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srDFT_G2/G09/Large_core/Molecules/avdz/O2.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=O2.inp
Output=O2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-111066.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111067.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
O
O 1 r
Variables:
r 1.20639
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 16
AtmWgt= 15.9949146 15.9949146
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 8.0000000 8.0000000
Leave Link 101 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.206391
---------------------------------------------------------------------
Stoichiometry O2(3)
Framework group D*H[C*(O.O)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.603195
2 8 0 0.000000 0.000000 -0.603195
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499
Leave Link 202 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 50 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.139873997233
0.7896000000D-01 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.139873997233
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.139873997233
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.139873997233
0.6856000000D-01 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.139873997233
0.1185000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.139873997233
0.3320000000D+00 0.1000000000D+01
Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.139873997233
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.139873997233
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.139873997233
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.139873997233
0.7896000000D-01 0.1000000000D+01
Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.139873997233
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.139873997233
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.139873997233
0.6856000000D-01 0.1000000000D+01
Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.139873997233
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.139873997233
0.3320000000D+00 0.1000000000D+01
There are 13 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 5 symmetry adapted cartesian basis functions of B2G symmetry.
There are 5 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 13 symmetry adapted cartesian basis functions of B1U symmetry.
There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
There are 11 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 11 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
46 basis functions, 86 primitive gaussians, 50 cartesian basis functions
9 alpha electrons 7 beta electrons
nuclear repulsion energy 28.0732783428 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= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 46 RedAO= T EigKep= 1.03D-03 NBF= 11 2 5 5 2 11 5 5
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5
Leave Link 302 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 3.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -149.567256740563
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
(SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU)
(PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (SGG) (PIG)
(PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU)
(DLTU) (SGU) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 3-SGG.
Leave Link 401 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 3.9
(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=1457813.
IVT= 27818 IEndB= 27818 NGot= 13421772800 MDV= 13421584109
LenX= 13421584109 LenY= 13421581168
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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -149.601286225511
DIIS: error= 3.73D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -149.601286225511 IErMin= 1 ErrMin= 3.73D-02
ErrMax= 3.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-02 BMatP= 5.85D-02
IDIUse=3 WtCom= 6.27D-01 WtEn= 3.73D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.296 Goal= None Shift= 0.000
GapD= 0.296 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.15D-03 MaxDP=7.15D-02 OVMax= 7.52D-02
Cycle 2 Pass 1 IDiag 1:
E= -149.609635096015 Delta-E= -0.008348870504 Rises=F Damp=T
DIIS: error= 1.97D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -149.609635096015 IErMin= 2 ErrMin= 1.97D-02
ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.85D-02
IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01
Coeff-Com: -0.763D+00 0.176D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.613D+00 0.161D+01
Gap= 0.257 Goal= None Shift= 0.000
RMSDP=4.68D-03 MaxDP=5.75D-02 DE=-8.35D-03 OVMax= 9.15D-02
Cycle 3 Pass 1 IDiag 1:
E= -149.614780772816 Delta-E= -0.005145676801 Rises=F Damp=F
DIIS: error= 1.40D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -149.614780772816 IErMin= 3 ErrMin= 1.40D-02
ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-03 BMatP= 1.44D-02
IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01
Coeff-Com: -0.467D+00 0.898D+00 0.569D+00
Coeff-En: 0.000D+00 0.432D-02 0.996D+00
Coeff: -0.401D+00 0.772D+00 0.629D+00
Gap= 0.268 Goal= None Shift= 0.000
RMSDP=4.18D-03 MaxDP=5.27D-02 DE=-5.15D-03 OVMax= 5.38D-02
Cycle 4 Pass 1 IDiag 1:
E= -149.619960254471 Delta-E= -0.005179481654 Rises=F Damp=F
DIIS: error= 2.42D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -149.619960254471 IErMin= 4 ErrMin= 2.42D-03
ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 3.55D-03
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02
Coeff-Com: -0.155D+00 0.298D+00 0.661D-01 0.791D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.152D+00 0.291D+00 0.645D-01 0.796D+00
Gap= 0.264 Goal= None Shift= 0.000
RMSDP=5.35D-04 MaxDP=6.51D-03 DE=-5.18D-03 OVMax= 6.74D-03
Cycle 5 Pass 1 IDiag 1:
E= -149.620127932226 Delta-E= -0.000167677755 Rises=F Damp=F
DIIS: error= 1.20D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -149.620127932226 IErMin= 5 ErrMin= 1.20D-03
ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 1.36D-04
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02
Coeff-Com: -0.412D-01 0.771D-01-0.350D-01-0.140D+00 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.407D-01 0.762D-01-0.346D-01-0.139D+00 0.114D+01
Gap= 0.265 Goal= None Shift= 0.000
RMSDP=3.21D-04 MaxDP=4.02D-03 DE=-1.68D-04 OVMax= 4.54D-03
Cycle 6 Pass 1 IDiag 1:
E= -149.620173801824 Delta-E= -0.000045869598 Rises=F Damp=F
DIIS: error= 3.75D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -149.620173801824 IErMin= 6 ErrMin= 3.75D-04
ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 3.36D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03
Coeff-Com: -0.143D-02 0.357D-02-0.102D-01-0.965D-01-0.834D-03 0.111D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.143D-02 0.356D-02-0.101D-01-0.961D-01-0.831D-03 0.110D+01
Gap= 0.264 Goal= None Shift= 0.000
RMSDP=1.40D-04 MaxDP=1.78D-03 DE=-4.59D-05 OVMax= 1.84D-03
Cycle 7 Pass 1 IDiag 1:
