1126 lines
62 KiB
Plaintext
1126 lines
62 KiB
Plaintext
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/41496/Gau-39902.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39903.
|
|
|
|
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
|
|
25-Mar-2019
|
|
******************************************
|
|
-------------------------------------
|
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
|
-------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,11=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 Mon Mar 25 23:56:08 2019, MaxMem= 0 cpu: 0.1
|
|
(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 Mon Mar 25 23:56:08 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 Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pVDZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 2 primitive shells out of 32 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.224575418368
|
|
0.2753000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.224575418368
|
|
0.1185000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 7 S 3 bf 15 - 15 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 8 S 1 bf 16 - 16 0.000000000000 1.429920183864 -0.898301673472
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.429920183864 -0.898301673472
|
|
0.7270000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 10 S 3 bf 20 - 20 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 11 S 1 bf 21 - 21 0.000000000000 -1.429920183864 -0.898301673472
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.429920183864 -0.898301673472
|
|
0.7270000000D+00 0.1000000000D+01
|
|
There are 12 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 11 symmetry adapted basis functions of A1 symmetry.
|
|
There are 2 symmetry adapted basis functions of A2 symmetry.
|
|
There are 4 symmetry adapted basis functions of B1 symmetry.
|
|
There are 7 symmetry adapted basis functions of B2 symmetry.
|
|
24 basis functions, 47 primitive gaussians, 25 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 Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 24 RedAO= T EigKep= 5.44D-02 NBF= 11 2 4 7
|
|
NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7
|
|
Leave Link 302 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -76.1138852111947
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1)
|
|
(A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017.
|
|
IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476
|
|
LenX= 33507476 LenY= 33506410
|
|
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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -75.9429430012041
|
|
DIIS: error= 7.80D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -75.9429430012041 IErMin= 1 ErrMin= 7.80D-02
|
|
ErrMax= 7.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01
|
|
IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.556 Goal= None Shift= 0.000
|
|
GapD= 0.556 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.18D-02 MaxDP=1.18D-01 OVMax= 1.27D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -75.9997559704800 Delta-E= -0.056812969276 Rises=F Damp=F
|
|
DIIS: error= 4.92D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -75.9997559704800 IErMin= 2 ErrMin= 4.92D-02
|
|
ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-02 BMatP= 1.24D-01
|
|
IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01
|
|
Coeff-Com: 0.350D+00 0.650D+00
|
|
Coeff-En: 0.955D-01 0.905D+00
|
|
Coeff: 0.225D+00 0.775D+00
|
|
Gap= 0.700 Goal= None Shift= 0.000
|
|
RMSDP=5.47D-03 MaxDP=5.69D-02 DE=-5.68D-02 OVMax= 4.87D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -76.0250573882485 Delta-E= -0.025301417768 Rises=F Damp=F
|
|
DIIS: error= 1.09D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -76.0250573882485 IErMin= 3 ErrMin= 1.09D-02
|
|
ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 3.97D-02
|
|
IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
|
|
Coeff-Com: -0.348D-01 0.142D+00 0.893D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.310D-01 0.126D+00 0.905D+00
|
|
Gap= 0.674 Goal= None Shift= 0.000
|
|
RMSDP=1.09D-03 MaxDP=1.08D-02 DE=-2.53D-02 OVMax= 1.24D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -76.0265068769721 Delta-E= -0.001449488724 Rises=F Damp=F
|
|
DIIS: error= 1.34D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -76.0265068769721 IErMin= 4 ErrMin= 1.34D-03
|
|
ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.98D-03
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02
|
|
Coeff-Com: 0.735D-02-0.681D-01-0.259D+00 0.132D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.725D-02-0.672D-01-0.255D+00 0.132D+01
|
|
Gap= 0.677 Goal= None Shift= 0.000
|
|
RMSDP=1.58D-04 MaxDP=1.87D-03 DE=-1.45D-03 OVMax= 1.70D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -76.0265258048151 Delta-E= -0.000018927843 Rises=F Damp=F
|
|
DIIS: error= 1.53D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -76.0265258048151 IErMin= 5 ErrMin= 1.53D-04
|
|
ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.75D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
|
|
Coeff-Com: -0.722D-04 0.567D-02 0.139D-01-0.217D+00 0.120D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.721D-04 0.566D-02 0.139D-01-0.216D+00 0.120D+01
|
|
Gap= 0.678 Goal= None Shift= 0.000
|
|
RMSDP=3.22D-05 MaxDP=2.88D-04 DE=-1.89D-05 OVMax= 4.14D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -76.0265262498658 Delta-E= -0.000000445051 Rises=F Damp=F
|
|
DIIS: error= 2.59D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -76.0265262498658 IErMin= 6 ErrMin= 2.59D-05
|
|
ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-09 BMatP= 1.83D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01
|
|
Coeff: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01
|
|
Gap= 0.678 Goal= None Shift= 0.000
|
|
RMSDP=7.41D-06 MaxDP=5.83D-05 DE=-4.45D-07 OVMax= 9.82D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -76.0265262679069 Delta-E= -0.000000018041 Rises=F Damp=F
|
|
DIIS: error= 4.09D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -76.0265262679069 IErMin= 7 ErrMin= 4.09D-06
|
|
ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 6.81D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00
|
|
Coeff-Com: 0.143D+01
|
|
Coeff: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00
|
|
Coeff: 0.143D+01
|
|
Gap= 0.678 Goal= None Shift= 0.000
|
|
RMSDP=1.23D-06 MaxDP=1.41D-05 DE=-1.80D-08 OVMax= 1.78D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -76.0265262686691 Delta-E= -0.000000000762 Rises=F Damp=F
|
|
DIIS: error= 9.06D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -76.0265262686691 IErMin= 8 ErrMin= 9.06D-07
|
|
ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 2.99D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01
|
|
Coeff-Com: -0.423D+00 0.134D+01
|
|
Coeff: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01
|
|
Coeff: -0.423D+00 0.134D+01
|
|
Gap= 0.678 Goal= None Shift= 0.000
|
|
RMSDP=2.17D-07 MaxDP=1.70D-06 DE=-7.62D-10 OVMax= 2.91D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -76.0265262686904 Delta-E= -0.000000000021 Rises=F Damp=F
|
|
DIIS: error= 7.87D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -76.0265262686904 IErMin= 9 ErrMin= 7.87D-08
|
|
ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 8.34D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01
|
|
Coeff-Com: 0.758D-01-0.353D+00 0.129D+01
|
|
Coeff: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01
|
|
Coeff: 0.758D-01-0.353D+00 0.129D+01
|
|
Gap= 0.678 Goal= None Shift= 0.000
|
|
RMSDP=3.25D-08 MaxDP=2.72D-07 DE=-2.13D-11 OVMax= 4.20D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -76.0265262686907 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 1.25D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -76.0265262686907 IErMin=10 ErrMin= 1.25D-08
|
|
ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-15 BMatP= 1.26D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03
|
|
Coeff-Com: -0.917D-02 0.506D-01-0.254D+00 0.121D+01
|
|
Coeff: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03
|
|
Coeff: -0.917D-02 0.506D-01-0.254D+00 0.121D+01
|
|
Gap= 0.678 Goal= None Shift= 0.000
|
|
RMSDP=3.91D-09 MaxDP=2.48D-08 DE=-3.69D-13 OVMax= 4.53D-08
|
|
|
|
SCF Done: E(ROHF) = -76.0265262687 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.39D-08 -V/T= 2.0007
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.597132524011D+01 PE=-1.990400412795D+02 EE= 3.789217325339D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.22D-01 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 6.03D-05
|
|
Largest core mixing into a valence orbital is 1.71D-05
|
|
Largest valence mixing into a core orbital is 6.03D-05
|
|
Largest core mixing into a valence orbital is 1.71D-05
|
|
Range of M.O.s used for correlation: 2 24
|
|
NBasis= 24 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 23 NOA= 4 NOB= 4 NVA= 19 NVB= 19
|
|
Singles contribution to E2= -0.2564126025D-16
|
|
Leave Link 801 at Mon Mar 25 23:56:09 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 33378599
|
|
LASXX= 5298 LTotXX= 5298 LenRXX= 11694
|
|
LTotAB= 6396 MaxLAS= 23184 LenRXY= 0
|
|
NonZer= 16992 LenScr= 720896 LnRSAI= 23184
|
|
LnScr1= 720896 LExtra= 0 Total= 1476670
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 33378599
|
|
LASXX= 5298 LTotXX= 5298 LenRXX= 9698
|
|
LTotAB= 4400 MaxLAS= 23184 LenRXY= 0
|
|
NonZer= 14996 LenScr= 720896 LnRSAI= 23184
|
|
LnScr1= 720896 LExtra= 0 Total= 1474674
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6295567342D-02 E2= -0.2539479595D-01
|
|
alpha-beta T2 = 0.3772028504D-01 E2= -0.1512622640D+00
|
|
beta-beta T2 = 0.6295567342D-02 E2= -0.2539479595D-01
|
|
ANorm= 0.1024847023D+01
|
|
E2 = -0.2020518558D+00 EUMP2 = -0.76228578124540D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.76026526269D+02 E(PMP2)= -0.76228578125D+02
|
|
Leave Link 804 at Mon Mar 25 23:56:09 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704.
