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srDFT_G2/Ref/Molecules/g09/P2.out

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g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=P2.inp
Output=P2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40006.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40007.
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 00:04:01 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
P
P 1 PP
Variables:
PP 1.89532
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 31 31
AtmWgt= 30.9737634 30.9737634
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 1.1316000 1.1316000
AtZNuc= 15.0000000 15.0000000
Leave Link 101 at Tue Mar 26 00:04:02 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 15 0 0.000000 0.000000 1.895316
---------------------------------------------------------------------
Stoichiometry P2
Framework group D*H[C*(P.P)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 0.000000 0.000000 0.947658
2 15 0 0.000000 0.000000 -0.947658
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665
Leave Link 202 at Tue Mar 26 00:04:02 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: 20 primitive shells out of 100 were deleted.
AO basis set (Overlap normalization):
Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611
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 1.790814276611
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 1.790814276611
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 1.790814276611
0.1232000000D+00 0.1000000000D+01
Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.790814276611
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 1.790814276611
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 1.790814276611
0.1186000000D+00 0.1000000000D+01
Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.790814276611
0.3730000000D+00 0.1000000000D+01
Atom P2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.790814276611
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 P2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.790814276611
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 P2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.790814276611
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 P2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.790814276611
0.1232000000D+00 0.1000000000D+01
Atom P2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.790814276611
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 P2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.790814276611
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 P2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.790814276611
0.1186000000D+00 0.1000000000D+01
Atom P2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.790814276611
0.3730000000D+00 0.1000000000D+01
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 4 symmetry adapted basis functions of B2U symmetry.
There are 4 symmetry adapted basis functions of B3U symmetry.
36 basis functions, 142 primitive gaussians, 38 cartesian basis functions
15 alpha electrons 15 beta electrons
nuclear repulsion energy 62.8205847303 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 36 RedAO= T EigKep= 1.67D-02 NBF= 9 1 4 4 1 9 4 4
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
Leave Link 302 at Tue Mar 26 00:04:02 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 00:04:02 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= -680.770964461928
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (DLTG)
(DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU)
(SGU) (SGG) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Tue Mar 26 00:04:02 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=1112496.
IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865
LenX= 33465865 LenY= 33463980
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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -681.431905902798
DIIS: error= 4.16D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -681.431905902798 IErMin= 1 ErrMin= 4.16D-02
ErrMax= 4.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-02 BMatP= 5.87D-02
IDIUse=3 WtCom= 5.84D-01 WtEn= 4.16D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.393 Goal= None Shift= 0.000
GapD= 0.393 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.58D-03 MaxDP=4.47D-02 OVMax= 6.29D-02
Cycle 2 Pass 1 IDiag 1:
E= -681.448575227424 Delta-E= -0.016669324626 Rises=F Damp=T
DIIS: error= 2.16D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -681.448575227424 IErMin= 2 ErrMin= 2.16D-02
ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 5.87D-02
IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01
Coeff-Com: -0.100D+01 0.200D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.784D+00 0.178D+01
Gap= 0.399 Goal= None Shift= 0.000
RMSDP=2.92D-03 MaxDP=1.93D-02 DE=-1.67D-02 OVMax= 1.66D-03
Cycle 3 Pass 1 IDiag 1:
E= -681.465575417768 Delta-E= -0.017000190344 Rises=F Damp=F
DIIS: error= 1.37D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -681.465575417768 IErMin= 3 ErrMin= 1.37D-03
ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 1.53D-02
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02
Coeff-Com: -0.441D-01 0.661D-01 0.978D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.435D-01 0.652D-01 0.978D+00
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=4.15D-04 MaxDP=4.02D-03 DE=-1.70D-02 OVMax= 5.09D-03
Cycle 4 Pass 1 IDiag 1:
E= -681.465683863687 Delta-E= -0.000108445918 Rises=F Damp=F
DIIS: error= 4.08D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -681.465683863687 IErMin= 4 ErrMin= 4.08D-04
ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 4.51D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03
Coeff-Com: 0.546D-01-0.104D+00-0.330D+00 0.138D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.544D-01-0.104D+00-0.328D+00 0.138D+01
Gap= 0.399 Goal= None Shift= 0.000
RMSDP=1.93D-04 MaxDP=2.32D-03 DE=-1.08D-04 OVMax= 1.92D-03
Cycle 5 Pass 1 IDiag 1:
E= -681.465696673068 Delta-E= -0.000012809381 Rises=F Damp=F
DIIS: error= 4.21D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -681.465696673068 IErMin= 5 ErrMin= 4.21D-05
ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.12D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.542D-02 0.108D-01 0.208D-01-0.144D+00 0.112D+01
Coeff: -0.542D-02 0.108D-01 0.208D-01-0.144D+00 0.112D+01
Gap= 0.399 Goal= None Shift= 0.000
RMSDP=9.32D-06 MaxDP=5.61D-05 DE=-1.28D-05 OVMax= 7.06D-05
