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376a7d1e9b
srDFT_G2/G09/Mixed_core/Molecules/vdz/PH3.out
Pierre-Francois Loos 376a7d1e9b Mixed core
2019-04-01 12:09:35 +02:00

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Entering Gaussian System, Link 0=g09
Input=PH3.inp
Output=PH3.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40010.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40011.
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
26-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 Tue Mar 26 00:04:44 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
P
X 1 1.
H 1 R 2 BETA
H 1 R 2 BETA 3 120. 0
H 1 R 2 BETA 3 -120. 0
Variables:
R 1.42206
BETA 122.94861
NAtoms= 4 NQM= 4 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 4
IAtWgt= 31 1 1 1
AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 1.1316000 2.7928460 2.7928460 2.7928460
AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:04:44 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 15 0 0.000000 0.000000 0.000000
2 1 0 1.193330 0.000000 -0.773437
3 1 0 -0.596665 -1.033455 -0.773437
4 1 0 -0.596665 1.033455 -0.773437
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 P 0.000000
2 H 1.422056 0.000000
3 H 1.422056 2.066909 0.000000
4 H 1.422056 2.066909 2.066909 0.000000
Stoichiometry H3P
Framework group C3V[C3(P),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 0.000000 0.000000 0.128906
2 1 0 0.000000 1.193330 -0.644531
3 1 0 1.033455 -0.596665 -0.644531
4 1 0 -1.033455 -0.596665 -0.644531
---------------------------------------------------------------------
Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103
Leave Link 202 at Tue Mar 26 00:04:45 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: 10 primitive shells out of 65 were deleted.
AO basis set (Overlap normalization):
Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076
0.9484000000D+05 0.2552359878D-03
0.1422000000D+05 0.1979823882D-02
0.3236000000D+04 0.1026485203D-01
0.9171000000D+03 0.4143747364D-01
0.2995000000D+03 0.1318300687D+00
0.1081000000D+03 0.3082722231D+00
0.4218000000D+02 0.4198812898D+00
0.1728000000D+02 0.2224305272D+00
0.4858000000D+01 0.1841567602D-01
Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076
0.3236000000D+04 -0.5968380732D-04
0.9171000000D+03 -0.1893137803D-03
0.2995000000D+03 -0.3531267320D-02
0.1081000000D+03 -0.1578691497D-01
0.4218000000D+02 -0.8178538072D-01
0.1728000000D+02 -0.5315517357D-01
0.4858000000D+01 0.5091508541D+00
0.1818000000D+01 0.5935962500D+00
Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076
0.3236000000D+04 -0.4939578343D-05
0.9171000000D+03 0.1847442598D-04
0.1081000000D+03 0.1007488212D-02
0.4218000000D+02 0.3104108700D-02
0.1728000000D+02 0.7609426376D-02
0.4858000000D+01 -0.9223370252D-01
0.1818000000D+01 -0.3856048195D+00
0.3372000000D+00 0.1196823700D+01
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076
0.1232000000D+00 0.1000000000D+01
Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.243597362076
0.3705000000D+03 0.3971948121D-02
0.8733000000D+02 0.3040942277D-01
0.2759000000D+02 0.1303107929D+00
0.1000000000D+02 0.3294093415D+00
0.3825000000D+01 0.4602762565D+00
0.1494000000D+01 0.2528480381D+00
Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.243597362076
0.8733000000D+02 0.4203417805D-03
0.2759000000D+02 -0.2170318972D-02
0.1000000000D+02 0.4277732466D-04
0.3825000000D+01 -0.4223986262D-01
0.1494000000D+01 0.9232244981D-01
0.3921000000D+00 0.9549145721D+00
Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.243597362076
0.1186000000D+00 0.1000000000D+01
Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.243597362076
0.3730000000D+00 0.1000000000D+01
Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.255067787720 -1.217986810379
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.255067787720 -1.217986810379
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.255067787720 -1.217986810379
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 12 S 3 bf 24 - 24 1.952945991421 -1.127533893860 -1.217986810379
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 13 S 1 bf 25 - 25 1.952945991421 -1.127533893860 -1.217986810379
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 14 P 1 bf 26 - 28 1.952945991421 -1.127533893860 -1.217986810379
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 15 S 3 bf 29 - 29 -1.952945991421 -1.127533893860 -1.217986810379
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 16 S 1 bf 30 - 30 -1.952945991421 -1.127533893860 -1.217986810379
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 17 P 1 bf 31 - 33 -1.952945991421 -1.127533893860 -1.217986810379
0.7270000000D+00 0.1000000000D+01
There are 23 symmetry adapted cartesian basis functions of A' symmetry.
There are 11 symmetry adapted cartesian basis functions of A" symmetry.
There are 22 symmetry adapted basis functions of A' symmetry.
There are 11 symmetry adapted basis functions of A" symmetry.
33 basis functions, 92 primitive gaussians, 34 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 17.5135284332 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:04:45 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= 33 RedAO= T EigKep= 2.27D-02 NBF= 22 11
NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11
Leave Link 302 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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= -342.192215088050
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
Virtual (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
(A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1)
(E) (E)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Mar 26 00:04:45 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=1035287.
IVT= 22606 IEndB= 22606 NGot= 33554432 MDV= 33369450
LenX= 33369450 LenY= 33367853
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= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -342.450298450348
DIIS: error= 3.12D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -342.450298450348 IErMin= 1 ErrMin= 3.12D-02
ErrMax= 3.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-02 BMatP= 3.47D-02
IDIUse=3 WtCom= 6.88D-01 WtEn= 3.12D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.562 Goal= None Shift= 0.000
GapD= 0.562 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.23D-03 MaxDP=5.77D-02 OVMax= 3.94D-02
Cycle 2 Pass 1 IDiag 1:
E= -342.469782689884 Delta-E= -0.019484239536 Rises=F Damp=F
DIIS: error= 3.78D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -342.469782689884 IErMin= 2 ErrMin= 3.78D-03
ErrMax= 3.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 3.47D-02
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02
Coeff-Com: -0.414D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.398D-01 0.104D+01
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=8.71D-04 MaxDP=1.50D-02 DE=-1.95D-02 OVMax= 7.66D-03
Cycle 3 Pass 1 IDiag 1:
E= -342.470296005655 Delta-E= -0.000513315772 Rises=F Damp=F
DIIS: error= 6.88D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -342.470296005655 IErMin= 3 ErrMin= 6.88D-04
ErrMax= 6.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 3.88D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03
Coeff-Com: -0.291D-02 0.234D-02 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.289D-02 0.232D-02 0.100D+01
Gap= 0.558 Goal= None Shift= 0.000
RMSDP=1.90D-04 MaxDP=2.01D-03 DE=-5.13D-04 OVMax= 2.57D-03
Cycle 4 Pass 1 IDiag 1:
E= -342.470338297476 Delta-E= -0.000042291821 Rises=F Damp=F
DIIS: error= 2.68D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -342.470338297476 IErMin= 4 ErrMin= 2.68D-04
ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.82D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03
Coeff-Com: 0.126D-02-0.646D-01-0.117D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.126D-02-0.645D-01-0.117D+00 0.118D+01