|
|
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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.87622318D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.7158411D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2002554759
|
|
E3= -0.69497376D-02 EROMP3= -0.76235527862D+02
|
|
E4(SDQ)= -0.22944417D-02 ROMP4(SDQ)= -0.76237822304D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20023936 E(Corr)= -76.226765630
|
|
NORM(A)= 0.10243829D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.5175747D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2010858288
|
|
DE(Corr)= -0.20700071 E(CORR)= -76.233526976 Delta=-6.76D-03
|
|
NORM(A)= 0.10245467D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.3762731D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2110965176
|
|
DE(Corr)= -0.20741294 E(CORR)= -76.233939205 Delta=-4.12D-04
|
|
NORM(A)= 0.10278477D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.2542058D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2132632479
|
|
DE(Corr)= -0.21129349 E(CORR)= -76.237819758 Delta=-3.88D-03
|
|
NORM(A)= 0.10289653D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.1878657D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2108945293
|
|
DE(Corr)= -0.21227911 E(CORR)= -76.238805376 Delta=-9.86D-04
|
|
NORM(A)= 0.10279232D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 9.6982334D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2116093789
|
|
DE(Corr)= -0.21131601 E(CORR)= -76.237842274 Delta= 9.63D-04
|
|
NORM(A)= 0.10282415D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8307163D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2116123793
|
|
DE(Corr)= -0.21161326 E(CORR)= -76.238139531 Delta=-2.97D-04
|
|
NORM(A)= 0.10282433D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.1440484D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2116123545
|
|
DE(Corr)= -0.21161217 E(CORR)= -76.238138435 Delta= 1.10D-06
|
|
NORM(A)= 0.10282438D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.4639794D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2116123329
|
|
DE(Corr)= -0.21161238 E(CORR)= -76.238138647 Delta=-2.13D-07
|
|
NORM(A)= 0.10282439D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.5855734D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2116123330
|
|
DE(Corr)= -0.21161232 E(CORR)= -76.238138590 Delta= 5.70D-08
|
|
NORM(A)= 0.10282439D+01
|
|
CI/CC converged in 10 iterations to DelEn= 5.70D-08 Conv= 1.00D-07 ErrA1= 3.59D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.14D-02
|
|
Time for triples= 2.72 seconds.
|
|
T4(CCSD)= -0.31510854D-02
|
|
T5(CCSD)= 0.94754238D-04
|
|
CCSD(T)= -0.76241194921D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 5.1
|
|
(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 (A1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1)
|
|
(A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309
|
|
Alpha virt. eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448
|
|
Alpha virt. eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933
|
|
Alpha virt. eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552
|
|
Alpha virt. eigenvalues -- 3.33113 3.50741 3.85460 4.14650
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309
|
|
1 1 O 1S 0.99710 -0.20857 0.00000 -0.07054 0.00000
|
|
2 2S 0.01525 0.44304 0.00000 0.15085 0.00000
|
|
3 3S -0.00269 0.37852 0.00000 0.35043 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.63144
|
|
5 4PY 0.00000 0.00000 0.48978 0.00000 0.00000
|
|
6 4PZ -0.00176 -0.07857 0.00000 0.54400 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.49571
|
|
8 5PY 0.00000 0.00000 0.22470 0.00000 0.00000
|
|
9 5PZ 0.00050 0.01259 0.00000 0.36368 0.00000
|
|
10 6D 0 0.00001 0.00134 0.00000 -0.01790 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01822
|
|
12 6D-1 0.00000 0.00000 -0.02674 0.00000 0.00000
|
|
