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srDFT_G2/G09/Large_core/Atoms/avtz/P.out
Pierre-Francois Loos ca128a0e6d data
2019-04-04 11:10:45 +02:00

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Entering Gaussian System, Link 0=g09
Input=P.inp
Output=P.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10258.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10259.
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
3-Apr-2019
******************************************
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Apr 3 23:43:20 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 4
P
NAtoms= 1 NQM= 1 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
IAtWgt= 31
AtmWgt= 30.9737634
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 1.1316000
AtZNuc= 15.0000000
Leave Link 101 at Wed Apr 3 23:43:20 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry P(4)
Framework group OH[O(P)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Apr 3 23:43:20 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 64 were deleted.
AO basis set (Overlap normalization):
Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.3124000000D+06 0.5764091004D-04
0.4680000000D+05 0.4478410293D-03
0.1065000000D+05 0.2346978532D-02
0.3018000000D+04 0.9772573146D-02
0.9868000000D+03 0.3411096726D-01
0.3574000000D+03 0.1000955474D+00
0.1396000000D+03 0.2340950740D+00
0.5763000000D+02 0.3818858240D+00
0.2460000000D+02 0.3174111914D+00
0.1012000000D+02 0.7089576183D-01
0.1805000000D+01 0.4038263680D-02
Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.3018000000D+04 -0.1081317431D-04
0.9868000000D+03 -0.2023738393D-03
0.3574000000D+03 -0.1662574110D-02
0.1396000000D+03 -0.1076395590D-01
0.5763000000D+02 -0.4608972279D-01
0.2460000000D+02 -0.1034635888D+00
0.1012000000D+02 0.5591776592D-01
0.4283000000D+01 0.5310306353D+00
0.1805000000D+01 0.5202543715D+00
Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3018000000D+04 -0.1892550663D-05
0.9868000000D+03 0.5428187278D-05
0.1396000000D+03 0.2660144015D-03
0.5763000000D+02 0.9877977341D-03
0.2460000000D+02 0.4720659090D-02
0.1012000000D+02 -0.3298171869D-02
0.4283000000D+01 -0.7260629942D-01
0.1805000000D+01 -0.3366220404D+00
0.2782000000D+00 0.1153296401D+01
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.6158000000D+00 0.1000000000D+01
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.1055000000D+00 0.1000000000D+01
Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.4090000000D-01 0.1000000000D+01
Atom P1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.5049000000D+03 0.2432259834D-02
0.1194000000D+03 0.1929407536D-01
0.3796000000D+02 0.8841910987D-01
0.1395000000D+02 0.2545303458D+00
0.5457000000D+01 0.4398877607D+00
0.2177000000D+01 0.3832874854D+00
Atom P1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.1194000000D+03 -0.9580976701D-04
0.3796000000D+02 -0.7898985479D-03
0.1395000000D+02 -0.6425118319D-02
0.5457000000D+01 -0.1491216401D-01
0.2177000000D+01 -0.3173538774D-01
0.2877000000D+00 0.1011555363D+01
Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.8010000000D+00 0.1000000000D+01
Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.9714000000D-01 0.1000000000D+01
Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.3070000000D-01 0.1000000000D+01
Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.2160000000D+00 0.1000000000D+01
Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.6520000000D+00 0.1000000000D+01
Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.7750000000D-01 0.1000000000D+01
Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
0.4520000000D+00 0.1000000000D+01
Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
0.1650000000D+00 0.1000000000D+01
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
There are 12 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 9 symmetry adapted basis functions of B2U symmetry.
There are 9 symmetry adapted basis functions of B3U symmetry.
50 basis functions, 115 primitive gaussians, 59 cartesian basis functions
9 alpha electrons 6 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Apr 3 23:43:21 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.
NBasis= 50 RedAO= T EigKep= 4.50D-02 NBF= 12 3 3 3 2 9 9 9
NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9
Leave Link 302 at Wed Apr 3 23:43:21 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 3 23:43:21 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+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= -340.227801739251
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
(EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
(EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U)
(T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U)
(T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
(A1G)
The electronic state of the initial guess is 4-A1G.