Gap= 0.558 Goal= None Shift= 0.000
RMSDP=9.77D-05 MaxDP=1.33D-03 DE=-4.23D-05 OVMax= 1.20D-03
Cycle 5 Pass 1 IDiag 1:
E= -342.470343768527 Delta-E= -0.000005471051 Rises=F Damp=F
DIIS: error= 3.13D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -342.470343768527 IErMin= 5 ErrMin= 3.13D-05
ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 1.91D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.462D-04 0.121D-01-0.266D-02-0.236D+00 0.123D+01
Coeff: -0.462D-04 0.121D-01-0.266D-02-0.236D+00 0.123D+01
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=1.75D-05 MaxDP=1.26D-04 DE=-5.47D-06 OVMax= 2.17D-04
Cycle 6 Pass 1 IDiag 1:
E= -342.470343932735 Delta-E= -0.000000164208 Rises=F Damp=F
DIIS: error= 6.02D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -342.470343932735 IErMin= 6 ErrMin= 6.02D-06
ErrMax= 6.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 4.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.489D-04 0.108D-02 0.634D-02-0.242D-01-0.139D+00 0.116D+01
Coeff: -0.489D-04 0.108D-02 0.634D-02-0.242D-01-0.139D+00 0.116D+01
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=3.50D-06 MaxDP=3.02D-05 DE=-1.64D-07 OVMax= 5.15D-05
Cycle 7 Pass 1 IDiag 1:
E= -342.470343937533 Delta-E= -0.000000004798 Rises=F Damp=F
DIIS: error= 8.67D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -342.470343937533 IErMin= 7 ErrMin= 8.67D-07
ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.47D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.764D-05-0.469D-03-0.746D-03 0.977D-02-0.137D-01-0.148D+00
Coeff-Com: 0.115D+01
Coeff: 0.764D-05-0.469D-03-0.746D-03 0.977D-02-0.137D-01-0.148D+00
Coeff: 0.115D+01
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=5.95D-07 MaxDP=5.64D-06 DE=-4.80D-09 OVMax= 7.94D-06
Cycle 8 Pass 1 IDiag 1:
E= -342.470343937635 Delta-E= -0.000000000102 Rises=F Damp=F
DIIS: error= 2.02D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -342.470343937635 IErMin= 8 ErrMin= 2.02D-07
ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.74D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.203D-05 0.120D-03 0.649D-04-0.222D-02 0.600D-02 0.196D-01
Coeff-Com: -0.339D+00 0.132D+01
Coeff: -0.203D-05 0.120D-03 0.649D-04-0.222D-02 0.600D-02 0.196D-01
Coeff: -0.339D+00 0.132D+01
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=1.73D-07 MaxDP=1.81D-06 DE=-1.02D-10 OVMax= 2.16D-06
Cycle 9 Pass 1 IDiag 1:
E= -342.470343937640 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 3.25D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -342.470343937640 IErMin= 9 ErrMin= 3.25D-08
ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-14 BMatP= 1.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.202D-06-0.185D-04 0.101D-06 0.345D-03-0.144D-02-0.390D-03
Coeff-Com: 0.621D-01-0.380D+00 0.132D+01
Coeff: 0.202D-06-0.185D-04 0.101D-06 0.345D-03-0.144D-02-0.390D-03
Coeff: 0.621D-01-0.380D+00 0.132D+01
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=3.00D-08 MaxDP=2.74D-07 DE=-5.23D-12 OVMax= 3.54D-07
Cycle 10 Pass 1 IDiag 1:
E= -342.470343937640 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.00D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -342.470343937640 IErMin=10 ErrMin= 3.00D-09
ErrMax= 3.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-16 BMatP= 3.32D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.230D-07 0.185D-05-0.106D-05-0.324D-04 0.170D-03-0.111D-03
Coeff-Com: -0.666D-02 0.477D-01-0.222D+00 0.118D+01
Coeff: -0.230D-07 0.185D-05-0.106D-05-0.324D-04 0.170D-03-0.111D-03
Coeff: -0.666D-02 0.477D-01-0.222D+00 0.118D+01
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=1.52D-09 MaxDP=1.81D-08 DE=-1.14D-13 OVMax= 2.00D-08
SCF Done: E(ROHF) = -342.470343938 A.U. after 10 cycles
NFock= 10 Conv=0.15D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.423831434837D+02 PE=-8.506001570975D+02 EE= 1.482331412430D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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 3.49D-04
Largest core mixing into a valence orbital is 1.50D-04
Largest valence mixing into a core orbital is 3.49D-04
Largest core mixing into a valence orbital is 1.50D-04
Range of M.O.s used for correlation: 6 33
NBasis= 33 NAE= 9 NBE= 9 NFC= 5 NFV= 0
NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24
Singles contribution to E2= -0.7430726633D-17
Leave Link 801 at Tue Mar 26 00:04:46 2019, MaxMem= 33554432 cpu: 0.3
(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= 33355608
LASXX= 19092 LTotXX= 19092 LenRXX= 40978
LTotAB= 21886 MaxLAS= 54096 LenRXY= 0
NonZer= 60070 LenScr= 720896 LnRSAI= 54096
LnScr1= 720896 LExtra= 0 Total= 1536866
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= 33355608
LASXX= 19092 LTotXX= 19092 LenRXX= 35232
LTotAB= 16140 MaxLAS= 54096 LenRXY= 0
NonZer= 54324 LenScr= 720896 LnRSAI= 54096
LnScr1= 720896 LExtra= 0 Total= 1531120
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 = 0.5273851977D-02 E2= -0.1117726633D-01
alpha-beta T2 = 0.4929804500D-01 E2= -0.1124657017D+00
beta-beta T2 = 0.5273851977D-02 E2= -0.1117726633D-01
ANorm= 0.1029488100D+01
E2 = -0.1348202344D+00 EUMP2 = -0.34260516417201D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.34247034394D+03 E(PMP2)= -0.34260516417D+03
Leave Link 804 at Tue Mar 26 00:04:46 2019, MaxMem= 33554432 cpu: 0.3
(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=983723.
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= 561 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)= 0.27074463D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.9343038D-02 conv= 1.00D-05.
RLE energy= -0.1319715125
E3= -0.24164249D-01 EROMP3= -0.34262932842D+03
E4(SDQ)= -0.39484770D-02 ROMP4(SDQ)= -0.34263327690D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.13191002 E(Corr)= -342.60225396
NORM(A)= 0.10281190D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.3335902D-01 conv= 1.00D-05.
RLE energy= -0.1370147736
DE(Corr)= -0.15564749 E(CORR)= -342.62599143 Delta=-2.37D-02
NORM(A)= 0.10303946D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.9802754D-01 conv= 1.00D-05.
RLE energy= -0.1430753428
DE(Corr)= -0.15683351 E(CORR)= -342.62717745 Delta=-1.19D-03
NORM(A)= 0.10335479D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5318924D-01 conv= 1.00D-05.
RLE energy= -0.1594294312
DE(Corr)= -0.15842104 E(CORR)= -342.62876498 Delta=-1.59D-03
NORM(A)= 0.10434407D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.1774618D-02 conv= 1.00D-05.
RLE energy= -0.1659393155
DE(Corr)= -0.16259662 E(CORR)= -342.63294056 Delta=-4.18D-03
NORM(A)= 0.10479804D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.7089213D-02 conv= 1.00D-05.
RLE energy= -0.1636111912
DE(Corr)= -0.16420890 E(CORR)= -342.63455284 Delta=-1.61D-03
NORM(A)= 0.10463467D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.9690065D-04 conv= 1.00D-05.
RLE energy= -0.1636536919
DE(Corr)= -0.16363542 E(CORR)= -342.63397936 Delta= 5.73D-04
NORM(A)= 0.10463860D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1218184D-04 conv= 1.00D-05.
RLE energy= -0.1636464868
DE(Corr)= -0.16364774 E(CORR)= -342.63399168 Delta=-1.23D-05
NORM(A)= 0.10463805D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.6576644D-05 conv= 1.00D-05.
RLE energy= -0.1636452678
DE(Corr)= -0.16364566 E(CORR)= -342.63398960 Delta= 2.08D-06
NORM(A)= 0.10463794D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.5764249D-06 conv= 1.00D-05.
RLE energy= -0.1636452761
DE(Corr)= -0.16364528 E(CORR)= -342.63398921 Delta= 3.89D-07
NORM(A)= 0.10463794D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6171789D-06 conv= 1.00D-05.
RLE energy= -0.1636452942
DE(Corr)= -0.16364528 E(CORR)= -342.63398922 Delta=-5.83D-09
NORM(A)= 0.10463794D+01
CI/CC converged in 11 iterations to DelEn=-5.83D-09 Conv= 1.00D-07 ErrA1= 1.62D-06 Conv= 1.00D-05
Largest amplitude= 5.12D-02
Time for triples= 4.38 seconds.