13 6D+2 -0.00012 -0.00291 0.00000 0.00456 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.00021 0.19198 0.32651 -0.20778 0.00000
|
|
16 2S 0.00042 0.01016 0.09136 -0.04134 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.03094
|
|
18 3PY 0.00055 -0.03683 -0.02302 0.03191 0.00000
|
|
19 3PZ -0.00048 0.02067 0.03275 0.00709 0.00000
|
|
20 3 H 1S -0.00021 0.19198 -0.32651 -0.20778 0.00000
|
|
21 2S 0.00042 0.01016 -0.09136 -0.04134 0.00000
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.03094
|
|
23 3PY -0.00055 0.03683 -0.02302 -0.03191 0.00000
|
|
24 3PZ -0.00048 0.02067 -0.03275 0.00709 0.00000
|
|
6 7 8 9 10
|
|
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448
|
|
1 1 O 1S -0.08451 0.00000 0.00000 0.04986 0.04940
|
|
2 2S 0.07152 0.00000 0.00000 -0.26026 -0.12098
|
|
3 3S 0.99622 0.00000 0.00000 0.33194 -0.73095
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.28499 -0.26696 0.00000 0.00000
|
|
6 4PZ -0.19315 0.00000 0.00000 0.33566 -0.75126
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 -0.66990 -0.45267 0.00000 0.00000
|
|
9 5PZ -0.34084 0.00000 0.00000 -0.01509 1.27495
|
|
10 6D 0 0.00777 0.00000 0.00000 0.00254 -0.01367
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.02083 -0.11123 0.00000 0.00000
|
|
13 6D+2 -0.00967 0.00000 0.00000 -0.10602 -0.00851
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.05907 0.02770 0.94394 0.78679 0.54680
|
|
16 2S -0.82658 1.43911 -0.69697 -0.55208 0.10850
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.01701 -0.02037 0.07269 0.29345 -0.07742
|
|
19 3PZ -0.01617 0.01667 -0.14948 -0.06326 0.25551
|
|
20 3 H 1S -0.05907 -0.02770 -0.94394 0.78679 0.54680
|
|
21 2S -0.82658 -1.43911 0.69697 -0.55208 0.10850
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PY -0.01701 -0.02037 0.07269 -0.29345 0.07742
|
|
24 3PZ -0.01617 -0.01667 0.14948 -0.06326 0.25551
|
|
11 12 13 14 15
|
|
(B1)--V (B2)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933
|
|
1 1 O 1S 0.00000 0.00000 0.03835 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.51526 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.46033 0.00000 0.00000
|
|
4 4PX -0.96778 0.00000 0.00000 0.00000 -0.01078
|
|
5 4PY 0.00000 -0.73875 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 -0.13457 0.00000 0.00000
|
|
7 5PX 1.02106 0.00000 0.00000 0.00000 -0.63626
|
|
8 5PY 0.00000 1.75564 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.75542 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.11818 0.00000 0.00000
|
|
11 6D+1 0.00316 0.00000 0.00000 0.00000 -0.16105
|
|
12 6D-1 0.00000 -0.04360 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00669 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.13224 0.00000
|
|
15 2 H 1S 0.00000 -0.37300 0.34614 0.00000 0.00000
|
|
16 2S 0.00000 -0.82034 -0.20185 0.00000 0.00000
|
|
17 3PX 0.01326 0.00000 0.00000 0.68581 0.76499
|
|
18 3PY 0.00000 0.29955 -0.34255 0.00000 0.00000
|
|
19 3PZ 0.00000 -0.18895 -0.53623 0.00000 0.00000
|
|
20 3 H 1S 0.00000 0.37300 0.34614 0.00000 0.00000
|
|
21 2S 0.00000 0.82034 -0.20185 0.00000 0.00000
|
|
22 3PX 0.01326 0.00000 0.00000 -0.68581 0.76499
|
|
23 3PY 0.00000 0.29955 0.34255 0.00000 0.00000
|
|
24 3PZ 0.00000 0.18895 -0.53623 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552
|
|
1 1 O 1S -0.00099 0.00000 0.00000 -0.05386 0.00000
|
|
2 2S -1.61224 0.00000 0.00000 0.71306 0.00000
|
|
3 3S 3.03176 0.00000 0.00000 0.79964 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.01376
|
|
5 4PY 0.00000 -0.00254 0.82983 0.00000 0.00000
|
|
6 4PZ -0.10350 0.00000 0.00000 -0.67095 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.30964
|
|
8 5PY 0.00000 0.88567 0.14202 0.00000 0.00000
|
|
9 5PZ -0.96845 0.00000 0.00000 -0.18095 0.00000
|
|
10 6D 0 -0.11282 0.00000 0.00000 -0.05079 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 1.04233
|
|
12 6D-1 0.00000 0.02948 0.13526 0.00000 0.00000
|
|