Leave Link 401 at Wed Apr 3 23:43:21 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2828317.
IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248
LenX= 33302248 LenY= 33298326
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -340.695028754972
DIIS: error= 6.61D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -340.695028754972 IErMin= 1 ErrMin= 6.61D-02
ErrMax= 6.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-02 BMatP= 8.10D-02
IDIUse=3 WtCom= 3.39D-01 WtEn= 6.61D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.204 Goal= None Shift= 0.000
GapD= 0.204 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.28D-03 MaxDP=8.58D-02 OVMax= 1.03D-01
Cycle 2 Pass 1 IDiag 1:
E= -340.703548067987 Delta-E= -0.008519313014 Rises=F Damp=T
DIIS: error= 3.19D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -340.703548067987 IErMin= 2 ErrMin= 3.19D-02
ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 8.10D-02
IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01
Coeff-Com: -0.728D+00 0.173D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.496D+00 0.150D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=4.46D-03 MaxDP=8.02D-02 DE=-8.52D-03 OVMax= 1.57D-01
Cycle 3 Pass 1 IDiag 1:
E= -340.700720795746 Delta-E= 0.002827272241 Rises=F Damp=F
DIIS: error= 1.50D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -340.703548067987 IErMin= 3 ErrMin= 1.50D-02
ErrMax= 1.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-03 BMatP= 1.85D-02
IDIUse=3 WtCom= 8.50D-01 WtEn= 1.50D-01
Coeff-Com: -0.471D+00 0.968D+00 0.503D+00
Coeff-En: 0.000D+00 0.571D+00 0.429D+00
Coeff: -0.401D+00 0.909D+00 0.492D+00
Gap= 0.195 Goal= None Shift= 0.000
RMSDP=3.08D-03 MaxDP=5.88D-02 DE= 2.83D-03 OVMax= 8.83D-02
Cycle 4 Pass 1 IDiag 1:
E= -340.715055115208 Delta-E= -0.014334319463 Rises=F Damp=F
DIIS: error= 3.85D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -340.715055115208 IErMin= 4 ErrMin= 3.85D-03
ErrMax= 3.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-04 BMatP= 6.04D-03
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.85D-02
Coeff-Com: -0.157D+00 0.319D+00-0.314D-01 0.869D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.151D+00 0.307D+00-0.302D-01 0.874D+00
Gap= 0.192 Goal= None Shift= 0.000
RMSDP=7.49D-04 MaxDP=1.40D-02 DE=-1.43D-02 OVMax= 2.20D-02
Cycle 5 Pass 1 IDiag 1:
E= -340.716017537496 Delta-E= -0.000962422288 Rises=F Damp=F
DIIS: error= 1.19D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -340.716017537496 IErMin= 5 ErrMin= 1.19D-03
ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 3.99D-04
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02
Coeff-Com: -0.705D-01 0.138D+00 0.104D+00-0.566D+00 0.139D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.696D-01 0.137D+00 0.103D+00-0.560D+00 0.139D+01
Gap= 0.192 Goal= None Shift= 0.000
RMSDP=1.53D-04 MaxDP=3.29D-03 DE=-9.62D-04 OVMax= 3.81D-03
Cycle 6 Pass 1 IDiag 1:
E= -340.716085921765 Delta-E= -0.000068384269 Rises=F Damp=F
DIIS: error= 7.12D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -340.716085921765 IErMin= 6 ErrMin= 7.12D-04
ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 4.09D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03
Coeff-Com: -0.391D-03 0.221D-02-0.137D-01-0.168D+00 0.514D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.388D-03 0.219D-02-0.136D-01-0.166D+00 0.510D-01 0.113D+01
Gap= 0.192 Goal= None Shift= 0.000
RMSDP=2.18D-04 MaxDP=4.20D-03 DE=-6.84D-05 OVMax= 6.22D-03
Cycle 7 Pass 1 IDiag 1:
E= -340.716123464667 Delta-E= -0.000037542902 Rises=F Damp=F
DIIS: error= 3.48D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -340.716123464667 IErMin= 7 ErrMin= 3.48D-05
ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 1.31D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.302D-03 0.114D-02-0.234D-02-0.182D-01-0.578D-01 0.271D+00
Coeff-Com: 0.806D+00