T4(CCSD)= -0.37281915D-02
T5(CCSD)= 0.93226196D-04
CCSD(T)= -0.34263762418D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:05:04 2019, MaxMem= 33554432 cpu: 6.5
(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) (E) (E) (A1) (A1) (E) (E) (A1)
Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E)
(A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1)
(E) (E)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -79.95032 -7.49241 -5.38622 -5.38622 -5.38464
Alpha occ. eigenvalues -- -0.85477 -0.51694 -0.51694 -0.38690
Alpha virt. eigenvalues -- 0.17162 0.17162 0.17615 0.45450 0.45450
Alpha virt. eigenvalues -- 0.58387 0.62754 0.63449 0.63449 0.72181
Alpha virt. eigenvalues -- 0.72181 0.78249 0.87588 1.16540 1.16540
Alpha virt. eigenvalues -- 1.52967 1.60727 1.60727 1.80398 1.80398
Alpha virt. eigenvalues -- 1.91185 2.28135 2.35122 2.35122
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
Eigenvalues -- -79.95032 -7.49241 -5.38622 -5.38622 -5.38464
1 1 P 1S 1.00107 -0.27012 0.00000 0.00000 -0.00200
2 2S -0.00383 1.03462 0.00000 0.00000 0.00726
3 3S 0.00080 0.03607 0.00000 0.00000 -0.00226
4 4S -0.00070 -0.02064 0.00000 0.00000 0.00291
5 5PX 0.00000 0.00000 0.00000 0.99430 0.00000
6 5PY 0.00000 0.00000 0.99430 0.00000 0.00000
7 5PZ -0.00006 -0.00640 0.00000 0.00000 0.99473
8 6PX 0.00000 0.00000 0.00000 0.01824 0.00000
9 6PY 0.00000 0.00000 0.01824 0.00000 0.00000
10 6PZ -0.00006 -0.00254 0.00000 0.00000 0.01671
11 7PX 0.00000 0.00000 0.00000 -0.00255 0.00000
12 7PY 0.00000 0.00000 -0.00255 0.00000 0.00000
13 7PZ 0.00014 0.00465 0.00000 0.00000 -0.00261
14 8D 0 -0.00001 -0.00012 0.00000 0.00000 -0.00040
15 8D+1 0.00000 0.00000 0.00000 -0.00069 0.00000
16 8D-1 0.00000 0.00000 -0.00069 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.00023 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.00023 0.00000
19 2 H 1S -0.00003 -0.00034 -0.00005 0.00000 -0.00036
20 2S 0.00014 0.00400 0.00079 0.00000 -0.00085
21 3PX 0.00000 0.00000 0.00000 -0.00014 0.00000
22 3PY 0.00004 0.00047 -0.00005 0.00000 0.00014
23 3PZ -0.00003 -0.00044 0.00007 0.00000 -0.00021
24 3 H 1S -0.00003 -0.00034 0.00002 -0.00004 -0.00036
25 2S 0.00014 0.00400 -0.00039 0.00068 -0.00085
26 3PX 0.00004 0.00041 -0.00004 -0.00007 0.00012
27 3PY -0.00002 -0.00023 -0.00012 -0.00004 -0.00007
28 3PZ -0.00003 -0.00044 -0.00004 0.00006 -0.00021
29 4 H 1S -0.00003 -0.00034 0.00002 0.00004 -0.00036
30 2S 0.00014 0.00400 -0.00039 -0.00068 -0.00085
31 3PX -0.00004 -0.00041 0.00004 -0.00007 -0.00012
32 3PY -0.00002 -0.00023 -0.00012 0.00004 -0.00007
33 3PZ -0.00003 -0.00044 -0.00004 -0.00006 -0.00021
6 7 8 9 10
(A1)--O (E)--O (E)--O (A1)--O (E)--V
Eigenvalues -- -0.85477 -0.51694 -0.51694 -0.38690 0.17162
1 1 P 1S 0.06203 0.00000 0.00000 0.03000 0.00000
2 2S -0.23789 0.00000 0.00000 -0.11959 0.00000
3 3S 0.42032 0.00000 0.00000 0.21784 0.00000
4 4S 0.33211 0.00000 0.00000 0.38432 0.00000
5 5PX 0.00000 0.00000 -0.17203 0.00000 -0.13011
6 5PY 0.00000 -0.17203 0.00000 0.00000 0.00000
7 5PZ 0.04492 0.00000 0.00000 -0.19831 0.00000
8 6PX 0.00000 0.00000 0.36468 0.00000 0.24143
9 6PY 0.00000 0.36468 0.00000 0.00000 0.00000
10 6PZ -0.07644 0.00000 0.00000 0.43291 0.00000
11 7PX 0.00000 0.00000 0.21048 0.00000 1.29070
12 7PY 0.00000 0.21048 0.00000 0.00000 0.00000
13 7PZ -0.02115 0.00000 0.00000 0.42335 0.00000
14 8D 0 -0.00093 0.00000 0.00000 -0.00974 0.00000
15 8D+1 0.00000 0.00000 -0.07796 0.00000 0.07007
16 8D-1 0.00000 -0.07796 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.05570 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 -0.05570 0.00000 0.07476
19 2 H 1S 0.17827 0.35977 0.00000 -0.13371 0.00000
20 2S 0.03528 0.20097 0.00000 -0.07602 0.00000
21 3PX 0.00000 0.00000 0.00709 0.00000 0.00894
22 3PY -0.01820 -0.01409 0.00000 0.00927 0.00000
23 3PZ 0.01102 0.01509 0.00000 0.00395 0.00000
24 3 H 1S 0.17827 -0.17988 0.31157 -0.13371 -0.17449
25 2S 0.03528 -0.10049 0.17405 -0.07602 -1.07673
26 3PX -0.01576 0.00917 -0.00880 0.00803 0.00974
27 3PY 0.00910 0.00180 0.00917 -0.00464 -0.00046
28 3PZ 0.01102 -0.00755 0.01307 0.00395 0.00052
29 4 H 1S 0.17827 -0.17988 -0.31157 -0.13371 0.17449
30 2S 0.03528 -0.10049 -0.17405 -0.07602 1.07673
31 3PX 0.01576 -0.00917 -0.00880 -0.00803 0.00974
32 3PY 0.00910 0.00180 -0.00917 -0.00464 0.00046
33 3PZ 0.01102 -0.00755 -0.01307 0.00395 -0.00052
11 12 13 14 15
(E)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.17162 0.17615 0.45450 0.45450 0.58387
1 1 P 1S 0.00000 0.02995 0.00000 0.00000 -0.04593
2 2S 0.00000 -0.20497 0.00000 0.00000 -0.03299
3 3S 0.00000 0.07680 0.00000 0.00000 -0.76475
4 4S 0.00000 2.16108 0.00000 0.00000 0.81030
5 5PX 0.00000 0.00000 0.00000 0.12759 0.00000
6 5PY -0.13011 0.00000 0.12759 0.00000 0.00000
7 5PZ 0.00000 0.07601 0.00000 0.00000 0.22945
8 6PX 0.00000 0.00000 0.00000 -0.55805 0.00000
9 6PY 0.24143 0.00000 -0.55805 0.00000 0.00000
10 6PZ 0.00000 -0.14037 0.00000 0.00000 -0.98736
11 7PX 0.00000 0.00000 0.00000 0.22988 0.00000
12 7PY 1.29070 0.00000 0.22988 0.00000 0.00000
13 7PZ 0.00000 -1.14386 0.00000 0.00000 1.01332
14 8D 0 0.00000 0.01721 0.00000 0.00000 -0.16647
15 8D+1 0.00000 0.00000 0.00000 0.29523 0.00000
16 8D-1 0.07007 0.00000 0.29523 0.00000 0.00000
17 8D+2 0.07476 0.00000 0.25243 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.25243 0.00000
19 2 H 1S -0.20149 -0.01822 -0.52691 0.00000 0.26141
20 2S -1.24331 -1.18168 1.12812 0.00000 -0.19392
21 3PX 0.00000 0.00000 0.00000 0.00981 0.00000
22 3PY 0.01001 0.00750 -0.00978 0.00000 0.00519
23 3PZ 0.00060 -0.00229 0.01036 0.00000 0.01029
24 3 H 1S 0.10074 -0.01822 0.26346 -0.45632 0.26141