E= -149.620178022446 Delta-E= -0.000004220621 Rises=F Damp=F
DIIS: error= 1.43D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -149.620178022446 IErMin= 7 ErrMin= 1.43D-05
ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 2.49D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.165D-03 0.279D-03 0.118D-02 0.835D-02-0.164D-01-0.717D-01
Coeff-Com: 0.108D+01
Coeff: -0.165D-03 0.279D-03 0.118D-02 0.835D-02-0.164D-01-0.717D-01
Coeff: 0.108D+01
Gap= 0.265 Goal= None Shift= 0.000
RMSDP=3.38D-06 MaxDP=4.08D-05 DE=-4.22D-06 OVMax= 4.86D-05
Cycle 8 Pass 1 IDiag 1:
E= -149.620178028153 Delta-E= -0.000000005708 Rises=F Damp=F
DIIS: error= 2.18D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -149.620178028153 IErMin= 8 ErrMin= 2.18D-06
ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 4.39D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.736D-04-0.152D-03 0.195D-04 0.497D-03 0.468D-02-0.235D-01
Coeff-Com: -0.178D+00 0.120D+01
Coeff: 0.736D-04-0.152D-03 0.195D-04 0.497D-03 0.468D-02-0.235D-01
Coeff: -0.178D+00 0.120D+01
Gap= 0.264 Goal= None Shift= 0.000
RMSDP=1.05D-06 MaxDP=1.35D-05 DE=-5.71D-09 OVMax= 1.33D-05
Cycle 9 Pass 1 IDiag 1:
E= -149.620178028318 Delta-E= -0.000000000164 Rises=F Damp=F
DIIS: error= 7.29D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -149.620178028318 IErMin= 9 ErrMin= 7.29D-07
ErrMax= 7.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-12 BMatP= 1.11D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.105D-04 0.195D-04 0.340D-04 0.582D-04-0.589D-03 0.313D-02
Coeff-Com: 0.190D-01-0.152D+00 0.113D+01
Coeff: -0.105D-04 0.195D-04 0.340D-04 0.582D-04-0.589D-03 0.313D-02
Coeff: 0.190D-01-0.152D+00 0.113D+01
Gap= 0.264 Goal= None Shift= 0.000
RMSDP=3.22D-07 MaxDP=4.10D-06 DE=-1.64D-10 OVMax= 4.18D-06
Cycle 10 Pass 1 IDiag 1:
E= -149.620178028333 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 1.11D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -149.620178028333 IErMin=10 ErrMin= 1.11D-07
ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 9.15D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.306D-06 0.803D-06-0.356D-05-0.183D-04-0.347D-04 0.116D-03
Coeff-Com: 0.221D-02-0.146D-01 0.490D-02 0.101D+01
Coeff: -0.306D-06 0.803D-06-0.356D-05-0.183D-04-0.347D-04 0.116D-03
Coeff: 0.221D-02-0.146D-01 0.490D-02 0.101D+01
Gap= 0.264 Goal= None Shift= 0.000
RMSDP=4.08D-08 MaxDP=5.18D-07 DE=-1.52D-11 OVMax= 5.28D-07
Cycle 11 Pass 1 IDiag 1:
E= -149.620178028333 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.67D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -149.620178028333 IErMin=11 ErrMin= 2.67D-09
ErrMax= 2.67D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-16 BMatP= 1.95D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.414D-07-0.105D-06 0.268D-06 0.251D-05 0.827D-05-0.270D-04
Coeff-Com: -0.594D-03 0.354D-02-0.616D-02-0.173D+00 0.118D+01
Coeff: 0.414D-07-0.105D-06 0.268D-06 0.251D-05 0.827D-05-0.270D-04
Coeff: -0.594D-03 0.354D-02-0.616D-02-0.173D+00 0.118D+01
Gap= 0.264 Goal= None Shift= 0.000
RMSDP=1.07D-09 MaxDP=1.32D-08 DE=-3.13D-13 OVMax= 1.42D-08
SCF Done: E(ROHF) = -149.620178028 A.U. after 11 cycles
NFock= 11 Conv=0.11D-08 -V/T= 2.0017
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 1.493699531252D+02 PE=-4.108835987964D+02 EE= 8.382018930007D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Thu Apr 4 19:18:45 2019, MaxMem= 13421772800 cpu: 9.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 6.31D-05
Largest core mixing into a valence orbital is 2.47D-05
Largest valence mixing into a core orbital is 8.95D-05
Largest core mixing into a valence orbital is 5.11D-05
Range of M.O.s used for correlation: 3 46
NBasis= 46 NAE= 9 NBE= 7 NFC= 2 NFV= 0
NROrb= 44 NOA= 7 NOB= 5 NVA= 37 NVB= 39
**** Warning!!: The largest alpha MO coefficient is 0.13358668D+02
**** Warning!!: The largest beta MO coefficient is 0.14204553D+02
Singles contribution to E2= -0.1323999664D-01
Leave Link 801 at Thu Apr 4 19:18:45 2019, MaxMem= 13421772800 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13421563273
LASXX= 33515 LTotXX= 33515 LenRXX= 70823
LTotAB= 37308 MaxLAS= 224224 LenRXY= 0
NonZer= 104338 LenScr= 720896 LnRSAI= 224224
LnScr1= 720896 LExtra= 0 Total= 1736839
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 5 LenV= 13421563273
LASXX= 25106 LTotXX= 25106 LenRXX= 44777
LTotAB= 19671 MaxLAS= 160160 LenRXY= 0
NonZer= 69883 LenScr= 720896 LnRSAI= 160160
LnScr1= 720896 LExtra= 0 Total= 1646729
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 5.
(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 = 0.1180417841D-01 E2= -0.4973142761D-01
alpha-beta T2 = 0.7468544877D-01 E2= -0.2676152853D+00
beta-beta T2 = 0.2977604659D-01 E2= -0.6951700673D-01
ANorm= 0.1060139228D+01
E2 = -0.4001037163D+00 EUMP2 = -0.15002028174465D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.14962017803D+03 E(PMP2)= -0.15002028174D+03
Leave Link 804 at Thu Apr 4 19:18:45 2019, MaxMem= 13421772800 cpu: 4.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927.
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= 1081 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= 102
NAB= 35 NAA= 21 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
MP4(R+Q)= -0.14935480D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.8317442D-02 conv= 1.00D-05.
RLE energy= -0.3935087321
E3= 0.21385893D-01 EROMP3= -0.14999889585D+03
E4(SDQ)= -0.11526058D-01 ROMP4(SDQ)= -0.15001042191D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.39338509 E(Corr)= -150.01356312
NORM(A)= 0.10574587D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 5.0298483D-01 conv= 1.00D-05.
RLE energy= -0.3881645533
DE(Corr)= -0.37151850 E(CORR)= -149.99169653 Delta= 2.19D-02
NORM(A)= 0.10550698D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.7221611D-01 conv= 1.00D-05.
RLE energy= -0.3877798315
DE(Corr)= -0.37533868 E(CORR)= -149.99551670 Delta=-3.82D-03
NORM(A)= 0.10550361D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.5067640D-01 conv= 1.00D-05.
RLE energy= -0.3863933064
DE(Corr)= -0.38209660 E(CORR)= -150.00227463 Delta=-6.76D-03
NORM(A)= 0.10560421D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.4627364D-02 conv= 1.00D-05.
RLE energy= -0.3870551098
DE(Corr)= -0.38794200 E(CORR)= -150.00812003 Delta=-5.85D-03
NORM(A)= 0.10561753D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.6824403D-03 conv= 1.00D-05.
RLE energy= -0.3869588109
DE(Corr)= -0.38694883 E(CORR)= -150.00712686 Delta= 9.93D-04
NORM(A)= 0.10561589D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 7.3210228D-04 conv= 1.00D-05.
RLE energy= -0.3869634150
DE(Corr)= -0.38696918 E(CORR)= -150.00714721 Delta=-2.04D-05
NORM(A)= 0.10561629D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.1530830D-04 conv= 1.00D-05.
RLE energy= -0.3869674580
DE(Corr)= -0.38696767 E(CORR)= -150.00714570 Delta= 1.51D-06
NORM(A)= 0.10561634D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 7.5046093D-05 conv= 1.00D-05.