Coeff: -0.302D-03 0.114D-02-0.234D-02-0.182D-01-0.578D-01 0.271D+00
Coeff: 0.806D+00
Gap= 0.192 Goal= None Shift= 0.000
RMSDP=1.20D-05 MaxDP=2.28D-04 DE=-3.75D-05 OVMax= 2.35D-04
Cycle 8 Pass 1 IDiag 1:
E= -340.716123524984 Delta-E= -0.000000060316 Rises=F Damp=F
DIIS: error= 2.93D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -340.716123524984 IErMin= 8 ErrMin= 2.93D-06
ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 2.84D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.165D-04 0.178D-04-0.120D-03-0.175D-02 0.449D-02-0.192D-02
Coeff-Com: -0.113D+00 0.111D+01
Coeff: -0.165D-04 0.178D-04-0.120D-03-0.175D-02 0.449D-02-0.192D-02
Coeff: -0.113D+00 0.111D+01
Gap= 0.192 Goal= None Shift= 0.000
RMSDP=7.01D-07 MaxDP=1.96D-05 DE=-6.03D-08 OVMax= 2.07D-05
Cycle 9 Pass 1 IDiag 1:
E= -340.716123525556 Delta-E= -0.000000000572 Rises=F Damp=F
DIIS: error= 2.36D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -340.716123525556 IErMin= 9 ErrMin= 2.36D-07
ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 3.16D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.446D-05-0.513D-05 0.267D-05 0.883D-04-0.644D-03 0.187D-02
Coeff-Com: 0.171D-01-0.224D+00 0.121D+01
Coeff: 0.446D-05-0.513D-05 0.267D-05 0.883D-04-0.644D-03 0.187D-02
Coeff: 0.171D-01-0.224D+00 0.121D+01
Gap= 0.192 Goal= None Shift= 0.000
RMSDP=7.08D-08 MaxDP=1.18D-06 DE=-5.72D-10 OVMax= 1.25D-06
Cycle 10 Pass 1 IDiag 1:
E= -340.716123525559 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.87D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -340.716123525559 IErMin=10 ErrMin= 1.87D-08
ErrMax= 1.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-15 BMatP= 1.16D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.742D-07-0.182D-06 0.223D-06-0.534D-06 0.456D-04-0.181D-03
Coeff-Com: -0.126D-02 0.221D-01-0.125D+00 0.110D+01
Coeff: -0.742D-07-0.182D-06 0.223D-06-0.534D-06 0.456D-04-0.181D-03
Coeff: -0.126D-02 0.221D-01-0.125D+00 0.110D+01
Gap= 0.192 Goal= None Shift= 0.000
RMSDP=4.07D-09 MaxDP=9.08D-08 DE=-3.30D-12 OVMax= 1.28D-07
SCF Done: E(ROHF) = -340.716123526 A.U. after 10 cycles
NFock= 10 Conv=0.41D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
<L.S>= 0.000000000000E+00
KE= 3.407056721808D+02 PE=-8.121947565637D+02 EE= 1.307729608574D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 3.7500, after 3.7500
Leave Link 502 at Wed Apr 3 23:43:23 2019, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+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 5.10D-04
Largest core mixing into a valence orbital is 1.91D-04
Largest valence mixing into a core orbital is 5.96D-04
Largest core mixing into a valence orbital is 2.77D-04
Range of M.O.s used for correlation: 6 50
NBasis= 50 NAE= 9 NBE= 6 NFC= 5 NFV= 0
NROrb= 45 NOA= 4 NOB= 1 NVA= 41 NVB= 44
Singles contribution to E2= -0.2321709154D-03
Leave Link 801 at Wed Apr 3 23:43:23 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33269959
LASXX= 21445 LTotXX= 21445 LenRXX= 21445
LTotAB= 23654 MaxLAS= 318600 LenRXY= 318600
NonZer= 345600 LenScr= 917504 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1257549
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33269959
LASXX= 5722 LTotXX= 5722 LenRXX= 79650
LTotAB= 5217 MaxLAS= 79650 LenRXY= 5217
NonZer= 86400 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 805763
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(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 = 0.1208584787D-01 E2= -0.2309009609D-01
alpha-beta T2 = 0.3195248279D-01 E2= -0.6122841305D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1021857533D+01
E2 = -0.8455068005D-01 EUMP2 = -0.34080067420561D+03
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
E(PUHF)= -0.34071612353D+03 E(PMP2)= -0.34080067421D+03
Leave Link 804 at Wed Apr 3 23:43:25 2019, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 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=2763196.