25 2S 0.62165 -1.18168 -0.56406 0.97698 -0.19392
26 3PX -0.00046 0.00649 0.00848 -0.00488 0.00450
27 3PY 0.00921 -0.00375 0.00491 0.00848 -0.00260
28 3PZ -0.00030 -0.00229 -0.00518 0.00897 0.01029
29 4 H 1S 0.10074 -0.01822 0.26346 0.45632 0.26141
30 2S 0.62165 -1.18168 -0.56406 -0.97698 -0.19392
31 3PX 0.00046 -0.00649 -0.00848 -0.00488 -0.00450
32 3PY 0.00921 -0.00375 0.00491 -0.00848 -0.00260
33 3PZ -0.00030 -0.00229 -0.00518 -0.00897 0.01029
16 17 18 19 20
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.62754 0.63449 0.63449 0.72181 0.72181
1 1 P 1S -0.01613 0.00000 0.00000 0.00000 0.00000
2 2S -0.07855 0.00000 0.00000 0.00000 0.00000
3 3S -0.39072 0.00000 0.00000 0.00000 0.00000
4 4S 0.56390 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.01377 0.00000 0.27726 0.00000
6 5PY 0.00000 0.00000 -0.01377 0.00000 0.27726
7 5PZ 0.07806 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.06972 0.00000 -1.15239 0.00000
9 6PY 0.00000 0.00000 0.06972 0.00000 -1.15239
10 6PZ -0.30328 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.15094 0.00000 1.78231 0.00000
12 7PY 0.00000 0.00000 -0.15094 0.00000 1.78231
13 7PZ 0.16507 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.83078 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.55539 0.00000 -0.45108 0.00000
16 8D-1 0.00000 0.00000 -0.55539 0.00000 -0.45108
17 8D+2 0.00000 0.00000 0.71659 0.00000 -0.27599
18 8D-2 0.00000 0.71659 0.00000 -0.27599 0.00000
19 2 H 1S -0.18302 0.00000 -0.01193 0.00000 0.29496
20 2S 0.02991 0.00000 0.08418 0.00000 -1.42169
21 3PX 0.00000 0.11936 0.00000 -0.02754 0.00000
22 3PY -0.06133 0.00000 -0.04408 0.00000 0.08920
23 3PZ -0.07853 0.00000 -0.06320 0.00000 -0.08808
24 3 H 1S -0.18302 -0.01033 0.00597 0.25544 -0.14748
25 2S 0.02991 0.07290 -0.04209 -1.23122 0.71085
26 3PX -0.05312 -0.00322 0.07077 0.06002 -0.05055
27 3PY 0.03067 0.07077 0.07850 -0.05055 0.00164
28 3PZ -0.07853 -0.05473 0.03160 -0.07628 0.04404
29 4 H 1S -0.18302 0.01033 0.00597 -0.25544 -0.14748
30 2S 0.02991 -0.07290 -0.04209 1.23122 0.71085
31 3PX 0.05312 -0.00322 -0.07077 0.06002 0.05055
32 3PY 0.03067 -0.07077 0.07850 0.05055 0.00164
33 3PZ -0.07853 0.05473 0.03160 0.07628 0.04404
21 22 23 24 25
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
Eigenvalues -- 0.78249 0.87588 1.16540 1.16540 1.52967
1 1 P 1S -0.06175 -0.08597 0.00000 0.00000 0.00000
2 2S -0.13091 -0.46770 0.00000 0.00000 0.00000
3 3S -1.17279 -2.15752 0.00000 0.00000 0.00000
4 4S 2.41615 4.56009 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.05985 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.05985 0.00000
7 5PZ -0.19585 -0.02414 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.17993 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.17993 0.00000
10 6PZ 0.75960 0.24986 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.14353 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.14353 0.00000
13 7PZ -1.00773 -1.64306 0.00000 0.00000 0.00000
14 8D 0 0.23297 -0.32730 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.76632 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.76632 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.66575 0.00000
18 8D-2 0.00000 0.00000 0.66575 0.00000 0.00000
19 2 H 1S 0.55864 -0.50599 0.00000 1.01623 0.00000
20 2S -0.99712 -0.96984 0.00000 -0.47948 0.00000
21 3PX 0.00000 0.00000 -0.12584 0.00000 0.58487
22 3PY 0.09441 0.01857 0.00000 0.02752 0.00000
23 3PZ -0.04045 -0.04323 0.00000 -0.12839 0.00000
24 3 H 1S 0.55864 -0.50599 0.88008 -0.50811 0.00000
25 2S -0.99712 -0.96984 -0.41525 0.23974 0.00000
26 3PX 0.08176 0.01608 -0.01082 -0.06641 -0.29244
27 3PY -0.04721 -0.00929 -0.06641 -0.08750 -0.50651
28 3PZ -0.04045 -0.04323 -0.11119 0.06419 0.00000
29 4 H 1S 0.55864 -0.50599 -0.88008 -0.50811 0.00000
30 2S -0.99712 -0.96984 0.41525 0.23974 0.00000
31 3PX -0.08176 -0.01608 -0.01082 0.06641 -0.29244
32 3PY -0.04721 -0.00929 0.06641 -0.08750 0.50651
33 3PZ -0.04045 -0.04323 0.11119 0.06419 0.00000
26 27 28 29 30
(E)--V (E)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 1.60727 1.60727 1.80398 1.80398 1.91185
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.02769
2 2S 0.00000 0.00000 0.00000 0.00000 -0.07769
3 3S 0.00000 0.00000 0.00000 0.00000 -0.59955
4 4S 0.00000 0.00000 0.00000 0.00000 0.75188
5 5PX 0.01226 0.00000 0.00000 -0.00774 0.00000
6 5PY 0.00000 0.01226 -0.00774 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.01260
8 6PX 0.03335 0.00000 0.00000 0.13150 0.00000
9 6PY 0.00000 0.03335 0.13150 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.20596
11 7PX -0.23898 0.00000 0.00000 -0.22087 0.00000
12 7PY 0.00000 -0.23898 -0.22087 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.60950
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.58961
15 8D+1 -0.08452 0.00000 0.00000 0.31119 0.00000
16 8D-1 0.00000 -0.08452 0.31119 0.00000 0.00000
17 8D+2 0.00000 0.18342 -0.53812 0.00000 0.00000
18 8D-2 0.18342 0.00000 0.00000 -0.53812 0.00000
19 2 H 1S 0.00000 0.17168 0.07958 0.00000 -0.08867
20 2S 0.00000 -0.09081 -0.11659 0.00000 -0.13289
21 3PX 0.19536 0.00000 0.00000 0.83552 0.00000
22 3PY 0.00000 0.57589 0.08592 0.00000 0.12773
23 3PZ 0.00000 0.58465 -0.36594 0.00000 0.65382
24 3 H 1S 0.14868 -0.08584 -0.03979 0.06892 -0.08867
25 2S -0.07865 0.04541 0.05829 -0.10097 -0.13289
26 3PX 0.48075 -0.16477 0.32459 0.27332 0.11062
27 3PY -0.16477 0.29049 0.64812 0.32459 -0.06386
28 3PZ 0.50632 -0.29232 0.18297 -0.31692 0.65382
29 4 H 1S -0.14868 -0.08584 -0.03979 -0.06892 -0.08867
30 2S 0.07865 0.04541 0.05829 0.10097 -0.13289