13 6D+2 0.10905 0.00000 0.00000 0.21480 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.82420 -0.37868 -0.28386 -0.47267 0.00000
|
|
16 2S -0.38706 -0.08949 -0.33106 -0.16098 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.39646
|
|
18 3PY 0.36699 -0.46899 0.72550 0.73770 0.00000
|
|
19 3PZ 0.01090 -0.69582 -0.54865 -0.54399 0.00000
|
|
20 3 H 1S -0.82420 0.37868 0.28386 -0.47267 0.00000
|
|
21 2S -0.38706 0.08949 0.33106 -0.16098 0.00000
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.39646
|
|
23 3PY -0.36699 -0.46899 0.72550 -0.73770 0.00000
|
|
24 3PZ 0.01090 0.69582 0.54865 -0.54399 0.00000
|
|
21 22 23 24
|
|
(A2)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 3.33113 3.50741 3.85460 4.14650
|
|
1 1 O 1S 0.00000 -0.01277 -0.06355 0.00000
|
|
2 2S 0.00000 -0.15330 -0.19988 0.00000
|
|
3 3S 0.00000 0.50666 2.26607 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 -0.45787
|
|
6 4PZ 0.00000 -0.00692 -0.39814 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 -1.13209
|
|
9 5PZ 0.00000 -0.51538 -0.93852 0.00000
|
|
10 6D 0 0.00000 1.07863 0.17394 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 1.32514
|
|
13 6D+2 0.00000 0.20922 -1.14966 0.00000
|
|
14 6D-2 1.06366 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 -0.27961 -1.22996 1.07037
|
|
16 2S 0.00000 -0.03231 -0.19200 0.28736
|
|
17 3PX -0.36750 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.33796 0.62010 -0.59955
|
|
19 3PZ 0.00000 0.32002 -0.48590 0.49906
|
|
20 3 H 1S 0.00000 -0.27961 -1.22996 -1.07037
|
|
21 2S 0.00000 -0.03231 -0.19200 -0.28736
|
|
22 3PX 0.36750 0.00000 0.00000 0.00000
|
|
23 3PY 0.00000 -0.33796 -0.62010 -0.59955
|
|
24 3PZ 0.00000 0.32002 -0.48590 -0.49906
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04268
|
|
2 2S -0.08784 0.21927
|
|
3 3S -0.10635 0.22052 0.26609
|
|
4 4PX 0.00000 0.00000 0.00000 0.39872
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989
|
|
6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005
|
|
9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000
|
|
10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310
|
|
13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992
|
|
16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475
|
|
17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000
|
|
18 3PY 0.00598 -0.01149 -0.00276 0.00000 -0.01128
|
|
19 3PZ -0.00529 0.01022 0.01031 0.00000 0.01604
|
|
20 3 H 1S -0.02560 0.05371 -0.00014 0.00000 -0.15992
|
|
21 2S 0.00122 -0.00173 -0.01064 0.00000 -0.04475
|
|
22 3PX 0.00000 0.00000 0.00000 0.01954 0.00000
|
|
23 3PY -0.00598 0.01149 0.00276 0.00000 -0.01128
|
|
24 3PZ -0.00529 0.01022 0.01031 0.00000 -0.01604
|
|
6 7 8 9 10
|
|
6 4PZ 0.30212
|
|
7 5PX 0.00000 0.24572
|
|
8 5PY 0.00000 0.00000 0.05049
|
|
9 5PZ 0.19685 0.00000 0.00000 0.13242
|
|
10 6D 0 -0.00984 0.00000 0.00000 -0.00649 0.00032
|
|
11 6D+1 0.00000 -0.00903 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00601 0.00000 0.00000
|
|
13 6D+2 0.00271 0.00000 0.00000 0.00162 -0.00009
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.12811 0.00000 0.07337 -0.07315 0.00398
|
|
16 2S -0.02329 0.00000 0.02053 -0.01490 0.00075
|
|
17 3PX 0.00000 0.01534 0.00000 0.00000 0.00000
|
|
18 3PY 0.02025 0.00000 -0.00517 0.01114 -0.00062
|
|
19 3PZ 0.00223 0.00000 0.00736 0.00284 -0.00010
|
|
20 3 H 1S -0.12811 0.00000 -0.07337 -0.07315 0.00398
|
|
21 2S -0.02329 0.00000 -0.02053 -0.01490 0.00075
|
|
22 3PX 0.00000 0.01534 0.00000 0.00000 0.00000
|
|
23 3PY -0.02025 0.00000 -0.00517 -0.01114 0.00062
|
|
24 3PZ 0.00223 0.00000 -0.00736 0.00284 -0.00010
|
|
11 12 13 14 15
|
|
11 6D+1 0.00033
|
|
12 6D-1 0.00000 0.00071
|
|
13 6D+2 0.00000 0.00000 0.00003
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 -0.00873 -0.00151 0.00000 0.18664
|
|
16 2S 0.00000 -0.00244 -0.00022 0.00000 0.04037
|
|
17 3PX -0.00056 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00062 0.00025 0.00000 -0.02122