RLE energy= -0.3869670097
DE(Corr)= -0.38696671 E(CORR)= -150.00714474 Delta= 9.64D-07
NORM(A)= 0.10561634D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.7727606D-05 conv= 1.00D-05.
RLE energy= -0.3869670560
DE(Corr)= -0.38696704 E(CORR)= -150.00714507 Delta=-3.34D-07
NORM(A)= 0.10561633D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 6.0431312D-06 conv= 1.00D-05.
RLE energy= -0.3869669965
DE(Corr)= -0.38696699 E(CORR)= -150.00714502 Delta= 4.96D-08
NORM(A)= 0.10561633D+01
CI/CC converged in 11 iterations to DelEn= 4.96D-08 Conv= 1.00D-07 ErrA1= 6.04D-06 Conv= 1.00D-05
Largest amplitude= 8.49D-02
Time for triples= 3086.53 seconds.
T4(CCSD)= -0.13102564D-01
T5(CCSD)= -0.15520333D-03
CCSD(T)= -0.15002040279D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:21:11 2019, MaxMem= 13421772800 cpu: 3370.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
(SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU)
(SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG)
(PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU)
(DLTU) (SGU) (PIG) (PIG) (SGU)
The electronic state is 3-SGG.
Alpha occ. eigenvalues -- -20.76136 -20.76077 -1.71525 -1.19472 -0.82445
Alpha occ. eigenvalues -- -0.82445 -0.77359 -0.53356 -0.53356
Alpha virt. eigenvalues -- 0.12073 0.16919 0.18183 0.18183 0.23747
Alpha virt. eigenvalues -- 0.23747 0.24655 0.38528 0.50046 0.81407
Alpha virt. eigenvalues -- 0.81407 0.98406 1.02487 1.02487 1.14018
Alpha virt. eigenvalues -- 1.14018 1.21382 1.23878 1.23878 1.26048
Alpha virt. eigenvalues -- 1.26048 1.36138 1.53695 1.67474 1.67474
Alpha virt. eigenvalues -- 2.40893 3.09701 3.09701 3.28776 3.33374
Alpha virt. eigenvalues -- 3.33374 3.52703 3.52703 3.61103 3.98184
Alpha virt. eigenvalues -- 3.98184 4.23328
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -20.76136 -20.76077 -1.71525 -1.19472 -0.82445
1 1 O 1S 0.70521 0.70536 -0.15162 -0.15961 -0.05209
2 2S 0.01095 0.01184 0.32940 0.35450 0.11686
3 3S -0.00223 -0.01416 0.26486 0.53276 0.23438
4 4S 0.00031 -0.00508 0.00078 0.11269 0.03779
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00146 -0.00110 -0.15919 0.14177 0.45755
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00099 0.00861 -0.05203 -0.02132 0.24350
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00014 0.00108 0.00661 -0.01849 0.00211
14 8D 0 -0.00003 0.00045 0.02365 -0.00971 -0.02645
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00094 -0.00249 0.01400 0.02090 -0.02443
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.70521 -0.70536 -0.15162 0.15961 -0.05209
25 2S 0.01095 -0.01184 0.32940 -0.35450 0.11686
26 3S -0.00223 0.01416 0.26486 -0.53276 0.23438
27 4S 0.00031 0.00508 0.00078 -0.11269 0.03779
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00146 -0.00110 0.15919 0.14177 -0.45755
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ -0.00099 0.00861 0.05203 -0.02132 -0.24350
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00014 0.00108 -0.00661 -0.01849 -0.00211
37 8D 0 -0.00003 -0.00045 0.02365 0.00971 -0.02645
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00094 0.00249 0.01400 -0.02090 -0.02443
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V
Eigenvalues -- -0.82445 -0.77359 -0.53356 -0.53356 0.12073
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02992
2 2S 0.00000 0.00000 0.00000 0.00000 0.05711
3 3S 0.00000 0.00000 0.00000 0.00000 0.41937
4 4S 0.00000 0.00000 0.00000 0.00000 6.44720
5 5PX 0.44611 0.00000 0.00000 0.53403 0.00000
6 5PY 0.00000 0.44611 0.53403 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02528
8 6PX 0.26894 0.00000 0.00000 0.39500 0.00000
9 6PY 0.00000 0.26894 0.39500 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.42465
11 7PX 0.01354 0.00000 0.00000 0.05277 0.00000
12 7PY 0.00000 0.01354 0.05277 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -2.57619
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01080
15 8D+1 -0.02778 0.00000 0.00000 0.00700 0.00000
16 8D-1 0.00000 -0.02778 0.00700 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.12351
20 9D+1 -0.01715 0.00000 0.00000 -0.01095 0.00000
21 9D-1 0.00000 -0.01715 -0.01095 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.02992
25 2S 0.00000 0.00000 0.00000 0.00000 -0.05711
26 3S 0.00000 0.00000 0.00000 0.00000 -0.41937
27 4S 0.00000 0.00000 0.00000 0.00000 -6.44720
28 5PX 0.44611 0.00000 0.00000 -0.53403 0.00000
29 5PY 0.00000 0.44611 -0.53403 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02528
31 6PX 0.26894 0.00000 0.00000 -0.39500 0.00000
32 6PY 0.00000 0.26894 -0.39500 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.42465
34 7PX 0.01354 0.00000 0.00000 -0.05277 0.00000
35 7PY 0.00000 0.01354 -0.05277 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 -2.57619
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.01080
38 8D+1 0.02778 0.00000 0.00000 0.00700 0.00000
39 8D-1 0.00000 0.02778 0.00700 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.12351
43 9D+1 0.01715 0.00000 0.00000 -0.01095 0.00000
44 9D-1 0.00000 0.01715 -0.01095 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.16919 0.18183 0.18183 0.23747 0.23747
1 1 O 1S 0.03993 0.00000 0.00000 0.00000 0.00000
2 2S -0.05122 0.00000 0.00000 0.00000 0.00000
3 3S -0.45649 0.00000 0.00000 0.00000 0.00000
4 4S 0.83500 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.11370 -0.09628 0.00000
6 5PY 0.00000 -0.11370 0.00000 0.00000 -0.09628
7 5PZ -0.08275 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.23325 -0.21964 0.00000
9 6PY 0.00000 -0.23325 0.00000 0.00000 -0.21964
10 6PZ -0.17122 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.61135 1.90753 0.00000
12 7PY 0.00000 0.61135 0.00000 0.00000 1.90753
13 7PZ 0.77463 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00203 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.01046 0.00828 0.00000
16 8D-1 0.00000 0.01046 0.00000 0.00000 0.00828
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00436 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 -0.00318 -0.03042 0.00000
21 9D-1 0.00000 -0.00318 0.00000 0.00000 -0.03042
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.03993 0.00000 0.00000 0.00000 0.00000
25 2S -0.05122 0.00000 0.00000 0.00000 0.00000
26 3S -0.45649 0.00000 0.00000 0.00000 0.00000
27 4S 0.83500 0.00000 0.00000 0.00000 0.00000
28 5PX 0.00000 0.00000 -0.11370 0.09628 0.00000
29 5PY 0.00000 -0.11370 0.00000 0.00000 0.09628
30 5PZ 0.08275 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 -0.23325 0.21964 0.00000
32 6PY 0.00000 -0.23325 0.00000 0.00000 0.21964
33 6PZ 0.17122 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.61135 -1.90753 0.00000
35 7PY 0.00000 0.61135 0.00000 0.00000 -1.90753
36 7PZ -0.77463 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00203 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 -0.01046 0.00828 0.00000