31 3PX 0.48075 0.16477 -0.32459 0.27332 -0.11062
32 3PY 0.16477 0.29049 0.64812 -0.32459 -0.06386
33 3PZ -0.50632 -0.29232 0.18297 0.31692 0.65382
31 32 33
(A1)--V (E)--V (E)--V
Eigenvalues -- 2.28135 2.35122 2.35122
1 1 P 1S 0.03240 0.00000 0.00000
2 2S -0.16888 0.00000 0.00000
3 3S 0.29978 0.00000 0.00000
4 4S 1.54499 0.00000 0.00000
5 5PX 0.00000 0.18941 0.00000
6 5PY 0.00000 0.00000 0.18941
7 5PZ 0.15141 0.00000 0.00000
8 6PX 0.00000 -0.93161 0.00000
9 6PY 0.00000 0.00000 -0.93161
10 6PZ -0.73361 0.00000 0.00000
11 7PX 0.00000 -0.62110 0.00000
12 7PY 0.00000 0.00000 -0.62110
13 7PZ -0.58147 0.00000 0.00000
14 8D 0 0.16647 0.00000 0.00000
15 8D+1 0.00000 0.97650 0.00000
16 8D-1 0.00000 0.00000 0.97650
17 8D+2 0.00000 0.00000 0.57827
18 8D-2 0.00000 0.57827 0.00000
19 2 H 1S -0.34349 0.00000 0.71600
20 2S -0.50484 0.00000 0.65510
21 3PX 0.00000 0.30198 0.00000
22 3PY 0.77317 0.00000 -0.95652
23 3PZ -0.17612 0.00000 0.72193
24 3 H 1S -0.34349 0.62008 -0.35800
25 2S -0.50484 0.56733 -0.32755
26 3PX 0.66959 -0.64190 0.54495
27 3PY -0.38659 0.54495 -0.01264
28 3PZ -0.17612 0.62521 -0.36097
29 4 H 1S -0.34349 -0.62008 -0.35800
30 2S -0.50484 -0.56733 -0.32755
31 3PX -0.66959 -0.64190 -0.54495
32 3PY -0.38659 -0.54495 -0.01264
33 3PZ -0.17612 -0.62521 -0.36097
Alpha Density Matrix:
1 2 3 4 5
1 1 P 1S 1.07985
2 2S -0.30166 1.14141
3 3S 0.02367 -0.08874 0.22543
4 4S 0.03700 -0.14630 0.22256 0.25843
5 5PX 0.00000 0.00000 0.00000 0.00000 1.01823
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00348 0.01364 -0.02680 -0.05827 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04460
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00884 -0.03610 0.06205 0.14109 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03874
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.01028 -0.04081 0.08351 0.15557 0.00000
14 8D 0 -0.00032 0.00126 -0.00251 -0.00405 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01273
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00935
19 2 H 1S 0.00710 -0.02677 0.04579 0.00782 0.00000
20 2S -0.00103 0.00483 -0.00158 -0.01758 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00136
22 3PY -0.00094 0.00371 -0.00561 -0.00249 0.00000
23 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00000
24 3 H 1S 0.00710 -0.02677 0.04579 0.00782 -0.05364
25 2S -0.00103 0.00483 -0.00158 -0.01758 -0.02926
26 3PX -0.00081 0.00321 -0.00486 -0.00216 0.00144
27 3PY 0.00047 -0.00185 0.00281 0.00125 -0.00162
28 3PZ 0.00089 -0.00355 0.00548 0.00519 -0.00218
29 4 H 1S 0.00710 -0.02677 0.04579 0.00782 0.05364
30 2S -0.00103 0.00483 -0.00158 -0.01758 0.02926
31 3PX 0.00081 -0.00321 0.00486 0.00216 0.00144
32 3PY 0.00047 -0.00185 0.00281 0.00125 0.00162
33 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00218
6 7 8 9 10
6 5PY 1.01823
7 5PZ 0.00000 1.03087
8 6PX 0.00000 0.00000 0.13332
9 6PY -0.04460 0.00000 0.00000 0.13332
10 6PZ 0.00000 -0.07265 0.00000 0.00000 0.19354
11 7PX 0.00000 0.00000 0.07671 0.00000 0.00000
12 7PY -0.03874 0.00000 0.00000 0.07671 0.00000
13 7PZ 0.00000 -0.08753 0.00000 0.00000 0.18484
14 8D 0 0.00000 0.00149 0.00000 0.00000 -0.00415
15 8D+1 0.00000 0.00000 -0.02844 0.00000 0.00000
16 8D-1 0.01273 0.00000 0.00000 -0.02844 0.00000
17 8D+2 0.00935 0.00000 0.00000 -0.02032 0.00000
18 8D-2 0.00000 0.00000 -0.02032 0.00000 0.00000
19 2 H 1S -0.06194 0.03417 0.00000 0.13120 -0.07152
20 2S -0.03379 0.01579 0.00000 0.07330 -0.03563
21 3PX 0.00000 0.00000 0.00258 0.00000 0.00000
22 3PY 0.00237 -0.00252 0.00000 -0.00514 0.00541
23 3PZ -0.00252 -0.00050 0.00000 0.00550 0.00086
24 3 H 1S 0.03097 0.03417 0.11362 -0.06560 -0.07152
25 2S 0.01690 0.01579 0.06348 -0.03665 -0.03563
26 3PX -0.00162 -0.00218 -0.00321 0.00334 0.00468
27 3PY -0.00042 0.00126 0.00334 0.00065 -0.00270
28 3PZ 0.00126 -0.00050 0.00477 -0.00275 0.00086
29 4 H 1S 0.03097 0.03417 -0.11362 -0.06560 -0.07152
30 2S 0.01690 0.01579 -0.06348 -0.03665 -0.03563
31 3PX 0.00162 0.00218 -0.00321 -0.00334 -0.00468
32 3PY -0.00042 0.00126 -0.00334 0.00065 -0.00270
33 3PZ 0.00126 -0.00050 -0.00477 -0.00275 0.00086
11 12 13 14 15
11 7PX 0.04431
12 7PY 0.00000 0.04431
13 7PZ 0.00000 0.00000 0.17970
14 8D 0 0.00000 0.00000 -0.00410 0.00010
15 8D+1 -0.01641 0.00000 0.00000 0.00000 0.00608
16 8D-1 0.00000 -0.01641 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.01172 0.00000 0.00000 0.00000
18 8D-2 -0.01172 0.00000 0.00000 0.00000 0.00434
19 2 H 1S 0.00000 0.07572 -0.06038 0.00114 0.00000
20 2S 0.00000 0.04230 -0.03291 0.00071 0.00000
21 3PX 0.00149 0.00000 0.00000 0.00000 -0.00055
22 3PY 0.00000 -0.00297 0.00431 -0.00007 0.00000
23 3PZ 0.00000 0.00318 0.00144 -0.00005 0.00000
24 3 H 1S 0.06558 -0.03786 -0.06038 0.00114 -0.02429
25 2S 0.03663 -0.02115 -0.03291 0.00071 -0.01357
26 3PX -0.00185 0.00193 0.00373 -0.00006 0.00069
27 3PY 0.00193 0.00038 -0.00216 0.00004 -0.00072
28 3PZ 0.00275 -0.00159 0.00144 -0.00005 -0.00102
29 4 H 1S -0.06558 -0.03786 -0.06038 0.00114 0.02429
30 2S -0.03663 -0.02115 -0.03291 0.00071 0.01357
31 3PX -0.00185 -0.00193 -0.00373 0.00006 0.00069
32 3PY -0.00193 0.00038 -0.00216 0.00004 0.00072
33 3PZ -0.00275 -0.00159 0.00144 -0.00005 0.00102
16 17 18 19 20
16 8D-1 0.00608
17 8D+2 0.00434 0.00310
18 8D-2 0.00000 0.00000 0.00310
19 2 H 1S -0.02805 -0.02004 0.00000 0.17909
20 2S -0.01567 -0.01120 0.00000 0.08876 0.04743
21 3PX 0.00000 0.00000 -0.00039 0.00000 0.00000
22 3PY 0.00110 0.00078 0.00000 -0.00955 -0.00418
23 3PZ -0.00118 -0.00084 0.00000 0.00687 0.00312
24 3 H 1S 0.01402 0.01002 -0.01736 -0.01506 -0.01970
25 2S 0.00783 0.00560 -0.00970 -0.01970 -0.01316