|
|
19 3PZ 0.00000 -0.00088 -0.00003 0.00000 0.01319
|
|
20 3 H 1S 0.00000 0.00873 -0.00151 0.00000 -0.02658
|
|
21 2S 0.00000 0.00244 -0.00022 0.00000 -0.01929
|
|
22 3PX -0.00056 0.00000 0.00000 0.00000 0.00000
|
|
23 3PY 0.00000 0.00062 -0.00025 0.00000 0.00618
|
|
24 3PZ 0.00000 0.00088 -0.00003 0.00000 -0.00820
|
|
16 17 18 19 20
|
|
16 2S 0.01016
|
|
17 3PX 0.00000 0.00096
|
|
18 3PY -0.00380 0.00000 0.00291
|
|
19 3PZ 0.00291 0.00000 -0.00129 0.00155
|
|
20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664
|
|
21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037
|
|
22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000
|
|
23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122
|
|
24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319
|
|
21 22 23 24
|
|
21 2S 0.01016
|
|
22 3PX 0.00000 0.00096
|
|
23 3PY 0.00380 0.00000 0.00291
|
|
24 3PZ 0.00291 0.00000 0.00129 0.00155
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04268
|
|
2 2S -0.08784 0.21927
|
|
3 3S -0.10635 0.22052 0.26609
|
|
4 4PX 0.00000 0.00000 0.00000 0.39872
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989
|
|
6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005
|
|
9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000
|
|
10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310
|
|
13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992
|
|
16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475
|
|
17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000
|
|
18 3PY 0.00598 -0.01149 -0.00276 0.00000 -0.01128
|
|
19 3PZ -0.00529 0.01022 0.01031 0.00000 0.01604
|
|
20 3 H 1S -0.02560 0.05371 -0.00014 0.00000 -0.15992
|
|
21 2S 0.00122 -0.00173 -0.01064 0.00000 -0.04475
|
|
22 3PX 0.00000 0.00000 0.00000 0.01954 0.00000
|
|
23 3PY -0.00598 0.01149 0.00276 0.00000 -0.01128
|
|
24 3PZ -0.00529 0.01022 0.01031 0.00000 -0.01604
|
|
6 7 8 9 10
|
|
6 4PZ 0.30212
|
|
7 5PX 0.00000 0.24572
|
|
8 5PY 0.00000 0.00000 0.05049
|
|
9 5PZ 0.19685 0.00000 0.00000 0.13242
|
|
10 6D 0 -0.00984 0.00000 0.00000 -0.00649 0.00032
|
|
11 6D+1 0.00000 -0.00903 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00601 0.00000 0.00000
|
|
13 6D+2 0.00271 0.00000 0.00000 0.00162 -0.00009
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.12811 0.00000 0.07337 -0.07315 0.00398
|
|
16 2S -0.02329 0.00000 0.02053 -0.01490 0.00075
|
|
17 3PX 0.00000 0.01534 0.00000 0.00000 0.00000
|
|
18 3PY 0.02025 0.00000 -0.00517 0.01114 -0.00062
|
|
19 3PZ 0.00223 0.00000 0.00736 0.00284 -0.00010
|
|
20 3 H 1S -0.12811 0.00000 -0.07337 -0.07315 0.00398
|
|
21 2S -0.02329 0.00000 -0.02053 -0.01490 0.00075
|
|
22 3PX 0.00000 0.01534 0.00000 0.00000 0.00000
|
|
23 3PY -0.02025 0.00000 -0.00517 -0.01114 0.00062
|
|
24 3PZ 0.00223 0.00000 -0.00736 0.00284 -0.00010
|
|
11 12 13 14 15
|
|
11 6D+1 0.00033
|
|
12 6D-1 0.00000 0.00071
|
|
13 6D+2 0.00000 0.00000 0.00003
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 -0.00873 -0.00151 0.00000 0.18664
|
|
16 2S 0.00000 -0.00244 -0.00022 0.00000 0.04037
|
|
17 3PX -0.00056 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00062 0.00025 0.00000 -0.02122
|
|
19 3PZ 0.00000 -0.00088 -0.00003 0.00000 0.01319
|
|
20 3 H 1S 0.00000 0.00873 -0.00151 0.00000 -0.02658
|
|
21 2S 0.00000 0.00244 -0.00022 0.00000 -0.01929
|
|
22 3PX -0.00056 0.00000 0.00000 0.00000 0.00000
|
|
23 3PY 0.00000 0.00062 -0.00025 0.00000 0.00618
|
|
24 3PZ 0.00000 0.00088 -0.00003 0.00000 -0.00820
|
|
16 17 18 19 20
|
|
16 2S 0.01016
|
|
17 3PX 0.00000 0.00096
|
|
18 3PY -0.00380 0.00000 0.00291
|
|
19 3PZ 0.00291 0.00000 -0.00129 0.00155
|
|
20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664
|
|
21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037
|
|
22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000
|
|
23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122
|
|
