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srDFT_G2/G09/Small_core/Molecules/avdz/NH2.out
Pierre-Francois Loos 322bb66fe2 aug
2019-04-05 20:48:30 +02:00

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Entering Gaussian System, Link 0=g09
Input=NH2.inp
Output=NH2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7455.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7456.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 16:13:35 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
N
H 1 RBH
H 1 RBH 2 HBH
Variables:
RBH 1.03128
HBH 101.91771
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 14 1 1
AtmWgt= 14.0030740 1.0078250 1.0078250
NucSpn= 2 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000 0.0000000
NMagM= 0.4037610 2.7928460 2.7928460
AtZNuc= 7.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 16:13:36 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 7 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.031285
3 1 0 1.009056 0.000000 -0.212967
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 N 0.000000
2 H 1.031285 0.000000
3 H 1.031285 1.601985 0.000000
Stoichiometry H2N(2)
Framework group C2V[C2(N),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.144352
2 1 0 0.000000 0.800992 -0.505232
3 1 0 0.000000 -0.800992 -0.505232
---------------------------------------------------------------------
Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925
Leave Link 202 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 39 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268
0.9046000000D+04 0.7017087426D-03
0.1357000000D+04 0.5402998803D-02
0.3093000000D+03 0.2747295103D-01
0.8773000000D+02 0.1035145797D+00
0.2856000000D+02 0.2795865786D+00
0.1021000000D+02 0.4513172405D+00
0.3838000000D+01 0.2806268749D+00
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268
0.9046000000D+04 0.7774467966D-05
0.3093000000D+03 0.3007420716D-03
0.8773000000D+02 -0.2800165487D-02
0.2856000000D+02 -0.9897085049D-02
0.1021000000D+02 -0.1143311135D+00
0.3838000000D+01 -0.1181623826D+00
0.7466000000D+00 0.1097868854D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268
0.6124000000D-01 0.1000000000D+01
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.272785701268
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.272785701268
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.272785701268
0.5611000000D-01 0.1000000000D+01
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.272785701268
0.8170000000D+00 0.1000000000D+01
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.272785701268
0.2300000000D+00 0.1000000000D+01
Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.513656383558 -0.954749954440
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.513656383558 -0.954749954440
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.513656383558 -0.954749954440
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.513656383558 -0.954749954440
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.513656383558 -0.954749954440
0.1410000000D+00 0.1000000000D+01
Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.513656383558 -0.954749954440
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.513656383558 -0.954749954440
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.513656383558 -0.954749954440
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.513656383558 -0.954749954440
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.513656383558 -0.954749954440
0.1410000000D+00 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 12 symmetry adapted cartesian basis functions of B2 symmetry.
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 12 symmetry adapted basis functions of B2 symmetry.
41 basis functions, 65 primitive gaussians, 43 cartesian basis functions
5 alpha electrons 4 beta electrons
nuclear repulsion energy 7.5140656681 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 16:13:36 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= 41 RedAO= T EigKep= 2.58D-03 NBF= 18 4 7 12
NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12
Leave Link 302 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -55.5703716153633
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
(B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
(A1) (B1) (A2) (A1) (A1) (B2)
The electronic state of the initial guess is 2-B1.
Leave Link 401 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1235537.
