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srDFT_G2/G09/Small_core/Molecules/avdz/H2O.out
Pierre-Francois Loos 322bb66fe2 aug
2019-04-05 20:48:30 +02:00

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Entering Gaussian System, Link 0=g09
Input=H2O.inp
Output=H2O.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7265.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7266.
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
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 15:44:21 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 OH
H 1 OH 2 HOH
Variables:
OH 0.9621
HOH 103.71685
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 16 1 1
AtmWgt= 15.9949146 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 15:44:21 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.962102
3 1 0 0.934663 0.000000 -0.228137
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.962102 0.000000
3 H 0.962102 1.513362 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
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 0.118840
2 1 0 0.000000 0.756681 -0.475361
3 1 0 0.000000 -0.756681 -0.475361
---------------------------------------------------------------------
Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917
Leave Link 202 at Fri Apr 5 15:44:21 2019, MaxMem= 33554432 cpu: 0.0
(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: 2 primitive shells out of 39 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368
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 0.224575418368
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 0.224575418368
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368
0.7896000000D-01 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.224575418368
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 0.224575418368
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.224575418368
0.6856000000D-01 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.224575418368
0.1185000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.224575418368
0.3320000000D+00 0.1000000000D+01
Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.429920183864 -0.898301673472
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.429920183864 -0.898301673472
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.429920183864 -0.898301673472
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.429920183864 -0.898301673472
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.429920183864 -0.898301673472
0.1410000000D+00 0.1000000000D+01
Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.429920183864 -0.898301673472
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.429920183864 -0.898301673472
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.429920183864 -0.898301673472
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.429920183864 -0.898301673472
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.429920183864 -0.898301673472
0.1410000000D+00 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 12 symmetry adapted cartesian basis functions of B2 symmetry.
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 12 symmetry adapted basis functions of B2 symmetry.
41 basis functions, 65 primitive gaussians, 43 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1500165173 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 15:44:21 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 41 RedAO= T EigKep= 2.82D-03 NBF= 18 4 7 12
NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12
Leave Link 302 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -76.1247990015993
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.2
(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=1235537.
IVT= 24789 IEndB= 24789 NGot= 33554432 MDV= 33329397
LenX= 33329397 LenY= 33327107
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= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -75.9655260171301
DIIS: error= 5.33D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -75.9655260171301 IErMin= 1 ErrMin= 5.33D-02
ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01
IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.459 Goal= None Shift= 0.000
GapD= 0.459 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.24D-03 MaxDP=1.16D-01 OVMax= 1.19D-01
Cycle 2 Pass 1 IDiag 1:
E= -76.0093037618102 Delta-E= -0.043777744680 Rises=F Damp=F
DIIS: error= 4.17D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.0093037618102 IErMin= 2 ErrMin= 4.17D-02
ErrMax= 4.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-02 BMatP= 1.16D-01
IDIUse=3 WtCom= 5.83D-01 WtEn= 4.17D-01
Coeff-Com: 0.373D+00 0.627D+00
Coeff-En: 0.212D+00 0.788D+00
Coeff: 0.306D+00 0.694D+00
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=2.94D-03 MaxDP=5.43D-02 DE=-4.38D-02 OVMax= 5.87D-02
Cycle 3 Pass 1 IDiag 1:
E= -76.0401309718496 Delta-E= -0.030827210039 Rises=F Damp=F
DIIS: error= 6.05D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.0401309718496 IErMin= 3 ErrMin= 6.05D-03
ErrMax= 6.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 4.49D-02
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.05D-02
Coeff-Com: -0.379D-01 0.966D-01 0.941D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.356D-01 0.907D-01 0.945D+00
Gap= 0.543 Goal= None Shift= 0.000
RMSDP=4.82D-04 MaxDP=8.40D-03 DE=-3.08D-02 OVMax= 9.55D-03
Cycle 4 Pass 1 IDiag 1:
E= -76.0410401003374 Delta-E= -0.000909128488 Rises=F Damp=F
DIIS: error= 7.11D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.0410401003374 IErMin= 4 ErrMin= 7.11D-04
ErrMax= 7.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 1.21D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03
Coeff-Com: 0.909D-02-0.461D-01-0.326D+00 0.136D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.902D-02-0.458D-01-0.324D+00 0.136D+01
Gap= 0.544 Goal= None Shift= 0.000
RMSDP=1.10D-04 MaxDP=1.22D-03 DE=-9.09D-04 OVMax= 2.13D-03
Cycle 5 Pass 1 IDiag 1:
E= -76.0410581496109 Delta-E= -0.000018049274 Rises=F Damp=F
DIIS: error= 1.75D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -76.0410581496109 IErMin= 5 ErrMin= 1.75D-04
ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 7.79D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
Coeff-Com: -0.414D-03 0.522D-02 0.332D-01-0.309D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.413D-03 0.521D-02 0.331D-01-0.308D+00 0.127D+01
Gap= 0.544 Goal= None Shift= 0.000
RMSDP=2.53D-05 MaxDP=3.83D-04 DE=-1.80D-05 OVMax= 5.16D-04
Cycle 6 Pass 1 IDiag 1:
E= -76.0410590396192 Delta-E= -0.000000890008 Rises=F Damp=F
DIIS: error= 3.23D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -76.0410590396192 IErMin= 6 ErrMin= 3.23D-05
ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.98D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.314D-03 0.119D-02 0.867D-02-0.120D-01-0.221D+00 0.122D+01
Coeff: -0.314D-03 0.119D-02 0.867D-02-0.120D-01-0.221D+00 0.122D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=4.11D-06 MaxDP=8.58D-05 DE=-8.90D-07 OVMax= 1.12D-04
Cycle 7 Pass 1 IDiag 1:
E= -76.0410590721185 Delta-E= -0.000000032499 Rises=F Damp=F
DIIS: error= 5.28D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -76.0410590721185 IErMin= 7 ErrMin= 5.28D-06
ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 1.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.125D-03-0.670D-03-0.485D-02 0.221D-01 0.278D-02-0.358D+00
Coeff-Com: 0.134D+01
Coeff: 0.125D-03-0.670D-03-0.485D-02 0.221D-01 0.278D-02-0.358D+00
Coeff: 0.134D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=8.42D-07 MaxDP=1.59D-05 DE=-3.25D-08 OVMax= 2.35D-05
Cycle 8 Pass 1 IDiag 1:
E= -76.0410590734612 Delta-E= -0.000000001343 Rises=F Damp=F
DIIS: error= 8.36D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -76.0410590734612 IErMin= 8 ErrMin= 8.36D-07
ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 5.33D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.246D-04 0.148D-03 0.111D-02-0.621D-02 0.679D-02 0.672D-01
Coeff-Com: -0.411D+00 0.134D+01
Coeff: -0.246D-04 0.148D-03 0.111D-02-0.621D-02 0.679D-02 0.672D-01
Coeff: -0.411D+00 0.134D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=1.93D-07 MaxDP=2.53D-06 DE=-1.34D-09 OVMax= 3.60D-06
Cycle 9 Pass 1 IDiag 1:
E= -76.0410590734968 Delta-E= -0.000000000036 Rises=F Damp=F
DIIS: error= 9.69D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -76.0410590734968 IErMin= 9 ErrMin= 9.69D-08
ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 1.40D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.290D-05-0.195D-04-0.156D-03 0.106D-02-0.174D-02-0.918D-02
Coeff-Com: 0.789D-01-0.354D+00 0.129D+01
Coeff: 0.290D-05-0.195D-04-0.156D-03 0.106D-02-0.174D-02-0.918D-02
Coeff: 0.789D-01-0.354D+00 0.129D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=2.61D-08 MaxDP=2.70D-07 DE=-3.56D-11 OVMax= 4.26D-07
Cycle 10 Pass 1 IDiag 1:
E= -76.0410590734974 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.93D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -76.0410590734974 IErMin=10 ErrMin= 2.93D-08
ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 2.63D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.136D-06 0.163D-05 0.182D-04-0.190D-03 0.527D-03 0.683D-03
Coeff-Com: -0.141D-01 0.802D-01-0.472D+00 0.141D+01
Coeff: -0.136D-06 0.163D-05 0.182D-04-0.190D-03 0.527D-03 0.683D-03
Coeff: -0.141D-01 0.802D-01-0.472D+00 0.141D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=6.13D-09 MaxDP=5.82D-08 DE=-5.40D-13 OVMax= 1.37D-07
SCF Done: E(ROHF) = -76.0410590735 A.U. after 10 cycles
NFock= 10 Conv=0.61D-08 -V/T= 2.0017
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.590924909450D+01 PE=-1.988038654184D+02 EE= 3.770354073308D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Range of M.O.s used for correlation: 1 41
NBasis= 41 NAE= 5 NBE= 5 NFC= 0 NFV= 0
NROrb= 41 NOA= 5 NOB= 5 NVA= 36 NVB= 36
Singles contribution to E2= -0.2716546777D-15
Leave Link 801 at Fri Apr 5 15:44:23 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 33354805
LASXX= 40559 LTotXX= 40559 LenRXX= 85709
LTotAB= 45150 MaxLAS= 141655 LenRXY= 0
NonZer= 126268 LenScr= 720896 LnRSAI= 141655
LnScr1= 720896 LExtra= 0 Total= 1669156
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 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.