26 3PX -0.00072 -0.00051 0.00049 -0.00058 0.00068
27 3PY -0.00014 -0.00010 -0.00051 0.00289 0.00103
28 3PZ 0.00059 0.00042 -0.00073 -0.00128 -0.00143
29 4 H 1S 0.01402 0.01002 0.01736 -0.01506 -0.01970
30 2S 0.00783 0.00560 0.00970 -0.01970 -0.01316
31 3PX 0.00072 0.00051 0.00049 0.00058 -0.00068
32 3PY -0.00014 -0.00010 0.00051 0.00289 0.00103
33 3PZ 0.00059 0.00042 0.00073 -0.00128 -0.00143
21 22 23 24 25
21 3PX 0.00005
22 3PY 0.00000 0.00062
23 3PZ 0.00000 -0.00038 0.00037
24 3 H 1S 0.00221 -0.00195 -0.00128 0.17909
25 2S 0.00123 0.00007 -0.00143 0.08876 0.04743
26 3PX -0.00006 0.00023 0.00000 -0.00827 -0.00362
27 3PY 0.00007 -0.00023 0.00011 0.00478 0.00209
28 3PZ 0.00009 -0.00006 0.00002 0.00687 0.00312
29 4 H 1S -0.00221 -0.00195 -0.00128 -0.01506 -0.01970
30 2S -0.00123 0.00007 -0.00143 -0.01970 -0.01316
31 3PX -0.00006 -0.00023 0.00000 0.00279 0.00056
32 3PY -0.00007 -0.00023 0.00011 -0.00094 -0.00110
33 3PZ -0.00009 -0.00006 0.00002 -0.00128 -0.00143
26 27 28 29 30
26 3PX 0.00047
27 3PY -0.00025 0.00019
28 3PZ -0.00033 0.00019 0.00037
29 4 H 1S -0.00279 -0.00094 -0.00128 0.17909
30 2S -0.00056 -0.00110 -0.00143 0.08876 0.04743
31 3PX -0.00032 0.00008 0.00010 0.00827 0.00362
32 3PY -0.00008 0.00002 -0.00005 0.00478 0.00209
33 3PZ -0.00010 -0.00005 0.00002 0.00687 0.00312
31 32 33
31 3PX 0.00047
32 3PY 0.00025 0.00019
33 3PZ 0.00033 0.00019 0.00037
Beta Density Matrix:
1 2 3 4 5
1 1 P 1S 1.07985
2 2S -0.30166 1.14141
3 3S 0.02367 -0.08874 0.22543
4 4S 0.03700 -0.14630 0.22256 0.25843
5 5PX 0.00000 0.00000 0.00000 0.00000 1.01823
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00348 0.01364 -0.02680 -0.05827 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04460
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00884 -0.03610 0.06205 0.14109 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03874
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.01028 -0.04081 0.08351 0.15557 0.00000
14 8D 0 -0.00032 0.00126 -0.00251 -0.00405 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01273
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00935
19 2 H 1S 0.00710 -0.02677 0.04579 0.00782 0.00000
20 2S -0.00103 0.00483 -0.00158 -0.01758 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00136
22 3PY -0.00094 0.00371 -0.00561 -0.00249 0.00000
23 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00000
24 3 H 1S 0.00710 -0.02677 0.04579 0.00782 -0.05364
25 2S -0.00103 0.00483 -0.00158 -0.01758 -0.02926
26 3PX -0.00081 0.00321 -0.00486 -0.00216 0.00144
27 3PY 0.00047 -0.00185 0.00281 0.00125 -0.00162
28 3PZ 0.00089 -0.00355 0.00548 0.00519 -0.00218
29 4 H 1S 0.00710 -0.02677 0.04579 0.00782 0.05364
30 2S -0.00103 0.00483 -0.00158 -0.01758 0.02926
31 3PX 0.00081 -0.00321 0.00486 0.00216 0.00144
32 3PY 0.00047 -0.00185 0.00281 0.00125 0.00162
33 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00218
6 7 8 9 10
6 5PY 1.01823
7 5PZ 0.00000 1.03087
8 6PX 0.00000 0.00000 0.13332
9 6PY -0.04460 0.00000 0.00000 0.13332
10 6PZ 0.00000 -0.07265 0.00000 0.00000 0.19354
11 7PX 0.00000 0.00000 0.07671 0.00000 0.00000
12 7PY -0.03874 0.00000 0.00000 0.07671 0.00000
13 7PZ 0.00000 -0.08753 0.00000 0.00000 0.18484
14 8D 0 0.00000 0.00149 0.00000 0.00000 -0.00415
15 8D+1 0.00000 0.00000 -0.02844 0.00000 0.00000
16 8D-1 0.01273 0.00000 0.00000 -0.02844 0.00000
17 8D+2 0.00935 0.00000 0.00000 -0.02032 0.00000
18 8D-2 0.00000 0.00000 -0.02032 0.00000 0.00000
19 2 H 1S -0.06194 0.03417 0.00000 0.13120 -0.07152
20 2S -0.03379 0.01579 0.00000 0.07330 -0.03563
21 3PX 0.00000 0.00000 0.00258 0.00000 0.00000
22 3PY 0.00237 -0.00252 0.00000 -0.00514 0.00541
23 3PZ -0.00252 -0.00050 0.00000 0.00550 0.00086
24 3 H 1S 0.03097 0.03417 0.11362 -0.06560 -0.07152
25 2S 0.01690 0.01579 0.06348 -0.03665 -0.03563
26 3PX -0.00162 -0.00218 -0.00321 0.00334 0.00468
27 3PY -0.00042 0.00126 0.00334 0.00065 -0.00270
28 3PZ 0.00126 -0.00050 0.00477 -0.00275 0.00086
29 4 H 1S 0.03097 0.03417 -0.11362 -0.06560 -0.07152
30 2S 0.01690 0.01579 -0.06348 -0.03665 -0.03563
31 3PX 0.00162 0.00218 -0.00321 -0.00334 -0.00468
32 3PY -0.00042 0.00126 -0.00334 0.00065 -0.00270
33 3PZ 0.00126 -0.00050 -0.00477 -0.00275 0.00086
11 12 13 14 15
11 7PX 0.04431
12 7PY 0.00000 0.04431
13 7PZ 0.00000 0.00000 0.17970
14 8D 0 0.00000 0.00000 -0.00410 0.00010
15 8D+1 -0.01641 0.00000 0.00000 0.00000 0.00608
16 8D-1 0.00000 -0.01641 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.01172 0.00000 0.00000 0.00000
18 8D-2 -0.01172 0.00000 0.00000 0.00000 0.00434
19 2 H 1S 0.00000 0.07572 -0.06038 0.00114 0.00000
20 2S 0.00000 0.04230 -0.03291 0.00071 0.00000
21 3PX 0.00149 0.00000 0.00000 0.00000 -0.00055
22 3PY 0.00000 -0.00297 0.00431 -0.00007 0.00000
23 3PZ 0.00000 0.00318 0.00144 -0.00005 0.00000
24 3 H 1S 0.06558 -0.03786 -0.06038 0.00114 -0.02429
25 2S 0.03663 -0.02115 -0.03291 0.00071 -0.01357
26 3PX -0.00185 0.00193 0.00373 -0.00006 0.00069
27 3PY 0.00193 0.00038 -0.00216 0.00004 -0.00072
28 3PZ 0.00275 -0.00159 0.00144 -0.00005 -0.00102
29 4 H 1S -0.06558 -0.03786 -0.06038 0.00114 0.02429
30 2S -0.03663 -0.02115 -0.03291 0.00071 0.01357
31 3PX -0.00185 -0.00193 -0.00373 0.00006 0.00069
32 3PY -0.00193 0.00038 -0.00216 0.00004 0.00072
33 3PZ -0.00275 -0.00159 0.00144 -0.00005 0.00102
16 17 18 19 20
16 8D-1 0.00608
17 8D+2 0.00434 0.00310
18 8D-2 0.00000 0.00000 0.00310
19 2 H 1S -0.02805 -0.02004 0.00000 0.17909
20 2S -0.01567 -0.01120 0.00000 0.08876 0.04743
21 3PX 0.00000 0.00000 -0.00039 0.00000 0.00000
22 3PY 0.00110 0.00078 0.00000 -0.00955 -0.00418
23 3PZ -0.00118 -0.00084 0.00000 0.00687 0.00312