IVT= 24789 IEndB= 24789 NGot= 33554432 MDV= 33329397
LenX= 33329397 LenY= 33327107
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -55.5421171150938
DIIS: error= 2.47D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -55.5421171150938 IErMin= 1 ErrMin= 2.47D-02
ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-02 BMatP= 4.31D-02
IDIUse=3 WtCom= 7.53D-01 WtEn= 2.47D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.151 Goal= None Shift= 0.000
GapD= 0.151 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.53D-03 MaxDP=7.43D-02 OVMax= 7.57D-02
Cycle 2 Pass 1 IDiag 1:
E= -55.5561702521108 Delta-E= -0.014053137017 Rises=F Damp=T
DIIS: error= 1.13D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -55.5561702521108 IErMin= 2 ErrMin= 1.13D-02
ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-03 BMatP= 4.31D-02
IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01
Coeff-Com: -0.396D+00 0.140D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.352D+00 0.135D+01
Gap= 0.159 Goal= None Shift= 0.000
RMSDP=2.55D-03 MaxDP=4.63D-02 DE=-1.41D-02 OVMax= 1.08D-01
Cycle 3 Pass 1 IDiag 1:
E= -55.5690669620358 Delta-E= -0.012896709925 Rises=F Damp=F
DIIS: error= 8.75D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -55.5690669620358 IErMin= 3 ErrMin= 8.75D-03
ErrMax= 8.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 7.65D-03
IDIUse=3 WtCom= 9.12D-01 WtEn= 8.75D-02
Coeff-Com: -0.173D+00 0.315D+00 0.858D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.158D+00 0.288D+00 0.871D+00
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=1.52D-03 MaxDP=4.56D-02 DE=-1.29D-02 OVMax= 5.52D-02
Cycle 4 Pass 1 IDiag 1:
E= -55.5701286431242 Delta-E= -0.001061681088 Rises=F Damp=F
DIIS: error= 1.86D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -55.5701286431242 IErMin= 4 ErrMin= 1.86D-03
ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-05 BMatP= 7.45D-04
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
Coeff-Com: -0.227D-01 0.202D-01 0.261D+00 0.742D+00
Coeff-En: 0.000D+00 0.000D+00 0.108D+00 0.892D+00
Coeff: -0.223D-01 0.198D-01 0.258D+00 0.745D+00
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=4.85D-04 MaxDP=1.44D-02 DE=-1.06D-03 OVMax= 1.50D-02
Cycle 5 Pass 1 IDiag 1:
E= -55.5702421906976 Delta-E= -0.000113547573 Rises=F Damp=F
DIIS: error= 2.85D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -55.5702421906976 IErMin= 5 ErrMin= 2.85D-04
ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 6.60D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03
Coeff-Com: 0.617D-02-0.109D-01-0.405D-01-0.504D-01 0.110D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.615D-02-0.108D-01-0.404D-01-0.503D-01 0.110D+01
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=8.03D-05 MaxDP=1.39D-03 DE=-1.14D-04 OVMax= 1.33D-03
Cycle 6 Pass 1 IDiag 1:
E= -55.5702458786746 Delta-E= -0.000003687977 Rises=F Damp=F
DIIS: error= 7.54D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -55.5702458786746 IErMin= 6 ErrMin= 7.54D-05
ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.59D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.164D-02-0.197D-02-0.182D-01-0.658D-01 0.351D-02 0.108D+01
Coeff: 0.164D-02-0.197D-02-0.182D-01-0.658D-01 0.351D-02 0.108D+01
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=2.61D-05 MaxDP=4.22D-04 DE=-3.69D-06 OVMax= 4.64D-04
Cycle 7 Pass 1 IDiag 1:
E= -55.5702462908823 Delta-E= -0.000000412208 Rises=F Damp=F
DIIS: error= 1.31D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -55.5702462908823 IErMin= 7 ErrMin= 1.31D-05
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 1.45D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.236D-03-0.655D-03 0.289D-02 0.162D-01-0.241D-01-0.249D+00
Coeff-Com: 0.125D+01
Coeff: 0.236D-03-0.655D-03 0.289D-02 0.162D-01-0.241D-01-0.249D+00
Coeff: 0.125D+01
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=4.34D-06 MaxDP=6.88D-05 DE=-4.12D-07 OVMax= 1.16D-04
Cycle 8 Pass 1 IDiag 1:
E= -55.5702463072673 Delta-E= -0.000000016385 Rises=F Damp=F
DIIS: error= 3.58D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -55.5702463072673 IErMin= 8 ErrMin= 3.58D-06
ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 5.19D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.107D-04-0.155D-04 0.483D-04-0.125D-04 0.706D-02-0.316D-02
Coeff-Com: -0.200D+00 0.120D+01
Coeff: -0.107D-04-0.155D-04 0.483D-04-0.125D-04 0.706D-02-0.316D-02
Coeff: -0.200D+00 0.120D+01
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=6.20D-07 MaxDP=1.29D-05 DE=-1.64D-08 OVMax= 1.74D-05
Cycle 9 Pass 1 IDiag 1:
E= -55.5702463077344 Delta-E= -0.000000000467 Rises=F Damp=F
DIIS: error= 6.92D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -55.5702463077344 IErMin= 9 ErrMin= 6.92D-07
ErrMax= 6.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-12 BMatP= 1.65D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.246D-04-0.374D-04-0.150D-03-0.213D-03 0.100D-03 0.413D-02
Coeff-Com: 0.193D-02-0.189D+00 0.118D+01
Coeff: 0.246D-04-0.374D-04-0.150D-03-0.213D-03 0.100D-03 0.413D-02
Coeff: 0.193D-02-0.189D+00 0.118D+01
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=1.16D-07 MaxDP=2.23D-06 DE=-4.67D-10 OVMax= 3.29D-06
Cycle 10 Pass 1 IDiag 1:
E= -55.5702463077559 Delta-E= -0.000000000022 Rises=F Damp=F
DIIS: error= 1.74D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -55.5702463077559 IErMin=10 ErrMin= 1.74D-07
ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-13 BMatP= 9.59D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.448D-06 0.865D-06 0.313D-04 0.442D-04-0.394D-03-0.364D-03
Coeff-Com: 0.118D-01-0.449D-01-0.241D+00 0.127D+01
Coeff: -0.448D-06 0.865D-06 0.313D-04 0.442D-04-0.394D-03-0.364D-03
Coeff: 0.118D-01-0.449D-01-0.241D+00 0.127D+01
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=3.36D-08 MaxDP=5.77D-07 DE=-2.15D-11 OVMax= 9.35D-07
Cycle 11 Pass 1 IDiag 1:
E= -55.5702463077577 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.27D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -55.5702463077577 IErMin=11 ErrMin= 3.27D-08
ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-14 BMatP= 6.78D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.185D-05 0.328D-05-0.762D-06-0.202D-04 0.780D-04 0.157D-03
Coeff-Com: -0.371D-02 0.175D-01 0.920D-02-0.309D+00 0.129D+01
Coeff: -0.185D-05 0.328D-05-0.762D-06-0.202D-04 0.780D-04 0.157D-03
Coeff: -0.371D-02 0.175D-01 0.920D-02-0.309D+00 0.129D+01
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=8.66D-09 MaxDP=1.00D-07 DE=-1.83D-12 OVMax= 1.67D-07
SCF Done: E(ROHF) = -55.5702463078 A.U. after 11 cycles
NFock= 11 Conv=0.87D-08 -V/T= 2.0023
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 5.544167982315D+01 PE=-1.454772681383D+02 EE= 2.695127633925D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 16:13:37 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 41
NBasis= 41 NAE= 5 NBE= 4 NFC= 0 NFV= 0
NROrb= 41 NOA= 5 NOB= 4 NVA= 36 NVB= 37
Singles contribution to E2= -0.2847340040D-02
Leave Link 801 at Fri Apr 5 16:13:37 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 33354454
LASXX= 40559 LTotXX= 40559 LenRXX= 85709
LTotAB= 45150 MaxLAS= 141655 LenRXY= 0
NonZer= 126268 LenScr= 720896 LnRSAI= 141655
LnScr1= 720896 LExtra= 0 Total= 1669156
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 33354454
LASXX= 33954 LTotXX= 33954 LenRXX= 63008
LTotAB= 29054 MaxLAS= 113324 LenRXY= 0
NonZer= 96962 LenScr= 720896 LnRSAI= 113324
LnScr1= 720896 LExtra= 0 Total= 1618124
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 = 0.7846834979D-02 E2= -0.2459614266D-01
alpha-beta T2 = 0.3767606565D-01 E2= -0.1223560068D+00
beta-beta T2 = 0.3493322653D-02 E2= -0.1101791917D-01
ANorm= 0.1024908431D+01
E2 = -0.1608174087D+00 EUMP2 = -0.55731063716431D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.55570246308D+02 E(PMP2)= -0.55731063716D+02
Leave Link 804 at Fri Apr 5 16:13:37 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
MP4(R+Q)= 0.19049434D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.1256538D-02 conv= 1.00D-05.
RLE energy= -0.1581419287
E3= -0.16337116D-01 EROMP3= -0.55747400832D+02
E4(SDQ)= -0.20623712D-02 ROMP4(SDQ)= -0.55749463204D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.15809514 E(Corr)= -55.728341445
NORM(A)= 0.10239356D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.4795227D-01 conv= 1.00D-05.
