.340874
5 O -0.556688 2.493750
6 V 0.029716 0.089426
7 V 0.136539 0.299782
8 V 0.153245 0.245199
9 V 0.162511 0.280083
10 V 0.183232 0.391980
11 V 0.261810 0.408784
12 V 0.268249 0.335450
13 V 0.274446 0.346604
14 V 0.425697 1.049118
15 V 0.627399 0.890300
16 V 0.637749 0.715605
17 V 0.646133 0.803393
18 V 0.713847 0.831545
19 V 0.727148 0.832731
20 V 0.855718 1.404903
21 V 0.873275 1.098617
22 V 0.882178 1.427748
23 V 0.928452 1.635605
24 V 0.936840 0.983536
25 V 0.937798 1.015916
26 V 0.980896 1.506780
27 V 0.998140 1.788952
28 V 1.007401 1.585275
29 V 1.492447 1.814268
30 V 1.510158 1.817560
31 V 1.698317 2.604425
32 V 2.021532 3.172874
33 V 2.042973 2.154481
34 V 2.042983 2.154455
35 V 2.098775 2.683155
36 V 2.100192 2.682506
37 V 2.251299 2.652537
38 V 2.286225 2.652196
39 V 2.317811 2.483069
40 V 2.318998 2.473006
41 V 2.452567 3.365556
42 V 2.481420 3.472395
43 V 2.728735 3.170122
44 V 2.765183 3.168069
45 V 3.566913 4.639006
46 V 4.019427 4.359773
47 V 4.023484 4.359824
48 V 4.023632 8.158649
49 V 4.076481 8.120058
50 V 4.295186 5.012937
51 V 4.307126 5.032337
52 V 4.629285 7.755169
53 V 5.093975 6.761099
54 V 5.237730 6.825445
55 V 5.275487 6.847399
56 V 6.138246 9.084130
57 V 6.433840 7.405502
58 V 6.433864 7.405696
59 V 6.592919 7.618521
60 V 6.594063 7.626704
61 V 6.969010 9.553338
62 V 6.970009 9.552796
63 V 7.122040 8.202168
64 V 7.163893 8.201778
65 V 7.170594 9.781650
66 V 7.227126 9.782524
67 V 7.353604 10.194651
68 V 7.678172 11.455454
69 V 12.789593 32.522293
Total kinetic energy from orbitals= 7.782714714089D+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 3.805544 -1.908783 -1.896761
2 Atom -0.029322 -0.118373 0.147695
--------------------------------------------------------
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 -1.9088 138.118 49.284 46.071 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 3.8055 -275.366 -98.258 -91.852 1.0000 0.0000 0.0000
Baa -0.1184 -63.158 -22.536 -21.067 0.0000 1.0000 0.0000
2 H(1) Bbb -0.0293 -15.645 -5.582 -5.219 1.0000 0.0000 0.0000
Bcc 0.1477 78.803 28.119 26.286 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 09:05:41 2019, MaxMem= 13421772800 cpu: 8.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1O1(2)\LOOS\05-Apr-2
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\O\H,1,0.9761
3331\\Version=ES64L-G09RevD.01\HF=-75.4163822\MP2=-75.6266654\MP3=-75.
6381437\PUHF=-75.4163822\PMP2-0=-75.6266654\MP4SDQ=-75.639328\CCSD=-75
.6395699\CCSD(T)=-75.6455469\RMSD=8.192e-10\PG=C*V [C*(H1O1)]\\@
In the race for quality, there is no finish line.
-- David T. Kearns
Job cpu time: 0 days 0 hours 57 minutes 57.7 seconds.
File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 09:05:41 2019.
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