ModeAB= 4 MOrb= 5 LenV= 33354805
LASXX= 40559 LTotXX= 40559 LenRXX= 75284
LTotAB= 34725 MaxLAS= 141655 LenRXY= 0
NonZer= 115843 LenScr= 720896 LnRSAI= 141655
LnScr1= 720896 LExtra= 0 Total= 1658731
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
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 = 0.7775810259D-02 E2= -0.2839611902D-01
alpha-beta T2 = 0.4394910830D-01 E2= -0.1655104940D+00
beta-beta T2 = 0.7775810259D-02 E2= -0.2839611902D-01
ANorm= 0.1029320518D+01
E2 = -0.2223027320D+00 EUMP2 = -0.76263361805533D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.76041059073D+02 E(PMP2)= -0.76263361806D+02
Leave Link 804 at Fri Apr 5 15:44:23 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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=1195296.
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= 861 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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.69919065D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.4410534D-02 conv= 1.00D-05.
RLE energy= -0.2197986058
E3= -0.44592511D-02 EROMP3= -0.76267821057D+02
E4(SDQ)= -0.32331628D-02 ROMP4(SDQ)= -0.76271054219D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.21977008 E(Corr)= -76.260829150
NORM(A)= 0.10285724D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.7830008D-01 conv= 1.00D-05.
RLE energy= -0.2204629414
DE(Corr)= -0.22398733 E(CORR)= -76.265046404 Delta=-4.22D-03
NORM(A)= 0.10286441D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.5400957D-01 conv= 1.00D-05.
RLE energy= -0.2255962830
DE(Corr)= -0.22470757 E(CORR)= -76.265766640 Delta=-7.20D-04
NORM(A)= 0.10305376D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.5813115D-02 conv= 1.00D-05.
RLE energy= -0.2359215429
DE(Corr)= -0.22726399 E(CORR)= -76.268323065 Delta=-2.56D-03
NORM(A)= 0.10379864D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1329689D-01 conv= 1.00D-05.
RLE energy= -0.2294835187
DE(Corr)= -0.23345714 E(CORR)= -76.274516209 Delta=-6.19D-03
NORM(A)= 0.10329013D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.9014028D-03 conv= 1.00D-05.
RLE energy= -0.2297860227
DE(Corr)= -0.22956832 E(CORR)= -76.270627397 Delta= 3.89D-03
NORM(A)= 0.10331425D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.5406789D-04 conv= 1.00D-05.
RLE energy= -0.2297862199
DE(Corr)= -0.22978836 E(CORR)= -76.270847435 Delta=-2.20D-04
NORM(A)= 0.10331470D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1664591D-04 conv= 1.00D-05.
RLE energy= -0.2297870370
DE(Corr)= -0.22978775 E(CORR)= -76.270846824 Delta= 6.11D-07
NORM(A)= 0.10331478D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.3416121D-05 conv= 1.00D-05.
RLE energy= -0.2297869056
DE(Corr)= -0.22978670 E(CORR)= -76.270845772 Delta= 1.05D-06
NORM(A)= 0.10331482D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.3593628D-05 conv= 1.00D-05.
RLE energy= -0.2297868579
DE(Corr)= -0.22978696 E(CORR)= -76.270846038 Delta=-2.66D-07
NORM(A)= 0.10331482D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.3217509D-06 conv= 1.00D-05.
RLE energy= -0.2297868884
DE(Corr)= -0.22978687 E(CORR)= -76.270845939 Delta= 9.93D-08
NORM(A)= 0.10331482D+01
CI/CC converged in 11 iterations to DelEn= 9.93D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05
Largest amplitude= 3.47D-02
Time for triples= 10.22 seconds.
T4(CCSD)= -0.56793284D-02
T5(CCSD)= 0.40568291D-03
CCSD(T)= -0.76276119585D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 13.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
(B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
(A1) (B1) (A1) (A2) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.57844 -1.35470 -0.71507 -0.58628 -0.50927
Alpha virt. eigenvalues -- 0.03529 0.05797 0.17399 0.19701 0.22241
Alpha virt. eigenvalues -- 0.23184 0.28896 0.33202 0.38589 0.40184
Alpha virt. eigenvalues -- 0.43191 0.53928 0.64716 0.65817 0.80756
Alpha virt. eigenvalues -- 0.93083 1.10227 1.11667 1.14841 1.30221
Alpha virt. eigenvalues -- 1.46442 1.48075 1.58305 2.00197 2.00666
Alpha virt. eigenvalues -- 2.10845 2.35723 2.47457 2.61908 2.71144
Alpha virt. eigenvalues -- 2.97219 3.67331 3.69019 3.70165 4.01626
Alpha virt. eigenvalues -- 4.30060
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -20.57844 -1.35470 -0.71507 -0.58628 -0.50927
1 1 O 1S 0.99719 -0.20880 0.00000 -0.06769 0.00000
2 2S 0.01629 0.44838 0.00000 0.15252 0.00000
3 3S -0.00723 0.37795 0.00000 0.31863 0.00000
4 4S -0.00448 0.05827 0.00000 0.07650 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.62870
6 5PY 0.00000 0.00000 0.49949 0.00000 0.00000
7 5PZ -0.00164 -0.07826 0.00000 0.54752 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.45032
9 6PY 0.00000 0.00000 0.19643 0.00000 0.00000
10 6PZ 0.00153 0.01813 0.00000 0.32286 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.06882
12 7PY 0.00000 0.00000 0.01932 0.00000 0.00000
13 7PZ 0.00067 -0.01141 0.00000 0.03860 0.00000
14 8D 0 0.00000 0.00289 0.00000 -0.01469 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01389
16 8D-1 0.00000 0.00000 -0.02860 0.00000 0.00000
17 8D+2 -0.00010 -0.00669 0.00000 0.00436 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00001 -0.00619 0.00000 -0.01575 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01936
21 9D-1 0.00000 0.00000 0.03050 0.00000 0.00000
22 9D+2 0.00027 0.01918 0.00000 -0.01120 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00034 0.20440 0.34801 -0.21290 0.00000
25 2S 0.00357 -0.02599 0.08082 -0.05870 0.00000
26 3S 0.00032 -0.00200 -0.00460 -0.00360 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.02601
28 4PY 0.00035 -0.03682 -0.02563 0.03096 0.00000
29 4PZ -0.00029 0.02248 0.03483 -0.00118 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.01596
31 5PY -0.00118 0.00495 -0.00372 0.00207 0.00000
32 5PZ 0.00102 -0.00808 0.00121 0.01331 0.00000
33 3 H 1S 0.00034 0.20440 -0.34801 -0.21290 0.00000
34 2S 0.00357 -0.02599 -0.08082 -0.05870 0.00000
35 3S 0.00032 -0.00200 0.00460 -0.00360 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.02601
37 4PY -0.00035 0.03682 -0.02563 -0.03096 0.00000
38 4PZ -0.00029 0.02248 -0.03483 -0.00118 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.01596
40 5PY 0.00118 -0.00495 -0.00372 -0.00207 0.00000
41 5PZ 0.00102 -0.00808 -0.00121 0.01331 0.00000
6 7 8 9 10
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.03529 0.05797 0.17399 0.19701 0.22241
1 1 O 1S -0.02786 0.00000 0.00739 0.00000 0.06018
2 2S 0.05299 0.00000 -0.08298 0.00000 -0.18337
3 3S 0.21979 0.00000 0.36428 0.00000 -0.00864
4 4S 1.55160 0.00000 4.10568 0.00000 2.79966
5 5PX 0.00000 0.00000 0.00000 -0.17470 0.00000
6 5PY 0.00000 -0.06672 0.00000 0.00000 0.00000
7 5PZ -0.06032 0.00000 0.17849 0.00000 0.05393
8 6PX 0.00000 0.00000 0.00000 -0.24841 0.00000
9 6PY 0.00000 -0.13780 0.00000 0.00000 0.00000
10 6PZ -0.13295 0.00000 0.00746 0.00000 -0.16941
11 7PX 0.00000 0.00000 0.00000 1.43879 0.00000
12 7PY 0.00000 -0.82390 0.00000 0.00000 0.00000
13 7PZ -0.21535 0.00000 -1.91825 0.00000 0.51521
14 8D 0 0.00261 0.00000 -0.01131 0.00000 0.00764
15 8D+1 0.00000 0.00000 0.00000 0.01713 0.00000
16 8D-1 0.00000 0.00103 0.00000 0.00000 0.00000