RLE energy= -0.1607581127
DE(Corr)= -0.17413437 E(CORR)= -55.744380677 Delta=-1.60D-02
NORM(A)= 0.10247677D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.3112367D-01 conv= 1.00D-05.
RLE energy= -0.1682719124
DE(Corr)= -0.17476545 E(CORR)= -55.745011760 Delta=-6.31D-04
NORM(A)= 0.10276983D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 8.1817094D-02 conv= 1.00D-05.
RLE energy= -0.1906921106
DE(Corr)= -0.17667160 E(CORR)= -55.746917910 Delta=-1.91D-03
NORM(A)= 0.10399830D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 7.5231497D-02 conv= 1.00D-05.
RLE energy= -0.1786023901
DE(Corr)= -0.18259784 E(CORR)= -55.752844151 Delta=-5.93D-03
NORM(A)= 0.10328841D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 9.1426723D-03 conv= 1.00D-05.
RLE energy= -0.1798418087
DE(Corr)= -0.17948746 E(CORR)= -55.749733767 Delta= 3.11D-03
NORM(A)= 0.10336125D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 8.9040681D-04 conv= 1.00D-05.
RLE energy= -0.1798247759
DE(Corr)= -0.17982827 E(CORR)= -55.750074573 Delta=-3.41D-04
NORM(A)= 0.10336023D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 2.7215384D-04 conv= 1.00D-05.
RLE energy= -0.1798213518
DE(Corr)= -0.17982368 E(CORR)= -55.750069988 Delta= 4.58D-06
NORM(A)= 0.10335976D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.1254410D-04 conv= 1.00D-05.
RLE energy= -0.1798217552
DE(Corr)= -0.17982143 E(CORR)= -55.750067742 Delta= 2.25D-06
NORM(A)= 0.10335975D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 5.4597015D-05 conv= 1.00D-05.
RLE energy= -0.1798221185
DE(Corr)= -0.17982179 E(CORR)= -55.750068097 Delta=-3.55D-07
NORM(A)= 0.10335977D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 2.1252923D-05 conv= 1.00D-05.
RLE energy= -0.1798221289
DE(Corr)= -0.17982199 E(CORR)= -55.750068294 Delta=-1.97D-07
NORM(A)= 0.10335980D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 9.7765916D-06 conv= 1.00D-05.
RLE energy= -0.1798220887
DE(Corr)= -0.17982208 E(CORR)= -55.750068387 Delta=-9.27D-08
NORM(A)= 0.10335980D+01
CI/CC converged in 12 iterations to DelEn=-9.27D-08 Conv= 1.00D-07 ErrA1= 9.78D-06 Conv= 1.00D-05
Largest amplitude= 2.92D-02
Time for triples= 15.87 seconds.
T4(CCSD)= -0.41690846D-02
T5(CCSD)= 0.12603948D-03
CCSD(T)= -0.55754111432D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 16:14:42 2019, MaxMem= 33554432 cpu: 19.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1)
(B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
(A1) (B1) (A2) (A1) (A1) (B2)
The electronic state is 2-B1.