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= 1275 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= 14
NAB= 4 NAA= 6 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
MP4(R+Q)= 0.19426830D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.2027397D-02 conv= 1.00D-05.
RLE energy= -0.0817741853
E3= -0.16561991D-01 EROMP3= -0.34081723620D+03
E4(SDQ)= -0.15622054D-02 ROMP4(SDQ)= -0.34081879840D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.81679866E-01 E(Corr)= -340.79780339
NORM(A)= 0.10202709D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.3065070D-01 conv= 1.00D-05.
RLE energy= -0.0850369993
DE(Corr)= -0.97826819E-01 E(CORR)= -340.81395034 Delta=-1.61D-02
NORM(A)= 0.10220595D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.1009490D-01 conv= 1.00D-05.
RLE energy= -0.0968332816
DE(Corr)= -0.98465947E-01 E(CORR)= -340.81458947 Delta=-6.39D-04
NORM(A)= 0.10296244D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 3.3542248D-02 conv= 1.00D-05.
RLE energy= -0.0990081944
DE(Corr)= -0.10095868 E(CORR)= -340.81708220 Delta=-2.49D-03
NORM(A)= 0.10312353D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.9610304D-02 conv= 1.00D-05.
RLE energy= -0.1024097340
DE(Corr)= -0.10141967 E(CORR)= -340.81754320 Delta=-4.61D-04
NORM(A)= 0.10337875D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 2.5097403D-03 conv= 1.00D-05.
RLE energy= -0.1020129930
DE(Corr)= -0.10210237 E(CORR)= -340.81822590 Delta=-6.83D-04
NORM(A)= 0.10334814D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 9.5836275D-05 conv= 1.00D-05.
RLE energy= -0.1020264929
DE(Corr)= -0.10202286 E(CORR)= -340.81814639 Delta= 7.95D-05
NORM(A)= 0.10334924D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.4888871D-05 conv= 1.00D-05.
RLE energy= -0.1020253727
DE(Corr)= -0.10202570 E(CORR)= -340.81814922 Delta=-2.84D-06
NORM(A)= 0.10334916D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 4.5913713D-06 conv= 1.00D-05.
RLE energy= -0.1020255001
DE(Corr)= -0.10202548 E(CORR)= -340.81814900 Delta= 2.20D-07
NORM(A)= 0.10334917D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.1088420D-06 conv= 1.00D-05.
RLE energy= -0.1020254967
DE(Corr)= -0.10202550 E(CORR)= -340.81814902 Delta=-2.03D-08
NORM(A)= 0.10334916D+01
CI/CC converged in 10 iterations to DelEn=-2.03D-08 Conv= 1.00D-07 ErrA1= 1.11D-06 Conv= 1.00D-05
Largest amplitude= 3.81D-02
Time for triples= 13.19 seconds.
T4(CCSD)= -0.39961927D-02
T5(CCSD)= 0.24465623D-05
CCSD(T)= -0.34082214277D+03
Discarding MO integrals.
Leave Link 913 at Wed Apr 3 23:44:04 2019, MaxMem= 33554432 cpu: 16.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (EG) (T2G)
(T2G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (EG)
(T2G) (A1G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A)
(T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (?A)
(A2U) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
The electronic state is 4-A1G.