39 8D-1 0.00000 -0.01046 0.00000 0.00000 0.00828
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00436 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00318 -0.03042 0.00000
44 9D-1 0.00000 0.00318 0.00000 0.00000 -0.03042
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(SGG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.24655 0.38528 0.50046 0.81407 0.81407
1 1 O 1S -0.03303 0.05022 -0.06960 0.00000 0.00000
2 2S 0.04050 -0.23875 0.08641 0.00000 0.00000
3 3S 0.56485 0.69611 1.26588 0.00000 0.00000
4 4S -0.25843 13.73453 5.70492 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01675 0.13575 -0.48437 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01474 -1.45486 -1.71616 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 1.22578 -3.92148 -1.38535 0.00000 0.00000
14 8D 0 0.02658 0.00868 -0.02338 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.00447 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00447
19 9D 0 -0.08574 0.48209 0.13271 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.59500 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.59500
24 2 O 1S -0.03303 -0.05022 0.06960 0.00000 0.00000
25 2S 0.04050 0.23875 -0.08641 0.00000 0.00000
26 3S 0.56485 -0.69611 -1.26588 0.00000 0.00000
27 4S -0.25843 -13.73453 -5.70492 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.01675 0.13575 -0.48437 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.01474 -1.45486 -1.71616 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ -1.22578 -3.92148 -1.38535 0.00000 0.00000
37 8D 0 0.02658 -0.00868 0.02338 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 -0.00447 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00447
42 9D 0 -0.08574 -0.48209 -0.13271 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.59500 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.59500
21 22 23 24 25
(SGG)--V (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
Eigenvalues -- 0.98406 1.02487 1.02487 1.14018 1.14018
1 1 O 1S -0.01394 0.00000 0.00000 0.00000 0.00000
2 2S 0.10094 0.00000 0.00000 0.00000 0.00000
3 3S -0.67863 0.00000 0.00000 0.00000 0.00000
4 4S 0.19992 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.05069 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.05069 0.00000 0.00000
7 5PZ -0.21882 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.43374 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.43374 0.00000 0.00000
10 6PZ 0.32762 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.15215 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.15215 0.00000 0.00000
13 7PZ -0.77842 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00470 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00753 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00753 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.02066 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.02066
19 9D 0 0.78935 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.66850 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.66850 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.94341 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.94341
24 2 O 1S -0.01394 0.00000 0.00000 0.00000 0.00000
25 2S 0.10094 0.00000 0.00000 0.00000 0.00000
26 3S -0.67863 0.00000 0.00000 0.00000 0.00000
27 4S 0.19992 0.00000 0.00000 0.00000 0.00000
28 5PX 0.00000 -0.05069 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 -0.05069 0.00000 0.00000
30 5PZ 0.21882 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.43374 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.43374 0.00000 0.00000
33 6PZ -0.32762 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 -0.15215 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 -0.15215 0.00000 0.00000
36 7PZ 0.77842 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00470 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 -0.00753 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 -0.00753 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.02066 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.02066
42 9D 0 0.78935 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 -0.66850 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 -0.66850 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 -0.94341 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.94341
26 27 28 29 30
(SGU)--V (PIG)--V (PIG)--V (PIU)--V (PIU)--V
Eigenvalues -- 1.21382 1.23878 1.23878 1.26048 1.26048
1 1 O 1S -0.11926 0.00000 0.00000 0.00000 0.00000
2 2S -0.12237 0.00000 0.00000 0.00000 0.00000
3 3S 6.40944 0.00000 0.00000 0.00000 0.00000
4 4S 11.17529 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.51475 0.00000 -0.70142 0.00000
6 5PY 0.00000 0.00000 -0.51475 0.00000 -0.70142
7 5PZ 0.32950 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.11645 0.00000 0.73212 0.00000
9 6PY 0.00000 0.00000 0.11645 0.00000 0.73212
10 6PZ -6.37627 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.75247 0.00000 -0.26249 0.00000
12 7PY 0.00000 0.00000 -0.75247 0.00000 -0.26249
13 7PZ -2.67248 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.02375 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.02582 0.00000 0.01392 0.00000
16 8D-1 0.00000 0.00000 -0.02582 0.00000 0.01392
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 1.90138 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.93148 0.00000 -0.10891 0.00000
21 9D-1 0.00000 0.00000 0.93148 0.00000 -0.10891
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.11926 0.00000 0.00000 0.00000 0.00000
25 2S 0.12237 0.00000 0.00000 0.00000 0.00000
26 3S -6.40944 0.00000 0.00000 0.00000 0.00000
27 4S -11.17529 0.00000 0.00000 0.00000 0.00000
28 5PX 0.00000 0.51475 0.00000 -0.70142 0.00000
29 5PY 0.00000 0.00000 0.51475 0.00000 -0.70142
30 5PZ 0.32950 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 -0.11645 0.00000 0.73212 0.00000
32 6PY 0.00000 0.00000 -0.11645 0.00000 0.73212
33 6PZ -6.37627 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.75247 0.00000 -0.26249 0.00000
35 7PY 0.00000 0.00000 0.75247 0.00000 -0.26249
36 7PZ -2.67248 0.00000 0.00000 0.00000 0.00000
37 8D 0 -0.02375 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 -0.02582 0.00000 -0.01392 0.00000
39 8D-1 0.00000 0.00000 -0.02582 0.00000 -0.01392
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -1.90138 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.93148 0.00000 0.10891 0.00000
44 9D-1 0.00000 0.00000 0.93148 0.00000 0.10891
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(SGU)--V (SGG)--V (PIG)--V (PIG)--V (SGG)--V
Eigenvalues -- 1.36138 1.53695 1.67474 1.67474 2.40893
1 1 O 1S -0.03799 0.04100 0.00000 0.00000 0.02302
2 2S 0.21546 -0.77220 0.00000 0.00000 1.19319
3 3S 1.28931 1.52222 0.00000 0.00000 -0.27879
4 4S 2.10503 -0.57570 0.00000 0.00000 -0.07555
5 5PX 0.00000 0.00000 -0.41579 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.41579 0.00000