17 8D+2 -0.00012 0.00000 0.00309 0.00000 -0.00357
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00149 0.00000 0.03915 0.00000 -0.04228
20 9D+1 0.00000 0.00000 0.00000 -0.05816 0.00000
21 9D-1 0.00000 0.01891 0.00000 0.00000 0.00000
22 9D+2 -0.01032 0.00000 -0.04877 0.00000 -0.03077
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.01921 -0.00070 -0.01321 0.00000 0.04292
25 2S -0.47499 0.54455 -1.76961 0.00000 -0.42495
26 3S -0.83498 2.96450 -0.62773 0.00000 -0.67168
27 4PX 0.00000 0.00000 0.00000 0.00923 0.00000
28 4PY -0.00456 0.00071 0.03376 0.00000 0.01929
29 4PZ 0.00230 -0.00419 -0.02394 0.00000 -0.01133
30 5PX 0.00000 0.00000 0.00000 -0.27984 0.00000
31 5PY 0.08210 -0.10245 0.32872 0.00000 0.42312
32 5PZ -0.07754 0.12871 -0.16086 0.00000 -0.48031
33 3 H 1S -0.01921 0.00070 -0.01321 0.00000 0.04292
34 2S -0.47499 -0.54455 -1.76961 0.00000 -0.42495
35 3S -0.83498 -2.96450 -0.62773 0.00000 -0.67168
36 4PX 0.00000 0.00000 0.00000 0.00923 0.00000
37 4PY 0.00456 0.00071 -0.03376 0.00000 -0.01929
38 4PZ 0.00230 0.00419 -0.02394 0.00000 -0.01133
39 5PX 0.00000 0.00000 0.00000 -0.27984 0.00000
40 5PY -0.08210 -0.10245 -0.32872 0.00000 -0.42312
41 5PZ -0.07754 -0.12871 -0.16086 0.00000 -0.48031
11 12 13 14 15
(B2)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 0.23184 0.28896 0.33202 0.38589 0.40184
1 1 O 1S 0.00000 0.00000 -0.00931 0.00000 0.00622
2 2S 0.00000 0.00000 -0.00744 0.00000 -0.01560
3 3S 0.00000 0.00000 0.22352 0.00000 -0.01594
4 4S 0.00000 0.00000 4.33530 0.00000 4.41538
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.16826 -0.22477 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.09033 0.00000 -0.18865
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.25640 -0.27120 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.23659 0.00000 -0.77439
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 3.09490 -0.89277 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.59850 0.00000 -1.82506
14 8D 0 0.00000 0.00000 0.02487 0.00000 -0.01956
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00898 -0.01593 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.02498 0.00000 -0.00992
18 8D-2 0.00000 0.00000 0.00000 0.03917 0.00000
19 9D 0 0.00000 0.00000 -0.08581 0.00000 0.10435
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.09980 0.06971 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.10359 0.00000 0.01976
23 9D-2 0.00000 0.00000 0.00000 -0.12905 0.00000
24 2 H 1S -0.07879 0.12922 -0.11111 0.00000 -0.06257
25 2S -2.65822 0.96431 -2.34587 0.00000 -2.34775
26 3S -2.69318 -0.31210 -0.25318 0.00000 -0.28808
27 4PX 0.00000 0.00000 0.00000 0.00202 0.00000
28 4PY 0.03834 -0.01343 0.00945 0.00000 0.04879
29 4PZ -0.02237 -0.00019 -0.02919 0.00000 -0.00475
30 5PX 0.00000 0.00000 0.00000 1.14052 0.00000
31 5PY 0.59173 0.43307 -0.37798 0.00000 0.34743
32 5PZ -0.56090 -0.47804 -0.46888 0.00000 0.68693
33 3 H 1S 0.07879 -0.12922 -0.11111 0.00000 -0.06257
34 2S 2.65822 -0.96431 -2.34587 0.00000 -2.34775
35 3S 2.69318 0.31210 -0.25318 0.00000 -0.28808
36 4PX 0.00000 0.00000 0.00000 -0.00202 0.00000
37 4PY 0.03834 -0.01343 -0.00945 0.00000 -0.04879
38 4PZ 0.02237 0.00019 -0.02919 0.00000 -0.00475
39 5PX 0.00000 0.00000 0.00000 -1.14052 0.00000
40 5PY 0.59173 0.43307 0.37798 0.00000 -0.34743
41 5PZ 0.56090 0.47804 -0.46888 0.00000 0.68693
16 17 18 19 20
(B1)--V (B2)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 0.43191 0.53928 0.64716 0.65817 0.80756
1 1 O 1S 0.00000 0.00000 -0.11773 0.00000 0.00000
2 2S 0.00000 0.00000 0.03069 0.00000 0.00000
3 3S 0.00000 0.00000 2.79325 0.00000 0.00000
4 4S 0.00000 0.00000 5.84664 0.00000 0.00000
5 5PX -0.14977 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.07950 0.00000 -0.27183 0.26268
7 5PZ 0.00000 0.00000 -0.20108 0.00000 0.00000
8 6PX -0.64930 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.13197 0.00000 -1.79246 -0.39328
10 6PZ 0.00000 0.00000 -0.60936 0.00000 0.00000
11 7PX -1.15945 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -1.91667 0.00000 -2.48327 -1.21704
13 7PZ 0.00000 0.00000 -0.69742 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00951 0.00000 0.00000
15 8D+1 -0.02360 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.01737 0.00000 0.02488 0.05723
17 8D+2 0.00000 0.00000 -0.00810 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00339 0.00000 0.00000
20 9D+1 0.07309 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.04092 0.00000 0.10601 0.70742
22 9D+2 0.00000 0.00000 0.04792 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.03225 -0.15017 0.11705 -0.42374
25 2S 0.00000 -1.50280 -3.45368 8.42811 2.96040
26 3S 0.00000 0.75188 -0.55805 1.41367 0.20611
27 4PX 0.00148 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 -0.02272 -0.00719 -0.02486 -0.12800
29 4PZ 0.00000 -0.02372 -0.00187 0.04321 0.15989
30 5PX 1.19185 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 2.33447 1.32692 -3.19871 -0.50885
32 5PZ 0.00000 1.04420 -1.16776 1.69864 -0.04061
33 3 H 1S 0.00000 0.03225 -0.15017 -0.11705 0.42374
34 2S 0.00000 1.50280 -3.45368 -8.42811 -2.96040
35 3S 0.00000 -0.75188 -0.55805 -1.41367 -0.20611
36 4PX 0.00148 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 -0.02272 0.00719 -0.02486 -0.12800
38 4PZ 0.00000 0.02372 -0.00187 -0.04321 -0.15989
39 5PX 1.19185 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 2.33447 -1.32692 -3.19871 -0.50885
41 5PZ 0.00000 -1.04420 -1.16776 -1.69864 0.04061
21 22 23 24 25
(A1)--V (B1)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 0.93083 1.10227 1.11667 1.14841 1.30221
1 1 O 1S 0.00318 0.00000 0.01539 0.00000 -0.00962
2 2S -0.19939 0.00000 -0.01857 0.00000 -0.21239
3 3S 1.06256 0.00000 -0.56180 0.00000 1.59228
4 4S 4.74335 0.00000 -0.89918 0.00000 3.24055
5 5PX 0.00000 -0.19058 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.08256 0.00000 -0.12863 0.00000 0.52998
8 6PX 0.00000 -0.03090 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.27325 0.00000 0.09116 0.00000 -1.14522
11 7PX 0.00000 -0.72641 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -1.23433 0.00000 -0.48158 0.00000 -0.71475
14 8D 0 0.00055 0.00000 -0.01782 0.00000 0.00714
15 8D+1 0.00000 -0.02103 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.03796 0.00000 0.02013 0.00000 -0.09448
18 8D-2 0.00000 0.00000 0.00000 -0.01822 0.00000
19 9D 0 0.12001 0.00000 1.14198 0.00000 0.31706
20 9D+1 0.00000 1.12461 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.74211 0.00000 0.08803 0.00000 0.79389
23 9D-2 0.00000 0.00000 0.00000 1.23453 0.00000
24 2 H 1S 0.49512 0.00000 -0.10201 0.00000 0.49147
25 2S -3.25673 0.00000 0.64838 0.00000 -2.43941
26 3S -0.20314 0.00000 0.05809 0.00000 -0.15202
27 4PX 0.00000 -0.01747 0.00000 0.03669 0.00000
28 4PY 0.18121 0.00000 -0.09133 0.00000 0.33217
29 4PZ -0.09183 0.00000 -0.00168 0.00000 -0.18644
30 5PX 0.00000 0.58296 0.00000 -0.73424 0.00000
31 5PY 0.16958 0.00000 0.07956 0.00000 0.65764
32 5PZ -0.30545 0.00000 0.66554 0.00000 -0.11590
33 3 H 1S 0.49512 0.00000 -0.10201 0.00000 0.49147
34 2S -3.25673 0.00000 0.64838 0.00000 -2.43941
35 3S -0.20314 0.00000 0.05809 0.00000 -0.15202
36 4PX 0.00000 -0.01747 0.00000 -0.03669 0.00000