24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319
|
|
21 22 23 24
|
|
21 2S 0.01016
|
|
22 3PX 0.00000 0.00096
|
|
23 3PY 0.00380 0.00000 0.00291
|
|
24 3PZ 0.00291 0.00000 0.00129 0.00155
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.08537
|
|
2 2S -0.03956 0.43855
|
|
3 3S -0.03910 0.34941 0.53218
|
|
4 4PX 0.00000 0.00000 0.00000 0.79744
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47977
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31381 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11033
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042
|
|
16 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748
|
|
17 3PX 0.00000 0.00000 0.00000 0.00754 0.00000
|
|
18 3PY -0.00097 0.00810 0.00170 0.00000 0.00364
|
|
19 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893
|
|
20 3 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042
|
|
21 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748
|
|
22 3PX 0.00000 0.00000 0.00000 0.00754 0.00000
|
|
23 3PY -0.00097 0.00810 0.00170 0.00000 0.00364
|
|
24 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893
|
|
6 7 8 9 10
|
|
6 4PZ 0.60423
|
|
7 5PX 0.00000 0.49145
|
|
8 5PY 0.00000 0.00000 0.10098
|
|
9 5PZ 0.19735 0.00000 0.00000 0.26484
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00064
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013
|
|
16 2S 0.00306 0.00000 0.01268 0.00723 0.00000
|
|
17 3PX 0.00000 0.01194 0.00000 0.00000 0.00000
|
|
18 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022
|
|
19 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004
|
|
20 3 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013
|
|
21 2S 0.00306 0.00000 0.01268 0.00723 0.00000
|
|
22 3PX 0.00000 0.01194 0.00000 0.00000 0.00000
|
|
23 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022
|
|
24 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004
|
|
11 12 13 14 15
|
|
11 6D+1 0.00066
|
|
12 6D-1 0.00000 0.00143
|
|
13 6D+2 0.00000 0.00000 0.00006
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00337 0.00037 0.00000 0.37328
|
|
16 2S 0.00000 0.00010 0.00001 0.00000 0.05530
|
|
17 3PX 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00020 -0.00001 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000
|
|
20 3 H 1S 0.00000 0.00337 0.00037 0.00000 -0.00645
|
|
21 2S 0.00000 0.00010 0.00001 0.00000 -0.01188
|
|
22 3PX 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
23 3PY 0.00000 0.00020 -0.00001 0.00000 0.00198
|
|
24 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.02032
|
|
17 3PX 0.00000 0.00191
|
|
18 3PY 0.00000 0.00000 0.00581
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00310
|
|
20 3 H 1S -0.01188 0.00000 0.00198 0.00000 0.37328
|
|
21 2S -0.00794 0.00000 -0.00014 0.00000 0.05530
|
|
22 3PX 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
23 3PY -0.00014 0.00000 0.00093 0.00000 0.00000
|
|
24 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
21 22 23 24
|
|
21 2S 0.02032
|
|
22 3PX 0.00000 0.00191
|
|
23 3PY 0.00000 0.00000 0.00581
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00310
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.99870 0.99935 0.99935 0.00000
|
|
2 2S 0.83703 0.41852 0.41852 0.00000
|
|
3 3S 0.82806 0.41403 0.41403 0.00000
|
|
4 4PX 1.12634 0.56317 0.56317 0.00000
|
|
5 4PY 0.77103 0.38552 0.38552 0.00000
|
|
6 4PZ 0.91862 0.45931 0.45931 0.00000
|
|
7 5PX 0.82913 0.41456 0.41456 0.00000
|
|
8 5PY 0.38605 0.19302 0.19302 0.00000
|
|
9 5PZ 0.60233 0.30117 0.30117 0.00000
|
|
10 6D 0 0.00142 0.00071 0.00071 0.00000
|
|
11 6D+1 0.00110 0.00055 0.00055 0.00000
|
|
12 6D-1 0.00890 0.00445 0.00445 0.00000
|
|
13 6D+2 0.00081 0.00041 0.00041 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.68789 0.34395 0.34395 0.00000
|
|
16 2S 0.07139 0.03570 0.03570 0.00000
|
|
17 3PX 0.02171 0.01086 0.01086 0.00000
|
|
18 3PY 0.03754 0.01877 0.01877 0.00000
|
|
19 3PZ 0.02669 0.01335 0.01335 0.00000