Alpha occ. eigenvalues -- -79.98031 -7.52242 -5.42034 -5.42034 -5.42034
Alpha occ. eigenvalues -- -0.83552 -0.39185 -0.39185 -0.39185
Alpha virt. eigenvalues -- 0.08116 0.08526 0.08526 0.08526 0.19484
Alpha virt. eigenvalues -- 0.19484 0.19484 0.19484 0.19484 0.49010
Alpha virt. eigenvalues -- 0.49010 0.49010 0.55601 0.55601 0.55601
Alpha virt. eigenvalues -- 0.55601 0.55601 0.58812 0.63890 0.63890
Alpha virt. eigenvalues -- 0.63890 0.63890 0.63890 0.63890 0.63890
Alpha virt. eigenvalues -- 1.63586 1.63586 1.63586 1.63586 1.63586
Alpha virt. eigenvalues -- 1.85395 1.85395 1.85395 1.85395 1.85395
Alpha virt. eigenvalues -- 1.85395 1.85395 2.26959 2.26959 2.26959
Alpha virt. eigenvalues -- 3.30774
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -79.98031 -7.52242 -5.42034 -5.42034 -5.42034
1 1 P 1S 1.00104 -0.27258 0.00000 0.00000 0.00000
2 2S -0.00338 0.99460 0.00000 0.00000 0.00000
3 3S 0.00045 -0.00902 0.00000 0.00000 0.00000
4 4S -0.00086 0.06077 0.00000 0.00000 0.00000
5 5S -0.00020 0.00308 0.00000 0.00000 0.00000
6 6S 0.00006 -0.00075 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.96092
8 7PY 0.00000 0.00000 0.00000 0.96092 0.00000
9 7PZ 0.00000 0.00000 0.96092 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00413
11 8PY 0.00000 0.00000 0.00000 -0.00413 0.00000
12 8PZ 0.00000 0.00000 -0.00413 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.07739
14 9PY 0.00000 0.00000 0.00000 0.07739 0.00000
15 9PZ 0.00000 0.00000 0.07739 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00226
17 10PY 0.00000 0.00000 0.00000 0.00226 0.00000
18 10PZ 0.00000 0.00000 0.00226 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00065
20 11PY 0.00000 0.00000 0.00000 -0.00065 0.00000
21 11PZ 0.00000 0.00000 -0.00065 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V
Eigenvalues -- -0.83552 -0.39185 -0.39185 -0.39185 0.08116
1 1 P 1S 0.07487 0.00000 0.00000 0.00000 -0.01703
2 2S -0.28570 0.00000 0.00000 0.00000 0.15410
3 3S 0.61052 0.00000 0.00000 0.00000 0.02532
4 4S 0.07388 0.00000 0.00000 0.00000 -0.04831
5 5S 0.39850 0.00000 0.00000 0.00000 -1.40886
6 6S 0.00459 0.00000 0.00000 0.00000 1.87277
7 7PX 0.00000 0.00000 -0.22785 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 -0.22785 0.00000
9 7PZ 0.00000 -0.22785 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.57440 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.57440 0.00000
12 8PZ 0.00000 0.57440 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.15238 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.15238 0.00000
15 9PZ 0.00000 0.15238 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.41054 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.41054 0.00000
18 10PZ 0.00000 0.41054 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.01567 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.01567 0.00000
21 11PZ 0.00000 0.01567 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
Eigenvalues -- 0.08526 0.08526 0.08526 0.19484 0.19484
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.06247 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.06247 0.00000 0.00000
9 7PZ 0.00000 0.06247 0.00000 0.00000 0.00000
10 8PX -0.02780 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 -0.02780 0.00000 0.00000
12 8PZ 0.00000 -0.02780 0.00000 0.00000 0.00000
13 9PX -0.06602 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 -0.06602 0.00000 0.00000
15 9PZ 0.00000 -0.06602 0.00000 0.00000 0.00000
16 10PX -0.60997 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 -0.60997 0.00000 0.00000
18 10PZ 0.00000 -0.60997 0.00000 0.00000 0.00000
19 11PX 1.29360 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 1.29360 0.00000 0.00000
21 11PZ 0.00000 1.29360 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.02531 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 -0.06573 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.07043
27 13D 0 0.00000 0.00000 0.00000 -0.03786 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.09832 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.10536
32 14D 0 0.00000 0.00000 0.00000 -0.36747 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.95443 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 1.02273
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(EG)--V (T2G)--V (T2G)--V (T1U)--V (T1U)--V
Eigenvalues -- 0.19484 0.19484 0.19484 0.49010 0.49010
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.14145 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.14145