Cycle 6 Pass 1 IDiag 1:
E= -681.465696766019 Delta-E= -0.000000092951 Rises=F Damp=F
DIIS: error= 1.11D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -681.465696766019 IErMin= 6 ErrMin= 1.11D-05
ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.94D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.683D-03-0.154D-02 0.188D-02 0.156D-01-0.434D+00 0.142D+01
Coeff: 0.683D-03-0.154D-02 0.188D-02 0.156D-01-0.434D+00 0.142D+01
Gap= 0.399 Goal= None Shift= 0.000
RMSDP=3.06D-06 MaxDP=2.08D-05 DE=-9.30D-08 OVMax= 1.23D-06
Cycle 7 Pass 1 IDiag 1:
E= -681.465696773403 Delta-E= -0.000000007384 Rises=F Damp=F
DIIS: error= 7.68D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -681.465696773403 IErMin= 7 ErrMin= 7.68D-07
ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.08D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.175D-04 0.599D-04-0.609D-03 0.335D-03 0.350D-01-0.185D+00
Coeff-Com: 0.115D+01
Coeff: -0.175D-04 0.599D-04-0.609D-03 0.335D-03 0.350D-01-0.185D+00
Coeff: 0.115D+01
Gap= 0.399 Goal= None Shift= 0.000
RMSDP=3.84D-07 MaxDP=3.89D-06 DE=-7.38D-09 OVMax= 2.26D-07
Cycle 8 Pass 1 IDiag 1:
E= -681.465696773448 Delta-E= -0.000000000045 Rises=F Damp=F
DIIS: error= 6.44D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -681.465696773448 IErMin= 8 ErrMin= 6.44D-08
ErrMax= 6.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-14 BMatP= 1.40D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.371D-05-0.957D-05 0.586D-04-0.791D-04-0.203D-02 0.165D-01
Coeff-Com: -0.170D+00 0.116D+01
Coeff: 0.371D-05-0.957D-05 0.586D-04-0.791D-04-0.203D-02 0.165D-01
Coeff: -0.170D+00 0.116D+01
Gap= 0.399 Goal= None Shift= 0.000
RMSDP=4.66D-08 MaxDP=6.13D-07 DE=-4.46D-11 OVMax= 8.35D-08
Cycle 9 Pass 1 IDiag 1:
E= -681.465696773447 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.52D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 8 EnMin= -681.465696773448 IErMin= 9 ErrMin= 4.52D-09
ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-16 BMatP= 8.71D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.209D-06-0.305D-06-0.199D-05 0.109D-04-0.562D-04-0.559D-03
Coeff-Com: 0.121D-01-0.138D+00 0.113D+01
Coeff: 0.209D-06-0.305D-06-0.199D-05 0.109D-04-0.562D-04-0.559D-03
Coeff: 0.121D-01-0.138D+00 0.113D+01
Gap= 0.399 Goal= None Shift= 0.000
RMSDP=2.15D-09 MaxDP=2.80D-08 DE= 3.41D-13 OVMax= 1.74D-09
SCF Done: E(ROHF) = -681.465696773 A.U. after 9 cycles
NFock= 9 Conv=0.21D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 6.813544649006D+02 PE=-1.749737458945D+03 EE= 3.240967125407D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:04:03 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= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 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 3.88D-04
Largest core mixing into a valence orbital is 2.68D-04
Largest valence mixing into a core orbital is 3.88D-04
Largest core mixing into a valence orbital is 2.68D-04
Range of M.O.s used for correlation: 11 36
NBasis= 36 NAE= 15 NBE= 15 NFC= 10 NFV= 0
NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21
Singles contribution to E2= -0.4168975450D-17
Leave Link 801 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 33342215
LASXX= 4769 LTotXX= 4769 LenRXX= 10489
LTotAB= 5720 MaxLAS= 55510 LenRXY= 0
NonZer= 15258 LenScr= 720896 LnRSAI= 55510
LnScr1= 720896 LExtra= 0 Total= 1507791
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 5 LenV= 33342215
LASXX= 4769 LTotXX= 4769 LenRXX= 8489
LTotAB= 3720 MaxLAS= 55510 LenRXY= 0
NonZer= 13258 LenScr= 720896 LnRSAI= 55510
LnScr1= 720896 LExtra= 0 Total= 1505791
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1949229685D-01 E2= -0.2907005363D-01
alpha-beta T2 = 0.1100534522D+00 E2= -0.1683586525D+00
beta-beta T2 = 0.1949229685D-01 E2= -0.2907005363D-01
ANorm= 0.1071931922D+01
E2 = -0.2264987597D+00 EUMP2 = -0.68169219553318D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.68146569677D+03 E(PMP2)= -0.68169219553D+03
Leave Link 804 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 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=1046801.
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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.23802302D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1178027D-01 conv= 1.00D-05.
RLE energy= -0.2174560351
E3= -0.14383543D-01 EROMP3= -0.68170657908D+03
E4(SDQ)= -0.32821725D-02 ROMP4(SDQ)= -0.68170986125D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.21708000 E(Corr)= -681.68277677
NORM(A)= 0.10654460D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.3940250D-01 conv= 1.00D-05.
RLE energy= -0.2222512770
DE(Corr)= -0.23148307 E(CORR)= -681.69717985 Delta=-1.44D-02
NORM(A)= 0.10679656D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.2525214D-01 conv= 1.00D-05.
RLE energy= -0.2311664731
DE(Corr)= -0.23478150 E(CORR)= -681.70047827 Delta=-3.30D-03
NORM(A)= 0.10747892D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.2590975D-01 conv= 1.00D-05.
RLE energy= -0.2438887548
DE(Corr)= -0.23764646 E(CORR)= -681.70334324 Delta=-2.86D-03
NORM(A)= 0.10886822D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.6409075D-02 conv= 1.00D-05.
RLE energy= -0.2433395345
DE(Corr)= -0.24417896 E(CORR)= -681.70987574 Delta=-6.53D-03
NORM(A)= 0.10884438D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.8743911D-02 conv= 1.00D-05.
RLE energy= -0.2442883540
DE(Corr)= -0.24377423 E(CORR)= -681.70947100 Delta= 4.05D-04
NORM(A)= 0.10897713D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.2741020D-03 conv= 1.00D-05.
RLE energy= -0.2442910392
DE(Corr)= -0.24429920 E(CORR)= -681.70999598 Delta=-5.25D-04
NORM(A)= 0.10897768D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.6998321D-04 conv= 1.00D-05.
RLE energy= -0.2442937626
DE(Corr)= -0.24429365 E(CORR)= -681.70999042 Delta= 5.55D-06
NORM(A)= 0.10897764D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.2075827D-04 conv= 1.00D-05.
RLE energy= -0.2442929206
DE(Corr)= -0.24429300 E(CORR)= -681.70998978 Delta= 6.46D-07
NORM(A)= 0.10897758D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.6656803D-05 conv= 1.00D-05.
RLE energy= -0.2442934369
DE(Corr)= -0.24429319 E(CORR)= -681.70998996 Delta=-1.82D-07
NORM(A)= 0.10897762D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.7210117D-06 conv= 1.00D-05.
RLE energy= -0.2442933107
DE(Corr)= -0.24429332 E(CORR)= -681.70999010 Delta=-1.35D-07
NORM(A)= 0.10897762D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.8749830D-06 conv= 1.00D-05.