7 5PZ -0.57446 -0.50150 0.00000 0.00000 -0.55164
8 6PX 0.00000 0.00000 2.53981 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 2.53981 0.00000
10 6PZ -0.69623 0.79103 0.00000 0.00000 0.85123
11 7PX 0.00000 0.00000 -0.17613 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.17613 0.00000
13 7PZ -0.66783 0.00980 0.00000 0.00000 0.12156
14 8D 0 -0.08231 0.02751 0.00000 0.00000 0.17183
15 8D+1 0.00000 0.00000 0.03707 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.03707 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.99559 -0.45203 0.00000 0.00000 -1.06222
20 9D+1 0.00000 0.00000 -1.85996 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -1.85996 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.03799 0.04100 0.00000 0.00000 0.02302
25 2S -0.21546 -0.77220 0.00000 0.00000 1.19319
26 3S -1.28931 1.52222 0.00000 0.00000 -0.27879
27 4S -2.10503 -0.57570 0.00000 0.00000 -0.07555
28 5PX 0.00000 0.00000 0.41579 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.41579 0.00000
30 5PZ -0.57446 0.50150 0.00000 0.00000 0.55164
31 6PX 0.00000 0.00000 -2.53981 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 -2.53981 0.00000
33 6PZ -0.69623 -0.79103 0.00000 0.00000 -0.85123
34 7PX 0.00000 0.00000 0.17613 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.17613 0.00000
36 7PZ -0.66783 -0.00980 0.00000 0.00000 -0.12156
37 8D 0 0.08231 0.02751 0.00000 0.00000 0.17183
38 8D+1 0.00000 0.00000 0.03707 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.03707 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.99559 -0.45203 0.00000 0.00000 -1.06222
43 9D+1 0.00000 0.00000 -1.85996 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 -1.85996 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(PIU)--V (PIU)--V (SGG)--V (DLTG)-- (DLTG)--
Eigenvalues -- 3.09701 3.09701 3.28776 3.33374 3.33374
1 1 O 1S 0.00000 0.00000 0.02713 0.00000 0.00000
2 2S 0.00000 0.00000 -0.17177 0.00000 0.00000
3 3S 0.00000 0.00000 0.37798 0.00000 0.00000
4 4S 0.00000 0.00000 -0.10456 0.00000 0.00000
5 5PX 0.00000 0.02890 0.00000 0.00000 0.00000
6 5PY 0.02890 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.18863 0.00000 0.00000
8 6PX 0.00000 -0.11726 0.00000 0.00000 0.00000
9 6PY -0.11726 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.04589 0.00000 0.00000
11 7PX 0.00000 0.02746 0.00000 0.00000 0.00000
12 7PY 0.02746 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.25906 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.73907 0.00000 0.00000
15 8D+1 0.00000 0.79058 0.00000 0.00000 0.00000
16 8D-1 0.79058 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.81602
18 8D-2 0.00000 0.00000 0.00000 0.81602 0.00000
19 9D 0 0.00000 0.00000 -0.47309 0.00000 0.00000
20 9D+1 0.00000 -0.49730 0.00000 0.00000 0.00000
21 9D-1 -0.49730 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.36850
23 9D-2 0.00000 0.00000 0.00000 -0.36850 0.00000
24 2 O 1S 0.00000 0.00000 0.02713 0.00000 0.00000
25 2S 0.00000 0.00000 -0.17177 0.00000 0.00000
26 3S 0.00000 0.00000 0.37798 0.00000 0.00000
27 4S 0.00000 0.00000 -0.10456 0.00000 0.00000
28 5PX 0.00000 0.02890 0.00000 0.00000 0.00000
29 5PY 0.02890 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.18863 0.00000 0.00000
31 6PX 0.00000 -0.11726 0.00000 0.00000 0.00000
32 6PY -0.11726 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.04589 0.00000 0.00000
34 7PX 0.00000 0.02746 0.00000 0.00000 0.00000
35 7PY 0.02746 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 -0.25906 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.73907 0.00000 0.00000
38 8D+1 0.00000 -0.79058 0.00000 0.00000 0.00000
39 8D-1 -0.79058 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.81602
41 8D-2 0.00000 0.00000 0.00000 0.81602 0.00000
42 9D 0 0.00000 0.00000 -0.47309 0.00000 0.00000
43 9D+1 0.00000 0.49730 0.00000 0.00000 0.00000
44 9D-1 0.49730 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.36850
46 9D-2 0.00000 0.00000 0.00000 -0.36850 0.00000
41 42 43 44 45
(DLTU)-- (DLTU)-- (SGU)--V (PIG)--V (PIG)--V
Eigenvalues -- 3.52703 3.52703 3.61103 3.98184 3.98184
1 1 O 1S 0.00000 0.00000 -0.17610 0.00000 0.00000
2 2S 0.00000 0.00000 -2.38228 0.00000 0.00000
3 3S 0.00000 0.00000 13.20648 0.00000 0.00000
4 4S 0.00000 0.00000 6.94121 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.05073 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.05073
7 5PZ 0.00000 0.00000 -0.22626 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.57085 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.57085
10 6PZ 0.00000 0.00000 -8.92991 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.18788 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.18788
13 7PZ 0.00000 0.00000 -1.54448 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.02641 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.92109 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.92109
17 8D+2 0.00000 0.84289 0.00000 0.00000 0.00000
18 8D-2 0.84289 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 2.72986 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 -0.83261 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.83261
22 9D+2 0.00000 -0.53228 0.00000 0.00000 0.00000
23 9D-2 -0.53228 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.17610 0.00000 0.00000
25 2S 0.00000 0.00000 2.38228 0.00000 0.00000
26 3S 0.00000 0.00000 -13.20648 0.00000 0.00000
27 4S 0.00000 0.00000 -6.94121 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.05073 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 0.05073
30 5PZ 0.00000 0.00000 -0.22626 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 -0.57085 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 -0.57085
33 6PZ 0.00000 0.00000 -8.92991 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 -0.18788 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.18788
36 7PZ 0.00000 0.00000 -1.54448 0.00000 0.00000
37 8D 0 0.00000 0.00000 -0.02641 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.92109 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.92109
40 8D+2 0.00000 -0.84289 0.00000 0.00000 0.00000
41 8D-2 -0.84289 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 -2.72986 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 -0.83261 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.83261
45 9D+2 0.00000 0.53228 0.00000 0.00000 0.00000
46 9D-2 0.53228 0.00000 0.00000 0.00000 0.00000
46
(SGU)--V
Eigenvalues -- 4.23328
1 1 O 1S -0.05384
2 2S -0.04871
3 3S 0.52846
4 4S -0.86917
5 5PX 0.00000
6 5PY 0.00000
7 5PZ -0.30212
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -0.29207
11 7PX 0.00000
12 7PY 0.00000
13 7PZ 0.29578
14 8D 0 1.05600
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 9D 0 -0.35464
20 9D+1 0.00000
21 9D-1 0.00000
22 9D+2 0.00000
23 9D-2 0.00000
24 2 O 1S 0.05384
25 2S 0.04871
26 3S -0.52846
27 4S 0.86917