Alpha occ. eigenvalues -- -15.60661 -1.15626 -0.64236 -0.50757 -0.50420
Alpha virt. eigenvalues -- 0.03466 0.05823 0.15391 0.15437 0.19774
Alpha virt. eigenvalues -- 0.20505 0.28249 0.30799 0.36561 0.36917
Alpha virt. eigenvalues -- 0.39947 0.52763 0.59440 0.61481 0.68999
Alpha virt. eigenvalues -- 0.72240 0.79072 0.85742 0.87055 1.10481
Alpha virt. eigenvalues -- 1.19501 1.19896 1.28503 1.81270 1.82576
Alpha virt. eigenvalues -- 1.93838 2.05688 2.14276 2.26007 2.34773
Alpha virt. eigenvalues -- 2.40507 2.63859 2.70161 2.81957 3.14272
Alpha virt. eigenvalues -- 3.46725
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -15.60661 -1.15626 -0.64236 -0.50757 -0.50420
1 1 N 1S 0.99749 -0.19555 0.00000 -0.08099 0.00000
2 2S 0.01681 0.42252 0.00000 0.18772 0.00000
3 3S -0.01057 0.34263 0.00000 0.35780 0.00000
4 4S -0.00409 0.00846 0.00000 0.10350 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.63428
6 5PY 0.00000 0.00000 0.46204 0.00000 0.00000
7 5PZ -0.00227 -0.10176 0.00000 0.51151 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.46246
9 6PY 0.00000 0.00000 0.19708 0.00000 0.00000
10 6PZ 0.00229 0.00273 0.00000 0.32799 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.05826
12 7PY 0.00000 0.00000 0.00097 0.00000 0.00000
13 7PZ 0.00075 -0.00236 0.00000 0.04405 0.00000
14 8D 0 0.00021 0.00430 0.00000 -0.01899 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01958
16 8D-1 0.00000 0.00000 -0.03544 0.00000 0.00000
17 8D+2 -0.00054 -0.00596 0.00000 0.00552 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00006 -0.00485 0.00000 -0.01793 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02804
21 9D-1 0.00000 0.00000 0.01673 0.00000 0.00000
22 9D+2 0.00046 0.01185 0.00000 -0.00416 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00008 0.22580 0.33288 -0.18646 0.00000
25 2S 0.00463 0.01487 0.14119 -0.08869 0.00000
26 3S 0.00050 0.00143 0.01018 -0.01023 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01889
28 4PY 0.00060 -0.03209 -0.01424 0.01961 0.00000
29 4PZ -0.00045 0.01931 0.02471 0.00393 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00304
31 5PY -0.00141 -0.00179 -0.01139 0.00593 0.00000
32 5PZ 0.00129 -0.00474 0.00537 0.00939 0.00000
33 3 H 1S 0.00008 0.22580 -0.33288 -0.18646 0.00000
34 2S 0.00463 0.01487 -0.14119 -0.08869 0.00000
35 3S 0.00050 0.00143 -0.01018 -0.01023 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01889
37 4PY -0.00060 0.03209 -0.01424 -0.01961 0.00000
38 4PZ -0.00045 0.01931 -0.02471 0.00393 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00304
40 5PY 0.00141 0.00179 -0.01139 -0.00593 0.00000
41 5PZ 0.00129 -0.00474 -0.00537 0.00939 0.00000
6 7 8 9 10
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.03466 0.05823 0.15391 0.15437 0.19774
1 1 N 1S -0.02967 0.00000 -0.00672 0.00000 0.06003
2 2S 0.05014 0.00000 -0.04956 0.00000 -0.22085
3 3S 0.34705 0.00000 0.47945 0.00000 0.42144
4 4S 1.84237 0.00000 2.91499 0.00000 4.50937
5 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000
6 5PY 0.00000 -0.06823 0.00000 0.00000 0.00000
7 5PZ -0.05236 0.00000 0.16612 0.00000 0.06069
8 6PX 0.00000 0.00000 0.00000 -0.21485 0.00000
9 6PY 0.00000 -0.18489 0.00000 0.00000 0.00000
10 6PZ -0.17143 0.00000 -0.01835 0.00000 -0.36527
11 7PX 0.00000 0.00000 0.00000 1.36759 0.00000
12 7PY 0.00000 -0.96071 0.00000 0.00000 0.00000
13 7PZ -0.29658 0.00000 -1.86337 0.00000 -0.22025
14 8D 0 0.00242 0.00000 -0.01863 0.00000 0.01306
15 8D+1 0.00000 0.00000 0.00000 0.02333 0.00000