37 4PY -0.18121 0.00000 0.09133 0.00000 -0.33217
38 4PZ -0.09183 0.00000 -0.00168 0.00000 -0.18644
39 5PX 0.00000 0.58296 0.00000 0.73424 0.00000
40 5PY -0.16958 0.00000 -0.07956 0.00000 -0.65764
41 5PZ -0.30545 0.00000 0.66554 0.00000 -0.11590
26 27 28 29 30
(B2)--V (B1)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 1.46442 1.48075 1.58305 2.00197 2.00666
1 1 O 1S 0.00000 0.00000 0.05410 0.00000 0.00000
2 2S 0.00000 0.00000 -0.51484 0.00000 0.00000
3 3S 0.00000 0.00000 0.27998 0.00000 0.00000
4 4S 0.00000 0.00000 -1.59986 0.00000 0.00000
5 5PX 0.00000 -0.98221 0.00000 0.00000 0.00000
6 5PY 0.59299 0.00000 0.00000 -0.27578 0.00000
7 5PZ 0.00000 0.00000 -0.70574 0.00000 0.00000
8 6PX 0.00000 1.60423 0.00000 0.00000 0.00000
9 6PY -1.94683 0.00000 0.00000 0.79886 0.00000
10 6PZ 0.00000 0.00000 1.66158 0.00000 0.00000
11 7PX 0.00000 0.11220 0.00000 0.00000 0.00000
12 7PY -0.99915 0.00000 0.00000 1.00318 0.00000
13 7PZ 0.00000 0.00000 0.19547 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.00278 0.00000 0.00000
15 8D+1 0.00000 -0.00200 0.00000 0.00000 0.00000
16 8D-1 0.11257 0.00000 0.00000 0.06179 0.00000
17 8D+2 0.00000 0.00000 -0.04330 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.07437
19 9D 0 0.00000 0.00000 -0.14801 0.00000 0.00000
20 9D+1 0.00000 -0.39458 0.00000 0.00000 0.00000
21 9D-1 -0.76632 0.00000 0.00000 -0.64343 0.00000
22 9D+2 0.00000 0.00000 0.74625 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.85370
24 2 H 1S -0.34744 0.00000 0.86327 -0.45881 0.00000
25 2S 4.37299 0.00000 0.44677 -0.82841 0.00000
26 3S 0.22356 0.00000 0.15937 -0.45083 0.00000
27 4PX 0.00000 -0.00944 0.00000 0.00000 0.94382
28 4PY -0.27889 0.00000 0.07853 0.53013 0.00000
29 4PZ 0.30339 0.00000 0.06464 0.63049 0.00000
30 5PX 0.00000 -0.55468 0.00000 0.00000 -0.09234
31 5PY -1.23001 0.00000 -0.01889 -0.35077 0.00000
32 5PZ 1.04109 0.00000 -0.23555 -0.64272 0.00000
33 3 H 1S 0.34744 0.00000 0.86327 0.45881 0.00000
34 2S -4.37299 0.00000 0.44677 0.82841 0.00000
35 3S -0.22356 0.00000 0.15937 0.45083 0.00000
36 4PX 0.00000 -0.00944 0.00000 0.00000 -0.94382
37 4PY -0.27889 0.00000 -0.07853 0.53013 0.00000
38 4PZ -0.30339 0.00000 0.06464 -0.63049 0.00000
39 5PX 0.00000 -0.55468 0.00000 0.00000 0.09234
40 5PY -1.23001 0.00000 0.01889 -0.35077 0.00000
41 5PZ -1.04109 0.00000 -0.23555 0.64272 0.00000
31 32 33 34 35
(B1)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 2.10845 2.35723 2.47457 2.61908 2.71144
1 1 O 1S 0.00000 -0.01133 0.00000 0.01422 0.00000
2 2S 0.00000 -0.60654 0.00000 -1.66137 0.00000
3 3S 0.00000 1.62217 0.00000 2.14971 0.00000
4 4S 0.00000 1.20235 0.00000 1.48744 0.00000
5 5PX -0.01499 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.96331 0.00000 -0.11052
7 5PZ 0.00000 -0.05279 0.00000 0.55473 0.00000
8 6PX -0.77000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -2.11406 0.00000 -3.67079
10 6PZ 0.00000 0.59892 0.00000 -0.48627 0.00000
11 7PX 0.16517 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.52150 0.00000 -1.11239
13 7PZ 0.00000 -0.15931 0.00000 -0.09386 0.00000
14 8D 0 0.00000 0.07990 0.00000 -0.03845 0.00000
15 8D+1 -0.06334 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.03918 0.00000 -0.37140
17 8D+2 0.00000 0.05535 0.00000 -0.05626 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -1.27768 0.00000 0.13904 0.00000
20 9D+1 0.69878 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.71125 0.00000 1.93588
22 9D+2 0.00000 -0.70615 0.00000 0.12484 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.02999 0.72202 0.09040 2.17118
25 2S 0.00000 -0.99533 2.82190 -1.07264 4.18991
26 3S 0.00000 -0.07378 0.38219 -0.15517 0.37259
27 4PX 0.99277 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 -0.62735 0.66523 -0.44503 -0.40063
29 4PZ 0.00000 -0.96839 -0.20964 0.54770 0.65628
30 5PX -0.08336 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.22719 -1.23993 0.58093 -1.22940
32 5PZ 0.00000 -0.38341 0.63249 -0.49221 0.58202
33 3 H 1S 0.00000 -0.02999 -0.72202 0.09040 -2.17118
34 2S 0.00000 -0.99533 -2.82190 -1.07264 -4.18991
35 3S 0.00000 -0.07378 -0.38219 -0.15517 -0.37259
36 4PX 0.99277 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 0.62735 0.66523 0.44503 -0.40063
38 4PZ 0.00000 -0.96839 0.20964 0.54770 -0.65628
39 5PX -0.08336 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 -0.22719 -1.23993 -0.58093 -1.22940
41 5PZ 0.00000 -0.38341 -0.63249 -0.49221 -0.58202
36 37 38 39 40
(A1)--V (B1)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 2.97219 3.67331 3.69019 3.70165 4.01626
1 1 O 1S -0.11402 0.00000 -0.01152 0.00000 -0.08016
2 2S -1.39792 0.00000 -0.18328 0.00000 -0.53271
3 3S 5.67418 0.00000 0.63662 0.00000 3.43835
4 4S 4.23947 0.00000 0.26703 0.00000 1.51613
5 5PX 0.00000 -0.04613 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.26170 0.00000 -0.03198 0.00000 -0.31332
8 6PX 0.00000 0.15816 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -2.37551 0.00000 -0.11591 0.00000 -1.41089
11 7PX 0.00000 0.30395 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.79914 0.00000 0.22670 0.00000 -0.23034
14 8D 0 -0.11487 0.00000 1.19245 0.00000 0.09063
15 8D+1 0.00000 1.19341 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.36340 0.00000 0.13012 0.00000 -1.21305
18 8D-2 0.00000 0.00000 0.00000 1.20523 0.00000
19 9D 0 0.49830 0.00000 -0.61110 0.00000 0.14491
20 9D+1 0.00000 -0.66587 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.85875 0.00000 -0.11783 0.00000 0.17446
23 9D-2 0.00000 0.00000 0.00000 -0.69037 0.00000
24 2 H 1S -1.71853 0.00000 -0.14105 0.00000 -1.25652
25 2S -3.08258 0.00000 -0.22135 0.00000 -1.23900
26 3S -0.23664 0.00000 -0.02008 0.00000 -0.08010
27 4PX 0.00000 0.10708 0.00000 -0.12829 0.00000
28 4PY 0.91395 0.00000 0.14086 0.00000 0.68572
29 4PZ -0.27347 0.00000 0.10182 0.00000 -0.46425
30 5PX 0.00000 -0.29504 0.00000 0.31957 0.00000
31 5PY 0.62451 0.00000 -0.03726 0.00000 0.40356
32 5PZ -0.49190 0.00000 -0.30731 0.00000 -0.18878
33 3 H 1S -1.71853 0.00000 -0.14105 0.00000 -1.25652
34 2S -3.08258 0.00000 -0.22135 0.00000 -1.23900
35 3S -0.23664 0.00000 -0.02008 0.00000 -0.08010
36 4PX 0.00000 0.10708 0.00000 0.12829 0.00000
37 4PY -0.91395 0.00000 -0.14086 0.00000 -0.68572
38 4PZ -0.27347 0.00000 0.10182 0.00000 -0.46425
39 5PX 0.00000 -0.29504 0.00000 -0.31957 0.00000
40 5PY -0.62451 0.00000 0.03726 0.00000 -0.40356
41 5PZ -0.49190 0.00000 -0.30731 0.00000 -0.18878
41
(B2)--V
Eigenvalues -- 4.30060
1 1 O 1S 0.00000
2 2S 0.00000
3 3S 0.00000
4 4S 0.00000
5 5PX 0.00000
6 5PY 0.31787
7 5PZ 0.00000
8 6PX 0.00000
9 6PY 2.36461
10 6PZ 0.00000
11 7PX 0.00000
12 7PY 0.51954
13 7PZ 0.00000
14 8D 0 0.00000
15 8D+1 0.00000
16 8D-1 -1.32852
17 8D+2 0.00000
18 8D-2 0.00000
19 9D 0 0.00000
20 9D+1 0.00000
21 9D-1 -0.29774
22 9D+2 0.00000
23 9D-2 0.00000
24 2 H 1S -1.50204
25 2S -2.35591
26 3S -0.13455
27 4PX 0.00000
28 4PY 0.65741
29 4PZ -0.56436
30 5PX 0.00000
31 5PY 0.66269
32 5PZ -0.55879
33 3 H 1S 1.50204
34 2S 2.35591
35 3S 0.13455
36 4PX 0.00000
37 4PY 0.65741
38 4PZ 0.56436
39 5PX 0.00000
40 5PY 0.66269
41 5PZ 0.55879
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04258
2 2S -0.08770 0.22457