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 -1.36016 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 -1.36016
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 -0.01646 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.01646
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 1.89666 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 1.89666
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 -0.72958 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.72958
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 -0.06573 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 -0.07043 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 -0.07043 0.00000 0.00000
25 12D+2 -0.02531 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.09832 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.10536 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.10536 0.00000 0.00000
30 13D+2 0.03786 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.95443 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 1.02273 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 1.02273 0.00000 0.00000
35 14D+2 0.36747 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(T1U)--V (EG)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 0.49010 0.55601 0.55601 0.55601 0.55601
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.14145 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ -1.36016 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ -0.01646 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 1.89666 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ -0.72958 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.33785 0.00000 0.00000 1.13290
23 12D+1 0.00000 0.00000 1.18221 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 1.18221 0.00000
25 12D+2 0.00000 1.13290 0.00000 0.00000 -0.33785
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.04039 0.00000 0.00000 0.13544
28 13D+1 0.00000 0.00000 0.14133 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.14133 0.00000
30 13D+2 0.00000 0.13544 0.00000 0.00000 -0.04039
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 -0.23083 0.00000 0.00000 -0.77405
33 14D+1 0.00000 0.00000 -0.80774 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 -0.80774 0.00000
35 14D+2 0.00000 -0.77405 0.00000 0.00000 0.23083
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(T2G)--V (A1G)--V V (A2U)--V V
Eigenvalues -- 0.55601 0.58812 0.63890 0.63890 0.63890
1 1 P 1S 0.00000 -0.09661 0.00000 0.00000 0.00000
2 2S 0.00000 -0.23012 0.00000 0.00000 0.00000
3 3S 0.00000 -2.21139 0.00000 0.00000 0.00000
4 4S 0.00000 -0.18410 0.00000 0.00000 0.00000
5 5S 0.00000 3.65763 0.00000 0.00000 0.00000
6 6S 0.00000 -1.56434 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 1.18221 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.14133 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 -0.80774 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 -0.11342 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.11405
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.02465 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 -0.11607 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.02157
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 1.03833 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 1.04406
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 -0.22565 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 1.06256 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.19743
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V (T2G)--V
Eigenvalues -- 0.63890 0.63890 0.63890 0.63890 1.63586
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 -1.22476
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 1.31492
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.46891
37 15F 0 0.00000 0.00000 0.00000 -0.02465 0.00000
38 15F+1 0.00000 0.02157 0.00000 0.00000 0.00000
39 15F-1 0.06190 0.00000 -0.09819 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 -0.11342 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 -0.11405 0.00000 0.00000 0.00000
43 15F-3 -0.09819 0.00000 -0.06190 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.22565 0.00000
45 16F+1 0.00000 -0.19743 0.00000 0.00000 0.00000
46 16F-1 -0.56665 0.00000 0.89886 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 1.03833 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 1.04406 0.00000 0.00000 0.00000
50 16F-3 0.89886 0.00000 0.56665 0.00000 0.00000
36 37 38 39 40
(T2G)--V (T2G)--V (EG)--V (EG)--V V
Eigenvalues -- 1.63586 1.63586 1.63586 1.63586 1.85395