RLE energy= -0.2442933829
DE(Corr)= -0.24429337 E(CORR)= -681.70999014 Delta=-4.50D-08
NORM(A)= 0.10897763D+01
CI/CC converged in 12 iterations to DelEn=-4.50D-08 Conv= 1.00D-07 ErrA1= 1.87D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 14 14 16 16 -0.130581D+00
ABAB 15 15 17 17 -0.130581D+00
Largest amplitude= 1.31D-01
Time for triples= 7.72 seconds.
T4(CCSD)= -0.14692598D-01
T5(CCSD)= 0.69566859D-03
CCSD(T)= -0.68172398707D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 12.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU)
(DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU)
(SGU) (SGG) (PIG) (PIG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -79.97613 -79.97612 -7.51839 -7.51775 -5.41082
Alpha occ. eigenvalues -- -5.40927 -5.40927 -5.40901 -5.40901 -5.40858
Alpha occ. eigenvalues -- -0.90319 -0.60477 -0.40449 -0.36899 -0.36899
Alpha virt. eigenvalues -- 0.02976 0.02976 0.22074 0.39096 0.49699
Alpha virt. eigenvalues -- 0.49699 0.52671 0.58455 0.60062 0.60062
Alpha virt. eigenvalues -- 0.64324 0.64324 0.65758 0.65758 0.76517
Alpha virt. eigenvalues -- 0.76517 0.78999 0.98277 1.02702 1.02702
Alpha virt. eigenvalues -- 1.42650
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -79.97613 -79.97612 -7.51839 -7.51775 -5.41082
1 1 P 1S 0.70786 0.70786 -0.19112 -0.19110 -0.00067
2 2S -0.00273 -0.00272 0.73096 0.73153 0.00262
3 3S 0.00045 0.00053 0.02220 0.02412 -0.00094
4 4S -0.00022 -0.00049 -0.00637 -0.01343 -0.00025
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00003 -0.00002 -0.00161 -0.00135 0.70277
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00001 -0.00005 -0.00061 -0.00163 0.01240
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00001 0.00015 0.00039 0.00381 -0.00123
14 8D 0 -0.00003 0.00002 -0.00032 0.00065 -0.00060
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 P 1S 0.70786 -0.70786 -0.19112 0.19110 -0.00067
20 2S -0.00273 0.00272 0.73096 -0.73153 0.00262
21 3S 0.00045 -0.00053 0.02220 -0.02412 -0.00094
22 4S -0.00022 0.00049 -0.00637 0.01343 -0.00025
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00003 -0.00002 0.00161 -0.00135 -0.70277
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ -0.00001 -0.00005 0.00061 -0.00163 -0.01240
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00001 0.00015 -0.00039 0.00381 0.00123
32 8D 0 -0.00003 -0.00002 -0.00032 -0.00065 -0.00060
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O
Eigenvalues -- -5.40927 -5.40927 -5.40901 -5.40901 -5.40858
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00040
2 2S 0.00000 0.00000 0.00000 0.00000 0.00147
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00069
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00012
5 5PX 0.00000 0.70312 0.00000 0.70318 0.00000
6 5PY 0.70312 0.00000 0.70318 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70370
8 6PX 0.00000 0.01269 0.00000 0.01277 0.00000
9 6PY 0.01269 0.00000 0.01277 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01218
11 7PX 0.00000 -0.00144 0.00000 -0.00195 0.00000
12 7PY -0.00144 0.00000 -0.00195 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00093
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00053
15 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000
16 8D-1 0.00000 0.00000 -0.00006 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 P 1S 0.00000 0.00000 0.00000 0.00000 0.00040
20 2S 0.00000 0.00000 0.00000 0.00000 -0.00147
21 3S 0.00000 0.00000 0.00000 0.00000 0.00069
22 4S 0.00000 0.00000 0.00000 0.00000 0.00012
23 5PX 0.00000 0.70312 0.00000 -0.70318 0.00000
24 5PY 0.70312 0.00000 -0.70318 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70370
26 6PX 0.00000 0.01269 0.00000 -0.01277 0.00000
27 6PY 0.01269 0.00000 -0.01277 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.01218
29 7PX 0.00000 -0.00144 0.00000 0.00195 0.00000
30 7PY -0.00144 0.00000 0.00195 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00093
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00053
33 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000
34 8D-1 0.00000 0.00000 -0.00006 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
Eigenvalues -- -0.90319 -0.60477 -0.40449 -0.36899 -0.36899
1 1 P 1S 0.05035 0.05028 0.01305 0.00000 0.00000
2 2S -0.19473 -0.19191 -0.06244 0.00000 0.00000
3 3S 0.33992 0.36295 0.07763 0.00000 0.00000
4 4S 0.25533 0.38604 0.29065 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.15834
6 5PY 0.00000 0.00000 0.00000 -0.15834 0.00000
7 5PZ 0.07083 -0.06586 -0.18247 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.34405
9 6PY 0.00000 0.00000 0.00000 0.34405 0.00000
10 6PZ -0.12972 0.14673 0.40616 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.34008
12 7PY 0.00000 0.00000 0.00000 0.34008 0.00000
13 7PZ -0.03845 0.10992 0.29102 0.00000 0.00000
14 8D 0 0.04184 -0.01425 -0.04441 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07464
16 8D-1 0.00000 0.00000 0.00000 -0.07464 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 P 1S 0.05035 -0.05028 0.01305 0.00000 0.00000
20 2S -0.19473 0.19191 -0.06244 0.00000 0.00000
21 3S 0.33992 -0.36295 0.07763 0.00000 0.00000
22 4S 0.25533 -0.38604 0.29065 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.15834
24 5PY 0.00000 0.00000 0.00000 -0.15834 0.00000
25 5PZ -0.07083 -0.06586 0.18247 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.34405
27 6PY 0.00000 0.00000 0.00000 0.34405 0.00000
28 6PZ 0.12972 0.14673 -0.40616 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.34008
30 7PY 0.00000 0.00000 0.00000 0.34008 0.00000
31 7PZ 0.03845 0.10992 -0.29102 0.00000 0.00000