3 3S -0.10769 0.21794 0.24442
4 4S -0.02181 0.03772 0.04643 0.00927
5 5PX 0.00000 0.00000 0.00000 0.00000 0.39527
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.02236 0.04839 0.14489 0.03733 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.28312
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.02411 0.05739 0.10971 0.02575 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04327
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00044 0.00078 0.00798 0.00229 0.00000
14 8D 0 0.00039 -0.00094 -0.00359 -0.00095 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00873
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00100 -0.00234 -0.00114 -0.00006 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00237 -0.00518 -0.00736 -0.00157 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01217
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00298 0.00690 0.00368 0.00026 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000
25 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000
26 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01636
28 4PY 0.00594 -0.01178 -0.00405 0.00022 0.00000
29 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.01003
31 5PY -0.00234 0.00251 0.00254 0.00045 0.00000
32 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000
33 3 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000
34 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000
35 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01636
37 4PY -0.00594 0.01178 0.00405 -0.00022 0.00000
38 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.01003
40 5PY 0.00234 -0.00251 -0.00254 -0.00045 0.00000
41 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000
6 7 8 9 10
6 5PY 0.24949
7 5PZ 0.00000 0.30591
8 6PX 0.00000 0.00000 0.20279
9 6PY 0.09811 0.00000 0.00000 0.03858
10 6PZ 0.00000 0.17535 0.00000 0.00000 0.10457
11 7PX 0.00000 0.00000 0.03099 0.00000 0.00000
12 7PY 0.00965 0.00000 0.00000 0.00380 0.00000
13 7PZ 0.00000 0.02203 0.00000 0.00000 0.01226
14 8D 0 0.00000 -0.00827 0.00000 0.00000 -0.00469
15 8D+1 0.00000 0.00000 -0.00625 0.00000 0.00000
16 8D-1 -0.01429 0.00000 0.00000 -0.00562 0.00000
17 8D+2 0.00000 0.00291 0.00000 0.00000 0.00129
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00814 0.00000 0.00000 -0.00520
20 9D+1 0.00000 0.00000 -0.00872 0.00000 0.00000
21 9D-1 0.01523 0.00000 0.00000 0.00599 0.00000
22 9D+2 0.00000 -0.00763 0.00000 0.00000 -0.00327
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.17383 -0.13257 0.00000 0.06836 -0.06503
25 2S 0.04037 -0.03011 0.00000 0.01587 -0.01942
26 3S -0.00230 -0.00182 0.00000 -0.00090 -0.00120
27 4PX 0.00000 0.00000 0.01171 0.00000 0.00000
28 4PY -0.01280 0.01983 0.00000 -0.00503 0.00933
29 4PZ 0.01740 -0.00241 0.00000 0.00684 0.00002
30 5PX 0.00000 0.00000 0.00719 0.00000 0.00000
31 5PY -0.00186 0.00075 0.00000 -0.00073 0.00076
32 5PZ 0.00061 0.00792 0.00000 0.00024 0.00415
33 3 H 1S -0.17383 -0.13257 0.00000 -0.06836 -0.06503
34 2S -0.04037 -0.03011 0.00000 -0.01587 -0.01942
35 3S 0.00230 -0.00182 0.00000 0.00090 -0.00120
36 4PX 0.00000 0.00000 0.01171 0.00000 0.00000
37 4PY -0.01280 -0.01983 0.00000 -0.00503 -0.00933
38 4PZ -0.01740 -0.00241 0.00000 -0.00684 0.00002
39 5PX 0.00000 0.00000 0.00719 0.00000 0.00000
40 5PY -0.00186 -0.00075 0.00000 -0.00073 -0.00076
41 5PZ -0.00061 0.00792 0.00000 -0.00024 0.00415
11 12 13 14 15
11 7PX 0.00474
12 7PY 0.00000 0.00037
13 7PZ 0.00000 0.00000 0.00162
14 8D 0 0.00000 0.00000 -0.00060 0.00022
15 8D+1 -0.00096 0.00000 0.00000 0.00000 0.00019
16 8D-1 0.00000 -0.00055 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00024 -0.00008 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00054 0.00021 0.00000
20 9D+1 -0.00133 0.00000 0.00000 0.00000 0.00027
21 9D-1 0.00000 0.00059 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.00065 0.00022 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00672 -0.01055 0.00372 0.00000
25 2S 0.00000 0.00156 -0.00197 0.00079 0.00000
26 3S 0.00000 -0.00009 -0.00012 0.00005 0.00000
27 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036
28 4PY 0.00000 -0.00050 0.00162 -0.00056 0.00000
29 4PZ 0.00000 0.00067 -0.00030 0.00008 0.00000
30 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022
31 5PY 0.00000 -0.00007 0.00002 -0.00002 0.00000
32 5PZ 0.00000 0.00002 0.00061 -0.00022 0.00000
33 3 H 1S 0.00000 -0.00672 -0.01055 0.00372 0.00000
34 2S 0.00000 -0.00156 -0.00197 0.00079 0.00000
35 3S 0.00000 0.00009 -0.00012 0.00005 0.00000
36 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036
37 4PY 0.00000 -0.00050 -0.00162 0.00056 0.00000
38 4PZ 0.00000 -0.00067 -0.00030 0.00008 0.00000
39 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022
40 5PY 0.00000 -0.00007 -0.00002 0.00002 0.00000
41 5PZ 0.00000 -0.00002 0.00061 -0.00022 0.00000
16 17 18 19 20
16 8D-1 0.00082
17 8D+2 0.00000 0.00006
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00003 0.00000 0.00029
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00037
21 9D-1 -0.00087 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00018 0.00000 0.00006 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.00995 -0.00230 0.00000 0.00209 0.00000
25 2S -0.00231 -0.00008 0.00000 0.00109 0.00000
26 3S 0.00013 0.00000 0.00000 0.00007 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
28 4PY 0.00073 0.00038 0.00000 -0.00026 0.00000
29 4PZ -0.00100 -0.00016 0.00000 -0.00012 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031
31 5PY 0.00011 -0.00002 0.00000 -0.00006 0.00000
32 5PZ -0.00003 0.00011 0.00000 -0.00016 0.00000
33 3 H 1S 0.00995 -0.00230 0.00000 0.00209 0.00000
34 2S 0.00231 -0.00008 0.00000 0.00109 0.00000
35 3S -0.00013 0.00000 0.00000 0.00007 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
37 4PY 0.00073 -0.00038 0.00000 0.00026 0.00000
38 4PZ 0.00100 -0.00016 0.00000 -0.00012 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031
40 5PY 0.00011 0.00002 0.00000 0.00006 0.00000
41 5PZ 0.00003 0.00011 0.00000 -0.00016 0.00000
21 22 23 24 25
21 9D-1 0.00093
22 9D+2 0.00000 0.00049
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.01061 0.00631 0.00000 0.20822
25 2S 0.00246 0.00016 0.00000 0.03531 0.01066
26 3S -0.00014 0.00000 0.00000 -0.00124 -0.00011
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00078 -0.00105 0.00000 -0.02304 -0.00293
29 4PZ 0.00106 0.00044 0.00000 0.01697 0.00230
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00011 0.00007 0.00000 -0.00073 -0.00056
32 5PZ 0.00004 -0.00030 0.00000 -0.00406 -0.00047
33 3 H 1S -0.01061 0.00631 0.00000 -0.03401 -0.02094
34 2S -0.00246 0.00016 0.00000 -0.02094 -0.00240
35 3S 0.00014 0.00000 0.00000 0.00196 0.00064
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00078 0.00105 0.00000 0.00520 -0.00121
38 4PZ -0.00106 0.00044 0.00000 -0.00728 -0.00333
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00011 -0.00007 0.00000 -0.00187 -0.00005
41 5PZ -0.00004 -0.00030 0.00000 -0.00491 -0.00067
26 27 28 29 30
26 3S 0.00004
27 4PX 0.00000 0.00068
28 4PY 0.00008 0.00000 0.00297
29 4PZ -0.00020 0.00000 -0.00176 0.00172
30 5PX 0.00000 0.00042 0.00000 0.00000 0.00025
31 5PY 0.00000 0.00000 -0.00002 -0.00002 0.00000