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 -1.17175 -0.35643 0.00000
23 12D+1 0.00000 -1.22476 0.00000 0.00000 0.00000
24 12D-1 -1.22476 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.35643 -1.17175 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 1.25801 0.38267 0.00000
28 13D+1 0.00000 1.31492 0.00000 0.00000 0.00000
29 13D-1 1.31492 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 -0.38267 1.25801 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.44861 0.13646 0.00000
33 14D+1 0.00000 0.46891 0.00000 0.00000 0.00000
34 14D-1 0.46891 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 -0.13646 0.44861 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.66827
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 1.02030
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.33420
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.51025
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V (A2U)--V V
Eigenvalues -- 1.85395 1.85395 1.85395 1.85395 1.85395
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 1.16605 0.00000 0.00000 -0.35768
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.56402 0.00000 1.08143 0.00000 0.00000
40 15F+2 0.00000 0.35768 0.00000 0.00000 1.16605
41 15F-2 0.00000 0.00000 0.00000 1.21968 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 1.08143 0.00000 -0.56402 0.00000 0.00000
44 16F 0 0.00000 -0.58313 0.00000 0.00000 0.17887
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 -0.28206 0.00000 -0.54081 0.00000 0.00000
47 16F+2 0.00000 -0.17887 0.00000 0.00000 -0.58313
48 16F-2 0.00000 0.00000 0.00000 -0.60995 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 -0.54081 0.00000 0.28206 0.00000 0.00000
46 47 48 49 50
V (T1U)--V (T1U)--V (T1U)--V (A1G)--V
Eigenvalues -- 1.85395 2.26959 2.26959 2.26959 3.30774
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.01018
2 2S 0.00000 0.00000 0.00000 0.00000 2.68171
3 3S 0.00000 0.00000 0.00000 0.00000 4.32236
4 4S 0.00000 0.00000 0.00000 0.00000 -3.79043
5 5S 0.00000 0.00000 0.00000 0.00000 -2.91322
6 6S 0.00000 0.00000 0.00000 0.00000 0.93885
7 7PX 0.00000 0.71986 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.71986 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.71986 0.00000
10 8PX 0.00000 1.94911 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 1.94911 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 1.94911 0.00000
13 9PX 0.00000 -1.90578 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 -1.90578 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 -1.90578 0.00000
16 10PX 0.00000 -0.98364 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 -0.98364 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 -0.98364 0.00000
19 11PX 0.00000 0.29916 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.29916 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.29916 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 1.02030 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.66827 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 -0.51025 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 -0.33420 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08198
2 2S -0.29588 1.07087
3 3S 0.04862 -0.18340 0.37281
4 4S -0.01189 0.03934 0.04456 0.00915
5 5S 0.02880 -0.11079 0.24326 0.02963 0.15881
6 6S 0.00061 -0.00206 0.00281 0.00029 0.00183
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 14D-2 0.00000
37 15F 0 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 15F-2 0.00000
42 15F+3 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 16F-1 0.00000
47 16F+2 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 P 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.93024 0.96512 0.96512 0.00000
3 3S 1.17436 0.58718 0.58718 0.00000
4 4S 0.16975 0.08488 0.08488 0.00000
5 5S 0.71961 0.35981 0.35981 0.00000
6 6S 0.00605 0.00303 0.00303 0.00000
7 7PX 1.92776 0.96889 0.95886 0.01003
8 7PY 1.92776 0.96889 0.95886 0.01003
9 7PZ 1.92776 0.96889 0.95886 0.01003
10 8PX 0.54013 0.54094 -0.00081 0.54175
11 8PY 0.54013 0.54094 -0.00081 0.54175
12 8PZ 0.54013 0.54094 -0.00081 0.54175
13 9PX 0.17127 0.12949 0.04178 0.08771
14 9PY 0.17127 0.12949 0.04178 0.08771
15 9PZ 0.17127 0.12949 0.04178 0.08771
16 10PX 0.35370 0.35352 0.00018 0.35334
17 10PY 0.35370 0.35352 0.00018 0.35334
18 10PZ 0.35370 0.35352 0.00018 0.35334
19 11PX 0.00714 0.00716 -0.00001 0.00717
20 11PY 0.00714 0.00716 -0.00001 0.00717
21 11PZ 0.00714 0.00716 -0.00001 0.00717
22 12D 0 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 P 15.000000
Atomic-Atomic Spin Densities.