32 8D 0 0.04184 0.01425 -0.04441 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.07464
34 8D-1 0.00000 0.00000 0.00000 0.07464 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
Eigenvalues -- 0.02976 0.02976 0.22074 0.39096 0.49699
1 1 P 1S 0.00000 0.00000 0.02524 0.03537 0.00000
2 2S 0.00000 0.00000 -0.14881 0.09904 0.00000
3 3S 0.00000 0.00000 0.11057 0.71467 0.00000
4 4S 0.00000 0.00000 1.63456 -0.57231 0.00000
5 5PX 0.00000 -0.15284 0.00000 0.00000 0.00000
6 5PY -0.15284 0.00000 0.00000 0.00000 0.09461
7 5PZ 0.00000 0.00000 0.08697 0.06904 0.00000
8 6PX 0.00000 0.31974 0.00000 0.00000 0.00000
9 6PY 0.31974 0.00000 0.00000 0.00000 -0.42893
10 6PZ 0.00000 0.00000 -0.15790 -0.35430 0.00000
11 7PX 0.00000 0.64567 0.00000 0.00000 0.00000
12 7PY 0.64567 0.00000 0.00000 0.00000 0.49104
13 7PZ 0.00000 0.00000 -1.58003 0.54710 0.00000
14 8D 0 0.00000 0.00000 -0.06620 0.29639 0.00000
15 8D+1 0.00000 0.04830 0.00000 0.00000 0.00000
16 8D-1 0.04830 0.00000 0.00000 0.00000 0.50319
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 P 1S 0.00000 0.00000 -0.02524 0.03537 0.00000
20 2S 0.00000 0.00000 0.14881 0.09904 0.00000
21 3S 0.00000 0.00000 -0.11057 0.71467 0.00000
22 4S 0.00000 0.00000 -1.63456 -0.57231 0.00000
23 5PX 0.00000 0.15284 0.00000 0.00000 0.00000
24 5PY 0.15284 0.00000 0.00000 0.00000 0.09461
25 5PZ 0.00000 0.00000 0.08697 -0.06904 0.00000
26 6PX 0.00000 -0.31974 0.00000 0.00000 0.00000
27 6PY -0.31974 0.00000 0.00000 0.00000 -0.42893
28 6PZ 0.00000 0.00000 -0.15790 0.35430 0.00000
29 7PX 0.00000 -0.64567 0.00000 0.00000 0.00000
30 7PY -0.64567 0.00000 0.00000 0.00000 0.49104
31 7PZ 0.00000 0.00000 -1.58003 -0.54710 0.00000
32 8D 0 0.00000 0.00000 0.06620 0.29639 0.00000
33 8D+1 0.00000 0.04830 0.00000 0.00000 0.00000
34 8D-1 0.04830 0.00000 0.00000 0.00000 -0.50319
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.49699 0.52671 0.58455 0.60062 0.60062
1 1 P 1S 0.00000 -0.05465 -0.03284 0.00000 0.00000
2 2S 0.00000 -0.06980 -0.06974 0.00000 0.00000
3 3S 0.00000 -0.96656 -0.64004 0.00000 0.00000
4 4S 0.00000 1.00701 0.27585 0.00000 0.00000
5 5PX 0.09461 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.13156 0.18118 0.00000 0.00000
8 6PX -0.42893 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.55609 -0.66573 0.00000 0.00000
11 7PX 0.49104 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.60484 0.77493 0.00000 0.00000
14 8D 0 0.00000 0.03641 -0.34249 0.00000 0.00000
15 8D+1 0.50319 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 0.67685
18 8D-2 0.00000 0.00000 0.00000 0.67685 0.00000
19 2 P 1S 0.00000 -0.05465 0.03284 0.00000 0.00000
20 2S 0.00000 -0.06980 0.06974 0.00000 0.00000
21 3S 0.00000 -0.96656 0.64004 0.00000 0.00000
22 4S 0.00000 1.00701 -0.27585 0.00000 0.00000
23 5PX 0.09461 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 -0.13156 0.18118 0.00000 0.00000
26 6PX -0.42893 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.55609 -0.66573 0.00000 0.00000
29 7PX 0.49104 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 -0.60484 0.77493 0.00000 0.00000
32 8D 0 0.00000 0.03641 0.34249 0.00000 0.00000
33 8D+1 -0.50319 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.67685
36 8D-2 0.00000 0.00000 0.00000 0.67685 0.00000
26 27 28 29 30
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (DLTU)--
Eigenvalues -- 0.64324 0.64324 0.65758 0.65758 0.76517
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 5PX 0.00000 -0.19836 0.00000 0.23106 0.00000
6 5PY -0.19836 0.00000 0.23106 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.80486 0.00000 -0.95605 0.00000
9 6PY 0.80486 0.00000 -0.95605 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.52819 0.00000 1.08276 0.00000
12 7PY -0.52819 0.00000 1.08276 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 0.35271 0.00000 -0.02200 0.00000
16 8D-1 0.35271 0.00000 -0.02200 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 0.74182
19 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
20 2S 0.00000 0.00000 0.00000 0.00000 0.00000
21 3S 0.00000 0.00000 0.00000 0.00000 0.00000
22 4S 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PX 0.00000 -0.19836 0.00000 -0.23106 0.00000
24 5PY -0.19836 0.00000 -0.23106 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.80486 0.00000 0.95605 0.00000
27 6PY 0.80486 0.00000 0.95605 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 -0.52819 0.00000 -1.08276 0.00000
30 7PY -0.52819 0.00000 -1.08276 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 -0.35271 0.00000 -0.02200 0.00000
34 8D-1 -0.35271 0.00000 -0.02200 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 -0.74182
31 32 33 34 35
(DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.76517 0.78999 0.98277 1.02702 1.02702
1 1 P 1S 0.00000 -0.07372 0.03415 0.00000 0.00000
2 2S 0.00000 -0.28896 0.11829 0.00000 0.00000
3 3S 0.00000 -1.63904 0.75756 0.00000 0.00000
4 4S 0.00000 4.28812 -0.41882 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.02507 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.02507
7 5PZ 0.00000 -0.11862 0.10753 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.04466 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.04466
10 6PZ 0.00000 0.43491 -0.66951 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.40522 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.40522
13 7PZ 0.00000 -2.31385 0.65206 0.00000 0.00000
14 8D 0 0.00000 0.29170 -0.66637 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.94465 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.94465