24 3 H 1S 0.01402 0.01002 -0.01736 -0.01506 -0.01970
25 2S 0.00783 0.00560 -0.00970 -0.01970 -0.01316
26 3PX -0.00072 -0.00051 0.00049 -0.00058 0.00068
27 3PY -0.00014 -0.00010 -0.00051 0.00289 0.00103
28 3PZ 0.00059 0.00042 -0.00073 -0.00128 -0.00143
29 4 H 1S 0.01402 0.01002 0.01736 -0.01506 -0.01970
30 2S 0.00783 0.00560 0.00970 -0.01970 -0.01316
31 3PX 0.00072 0.00051 0.00049 0.00058 -0.00068
32 3PY -0.00014 -0.00010 0.00051 0.00289 0.00103
33 3PZ 0.00059 0.00042 0.00073 -0.00128 -0.00143
21 22 23 24 25
21 3PX 0.00005
22 3PY 0.00000 0.00062
23 3PZ 0.00000 -0.00038 0.00037
24 3 H 1S 0.00221 -0.00195 -0.00128 0.17909
25 2S 0.00123 0.00007 -0.00143 0.08876 0.04743
26 3PX -0.00006 0.00023 0.00000 -0.00827 -0.00362
27 3PY 0.00007 -0.00023 0.00011 0.00478 0.00209
28 3PZ 0.00009 -0.00006 0.00002 0.00687 0.00312
29 4 H 1S -0.00221 -0.00195 -0.00128 -0.01506 -0.01970
30 2S -0.00123 0.00007 -0.00143 -0.01970 -0.01316
31 3PX -0.00006 -0.00023 0.00000 0.00279 0.00056
32 3PY -0.00007 -0.00023 0.00011 -0.00094 -0.00110
33 3PZ -0.00009 -0.00006 0.00002 -0.00128 -0.00143
26 27 28 29 30
26 3PX 0.00047
27 3PY -0.00025 0.00019
28 3PZ -0.00033 0.00019 0.00037
29 4 H 1S -0.00279 -0.00094 -0.00128 0.17909
30 2S -0.00056 -0.00110 -0.00143 0.08876 0.04743
31 3PX -0.00032 0.00008 0.00010 0.00827 0.00362
32 3PY -0.00008 0.00002 -0.00005 0.00478 0.00209
33 3PZ -0.00010 -0.00005 0.00002 0.00687 0.00312
31 32 33
31 3PX 0.00047
32 3PY 0.00025 0.00019
33 3PZ 0.00033 0.00019 0.00037
Full Mulliken population analysis:
1 2 3 4 5
1 1 P 1S 2.15970
2 2S -0.16084 2.28281
3 3S -0.00181 -0.03146 0.45086
4 4S 0.00296 -0.08293 0.37858 0.51687
5 5PX 0.00000 0.00000 0.00000 0.00000 2.03646
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02814
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00690
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00005 -0.00185 0.02229 0.00528 0.00000
20 2S -0.00003 0.00118 -0.00145 -0.02259 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003
22 3PY 0.00001 -0.00031 0.00253 0.00077 0.00000
23 3PZ 0.00000 -0.00019 0.00160 0.00103 0.00000
24 3 H 1S 0.00005 -0.00185 0.02229 0.00528 -0.00267
25 2S -0.00003 0.00118 -0.00145 -0.02259 -0.00160
26 3PX 0.00000 -0.00023 0.00189 0.00057 -0.00008
27 3PY 0.00000 -0.00008 0.00063 0.00019 -0.00007
28 3PZ 0.00000 -0.00019 0.00160 0.00103 -0.00012
29 4 H 1S 0.00005 -0.00185 0.02229 0.00528 -0.00267
30 2S -0.00003 0.00118 -0.00145 -0.02259 -0.00160
31 3PX 0.00000 -0.00023 0.00189 0.00057 -0.00008
32 3PY 0.00000 -0.00008 0.00063 0.00019 -0.00007
33 3PZ 0.00000 -0.00019 0.00160 0.00103 -0.00012
6 7 8 9 10
6 5PY 2.03646
7 5PZ 0.00000 2.06175
8 6PX 0.00000 0.00000 0.26664
9 6PY -0.02814 0.00000 0.00000 0.26664
10 6PZ 0.00000 -0.04584 0.00000 0.00000 0.38708
11 7PX 0.00000 0.00000 0.09837 0.00000 0.00000
12 7PY -0.00690 0.00000 0.00000 0.09837 0.00000
13 7PZ 0.00000 -0.01560 0.00000 0.00000 0.23701
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.00356 -0.00127 0.00000 0.07789 0.02752
20 2S -0.00213 -0.00064 0.00000 0.03842 0.01210
21 3PX 0.00000 0.00000 0.00071 0.00000 0.00000
22 3PY -0.00020 -0.00017 0.00000 0.00229 0.00252
23 3PZ -0.00017 0.00001 0.00000 0.00257 -0.00002
24 3 H 1S -0.00089 -0.00127 0.05841 0.01947 0.02752
25 2S -0.00053 -0.00064 0.02881 0.00960 0.01210
26 3PX -0.00007 -0.00012 0.00085 0.00104 0.00189
27 3PY 0.00000 -0.00004 0.00104 0.00006 0.00063
28 3PZ -0.00004 0.00001 0.00192 0.00064 -0.00002
29 4 H 1S -0.00089 -0.00127 0.05841 0.01947 0.02752
30 2S -0.00053 -0.00064 0.02881 0.00960 0.01210
31 3PX -0.00007 -0.00012 0.00085 0.00104 0.00189
32 3PY 0.00000 -0.00004 0.00104 0.00006 0.00063
33 3PZ -0.00004 0.00001 0.00192 0.00064 -0.00002
11 12 13 14 15
11 7PX 0.08862
12 7PY 0.00000 0.08862
13 7PZ 0.00000 0.00000 0.35940
14 8D 0 0.00000 0.00000 0.00000 0.00019
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01216
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.06420 0.03318 -0.00005 0.00000
20 2S 0.00000 0.04315 0.02176 -0.00001 0.00000
21 3PX 0.00057 0.00000 0.00000 0.00000 0.00019
22 3PY 0.00000 0.00004 0.00112 0.00002 0.00000
23 3PZ 0.00000 0.00082 0.00031 0.00002 0.00000
24 3 H 1S 0.04815 0.01605 0.03318 -0.00005 0.01377
25 2S 0.03236 0.01079 0.02176 -0.00001 0.00289
26 3PX -0.00016 0.00033 0.00084 0.00001 0.00021
27 3PY 0.00033 0.00011 0.00028 0.00000 0.00027
28 3PZ 0.00062 0.00021 0.00031 0.00002 0.00003
29 4 H 1S 0.04815 0.01605 0.03318 -0.00005 0.01377
30 2S 0.03236 0.01079 0.02176 -0.00001 0.00289
31 3PX -0.00016 0.00033 0.00084 0.00001 0.00021
32 3PY 0.00033 0.00011 0.00028 0.00000 0.00027
33 3PZ 0.00062 0.00021 0.00031 0.00002 0.00003
16 17 18 19 20
16 8D-1 0.01216
17 8D+2 0.00000 0.00621
18 8D-2 0.00000 0.00000 0.00621
19 2 H 1S 0.01836 0.01012 0.00000 0.35819
20 2S 0.00386 0.00213 0.00000 0.12157 0.09486
21 3PX 0.00000 0.00000 -0.00021 0.00000 0.00000
22 3PY 0.00057 0.00011 0.00000 0.00000 0.00000
23 3PZ 0.00003 0.00037 0.00000 0.00000 0.00000
24 3 H 1S 0.00459 0.00253 0.00759 -0.00070 -0.00608
25 2S 0.00096 0.00053 0.00159 -0.00608 -0.01037
26 3PX 0.00027 -0.00009 0.00012 0.00002 -0.00008
27 3PY 0.00002 -0.00004 -0.00009 0.00015 0.00020
28 3PZ 0.00001 0.00009 0.00027 0.00000 0.00000
29 4 H 1S 0.00459 0.00253 0.00759 -0.00070 -0.00608
30 2S 0.00096 0.00053 0.00159 -0.00608 -0.01037
31 3PX 0.00027 -0.00009 0.00012 0.00002 -0.00008
32 3PY 0.00002 -0.00004 -0.00009 0.00015 0.00020
33 3PZ 0.00001 0.00009 0.00027 0.00000 0.00000
21 22 23 24 25
21 3PX 0.00010
22 3PY 0.00000 0.00123
23 3PZ 0.00000 0.00000 0.00073
24 3 H 1S 0.00007 0.00010 0.00000 0.35819
25 2S 0.00014 -0.00001 0.00000 0.12157 0.09486