28 5PX 0.00000
29 5PY 0.00000
30 5PZ -0.30212
31 6PX 0.00000
32 6PY 0.00000
33 6PZ -0.29207
34 7PX 0.00000
35 7PY 0.00000
36 7PZ 0.29578
37 8D 0 -1.05600
38 8D+1 0.00000
39 8D-1 0.00000
40 8D+2 0.00000
41 8D-2 0.00000
42 9D 0 0.35464
43 9D+1 0.00000
44 9D-1 0.00000
45 9D+2 0.00000
46 9D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04603
2 2S -0.09653 0.24809
3 3S -0.14896 0.30331 0.40913
4 4S -0.02344 0.04457 0.06917 0.01415
5 5PX 0.00000 0.00000 0.00000 0.00000 0.48420
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.02413 0.05126 0.14063 0.03315 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.33092
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00538 0.00387 0.03181 0.00672 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03422
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00250 -0.00412 -0.00762 -0.00200 0.00000
14 8D 0 -0.00036 0.00126 -0.00512 -0.00208 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00865
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00660 0.00913 0.00916 0.00146 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01350
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00002 -0.00008 0.04108 0.01970 0.00000
25 2S -0.00008 -0.00353 -0.07409 -0.03521 0.00000
26 3S 0.04108 -0.07409 -0.15894 -0.05104 0.00000
27 4S 0.01970 -0.03521 -0.05104 -0.01130 0.00000
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6 5PY 0.48420
7 5PZ 0.00000 0.25480
8 6PX 0.00000 0.00000 0.22835
9 6PY 0.33092 0.00000 0.00000 0.22835
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11 7PX 0.00297
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15 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00082
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27 4S 0.06917 0.01415
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29 5PY 0.00000 0.00000 0.00000 0.48420
30 5PZ -0.14063 -0.03315 0.00000 0.00000 0.25480
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31 6PX 0.22835
32 6PY 0.00000 0.22835
33 6PZ 0.00000 0.00000 0.06253
34 7PX 0.02449 0.00000 0.00000 0.00297
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36 7PZ 0.00039
37 8D 0 -0.00028 0.00135
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41 8D-2 0.00000
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45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 9D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04603
2 2S -0.09653 0.24809
3 3S -0.14896 0.30331 0.40913
4 4S -0.02344 0.04457 0.06917 0.01415
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6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00538 0.00387 0.03181 0.00672 0.00000
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25 2S -0.00008 -0.00353 -0.07409 -0.03521 0.00000
26 3S 0.04108 -0.07409 -0.15894 -0.05104 0.00000
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30 5PZ -0.02267 0.04923 0.01046 -0.00119 0.00000
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32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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26 3S 0.00000 -0.01046 0.00000 0.00000 0.05477
27 4S 0.00000 0.00119 0.00000 0.00000 0.01161
28 5PX 0.00000 0.00000 0.11998 0.00000 0.00000
29 5PY 0.19901 0.00000 0.00000 0.11998 0.00000
30 5PZ 0.00000 -0.21460 0.00000 0.00000 -0.12273
31 6PX 0.00000 0.00000 0.07233 0.00000 0.00000
32 6PY 0.11998 0.00000 0.00000 0.07233 0.00000
33 6PZ 0.00000 -0.12273 0.00000 0.00000 -0.06147
34 7PX 0.00000 0.00000 0.00364 0.00000 0.00000
35 7PY 0.00604 0.00000 0.00000 0.00364 0.00000
36 7PZ 0.00000 -0.00254 0.00000 0.00000 0.00023
37 8D 0 0.00000 -0.01449 0.00000 0.00000 -0.00788
38 8D+1 0.00000 0.00000 0.00747 0.00000 0.00000
39 8D-1 0.01239 0.00000 0.00000 0.00747 0.00000
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43 9D+1 0.00000 0.00000 0.00461 0.00000 0.00000
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11 7PX 0.00018
12 7PY 0.00000 0.00018
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36 7PZ 0.00000 0.00000 0.00029 0.00008 0.00000
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42 9D 0 0.00000 0.00000 0.00043 0.00118 0.00000
43 9D+1 0.00023 0.00000 0.00000 0.00000 -0.00048
44 9D-1 0.00000 0.00023 0.00000 0.00000 0.00000
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46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8D-1 0.00077
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00124
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00029
21 9D-1 0.00048 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00000 0.00358 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00564 0.00000
26 3S 0.00000 0.00000 0.00000 -0.01319 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00328 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00765
29 5PY -0.01239 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.01637 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00461
32 6PY -0.00747 0.00000 0.00000 0.00000 0.00000
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34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00023
35 7PY -0.00038 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 -0.00043 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00118 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00048
39 8D-1 -0.00077 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00035 0.00000
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44 9D-1 -0.00048 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00029
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00000 1.04603
25 2S 0.00000 0.00000 0.00000 -0.09653 0.24809
26 3S 0.00000 0.00000 0.00000 -0.14896 0.30331
27 4S 0.00000 0.00000 0.00000 -0.02344 0.04457
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY -0.00765 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.02413 -0.05126
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY -0.00461 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 -0.00538 -0.00387
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY -0.00023 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 -0.00250 0.00412
37 8D 0 0.00000 0.00000 0.00000 -0.00036 0.00126
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 -0.00048 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 -0.00660 0.00913
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 -0.00029 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.40913
27 4S 0.06917 0.01415
28 5PX 0.00000 0.00000 0.19901
29 5PY 0.00000 0.00000 0.00000 0.19901
30 5PZ -0.14063 -0.03315 0.00000 0.00000 0.25480
31 6PX 0.00000 0.00000 0.11998 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.11998 0.00000
33 6PZ -0.03181 -0.00672 0.00000 0.00000 0.11666
34 7PX 0.00000 0.00000 0.00604 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00604 0.00000
36 7PZ 0.00762 0.00200 0.00000 0.00000 -0.00271
37 8D 0 -0.00512 -0.00208 0.00000 0.00000 0.01725