32 5PZ -0.00004 0.00000 0.00068 -0.00016 0.00000
33 3 H 1S 0.00196 0.00000 -0.00520 -0.00728 0.00000
34 2S 0.00064 0.00000 0.00121 -0.00333 0.00000
35 3S 0.00000 0.00000 -0.00016 0.00012 0.00000
36 4PX 0.00000 0.00068 0.00000 0.00000 0.00042
37 4PY 0.00016 0.00000 -0.00166 -0.00003 0.00000
38 4PZ 0.00012 0.00000 0.00003 -0.00071 0.00000
39 5PX 0.00000 0.00042 0.00000 0.00000 0.00025
40 5PY 0.00003 0.00000 0.00021 -0.00024 0.00000
41 5PZ -0.00003 0.00000 0.00074 -0.00024 0.00000
31 32 33 34 35
31 5PY 0.00004
32 5PZ -0.00002 0.00024
33 3 H 1S 0.00187 -0.00491 0.20822
34 2S 0.00005 -0.00067 0.03531 0.01066
35 3S -0.00003 -0.00003 -0.00124 -0.00011 0.00004
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00021 -0.00074 0.02304 0.00293 -0.00008
38 4PZ 0.00024 -0.00024 0.01697 0.00230 -0.00020
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00002 0.00001 0.00073 0.00056 0.00000
41 5PZ -0.00001 0.00024 -0.00406 -0.00047 -0.00004
36 37 38 39 40
36 4PX 0.00068
37 4PY 0.00000 0.00297
38 4PZ 0.00000 0.00176 0.00172
39 5PX 0.00042 0.00000 0.00000 0.00025
40 5PY 0.00000 -0.00002 0.00002 0.00000 0.00004
41 5PZ 0.00000 -0.00068 -0.00016 0.00000 0.00002
41
41 5PZ 0.00024
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04258
2 2S -0.08770 0.22457
3 3S -0.10769 0.21794 0.24442
4 4S -0.02181 0.03772 0.04643 0.00927
5 5PX 0.00000 0.00000 0.00000 0.00000 0.39527
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.02236 0.04839 0.14489 0.03733 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.28312
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.02411 0.05739 0.10971 0.02575 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04327
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00044 0.00078 0.00798 0.00229 0.00000
14 8D 0 0.00039 -0.00094 -0.00359 -0.00095 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00873
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00100 -0.00234 -0.00114 -0.00006 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00237 -0.00518 -0.00736 -0.00157 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01217
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00298 0.00690 0.00368 0.00026 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000
25 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000
26 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01636
28 4PY 0.00594 -0.01178 -0.00405 0.00022 0.00000
29 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.01003
31 5PY -0.00234 0.00251 0.00254 0.00045 0.00000
32 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000
33 3 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000
34 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000
35 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01636
37 4PY -0.00594 0.01178 0.00405 -0.00022 0.00000
38 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.01003
40 5PY 0.00234 -0.00251 -0.00254 -0.00045 0.00000
41 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000
6 7 8 9 10
6 5PY 0.24949
7 5PZ 0.00000 0.30591
8 6PX 0.00000 0.00000 0.20279
9 6PY 0.09811 0.00000 0.00000 0.03858
10 6PZ 0.00000 0.17535 0.00000 0.00000 0.10457
11 7PX 0.00000 0.00000 0.03099 0.00000 0.00000
12 7PY 0.00965 0.00000 0.00000 0.00380 0.00000
13 7PZ 0.00000 0.02203 0.00000 0.00000 0.01226
14 8D 0 0.00000 -0.00827 0.00000 0.00000 -0.00469
15 8D+1 0.00000 0.00000 -0.00625 0.00000 0.00000
16 8D-1 -0.01429 0.00000 0.00000 -0.00562 0.00000
17 8D+2 0.00000 0.00291 0.00000 0.00000 0.00129
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00814 0.00000 0.00000 -0.00520
20 9D+1 0.00000 0.00000 -0.00872 0.00000 0.00000
21 9D-1 0.01523 0.00000 0.00000 0.00599 0.00000
22 9D+2 0.00000 -0.00763 0.00000 0.00000 -0.00327
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.17383 -0.13257 0.00000 0.06836 -0.06503
25 2S 0.04037 -0.03011 0.00000 0.01587 -0.01942
26 3S -0.00230 -0.00182 0.00000 -0.00090 -0.00120
27 4PX 0.00000 0.00000 0.01171 0.00000 0.00000
28 4PY -0.01280 0.01983 0.00000 -0.00503 0.00933
29 4PZ 0.01740 -0.00241 0.00000 0.00684 0.00002
30 5PX 0.00000 0.00000 0.00719 0.00000 0.00000
31 5PY -0.00186 0.00075 0.00000 -0.00073 0.00076
32 5PZ 0.00061 0.00792 0.00000 0.00024 0.00415
33 3 H 1S -0.17383 -0.13257 0.00000 -0.06836 -0.06503
34 2S -0.04037 -0.03011 0.00000 -0.01587 -0.01942
35 3S 0.00230 -0.00182 0.00000 0.00090 -0.00120
36 4PX 0.00000 0.00000 0.01171 0.00000 0.00000
37 4PY -0.01280 -0.01983 0.00000 -0.00503 -0.00933
38 4PZ -0.01740 -0.00241 0.00000 -0.00684 0.00002
39 5PX 0.00000 0.00000 0.00719 0.00000 0.00000
40 5PY -0.00186 -0.00075 0.00000 -0.00073 -0.00076
41 5PZ -0.00061 0.00792 0.00000 -0.00024 0.00415
11 12 13 14 15
11 7PX 0.00474
12 7PY 0.00000 0.00037
13 7PZ 0.00000 0.00000 0.00162
14 8D 0 0.00000 0.00000 -0.00060 0.00022
15 8D+1 -0.00096 0.00000 0.00000 0.00000 0.00019
16 8D-1 0.00000 -0.00055 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00024 -0.00008 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00054 0.00021 0.00000
20 9D+1 -0.00133 0.00000 0.00000 0.00000 0.00027
21 9D-1 0.00000 0.00059 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.00065 0.00022 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00672 -0.01055 0.00372 0.00000
25 2S 0.00000 0.00156 -0.00197 0.00079 0.00000
26 3S 0.00000 -0.00009 -0.00012 0.00005 0.00000
27 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036
28 4PY 0.00000 -0.00050 0.00162 -0.00056 0.00000
29 4PZ 0.00000 0.00067 -0.00030 0.00008 0.00000
30 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022
31 5PY 0.00000 -0.00007 0.00002 -0.00002 0.00000
32 5PZ 0.00000 0.00002 0.00061 -0.00022 0.00000
33 3 H 1S 0.00000 -0.00672 -0.01055 0.00372 0.00000
34 2S 0.00000 -0.00156 -0.00197 0.00079 0.00000
35 3S 0.00000 0.00009 -0.00012 0.00005 0.00000
36 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036
37 4PY 0.00000 -0.00050 -0.00162 0.00056 0.00000
38 4PZ 0.00000 -0.00067 -0.00030 0.00008 0.00000
39 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022
40 5PY 0.00000 -0.00007 -0.00002 0.00002 0.00000
41 5PZ 0.00000 -0.00002 0.00061 -0.00022 0.00000
16 17 18 19 20
16 8D-1 0.00082
17 8D+2 0.00000 0.00006
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00003 0.00000 0.00029
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00037
21 9D-1 -0.00087 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00018 0.00000 0.00006 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.00995 -0.00230 0.00000 0.00209 0.00000
25 2S -0.00231 -0.00008 0.00000 0.00109 0.00000
26 3S 0.00013 0.00000 0.00000 0.00007 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
28 4PY 0.00073 0.00038 0.00000 -0.00026 0.00000
29 4PZ -0.00100 -0.00016 0.00000 -0.00012 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031
31 5PY 0.00011 -0.00002 0.00000 -0.00006 0.00000
32 5PZ -0.00003 0.00011 0.00000 -0.00016 0.00000
33 3 H 1S 0.00995 -0.00230 0.00000 0.00209 0.00000
34 2S 0.00231 -0.00008 0.00000 0.00109 0.00000
35 3S -0.00013 0.00000 0.00000 0.00007 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
37 4PY 0.00073 -0.00038 0.00000 0.00026 0.00000
38 4PZ 0.00100 -0.00016 0.00000 -0.00012 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031