26 3PX 0.00000 0.00001 0.00000 0.00000 0.00000
27 3PY 0.00000 0.00001 0.00000 0.00000 0.00000
28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 4 H 1S 0.00007 0.00010 0.00000 -0.00070 -0.00608
30 2S 0.00014 -0.00001 0.00000 -0.00608 -0.01037
31 3PX 0.00000 0.00001 0.00000 0.00016 0.00013
32 3PY 0.00000 0.00001 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3PX 0.00095
27 3PY 0.00000 0.00038
28 3PZ 0.00000 0.00000 0.00073
29 4 H 1S 0.00016 0.00000 0.00000 0.35819
30 2S 0.00013 0.00000 0.00000 0.12157 0.09486
31 3PX 0.00003 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33
31 3PX 0.00095
32 3PY 0.00000 0.00038
33 3PZ 0.00000 0.00000 0.00073
Gross orbital populations:
Total Alpha Beta Spin
1 1 P 1S 2.00008 1.00004 1.00004 0.00000
2 2S 2.00407 1.00203 1.00203 0.00000
3 3S 0.87107 0.43554 0.43554 0.00000
4 4S 0.76897 0.38448 0.38448 0.00000
5 5PX 1.99231 0.99615 0.99615 0.00000
6 5PY 1.99231 0.99615 0.99615 0.00000
7 5PZ 1.99409 0.99705 0.99705 0.00000
8 6PX 0.51967 0.25983 0.25983 0.00000
9 6PY 0.51967 0.25983 0.25983 0.00000
10 6PZ 0.70460 0.35230 0.35230 0.00000
11 7PX 0.34325 0.17163 0.17163 0.00000
12 7PY 0.34325 0.17163 0.17163 0.00000
13 7PZ 0.74990 0.37495 0.37495 0.00000
14 8D 0 0.00011 0.00006 0.00006 0.00000
15 8D+1 0.04668 0.02334 0.02334 0.00000
16 8D-1 0.04668 0.02334 0.02334 0.00000
17 8D+2 0.02496 0.01248 0.01248 0.00000
18 8D-2 0.02496 0.01248 0.01248 0.00000
19 2 H 1S 0.71867 0.35933 0.35933 0.00000
20 2S 0.27952 0.13976 0.13976 0.00000
21 3PX 0.00176 0.00088 0.00088 0.00000
22 3PY 0.01074 0.00537 0.00537 0.00000
23 3PZ 0.00711 0.00356 0.00356 0.00000
24 3 H 1S 0.71867 0.35933 0.35933 0.00000
25 2S 0.27952 0.13976 0.13976 0.00000
26 3PX 0.00849 0.00425 0.00425 0.00000
27 3PY 0.00400 0.00200 0.00200 0.00000
28 3PZ 0.00711 0.00356 0.00356 0.00000
29 4 H 1S 0.71867 0.35933 0.35933 0.00000
30 2S 0.27952 0.13976 0.13976 0.00000
31 3PX 0.00849 0.00425 0.00425 0.00000
32 3PY 0.00400 0.00200 0.00200 0.00000
33 3PZ 0.00711 0.00356 0.00356 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 P 13.852250 0.364793 0.364793 0.364793
2 H 0.364793 0.698254 -0.022629 -0.022629
3 H 0.364793 -0.022629 0.698254 -0.022629
4 H 0.364793 -0.022629 -0.022629 0.698254
Atomic-Atomic Spin Densities.
1 2 3 4
1 P 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 P 0.053371 0.000000
2 H -0.017790 0.000000
3 H -0.017790 0.000000
4 H -0.017790 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 P 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 55.3699
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.7205 Tot= 0.7205
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.8478 YY= -14.8478 ZZ= -17.0759
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.7427 YY= 0.7427 ZZ= -1.4854
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.1828 ZZZ= -1.6593 XYY= 0.0000
XXY= 0.1828 XXZ= -0.1614 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1614 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -31.0211 YYYY= -31.0211 ZZZZ= -34.5731 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5098 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -10.3404 XXZZ= -10.4840 YYZZ= -10.4840
XXYZ= 0.5098 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.751352843320D+01 E-N=-8.506001570726D+02 KE= 3.423831434837D+02
Symmetry A' KE= 3.108239635281D+02
Symmetry A" KE= 3.155917995559D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -79.950315 106.213634
2 (A1)--O -7.492415 15.855327
3 (E)--O -5.386221 14.770446
4 (E)--O -5.386221 14.770446
5 (A1)--O -5.384640 14.782757
6 (A1)--O -0.854766 1.452347
7 (E)--O -0.516942 1.009144
8 (E)--O -0.516942 1.009144
9 (A1)--O -0.386903 1.328327
10 (E)--V 0.171621 0.771102
11 (E)--V 0.171621 0.771102
12 (A1)--V 0.176154 0.800903
13 (E)--V 0.454495 1.068586
14 (E)--V 0.454495 1.068586
15 (A1)--V 0.583867 2.053364
16 (A1)--V 0.627537 1.340519
17 (E)--V 0.634488 1.254667
18 (E)--V 0.634488 1.254667
19 (E)--V 0.721812 2.344654
20 (E)--V 0.721812 2.344654
21 (A1)--V 0.782494 2.544090
22 (A1)--V 0.875876 1.723264
23 (E)--V 1.165396 2.012637
24 (E)--V 1.165396 2.012637
25 (A2)--V 1.529669 1.907091
26 (E)--V 1.607270 1.994863
27 (E)--V 1.607270 1.994863
28 (E)--V 1.803979 2.220383
29 (E)--V 1.803979 2.220383
30 (A1)--V 1.911852 2.401657
31 (A1)--V 2.281353 3.478354
32 (E)--V 2.351218 3.431799
33 (E)--V 2.351218 3.431799
Total kinetic energy from orbitals= 3.423831434837D+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
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 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
4 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
4 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
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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 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 Tue Mar 26 00:05:04 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\H3P1\LOOS\26-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1.4220557
2,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.42205572,2
,122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-342.47
03439\MP2=-342.6051642\MP3=-342.6293284\PUHF=-342.4703439\PMP2-0=-342.
6051642\MP4SDQ=-342.6332769\CCSD=-342.6339892\CCSD(T)=-342.6376242\RMS
D=1.519e-09\PG=C03V [C3(P1),3SGV(H1)]\\@
... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND
IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED
AND SO TRANSFORMED IT IS LITERATURE.
-- JOHN BURROUGHS
Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:05:04 2019.
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