38 8D+1 0.00000 0.00000 0.01239 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.01239 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00916 0.00146 0.00000 0.00000 0.01044
43 9D+1 0.00000 0.00000 0.00765 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00765 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PX 0.07233
32 6PY 0.00000 0.07233
33 6PZ 0.00000 0.00000 0.06253
34 7PX 0.00364 0.00000 0.00000 0.00018
35 7PY 0.00000 0.00364 0.00000 0.00000 0.00018
36 7PZ 0.00000 0.00000 0.00057 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00746 0.00000 0.00000
38 8D+1 0.00747 0.00000 0.00000 0.00038 0.00000
39 8D-1 0.00000 0.00747 0.00000 0.00000 0.00038
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00714 0.00000 0.00000
43 9D+1 0.00461 0.00000 0.00000 0.00023 0.00000
44 9D-1 0.00000 0.00461 0.00000 0.00000 0.00023
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PZ 0.00039
37 8D 0 -0.00028 0.00135
38 8D+1 0.00000 0.00000 0.00077
39 8D-1 0.00000 0.00000 0.00000 0.00077
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00035 0.00077 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00048 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00048 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D-2 0.00000
42 9D 0 0.00000 0.00124
43 9D+1 0.00000 0.00000 0.00029
44 9D-1 0.00000 0.00000 0.00000 0.00029
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 9D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.09205
2 2S -0.04347 0.49619
3 3S -0.05476 0.48057 0.81825
4 4S -0.00328 0.03458 0.10094 0.02831
5 5PX 0.00000 0.00000 0.00000 0.00000 0.68321
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.22602
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00526
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00332 0.00184 0.00000
25 2S 0.00000 -0.00059 -0.03560 -0.01870 0.00000
26 3S 0.00332 -0.03560 -0.14491 -0.05380 0.00000
27 4S 0.00184 -0.01870 -0.05380 -0.01840 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00457
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.00047 0.01311 0.00406 -0.00016 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00458
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00271 -0.01756 -0.06475 -0.00683 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00150
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00052 -0.00508 -0.01206 -0.00229 0.00000
37 8D 0 -0.00018 0.00303 0.00127 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00295
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00098 -0.00565 -0.01047 -0.00048 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00290
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.68321
7 5PZ 0.00000 0.50960
8 6PX 0.00000 0.00000 0.30068
9 6PY 0.22602 0.00000 0.00000 0.30068
10 6PZ 0.00000 0.11696 0.00000 0.00000 0.12506
11 7PX 0.00000 0.00000 0.01606 0.00000 0.00000
12 7PY 0.00526 0.00000 0.00000 0.01606 0.00000
13 7PZ 0.00000 -0.00071 0.00000 0.00000 0.00066
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 -0.00047 0.00000 0.00000 0.00271
25 2S 0.00000 0.01311 0.00000 0.00000 -0.01756
26 3S 0.00000 0.00406 0.00000 0.00000 -0.06475
27 4S 0.00000 -0.00016 0.00000 0.00000 -0.00683
28 5PX 0.00000 0.00000 0.00458 0.00000 0.00000
29 5PY 0.00457 0.00000 0.00000 0.00458 0.00000
30 5PZ 0.00000 0.08294 0.00000 0.00000 0.05063
31 6PX 0.00000 0.00000 -0.00556 0.00000 0.00000
32 6PY 0.00458 0.00000 0.00000 -0.00556 0.00000
33 6PZ 0.00000 0.05063 0.00000 0.00000 0.02590
34 7PX 0.00000 0.00000 -0.00582 0.00000 0.00000
35 7PY -0.00150 0.00000 0.00000 -0.00582 0.00000
36 7PZ 0.00000 -0.00016 0.00000 0.00000 0.00009
37 8D 0 0.00000 0.00700 0.00000 0.00000 0.00046
38 8D+1 0.00000 0.00000 0.00281 0.00000 0.00000
39 8D-1 0.00295 0.00000 0.00000 0.00281 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00398 0.00000 0.00000 -0.00168
43 9D+1 0.00000 0.00000 0.00264 0.00000 0.00000
44 9D-1 0.00290 0.00000 0.00000 0.00264 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00315
12 7PY 0.00000 0.00315
13 7PZ 0.00000 0.00000 0.00078
14 8D 0 0.00000 0.00000 0.00000 0.00271
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00159
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00080 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00045
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00052 -0.00018 0.00000
25 2S 0.00000 0.00000 -0.00508 0.00303 0.00000
26 3S 0.00000 0.00000 -0.01206 0.00127 0.00000
27 4S 0.00000 0.00000 -0.00229 0.00000 0.00000
28 5PX -0.00150 0.00000 0.00000 0.00000 0.00295
29 5PY 0.00000 -0.00150 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.00016 0.00700 0.00000
31 6PX -0.00582 0.00000 0.00000 0.00000 0.00281
32 6PY 0.00000 -0.00582 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00009 0.00046 0.00000
34 7PX -0.00202 0.00000 0.00000 0.00000 0.00003
35 7PY 0.00000 -0.00202 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00032 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00058 0.00000
38 8D+1 0.00003 0.00000 0.00000 0.00000 0.00035
39 8D-1 0.00000 0.00003 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00012 -0.00005 0.00000
43 9D+1 -0.00002 0.00000 0.00000 0.00000 0.00023
44 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00159
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00247
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00071
21 9D-1 0.00045 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00000 0.00098 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00565 0.00000
26 3S 0.00000 0.00000 0.00000 -0.01047 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00048 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00290
29 5PY 0.00295 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00398 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00264
32 6PY 0.00281 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 -0.00168 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002
35 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00012 0.00000
37 8D 0 0.00000 0.00000 0.00000 -0.00005 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00023
39 8D-1 0.00035 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 -0.00009 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00014
44 9D-1 0.00023 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00071
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00000 0.00000 2.09205
25 2S 0.00000 0.00000 0.00000 -0.04347 0.49619
26 3S 0.00000 0.00000 0.00000 -0.05476 0.48057
27 4S 0.00000 0.00000 0.00000 -0.00328 0.03458
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00290 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00264 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY -0.00002 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00023 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.81825
27 4S 0.10094 0.02831
28 5PX 0.00000 0.00000 0.68321