17 8D+2 0.74182 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 P 1S 0.00000 0.07372 0.03415 0.00000 0.00000
20 2S 0.00000 0.28896 0.11829 0.00000 0.00000
21 3S 0.00000 1.63904 0.75756 0.00000 0.00000
22 4S 0.00000 -4.28812 -0.41882 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 -0.02507 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 -0.02507
25 5PZ 0.00000 -0.11862 -0.10753 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.04466 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.04466
28 6PZ 0.00000 0.43491 0.66951 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.40522 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.40522
31 7PZ 0.00000 -2.31385 -0.65206 0.00000 0.00000
32 8D 0 0.00000 -0.29170 -0.66637 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.94465 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.94465
35 8D+2 -0.74182 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
(SGU)--V
Eigenvalues -- 1.42650
1 1 P 1S 0.00441
2 2S -0.23103
3 3S -0.29761
4 4S 2.88938
5 5PX 0.00000
6 5PY 0.00000
7 5PZ 0.20270
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -0.97310
11 7PX 0.00000
12 7PY 0.00000
13 7PZ -1.53111
14 8D 0 1.28751
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 2 P 1S -0.00441
20 2S 0.23103
21 3S 0.29761
22 4S -2.88938
23 5PX 0.00000
24 5PY 0.00000
25 5PZ 0.20270
26 6PX 0.00000
27 6PY 0.00000
28 6PZ -0.97310
29 7PX 0.00000
30 7PY 0.00000
31 7PZ -1.53111
32 8D 0 -1.28751
33 8D+1 0.00000
34 8D-1 0.00000
35 8D+2 0.00000
36 8D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08041
2 2S -0.30363 1.14812
3 3S 0.02822 -0.10682 0.25438
4 4S 0.03934 -0.15643 0.24900 0.29892
5 5PX 0.00000 0.00000 0.00000 0.00000 1.01391
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00235 0.01096 -0.01520 -0.06061 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03658
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00654 -0.02985 0.04062 0.14160 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05624
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00670 -0.02871 0.04952 0.11715 0.00000
14 8D 0 0.00074 -0.00239 0.00561 -0.00773 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01178
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 P 1S 0.00018 -0.00089 0.00019 -0.00392 0.00000
20 2S -0.00089 0.00416 -0.00280 0.01139 0.00000
21 3S 0.00019 -0.00280 -0.01025 -0.03058 0.00000
22 4S -0.00392 0.01139 -0.03058 0.00050 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.02498
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00434 0.01442 -0.03364 0.00962 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.05453
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00876 -0.02882 0.06580 -0.02827 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05349
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00310 -0.00791 0.03046 -0.03238 0.00000
32 8D 0 0.00239 -0.00882 0.01592 0.00329 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01186
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.01391
7 5PZ 0.00000 1.03173
8 6PX 0.00000 0.00000 0.11870
9 6PY -0.03658 0.00000 0.00000 0.11870
10 6PZ 0.00000 -0.07568 0.00000 0.00000 0.20363
11 7PX 0.00000 0.00000 0.11696 0.00000 0.00000
12 7PY -0.05624 0.00000 0.00000 0.11696 0.00000
13 7PZ 0.00000 -0.06459 0.00000 0.00000 0.13928
14 8D 0 0.00000 0.01121 0.00000 0.00000 -0.02557
15 8D+1 0.00000 0.00000 -0.02568 0.00000 0.00000
16 8D-1 0.01178 0.00000 0.00000 -0.02568 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 P 1S 0.00000 0.00434 0.00000 0.00000 -0.00876
20 2S 0.00000 -0.01442 0.00000 0.00000 0.02882
21 3S 0.00000 0.03364 0.00000 0.00000 -0.06580
22 4S 0.00000 -0.00962 0.00000 0.00000 0.02827
23 5PX 0.00000 0.00000 -0.05453 0.00000 0.00000
24 5PY 0.02498 0.00000 0.00000 -0.05453 0.00000
25 5PZ 0.00000 -0.03266 0.00000 0.00000 0.07350
26 6PX 0.00000 0.00000 0.11837 0.00000 0.00000
27 6PY -0.05453 0.00000 0.00000 0.11837 0.00000
28 6PZ 0.00000 0.07350 0.00000 0.00000 -0.16027
29 7PX 0.00000 0.00000 0.11701 0.00000 0.00000
30 7PY -0.05349 0.00000 0.00000 0.11701 0.00000
31 7PZ 0.00000 0.04879 0.00000 0.00000 -0.10706
32 8D 0 0.00000 0.01008 0.00000 0.00000 -0.02137
33 8D+1 0.00000 0.00000 0.02568 0.00000 0.00000
34 8D-1 -0.01186 0.00000 0.00000 0.02568 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.11566
12 7PY 0.00000 0.11566
13 7PZ 0.00000 0.00000 0.09827
14 8D 0 0.00000 0.00000 -0.01609 0.00393
15 8D+1 -0.02538 0.00000 0.00000 0.00000 0.00557
16 8D-1 0.00000 -0.02538 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 P 1S 0.00000 0.00000 -0.00310 0.00239 0.00000
20 2S 0.00000 0.00000 0.00791 -0.00882 0.00000
21 3S 0.00000 0.00000 -0.03046 0.01592 0.00000
22 4S 0.00000 0.00000 0.03238 0.00329 0.00000
23 5PX -0.05349 0.00000 0.00000 0.00000 0.01186
24 5PY 0.00000 -0.05349 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.04879 -0.01008 0.00000
26 6PX 0.11701 0.00000 0.00000 0.00000 -0.02568
27 6PY 0.00000 0.11701 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.10706 0.02137 0.00000
29 7PX 0.11565 0.00000 0.00000 0.00000 -0.02538
30 7PY 0.00000 0.11565 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.07407 0.01297 0.00000
32 8D 0 0.00000 0.00000 -0.01297 0.00352 0.00000
33 8D+1 0.02538 0.00000 0.00000 0.00000 -0.00557
34 8D-1 0.00000 0.02538 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00557
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 P 1S 0.00000 0.00000 0.00000 1.08041
20 2S 0.00000 0.00000 0.00000 -0.30363 1.14812
21 3S 0.00000 0.00000 0.00000 0.02822 -0.10682
22 4S 0.00000 0.00000 0.00000 0.03934 -0.15643