40 5PY 0.00011 0.00002 0.00000 0.00006 0.00000
41 5PZ 0.00003 0.00011 0.00000 -0.00016 0.00000
21 22 23 24 25
21 9D-1 0.00093
22 9D+2 0.00000 0.00049
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.01061 0.00631 0.00000 0.20822
25 2S 0.00246 0.00016 0.00000 0.03531 0.01066
26 3S -0.00014 0.00000 0.00000 -0.00124 -0.00011
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00078 -0.00105 0.00000 -0.02304 -0.00293
29 4PZ 0.00106 0.00044 0.00000 0.01697 0.00230
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00011 0.00007 0.00000 -0.00073 -0.00056
32 5PZ 0.00004 -0.00030 0.00000 -0.00406 -0.00047
33 3 H 1S -0.01061 0.00631 0.00000 -0.03401 -0.02094
34 2S -0.00246 0.00016 0.00000 -0.02094 -0.00240
35 3S 0.00014 0.00000 0.00000 0.00196 0.00064
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00078 0.00105 0.00000 0.00520 -0.00121
38 4PZ -0.00106 0.00044 0.00000 -0.00728 -0.00333
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00011 -0.00007 0.00000 -0.00187 -0.00005
41 5PZ -0.00004 -0.00030 0.00000 -0.00491 -0.00067
26 27 28 29 30
26 3S 0.00004
27 4PX 0.00000 0.00068
28 4PY 0.00008 0.00000 0.00297
29 4PZ -0.00020 0.00000 -0.00176 0.00172
30 5PX 0.00000 0.00042 0.00000 0.00000 0.00025
31 5PY 0.00000 0.00000 -0.00002 -0.00002 0.00000
32 5PZ -0.00004 0.00000 0.00068 -0.00016 0.00000
33 3 H 1S 0.00196 0.00000 -0.00520 -0.00728 0.00000
34 2S 0.00064 0.00000 0.00121 -0.00333 0.00000
35 3S 0.00000 0.00000 -0.00016 0.00012 0.00000
36 4PX 0.00000 0.00068 0.00000 0.00000 0.00042
37 4PY 0.00016 0.00000 -0.00166 -0.00003 0.00000
38 4PZ 0.00012 0.00000 0.00003 -0.00071 0.00000
39 5PX 0.00000 0.00042 0.00000 0.00000 0.00025
40 5PY 0.00003 0.00000 0.00021 -0.00024 0.00000
41 5PZ -0.00003 0.00000 0.00074 -0.00024 0.00000
31 32 33 34 35
31 5PY 0.00004
32 5PZ -0.00002 0.00024
33 3 H 1S 0.00187 -0.00491 0.20822
34 2S 0.00005 -0.00067 0.03531 0.01066
35 3S -0.00003 -0.00003 -0.00124 -0.00011 0.00004
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00021 -0.00074 0.02304 0.00293 -0.00008
38 4PZ 0.00024 -0.00024 0.01697 0.00230 -0.00020
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00002 0.00001 0.00073 0.00056 0.00000
41 5PZ -0.00001 0.00024 -0.00406 -0.00047 -0.00004
36 37 38 39 40
36 4PX 0.00068
37 4PY 0.00000 0.00297
38 4PZ 0.00000 0.00176 0.00172
39 5PX 0.00042 0.00000 0.00000 0.00025
40 5PY 0.00000 -0.00002 0.00002 0.00000 0.00004
41 5PZ 0.00000 -0.00068 -0.00016 0.00000 0.00002
41
41 5PZ 0.00024
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.08515
2 2S -0.03950 0.44914
3 3S -0.03959 0.34532 0.48885
4 4S -0.00305 0.02927 0.06775 0.01853
5 5PX 0.00000 0.00000 0.00000 0.00000 0.79054
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 0.28384
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 0.01131
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 H 1S -0.00275 0.03503 0.00930 -0.00385 0.00000
25 2S 0.00168 -0.01454 -0.03690 -0.00992 0.00000
26 3S 0.00006 -0.00052 -0.00150 -0.00062 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00632
28 4PY -0.00096 0.00830 0.00249 -0.00004 0.00000
29 4PZ -0.00062 0.00547 0.00392 0.00017 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00369
31 5PY 0.00033 -0.00172 -0.00243 -0.00028 0.00000
32 5PZ 0.00020 -0.00085 0.00089 0.00026 0.00000
33 3 H 1S -0.00275 0.03503 0.00930 -0.00385 0.00000
34 2S 0.00168 -0.01454 -0.03690 -0.00992 0.00000
35 3S 0.00006 -0.00052 -0.00150 -0.00062 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00632
37 4PY -0.00096 0.00830 0.00249 -0.00004 0.00000
38 4PZ -0.00062 0.00547 0.00392 0.00017 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00369
40 5PY 0.00033 -0.00172 -0.00243 -0.00028 0.00000
41 5PZ 0.00020 -0.00085 0.00089 0.00026 0.00000
6 7 8 9 10
6 5PY 0.49898
7 5PZ 0.00000 0.61182
8 6PX 0.00000 0.00000 0.40558
9 6PY 0.09836 0.00000 0.00000 0.07717
10 6PZ 0.00000 0.17580 0.00000 0.00000 0.20913
11 7PX 0.00000 0.00000 0.03538 0.00000 0.00000
12 7PY 0.00252 0.00000 0.00000 0.00433 0.00000
13 7PZ 0.00000 0.00576 0.00000 0.00000 0.01399
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 H 1S 0.07654 0.04584 0.00000 0.06686 0.04995
25 2S 0.00675 0.00395 0.00000 0.00980 0.00942
26 3S -0.00005 0.00003 0.00000 -0.00011 0.00012
27 4PX 0.00000 0.00000 0.00912 0.00000 0.00000
28 4PY 0.00413 0.01104 0.00000 -0.00072 0.00466
29 4PZ 0.00968 0.00012 0.00000 0.00341 0.00001
30 5PX 0.00000 0.00000 0.00920 0.00000 0.00000
31 5PY -0.00033 0.00011 0.00000 -0.00058 0.00029
32 5PZ 0.00009 0.00199 0.00000 0.00009 0.00407
33 3 H 1S 0.07654 0.04584 0.00000 0.06686 0.04995
34 2S 0.00675 0.00395 0.00000 0.00980 0.00942
35 3S -0.00005 0.00003 0.00000 -0.00011 0.00012
36 4PX 0.00000 0.00000 0.00912 0.00000 0.00000
37 4PY 0.00413 0.01104 0.00000 -0.00072 0.00466
38 4PZ 0.00968 0.00012 0.00000 0.00341 0.00001
39 5PX 0.00000 0.00000 0.00920 0.00000 0.00000
40 5PY -0.00033 0.00011 0.00000 -0.00058 0.00029
41 5PZ 0.00009 0.00199 0.00000 0.00009 0.00407
11 12 13 14 15
11 7PX 0.00947
12 7PY 0.00000 0.00075
13 7PZ 0.00000 0.00000 0.00324
14 8D 0 0.00000 0.00000 0.00000 0.00045
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00039
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 0.00022 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028
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 H 1S 0.00000 0.00369 0.00454 0.00012 0.00000
25 2S 0.00000 0.00122 0.00120 0.00000 0.00000
26 3S 0.00000 -0.00003 0.00003 0.00000 0.00000
27 4PX 0.00069 0.00000 0.00000 0.00000 0.00014
28 4PY 0.00000 -0.00014 0.00012 0.00020 0.00000
29 4PZ 0.00000 0.00005 -0.00010 -0.00003 0.00000
30 5PX 0.00161 0.00000 0.00000 0.00000 0.00002
31 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00001 0.00079 0.00003 0.00000
33 3 H 1S 0.00000 0.00369 0.00454 0.00012 0.00000
34 2S 0.00000 0.00122 0.00120 0.00000 0.00000
35 3S 0.00000 -0.00003 0.00003 0.00000 0.00000
36 4PX 0.00069 0.00000 0.00000 0.00000 0.00014
37 4PY 0.00000 -0.00014 0.00012 0.00020 0.00000
38 4PZ 0.00000 0.00005 -0.00010 -0.00003 0.00000
39 5PX 0.00161 0.00000 0.00000 0.00000 0.00002
40 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00001 0.00079 0.00003 0.00000
16 17 18 19 20
16 8D-1 0.00164
17 8D+2 0.00000 0.00013
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00057
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00075
21 9D-1 -0.00090 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00018 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00385 0.00057 0.00000 0.00014 0.00000
25 2S 0.00009 0.00000 0.00000 0.00002 0.00000
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00035
28 4PY 0.00024 -0.00001 0.00000 0.00015 0.00000
29 4PZ 0.00007 0.00006 0.00000 0.00009 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
31 5PY -0.00001 0.00000 0.00000 0.00002 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000
33 3 H 1S 0.00385 0.00057 0.00000 0.00014 0.00000
34 2S 0.00009 0.00000 0.00000 0.00002 0.00000
35 3S 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00035
37 4PY 0.00024 -0.00001 0.00000 0.00015 0.00000
38 4PZ 0.00007 0.00006 0.00000 0.00009 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