16 8D-1 0.00000 0.00100 0.00000 0.00000 0.00000
17 8D+2 0.00118 0.00000 0.00388 0.00000 -0.00211
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00003 0.00000 0.09581 0.00000 -0.06848
20 9D+1 0.00000 0.00000 0.00000 -0.10567 0.00000
21 9D-1 0.00000 0.03641 0.00000 0.00000 0.00000
22 9D+2 -0.02642 0.00000 -0.05217 0.00000 -0.09705
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.00927 -0.00623 -0.03303 0.00000 0.00639
25 2S -0.47447 0.48263 -1.23593 0.00000 -1.22930
26 3S -1.05530 3.21314 -0.68234 0.00000 -1.10547
27 4PX 0.00000 0.00000 0.00000 0.00735 0.00000
28 4PY -0.00337 0.00242 0.02579 0.00000 0.02497
29 4PZ 0.00194 -0.00529 -0.01540 0.00000 -0.01768
30 5PX 0.00000 0.00000 0.00000 -0.26034 0.00000
31 5PY 0.08775 -0.11645 0.18833 0.00000 0.39148
32 5PZ -0.08338 0.12614 0.00041 0.00000 -0.49161
33 3 H 1S -0.00927 0.00623 -0.03303 0.00000 0.00639
34 2S -0.47447 -0.48263 -1.23593 0.00000 -1.22930
35 3S -1.05530 -3.21314 -0.68234 0.00000 -1.10547
36 4PX 0.00000 0.00000 0.00000 0.00735 0.00000
37 4PY 0.00337 0.00242 -0.02579 0.00000 -0.02497
38 4PZ 0.00194 0.00529 -0.01540 0.00000 -0.01768
39 5PX 0.00000 0.00000 0.00000 -0.26034 0.00000
40 5PY -0.08775 -0.11645 -0.18833 0.00000 -0.39148
41 5PZ -0.08338 -0.12614 0.00041 0.00000 -0.49161
11 12 13 14 15
(B2)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 0.20505 0.28249 0.30799 0.36561 0.36917
1 1 N 1S 0.00000 0.00000 -0.02788 0.00000 -0.00009
2 2S 0.00000 0.00000 0.03939 0.00000 0.02135
3 3S 0.00000 0.00000 0.28487 0.00000 -0.19032
4 4S 0.00000 0.00000 3.04041 0.00000 2.87751
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.11123 0.29050 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.12576 0.00000 -0.20017
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.47592 0.21522 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.19281 0.00000 -0.89703
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 3.15372 -0.04085 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.54538 0.00000 -1.36279
14 8D 0 0.00000 0.00000 0.03382 0.00000 -0.02638
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.01914 0.01299 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.03356 0.00000 -0.02107
18 8D-2 0.00000 0.00000 0.00000 0.05215 0.00000
19 9D 0 0.00000 0.00000 -0.16553 0.00000 0.20267
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.19911 -0.05971 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.14508 0.00000 0.11275
23 9D-2 0.00000 0.00000 0.00000 -0.21949 0.00000
24 2 H 1S -0.11220 -0.10276 -0.10379 0.00000 -0.04648
25 2S -2.35379 -0.25800 -1.77327 0.00000 -1.43007
26 3S -3.02639 1.01320 -0.29323 0.00000 -0.36127
27 4PX 0.00000 0.00000 0.00000 -0.00703 0.00000
28 4PY 0.02533 0.00562 0.00206 0.00000 0.03766
29 4PZ -0.01357 0.00208 -0.02031 0.00000 -0.00253
30 5PX 0.00000 0.00000 0.00000 1.17904 0.00000
31 5PY 0.40869 -0.54770 -0.55418 0.00000 0.26000
32 5PZ -0.37727 0.60637 -0.32491 0.00000 0.86657
33 3 H 1S 0.11220 0.10276 -0.10379 0.00000 -0.04648
34 2S 2.35379 0.25800 -1.77327 0.00000 -1.43007
35 3S 3.02639 -1.01320 -0.29323 0.00000 -0.36127
36 4PX 0.00000 0.00000 0.00000 0.00703 0.00000
37 4PY 0.02533 0.00562 -0.00206 0.00000 -0.03766
38 4PZ 0.01357 -0.00208 -0.02031 0.00000 -0.00253
39 5PX 0.00000 0.00000 0.00000 -1.17904 0.00000
40 5PY 0.40869 -0.54770 0.55418 0.00000 -0.26000
41 5PZ 0.37727 -0.60637 -0.32491 0.00000 0.86657
16 17 18 19 20
(B1)--V (B2)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 0.39947 0.52763 0.59440 0.61481 0.68999