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.01186 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00235 -0.01096
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY -0.02568 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00654 0.02985
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY -0.02538 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 -0.00670 0.02871
32 8D 0 0.00000 0.00000 0.00000 0.00074 -0.00239
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.00557 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.25438
22 4S 0.24900 0.29892
23 5PX 0.00000 0.00000 1.01391
24 5PY 0.00000 0.00000 0.00000 1.01391
25 5PZ 0.01520 0.06061 0.00000 0.00000 1.03173
26 6PX 0.00000 0.00000 -0.03658 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.03658 0.00000
28 6PZ -0.04062 -0.14160 0.00000 0.00000 -0.07568
29 7PX 0.00000 0.00000 -0.05624 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.05624 0.00000
31 7PZ -0.04952 -0.11715 0.00000 0.00000 -0.06459
32 8D 0 0.00561 -0.00773 0.00000 0.00000 -0.01121
33 8D+1 0.00000 0.00000 -0.01178 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 -0.01178 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.11870
27 6PY 0.00000 0.11870
28 6PZ 0.00000 0.00000 0.20363
29 7PX 0.11696 0.00000 0.00000 0.11566
30 7PY 0.00000 0.11696 0.00000 0.00000 0.11566
31 7PZ 0.00000 0.00000 0.13928 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.02557 0.00000 0.00000
33 8D+1 0.02568 0.00000 0.00000 0.02538 0.00000
34 8D-1 0.00000 0.02568 0.00000 0.00000 0.02538
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.09827
32 8D 0 0.01609 0.00393
33 8D+1 0.00000 0.00000 0.00557
34 8D-1 0.00000 0.00000 0.00000 0.00557
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08041
2 2S -0.30363 1.14812
3 3S 0.02822 -0.10682 0.25438
4 4S 0.03934 -0.15643 0.24900 0.29892
5 5PX 0.00000 0.00000 0.00000 0.00000 1.01391
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00235 0.01096 -0.01520 -0.06061 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03658
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00654 -0.02985 0.04062 0.14160 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05624
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00670 -0.02871 0.04952 0.11715 0.00000
14 8D 0 0.00074 -0.00239 0.00561 -0.00773 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01178
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 P 1S 0.00018 -0.00089 0.00019 -0.00392 0.00000
20 2S -0.00089 0.00416 -0.00280 0.01139 0.00000
21 3S 0.00019 -0.00280 -0.01025 -0.03058 0.00000
22 4S -0.00392 0.01139 -0.03058 0.00050 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.02498
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00434 0.01442 -0.03364 0.00962 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.05453
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00876 -0.02882 0.06580 -0.02827 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05349
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00310 -0.00791 0.03046 -0.03238 0.00000
32 8D 0 0.00239 -0.00882 0.01592 0.00329 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01186
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.01391
7 5PZ 0.00000 1.03173
8 6PX 0.00000 0.00000 0.11870
9 6PY -0.03658 0.00000 0.00000 0.11870
10 6PZ 0.00000 -0.07568 0.00000 0.00000 0.20363
11 7PX 0.00000 0.00000 0.11696 0.00000 0.00000
12 7PY -0.05624 0.00000 0.00000 0.11696 0.00000
13 7PZ 0.00000 -0.06459 0.00000 0.00000 0.13928
14 8D 0 0.00000 0.01121 0.00000 0.00000 -0.02557
15 8D+1 0.00000 0.00000 -0.02568 0.00000 0.00000
16 8D-1 0.01178 0.00000 0.00000 -0.02568 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 P 1S 0.00000 0.00434 0.00000 0.00000 -0.00876
20 2S 0.00000 -0.01442 0.00000 0.00000 0.02882
21 3S 0.00000 0.03364 0.00000 0.00000 -0.06580
22 4S 0.00000 -0.00962 0.00000 0.00000 0.02827
23 5PX 0.00000 0.00000 -0.05453 0.00000 0.00000
24 5PY 0.02498 0.00000 0.00000 -0.05453 0.00000
25 5PZ 0.00000 -0.03266 0.00000 0.00000 0.07350
26 6PX 0.00000 0.00000 0.11837 0.00000 0.00000
27 6PY -0.05453 0.00000 0.00000 0.11837 0.00000
28 6PZ 0.00000 0.07350 0.00000 0.00000 -0.16027
29 7PX 0.00000 0.00000 0.11701 0.00000 0.00000
30 7PY -0.05349 0.00000 0.00000 0.11701 0.00000
31 7PZ 0.00000 0.04879 0.00000 0.00000 -0.10706
32 8D 0 0.00000 0.01008 0.00000 0.00000 -0.02137
33 8D+1 0.00000 0.00000 0.02568 0.00000 0.00000
34 8D-1 -0.01186 0.00000 0.00000 0.02568 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.11566
12 7PY 0.00000 0.11566
13 7PZ 0.00000 0.00000 0.09827
14 8D 0 0.00000 0.00000 -0.01609 0.00393
15 8D+1 -0.02538 0.00000 0.00000 0.00000 0.00557
16 8D-1 0.00000 -0.02538 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 P 1S 0.00000 0.00000 -0.00310 0.00239 0.00000
20 2S 0.00000 0.00000 0.00791 -0.00882 0.00000
21 3S 0.00000 0.00000 -0.03046 0.01592 0.00000
22 4S 0.00000 0.00000 0.03238 0.00329 0.00000
23 5PX -0.05349 0.00000 0.00000 0.00000 0.01186
24 5PY 0.00000 -0.05349 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.04879 -0.01008 0.00000
26 6PX 0.11701 0.00000 0.00000 0.00000 -0.02568
27 6PY 0.00000 0.11701 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.10706 0.02137 0.00000
29 7PX 0.11565 0.00000 0.00000 0.00000 -0.02538
30 7PY 0.00000 0.11565 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.07407 0.01297 0.00000
32 8D 0 0.00000 0.00000 -0.01297 0.00352 0.00000
33 8D+1 0.02538 0.00000 0.00000 0.00000 -0.00557
34 8D-1 0.00000 0.02538 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00557
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 P 1S 0.00000 0.00000 0.00000 1.08041