40 5PY -0.00001 0.00000 0.00000 0.00002 0.00000
41 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000
21 22 23 24 25
21 9D-1 0.00186
22 9D+2 0.00000 0.00099
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S -0.00822 -0.00311 0.00000 0.41644
25 2S -0.00047 -0.00002 0.00000 0.04837 0.02133
26 3S 0.00000 0.00000 0.00000 -0.00075 -0.00015
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00004 0.00050 0.00000 0.00000 0.00000
29 4PZ 0.00040 -0.00014 0.00000 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00003 -0.00003 0.00000 0.00000 0.00000
32 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000
33 3 H 1S -0.00822 -0.00311 0.00000 -0.00825 -0.01289
34 2S -0.00047 -0.00002 0.00000 -0.01289 -0.00291
35 3S 0.00000 0.00000 0.00000 0.00095 0.00074
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00004 0.00050 0.00000 0.00166 -0.00042
38 4PZ 0.00040 -0.00014 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00003 -0.00003 0.00000 -0.00185 -0.00005
41 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.00008
27 4PX 0.00000 0.00135
28 4PY 0.00000 0.00000 0.00594
29 4PZ 0.00000 0.00000 0.00000 0.00344
30 5PX 0.00000 0.00039 0.00000 0.00000 0.00051
31 5PY 0.00000 0.00000 -0.00002 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00015 0.00000
33 3 H 1S 0.00095 0.00000 0.00166 0.00000 0.00000
34 2S 0.00074 0.00000 -0.00042 0.00000 0.00000
35 3S -0.00001 0.00000 0.00001 0.00000 0.00000
36 4PX 0.00000 0.00007 0.00000 0.00000 0.00015
37 4PY 0.00001 0.00000 0.00084 0.00000 0.00000
38 4PZ 0.00000 0.00000 0.00000 -0.00007 0.00000
39 5PX 0.00000 0.00015 0.00000 0.00000 0.00029
40 5PY 0.00001 0.00000 -0.00007 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
31 32 33 34 35
31 5PY 0.00009
32 5PZ 0.00000 0.00049
33 3 H 1S -0.00185 0.00000 0.41644
34 2S -0.00005 0.00000 0.04837 0.02133
35 3S 0.00001 0.00000 -0.00075 -0.00015 0.00008
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00007 0.00000 0.00000 0.00000 0.00000
38 4PZ 0.00000 -0.00009 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00027 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PX 0.00135
37 4PY 0.00000 0.00594
38 4PZ 0.00000 0.00000 0.00344
39 5PX 0.00039 0.00000 0.00000 0.00051
40 5PY 0.00000 -0.00002 0.00000 0.00000 0.00009
41 5PZ 0.00000 0.00000 -0.00015 0.00000 0.00000
41
41 5PZ 0.00049
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99888 0.99944 0.99944 0.00000
2 2S 0.84656 0.42328 0.42328 0.00000
3 3S 0.81387 0.40693 0.40693 0.00000
4 4S 0.08394 0.04197 0.04197 0.00000
5 5PX 1.10569 0.55285 0.55285 0.00000
6 5PY 0.79348 0.39674 0.39674 0.00000
7 5PZ 0.91954 0.45977 0.45977 0.00000
8 6PX 0.76145 0.38072 0.38072 0.00000
9 6PY 0.33738 0.16869 0.16869 0.00000
10 6PZ 0.53593 0.26796 0.26796 0.00000
11 7PX 0.06075 0.03038 0.03038 0.00000
12 7PY 0.01701 0.00850 0.00850 0.00000
13 7PZ 0.03619 0.01810 0.01810 0.00000
14 8D 0 0.00130 0.00065 0.00065 0.00000
15 8D+1 0.00099 0.00049 0.00049 0.00000
16 8D-1 0.00922 0.00461 0.00461 0.00000
17 8D+2 0.00116 0.00058 0.00058 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00178 0.00089 0.00089 0.00000
20 9D+1 0.00200 0.00100 0.00100 0.00000
21 9D-1 -0.01545 -0.00773 -0.00773 0.00000
22 9D+2 -0.00476 -0.00238 -0.00238 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.72216 0.36108 0.36108 0.00000
25 2S 0.02629 0.01315 0.01315 0.00000
26 3S -0.00172 -0.00086 -0.00086 0.00000
27 4PX 0.01857 0.00928 0.00928 0.00000
28 4PY 0.03792 0.01896 0.01896 0.00000
29 4PZ 0.02570 0.01285 0.01285 0.00000
30 5PX 0.01599 0.00799 0.00799 0.00000
31 5PY -0.00656 -0.00328 -0.00328 0.00000
32 5PZ 0.00820 0.00410 0.00410 0.00000
33 3 H 1S 0.72216 0.36108 0.36108 0.00000
34 2S 0.02629 0.01315 0.01315 0.00000
35 3S -0.00172 -0.00086 -0.00086 0.00000
36 4PX 0.01857 0.00928 0.00928 0.00000
37 4PY 0.03792 0.01896 0.01896 0.00000
38 4PZ 0.02570 0.01285 0.01285 0.00000
39 5PX 0.01599 0.00799 0.00799 0.00000
40 5PY -0.00656 -0.00328 -0.00328 0.00000
41 5PZ 0.00820 0.00410 0.00410 0.00000
Condensed to atoms (all electrons):
1 2 3
1 O 7.636941 0.334986 0.334986
2 H 0.334986 0.545033 -0.033476
3 H 0.334986 -0.033476 0.545033
Atomic-Atomic Spin Densities.
1 2 3
1 O 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.306913 0.000000
2 H 0.153457 0.000000
3 H 0.153457 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 19.5966
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.0155 Tot= 2.0155
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.5993 YY= -4.3027 ZZ= -6.2424
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.5512 YY= 1.7455 ZZ= -0.1943
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2100 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2943 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.4009 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.8257 YYYY= -6.0668 ZZZZ= -7.3556 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.4639 XXZZ= -2.4173 YYZZ= -1.8983
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.150016517281D+00 E-N=-1.988038656357D+02 KE= 7.590924909450D+01
Symmetry A1 KE= 6.791247440982D+01
Symmetry A2 KE= 7.195858820774D-34
Symmetry B1 KE= 4.445967710365D+00
Symmetry B2 KE= 3.550806974310D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.578439 29.199949
2 (A1)--O -1.354704 2.628188
3 (B2)--O -0.715073 1.775403
4 (A1)--O -0.586282 2.128100
5 (B1)--O -0.509270 2.222984
6 (A1)--V 0.035287 0.118711
7 (B2)--V 0.057973 0.093688
8 (A1)--V 0.173993 0.363396
9 (B1)--V 0.197007 0.351376
10 (A1)--V 0.222405 0.533150
11 (B2)--V 0.231836 0.369689
12 (B2)--V 0.288961 0.652900
13 (A1)--V 0.332023 0.454806
14 (A2)--V 0.385895 0.442703
15 (A1)--V 0.401845 0.655882
16 (B1)--V 0.431909 0.617084
17 (B2)--V 0.539281 0.615910
18 (A1)--V 0.647163 1.439789
19 (B2)--V 0.658170 1.081783
20 (B2)--V 0.807558 1.610686
21 (A1)--V 0.930835 1.466662
22 (B1)--V 1.102268 1.375548
23 (A1)--V 1.116673 1.414044
24 (A2)--V 1.148413 1.384405
25 (A1)--V 1.302212 2.403962
26 (B2)--V 1.464419 2.574650
27 (B1)--V 1.480746 3.832208
28 (A1)--V 1.583050 3.302846
29 (B2)--V 2.001973 2.546767
30 (A2)--V 2.006656 2.349277
31 (B1)--V 2.108453 2.456445
32 (A1)--V 2.357233 2.786692
33 (B2)--V 2.474567 4.376117
34 (A1)--V 2.619075 4.980550
35 (B2)--V 2.711442 3.786283
36 (A1)--V 2.972192 4.143300
37 (B1)--V 3.673314 4.884909
38 (A1)--V 3.690192 4.933238
39 (A2)--V 3.701647 4.930429
40 (A1)--V 4.016263 5.473832
41 (B2)--V 4.300598 5.885897
Total kinetic energy from orbitals= 7.590924909450D+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
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2O1\LOOS\05-Apr-20
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
t\\G2\\0,1\O\H,1,0.96210248\H,1,0.96210248,2,103.71685008\\Version=ES6
4L-G09RevD.01\State=1-A1\HF=-76.0410591\MP2=-76.2633618\MP3=-76.267821
1\PUHF=-76.0410591\PMP2-0=-76.2633618\MP4SDQ=-76.2710542\CCSD=-76.2708
459\CCSD(T)=-76.2761196\RMSD=6.131e-09\PG=C02V [C2(O1),SGV(H2)]\\@
THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS.
-- HAVELOCK ELLIS
Job cpu time: 0 days 0 hours 0 minutes 14.5 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 15:45:32 2019.
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