|
|
20 3 H 1S 0.68789 0.34395 0.34395 0.00000
|
|
21 2S 0.07139 0.03570 0.03570 0.00000
|
|
22 3PX 0.02171 0.01086 0.01086 0.00000
|
|
23 3PY 0.03754 0.01877 0.01877 0.00000
|
|
24 3PZ 0.02669 0.01335 0.01335 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 O 7.582098 0.363715 0.363715
|
|
2 H 0.363715 0.515016 -0.033495
|
|
3 H 0.363715 -0.033495 0.515016
|
|
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 -0.309528 0.000000
|
|
2 H 0.154764 0.000000
|
|
3 H 0.154764 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>= 18.7876
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.0731 Tot= 2.0731
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.0437 YY= -4.1463 ZZ= -5.8662
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.3583 YY= 1.5391 ZZ= -0.1808
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2132 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.2978 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.3044 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -4.8625 YYYY= -5.5663 ZZZZ= -5.8686 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.0331 XXZZ= -1.8492 YYZZ= -1.5219
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.150016517281D+00 E-N=-1.990400414081D+02 KE= 7.597132524011D+01
|
|
Symmetry A1 KE= 6.793850989295D+01
|
|
Symmetry A2 KE= 8.170227451739D-35
|
|
Symmetry B1 KE= 4.559094420521D+00
|
|
Symmetry B2 KE= 3.473720926644D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -20.551721 29.201068
|
|
2 (A1)--O -1.334870 2.610809
|
|
3 (B2)--O -0.695195 1.736860
|
|
4 (A1)--O -0.567306 2.157377
|
|
5 (B1)--O -0.493092 2.279547
|
|
6 (A1)--V 0.184589 0.780333
|
|
7 (B2)--V 0.255626 0.765588
|
|
8 (B2)--V 0.783148 1.905075
|
|
9 (A1)--V 0.853355 2.253259
|
|
10 (A1)--V 1.164480 2.991427
|
|
11 (B1)--V 1.200112 3.672305
|
|
12 (B2)--V 1.254435 2.862656
|
|
13 (A1)--V 1.438027 2.213531
|
|
14 (A2)--V 1.477625 1.961740
|
|
15 (B1)--V 1.669327 2.112450
|
|
16 (A1)--V 1.866604 3.534609
|
|
17 (B2)--V 1.934235 2.326854
|
|
18 (B2)--V 2.439358 4.230031
|
|
19 (A1)--V 2.479735 4.459820
|
|
20 (B1)--V 3.285518 4.414196
|
|
21 (A2)--V 3.331133 4.485646
|
|
22 (A1)--V 3.507407 4.683211
|
|
23 (A1)--V 3.854598 5.415138
|
|
24 (B2)--V 4.146500 5.777930
|
|
Total kinetic energy from orbitals= 7.597132524011D+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 Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2O1\LOOS\25-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.96210248\H,1,0
|
|
.96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0
|
|
265263\MP2=-76.2285781\MP3=-76.2355279\PUHF=-76.0265263\PMP2-0=-76.228
|
|
5781\MP4SDQ=-76.2378223\CCSD=-76.2381386\CCSD(T)=-76.2411949\RMSD=3.90
|
|
7e-09\PG=C02V [C2(O1),SGV(H2)]\\@
|
|
|
|
|
|
I WOULD TAKE COUNSEL OF MYSELF.
|
|
I WOULD STOP AND LOOK WITHIN
|
|
AND LOOKING WITHIN, LOOK BACK, ALSO
|
|
THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING
|
|
OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION.
|
|
I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING,
|
|
WHETHER I HAVE BEEN WASTING, OR ENJOYING
|
|
THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS,
|
|
ANNOYANCES AND SOMETIMES WRATH,
|
|
BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG.....
|
|
HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED
|
|
ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM,
|
|
UNDERGIRDED MY SECURITY,
|
|
OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS.....
|
|
HAVE I BEEN TRYING TO STOP THE CLOCK
|
|
TO HOLD THE WORLD
|
|
IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY.....
|
|
HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME...
|
|
LET ME INDEED TAKE COUNSEL OF MYSELF
|
|
AND SET MY DIRECTIONS STRAIGHT.
|
|
|
|
R.T. WESTON AS ADAPTED BY D. OSBORN 1967
|
|
Job cpu time: 0 days 0 hours 0 minutes 6.4 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:56:20 2019.
|