20 2S 0.00000 0.00000 0.00000 -0.30363 1.14812
21 3S 0.00000 0.00000 0.00000 0.02822 -0.10682
22 4S 0.00000 0.00000 0.00000 0.03934 -0.15643
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.01186 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00235 -0.01096
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY -0.02568 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00654 0.02985
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY -0.02538 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 -0.00670 0.02871
32 8D 0 0.00000 0.00000 0.00000 0.00074 -0.00239
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.00557 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.25438
22 4S 0.24900 0.29892
23 5PX 0.00000 0.00000 1.01391
24 5PY 0.00000 0.00000 0.00000 1.01391
25 5PZ 0.01520 0.06061 0.00000 0.00000 1.03173
26 6PX 0.00000 0.00000 -0.03658 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.03658 0.00000
28 6PZ -0.04062 -0.14160 0.00000 0.00000 -0.07568
29 7PX 0.00000 0.00000 -0.05624 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.05624 0.00000
31 7PZ -0.04952 -0.11715 0.00000 0.00000 -0.06459
32 8D 0 0.00561 -0.00773 0.00000 0.00000 -0.01121
33 8D+1 0.00000 0.00000 -0.01178 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 -0.01178 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.11870
27 6PY 0.00000 0.11870
28 6PZ 0.00000 0.00000 0.20363
29 7PX 0.11696 0.00000 0.00000 0.11566
30 7PY 0.00000 0.11696 0.00000 0.00000 0.11566
31 7PZ 0.00000 0.00000 0.13928 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.02557 0.00000 0.00000
33 8D+1 0.02568 0.00000 0.00000 0.02538 0.00000
34 8D-1 0.00000 0.02568 0.00000 0.00000 0.02538
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.09827
32 8D 0 0.01609 0.00393
33 8D+1 0.00000 0.00000 0.00557
34 8D-1 0.00000 0.00000 0.00000 0.00557
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 P 1S 2.16082
2 2S -0.16189 2.29625
3 3S -0.00216 -0.03787 0.50876
4 4S 0.00314 -0.08867 0.42356 0.59784
5 5PX 0.00000 0.00000 0.00000 0.00000 2.02783
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 -0.02308
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 -0.01002
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 P 1S 0.00000 0.00000 0.00000 -0.00007 0.00000
20 2S 0.00000 0.00000 -0.00008 0.00144 0.00000
21 3S 0.00000 -0.00008 -0.00305 -0.01714 0.00000
22 4S -0.00007 0.00144 -0.01714 0.00046 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00104 0.00051 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00045
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00005 -0.00168 0.02869 -0.01397 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00226
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00013 -0.00241 0.03066 -0.03749 0.00000
32 8D 0 0.00004 -0.00132 0.00851 0.00110 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00043
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 2.02783
7 5PZ 0.00000 2.06346
8 6PX 0.00000 0.00000 0.23739
9 6PY -0.02308 0.00000 0.00000 0.23739
10 6PZ 0.00000 -0.04775 0.00000 0.00000 0.40726
11 7PX 0.00000 0.00000 0.14998 0.00000 0.00000
12 7PY -0.01002 0.00000 0.00000 0.14998 0.00000
13 7PZ 0.00000 -0.01151 0.00000 0.00000 0.17860
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 P 1S 0.00000 0.00000 0.00000 0.00000 0.00005
20 2S 0.00000 0.00000 0.00000 0.00000 -0.00168
21 3S 0.00000 -0.00104 0.00000 0.00000 0.02869
22 4S 0.00000 0.00051 0.00000 0.00000 -0.01397
23 5PX 0.00000 0.00000 -0.00045 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 -0.00045 0.00000
25 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00446
26 6PX 0.00000 0.00000 0.01787 0.00000 0.00000
27 6PY -0.00045 0.00000 0.00000 0.01787 0.00000
28 6PZ 0.00000 -0.00446 0.00000 0.00000 0.09904
29 7PX 0.00000 0.00000 0.04643 0.00000 0.00000
30 7PY -0.00226 0.00000 0.00000 0.04643 0.00000
31 7PZ 0.00000 -0.00387 0.00000 0.00000 0.05714
32 8D 0 0.00000 -0.00128 0.00000 0.00000 0.01368
33 8D+1 0.00000 0.00000 0.00964 0.00000 0.00000
34 8D-1 -0.00043 0.00000 0.00000 0.00964 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.23132
12 7PY 0.00000 0.23132
13 7PZ 0.00000 0.00000 0.19653
14 8D 0 0.00000 0.00000 0.00000 0.00785
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01114
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 P 1S 0.00000 0.00000 0.00013 0.00004 0.00000
20 2S 0.00000 0.00000 -0.00241 -0.00132 0.00000
21 3S 0.00000 0.00000 0.03066 0.00851 0.00000
22 4S 0.00000 0.00000 -0.03749 0.00110 0.00000
23 5PX -0.00226 0.00000 0.00000 0.00000 -0.00043
24 5PY 0.00000 -0.00226 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00387 -0.00128 0.00000
26 6PX 0.04643 0.00000 0.00000 0.00000 0.00964
27 6PY 0.00000 0.04643 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.05714 0.01368 0.00000
29 7PX 0.10810 0.00000 0.00000 0.00000 0.01144
30 7PY 0.00000 0.10810 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.03610 0.00104 0.00000
32 8D 0 0.00000 0.00000 0.00104 0.00145 0.00000
33 8D+1 0.01144 0.00000 0.00000 0.00000 0.00385
34 8D-1 0.00000 0.01144 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.01114
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 P 1S 0.00000 0.00000 0.00000 2.16082
20 2S 0.00000 0.00000 0.00000 -0.16189 2.29625
21 3S 0.00000 0.00000 0.00000 -0.00216 -0.03787
22 4S 0.00000 0.00000 0.00000 0.00314 -0.08867
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY -0.00043 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00964 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.01144 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00385 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.50876