29 5PY 0.00000 0.00000 0.00000 0.68321
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.50960
31 6PX 0.00000 0.00000 0.22602 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.22602 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.11696
34 7PX 0.00000 0.00000 0.00526 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00526 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00071
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PX 0.30068
32 6PY 0.00000 0.30068
33 6PZ 0.00000 0.00000 0.12506
34 7PX 0.01606 0.00000 0.00000 0.00315
35 7PY 0.00000 0.01606 0.00000 0.00000 0.00315
36 7PZ 0.00000 0.00000 0.00066 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PZ 0.00078
37 8D 0 0.00000 0.00271
38 8D+1 0.00000 0.00000 0.00159
39 8D-1 0.00000 0.00000 0.00000 0.00159
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00080 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00045 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00045 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D-2 0.00000
42 9D 0 0.00000 0.00247
43 9D+1 0.00000 0.00000 0.00071
44 9D-1 0.00000 0.00000 0.00000 0.00071
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 9D-2 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99926 0.99963 0.99963 0.00000
2 2S 0.90082 0.45041 0.45041 0.00000
3 3S 1.03206 0.51603 0.51603 0.00000
4 4S 0.06173 0.03087 0.03087 0.00000
5 5PX 0.92799 0.63685 0.29114 0.34571
6 5PY 0.92799 0.63685 0.29114 0.34571
7 5PZ 0.78679 0.39339 0.39339 0.00000
8 6PX 0.54141 0.34731 0.19409 0.15322
9 6PY 0.54141 0.34731 0.19409 0.15322
10 6PZ 0.23164 0.11582 0.11582 0.00000
11 7PX 0.01514 0.00975 0.00538 0.00437
12 7PY 0.01514 0.00975 0.00538 0.00437
13 7PZ -0.01782 -0.00891 -0.00891 0.00000
14 8D 0 0.01562 0.00781 0.00781 0.00000
15 8D+1 0.00842 0.00463 0.00378 0.00085
16 8D-1 0.00842 0.00463 0.00378 0.00085
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.01009 -0.00504 -0.00504 0.00000
20 9D+1 0.00705 0.00145 0.00561 -0.00416
21 9D-1 0.00705 0.00145 0.00561 -0.00416
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 1.99926 0.99963 0.99963 0.00000
25 2S 0.90082 0.45041 0.45041 0.00000
26 3S 1.03206 0.51603 0.51603 0.00000
27 4S 0.06173 0.03087 0.03087 0.00000
28 5PX 0.92799 0.63685 0.29114 0.34571
29 5PY 0.92799 0.63685 0.29114 0.34571
30 5PZ 0.78679 0.39339 0.39339 0.00000
31 6PX 0.54141 0.34731 0.19409 0.15322
32 6PY 0.54141 0.34731 0.19409 0.15322
33 6PZ 0.23164 0.11582 0.11582 0.00000
34 7PX 0.01514 0.00975 0.00538 0.00437
35 7PY 0.01514 0.00975 0.00538 0.00437
36 7PZ -0.01782 -0.00891 -0.00891 0.00000
37 8D 0 0.01562 0.00781 0.00781 0.00000
38 8D+1 0.00842 0.00463 0.00378 0.00085
39 8D-1 0.00842 0.00463 0.00378 0.00085
40 8D+2 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.01009 -0.00504 -0.00504 0.00000
43 9D+1 0.00705 0.00145 0.00561 -0.00416
44 9D-1 0.00705 0.00145 0.00561 -0.00416
45 9D+2 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 O 8.309823 -0.309823
2 O -0.309823 8.309823
Atomic-Atomic Spin Densities.
1 2
1 O 1.373446 -0.373446
2 O -0.373446 1.373446
Mulliken charges and spin densities:
1 2
1 O 0.000000 1.000000
2 O 0.000000 1.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 1.000000
2 O 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 43.5139
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.1298 YY= -10.1298 ZZ= -10.3061
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0587 YY= 0.0587 ZZ= -0.1175
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7.2446 YYYY= -7.2446 ZZZZ= -27.9697 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.4149 XXZZ= -6.1743 YYZZ= -6.1743
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.807327834277D+01 E-N=-4.108835989032D+02 KE= 1.493699531252D+02
Symmetry AG KE= 6.950953389264D+01
Symmetry B1G KE= 2.384947335428D-34
Symmetry B2G KE= 3.003686325456D+00
Symmetry B3G KE= 3.003686325456D+00
Symmetry AU KE= 9.321311999175D-34
Symmetry B1U KE= 6.504266398447D+01
Symmetry B2U KE= 4.405191298582D+00
Symmetry B3U KE= 4.405191298582D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -20.761360 29.211152
2 (SGU)--O -20.760770 29.215854
3 (SGG)--O -1.715254 2.894231
4 (SGU)--O -1.194723 3.305478
5 (SGG)--O -0.824446 2.649384
6 (PIU)--O -0.824446 2.202596
7 (PIU)--O -0.773590 2.202596
8 (PIG)--O -0.533559 3.003686
9 (PIG)--O -0.533559 3.003686
10 (SGU)--V 0.120735 0.239430
11 (SGG)--V 0.169194 0.427508
12 (PIU)--V 0.181829 0.342423
13 (PIU)--V 0.181829 0.342423
14 (PIG)--V 0.237473 0.343877
15 (PIG)--V 0.237473 0.343877
16 (SGG)--V 0.246555 0.392077
17 (SGU)--V 0.385275 1.055835
18 (SGU)--V 0.500459 3.252671
19 (DLTG)--V 0.814072 1.073024
20 (DLTG)--V 0.814072 1.073024
21 (SGG)--V 0.984060 1.556292
22 (PIU)--V 1.024870 1.341152
23 (PIU)--V 1.024870 1.341152
24 (DLTU)--V 1.140179 1.353065
25 (DLTU)--V 1.140179 1.353065
26 (SGU)--V 1.213819 2.559858
27 (PIG)--V 1.238777 2.714064
28 (PIG)--V 1.238777 2.714064
29 (PIU)--V 1.260477 3.840043
30 (PIU)--V 1.260477 3.840043
31 (SGU)--V 1.361382 3.473866
32 (SGG)--V 1.536954 3.910338
33 (PIG)--V 1.674739 2.484707
34 (PIG)--V 1.674739 2.484707
35 (SGG)--V 2.408933 4.583825
36 (PIU)--V 3.097014 4.416620
37 (PIU)--V 3.097014 4.416620
38 (SGG)--V 3.287761 5.042681
39 (DLTG)--V 3.333740 4.667726
40 (DLTG)--V 3.333740 4.667726
41 (DLTU)--V 3.527030 4.902054
42 (DLTU)--V 3.527030 4.902054
43 (SGU)--V 3.611033 5.342345
44 (PIG)--V 3.981841 5.471058
45 (PIG)--V 3.981841 5.471058
46 (SGU)--V 4.233284 6.191351
Total kinetic energy from orbitals= 1.553773257761D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.062647 1.062647 -2.125294
2 Atom 1.062647 1.062647 -2.125294
--------------------------------------------------------
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 -2.1253 153.785 54.874 51.297 0.0000 0.0000 1.0000
1 O(17) Bbb 1.0626 -76.892 -27.437 -25.649 0.0763 0.9971 0.0000
Bcc 1.0626 -76.892 -27.437 -25.649 0.9971 -0.0763 0.0000
Baa -2.1253 153.785 54.874 51.297 0.0000 0.0000 1.0000
2 O(17) Bbb 1.0626 -76.892 -27.437 -25.649 0.0000 1.0000 0.0000
Bcc 1.0626 -76.892 -27.437 -25.649 1.0000 0.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:21:11 2019, MaxMem= 13421772800 cpu: 6.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O2(3)\LOOS\04-Apr-201
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\O\O,1,1.206390
68\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-149.620178\MP2=-150.02028
17\MP3=-149.9988959\PUHF=-149.620178\PMP2-0=-150.0202817\MP4SDQ=-150.0
104219\CCSD=-150.007145\CCSD(T)=-150.0204028\RMSD=1.065e-09\PG=D*H [C*
(O1.O1)]\\@
SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED
YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO
NOTHING AND SUCCEEDED.
-- FROM THE BACK OF A SUGAR PACKET
Job cpu time: 0 days 0 hours 56 minutes 52.4 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:21:12 2019.
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