1
1 P 3.000000
Mulliken charges and spin densities:
1 2
1 P 0.000000 3.000000
Sum of Mulliken charges = 0.00000 3.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 P 0.000000 3.000000
Electronic spatial extent (au): <R**2>= 30.3293
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.5980 YY= -13.5980 ZZ= -13.5980
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -21.9147 YYYY= -21.9147 ZZZZ= -21.9147 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.3049 XXZZ= -7.3049 YYZZ= -7.3049
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-8.121947554618D+02 KE= 3.407056721808D+02
Symmetry AG KE= 2.479583376509D+02
Symmetry B1G KE= 4.088799706393D-61
Symmetry B2G KE= 4.048070285305D-61
Symmetry B3G KE= 4.594855377703D-61
Symmetry AU KE= 1.187655763849D-60
Symmetry B1U KE= 3.091577817663D+01
Symmetry B2U KE= 3.091577817663D+01
Symmetry B3U KE= 3.091577817663D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -79.980307 106.217912
2 (A1G)--O -7.522424 15.875337
3 (T1U)--O -5.420337 14.776311
4 (T1U)--O -5.420337 14.776311
5 (T1U)--O -5.420337 14.776311
6 (A1G)--O -0.835519 1.885920
7 (T1U)--O -0.391845 1.363155
8 (T1U)--O -0.391845 1.363155
9 (T1U)--O -0.391845 1.363155
10 (A1G)--V 0.081161 0.270896
11 (T1U)--V 0.085260 0.168786
12 (T1U)--V 0.085260 0.168786
13 (T1U)--V 0.085260 0.168786
14 (EG)--V 0.194838 0.284854
15 (T2G)--V 0.194838 0.284854
16 (EG)--V 0.194838 0.284854
17 (T2G)--V 0.194838 0.284854
18 (T2G)--V 0.194838 0.284854
19 (T1U)--V 0.490103 1.237253
20 (T1U)--V 0.490103 1.237253
21 (T1U)--V 0.490103 1.237253
22 (EG)--V 0.556013 0.996312
23 (T2G)--V 0.556013 0.996312
24 (T2G)--V 0.556013 0.996312
25 (EG)--V 0.556013 0.996312
26 (T2G)--V 0.556013 0.996312
27 (A1G)--V 0.588116 1.882372
28 V 0.638904 0.710678
29 (A2U)--V 0.638904 0.710678
30 V 0.638904 0.710678
31 V 0.638904 0.710678
32 V 0.638904 0.710678
33 V 0.638904 0.710678
34 V 0.638904 0.710678
35 (T2G)--V 1.635865 2.754806
36 (T2G)--V 1.635865 2.754806
37 (T2G)--V 1.635865 2.754806
38 (EG)--V 1.635865 2.754806
39 (EG)--V 1.635865 2.754806
40 V 1.853955 2.366845
41 V 1.853955 2.366845
42 V 1.853955 2.366845
43 V 1.853955 2.366845
44 (A2U)--V 1.853955 2.366845
45 V 1.853955 2.366845
46 V 1.853955 2.366845
47 (T1U)--V 2.269594 7.747309
48 (T1U)--V 2.269594 7.747309
49 (T1U)--V 2.269594 7.747309
50 (A1G)--V 3.307740 10.085198
Total kinetic energy from orbitals= 3.447951381315D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 P(31) 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
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 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 P(31) 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 Wed Apr 3 23:44:04 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\P1(4)\LOOS\03-Apr-20
19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,4\P\\Version=ES
64L-G09RevD.01\State=4-A1G\HF=-340.7161235\MP2=-340.8006742\MP3=-340.8
172362\PUHF=-340.7161235\PMP2-0=-340.8006742\MP4SDQ=-340.8187984\CCSD=
-340.818149\CCSD(T)=-340.8221428\RMSD=4.072e-09\PG=OH [O(P1)]\\@
TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR.
TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END
OF TERROR.
-- JESSICA
CHILDREN OF DUNE
BY FRANK HERBERT
Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds.
File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Apr 3 23:44:04 2019.
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