22 4S 0.42356 0.59784
23 5PX 0.00000 0.00000 2.02783
24 5PY 0.00000 0.00000 0.00000 2.02783
25 5PZ 0.00000 0.00000 0.00000 0.00000 2.06346
26 6PX 0.00000 0.00000 -0.02308 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.02308 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04775
29 7PX 0.00000 0.00000 -0.01002 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.01002 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01151
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.23739
27 6PY 0.00000 0.23739
28 6PZ 0.00000 0.00000 0.40726
29 7PX 0.14998 0.00000 0.00000 0.23132
30 7PY 0.00000 0.14998 0.00000 0.00000 0.23132
31 7PZ 0.00000 0.00000 0.17860 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.19653
32 8D 0 0.00000 0.00785
33 8D+1 0.00000 0.00000 0.01114
34 8D-1 0.00000 0.00000 0.00000 0.01114
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 P 1S 2.00007 1.00003 1.00003 0.00000
2 2S 2.00377 1.00189 1.00189 0.00000
3 3S 0.93884 0.46942 0.46942 0.00000
4 4S 0.87072 0.43536 0.43536 0.00000
5 5PX 1.99159 0.99580 0.99580 0.00000
6 5PY 1.99159 0.99580 0.99580 0.00000
7 5PZ 1.99405 0.99702 0.99702 0.00000
8 6PX 0.43778 0.21889 0.21889 0.00000
9 6PY 0.43778 0.21889 0.21889 0.00000
10 6PZ 0.71658 0.35829 0.35829 0.00000
11 7PX 0.53498 0.26749 0.26749 0.00000
12 7PY 0.53498 0.26749 0.26749 0.00000
13 7PZ 0.44492 0.22246 0.22246 0.00000
14 8D 0 0.03106 0.01553 0.01553 0.00000
15 8D+1 0.03565 0.01782 0.01782 0.00000
16 8D-1 0.03565 0.01782 0.01782 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 P 1S 2.00007 1.00003 1.00003 0.00000
20 2S 2.00377 1.00189 1.00189 0.00000
21 3S 0.93884 0.46942 0.46942 0.00000
22 4S 0.87072 0.43536 0.43536 0.00000
23 5PX 1.99159 0.99580 0.99580 0.00000
24 5PY 1.99159 0.99580 0.99580 0.00000
25 5PZ 1.99405 0.99702 0.99702 0.00000
26 6PX 0.43778 0.21889 0.21889 0.00000
27 6PY 0.43778 0.21889 0.21889 0.00000
28 6PZ 0.71658 0.35829 0.35829 0.00000
29 7PX 0.53498 0.26749 0.26749 0.00000
30 7PY 0.53498 0.26749 0.26749 0.00000
31 7PZ 0.44492 0.22246 0.22246 0.00000
32 8D 0 0.03106 0.01553 0.01553 0.00000
33 8D+1 0.03565 0.01782 0.01782 0.00000
34 8D-1 0.03565 0.01782 0.01782 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 P 14.232535 0.767465
2 P 0.767465 14.232535
Atomic-Atomic Spin Densities.
1 2
1 P 0.000000 0.000000
2 P 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 P 0.000000 0.000000
2 P 0.000000 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
2 P 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 154.4335
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= -26.2020 YY= -26.2020 ZZ= -25.9081
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0979 YY= -0.0979 ZZ= 0.1959
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= -39.6028 YYYY= -39.6028 ZZZZ= -186.5458 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -13.2009 XXZZ= -35.4640 YYZZ= -35.4640
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 6.282058473027D+01 E-N=-1.749737459052D+03 KE= 6.813544649006D+02
Symmetry AG KE= 2.807756121486D+02
Symmetry B1G KE= 4.138313606232D-35
Symmetry B2G KE= 2.954986303182D+01
Symmetry B3G KE= 2.954986303182D+01
Symmetry AU KE= 2.581230648435D-34
Symmetry B1U KE= 2.776494349100D+02
Symmetry B2U KE= 3.191484588921D+01
Symmetry B3U KE= 3.191484588921D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -79.976127 106.213138
2 (SGU)--O -79.976121 106.214269
3 (SGG)--O -7.518389 15.864371
4 (SGU)--O -7.517745 15.868110
5 (SGG)--O -5.410822 14.755769
6 (PIU)--O -5.409273 14.771619
7 (PIU)--O -5.409273 14.771619
8 (PIG)--O -5.409011 14.774932
9 (PIG)--O -5.409011 14.774932
10 (SGU)--O -5.408577 14.797239
11 (SGG)--O -0.903193 1.897601
12 (SGU)--O -0.604772 1.945099
13 (SGG)--O -0.404491 1.656927
14 (PIU)--O -0.368990 1.185804
15 (PIU)--O -0.368990 1.185804
16 (PIG)--V 0.029764 1.207277
17 (PIG)--V 0.029764 1.207277
18 (SGU)--V 0.220738 1.249638
19 (SGG)--V 0.390958 1.222769
20 (PIU)--V 0.496992 1.285774
21 (PIU)--V 0.496992 1.285774
22 (SGG)--V 0.526709 2.207073
23 (SGU)--V 0.584553 2.269162
24 (DLTG)--V 0.600615 1.230762
25 (DLTG)--V 0.600615 1.230762
26 (PIU)--V 0.643244 2.324080
27 (PIU)--V 0.643244 2.324080
28 (PIG)--V 0.657581 2.649913
29 (PIG)--V 0.657581 2.649913
30 (DLTU)--V 0.765170 1.395276
31 (DLTU)--V 0.765170 1.395276
32 (SGU)--V 0.789992 2.497393
33 (SGG)--V 0.982771 2.171115
34 (PIG)--V 1.027016 1.727854
35 (PIG)--V 1.027016 1.727854
36 (SGU)--V 1.426502 3.522154
Total kinetic energy from orbitals= 6.813544649006D+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 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
2 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
--------------------------------------------------------
---------------------------------------------------------------------------------
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 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 Tue Mar 26 00:04:30 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\P2\LOOS\26-Mar-2019\0\\#
p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\Version
=ES64L-G09RevD.01\State=1-SGG\HF=-681.4656968\MP2=-681.6921955\MP3=-68
1.7065791\PUHF=-681.4656968\PMP2-0=-681.6921955\MP4SDQ=-681.7098612\CC
SD=-681.7099901\CCSD(T)=-681.7239871\RMSD=2.149e-09\PG=D*H [C*(P1.P1)]
\\@
THE LENGTH OF A MEETING IS PROPORTIONAL TO THE
SQUARE OF THE PARTICIPANTS.
Job cpu time: 0 days 0 hours 0 minutes 14.3 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:04:30 2019.
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