1 1 N 1S 0.00000 0.00000 -0.13048 0.00000 0.00000
2 2S 0.00000 0.00000 -0.02632 0.00000 0.00000
3 3S 0.00000 0.00000 4.62981 0.00000 0.00000
4 4S 0.00000 0.00000 5.33983 0.00000 0.00000
5 5PX -0.14002 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.09469 0.00000 -0.17575 0.28562
7 5PZ 0.00000 0.00000 -0.17392 0.00000 0.00000
8 6PX -0.86487 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.54792 0.00000 -2.76423 0.39933
10 6PZ 0.00000 0.00000 -1.10205 0.00000 0.00000
11 7PX -0.86278 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 1.87750 0.00000 -2.11077 -0.43961
13 7PZ 0.00000 0.00000 -0.84293 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00864 0.00000 0.00000
15 8D+1 -0.02915 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.03597 0.00000 0.04736 0.03585
17 8D+2 0.00000 0.00000 -0.01105 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.05512 0.00000 0.00000
20 9D+1 0.11356 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.02685 0.00000 0.48987 0.94769
22 9D+2 0.00000 0.00000 -0.09256 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.04032 -0.09605 0.01977 -0.31117
25 2S 0.00000 0.17673 -3.95400 8.96562 0.06042
26 3S 0.00000 -1.07812 -0.81165 1.48097 -0.12534
27 4PX -0.00490 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.03423 0.01304 -0.02676 -0.04593
29 4PZ 0.00000 0.00688 -0.00946 0.06202 0.07570
30 5PX 1.17476 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 -1.65241 1.43863 -3.56665 0.52041
32 5PZ 0.00000 -1.13693 -1.26773 1.63198 -0.82097
33 3 H 1S 0.00000 -0.04032 -0.09605 -0.01977 0.31117
34 2S 0.00000 -0.17673 -3.95400 -8.96562 -0.06042
35 3S 0.00000 1.07812 -0.81165 -1.48097 0.12534
36 4PX -0.00490 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 0.03423 -0.01304 -0.02676 -0.04593
38 4PZ 0.00000 -0.00688 -0.00946 -0.06202 -0.07570
39 5PX 1.17476 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 -1.65241 -1.43863 -3.56665 0.52041
41 5PZ 0.00000 1.13693 -1.26773 -1.63198 0.82097
21 22 23 24 25
(A1)--V (B1)--V (A2)--V (A1)--V (A1)--V
Eigenvalues -- 0.72240 0.79072 0.85742 0.87055 1.10481
1 1 N 1S 0.02142 0.00000 0.00000 -0.02019 0.00668
2 2S -0.10441 0.00000 0.00000 0.00486 -0.38038
3 3S -0.20588 0.00000 0.00000 0.99417 2.12380
4 4S 2.51646 0.00000 0.00000 1.53290 2.53088
5 5PX 0.00000 -0.20039 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00676 0.00000 0.00000 0.15164 0.52306
8 6PX 0.00000 -0.34039 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.09143 0.00000 0.00000 0.06860 -1.13426
11 7PX 0.00000 -0.73813 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -1.03236 0.00000 0.00000 0.26676 -0.68980
14 8D 0 -0.00822 0.00000 0.00000 0.02241 0.02985
15 8D+1 0.00000 -0.03035 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00394 0.00000 0.00000 -0.01731 -0.16869
18 8D-2 0.00000 0.00000 -0.02963 0.00000 0.00000
19 9D 0 0.42716 0.00000 0.00000 -1.38386 0.34189
20 9D+1 0.00000 1.28656 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.99691 0.00000 0.00000 -0.65087 0.67358
23 9D-2 0.00000 0.00000 1.53525 0.00000 0.00000
24 2 H 1S 0.23584 0.00000 0.00000 0.13823 0.69633
25 2S -1.54035 0.00000 0.00000 -1.23616 -2.40184
26 3S -0.24439 0.00000 0.00000 -0.15627 -0.23433
27 4PX 0.00000 0.00085 -0.00217 0.00000 0.00000
28 4PY 0.04165 0.00000 0.00000 0.04750 0.31388
29 4PZ -0.02337 0.00000 0.00000 -0.01872 -0.14807
30 5PX 0.00000 0.80733 -1.05415 0.00000 0.00000
31 5PY -0.33263 0.00000 0.00000 -0.29459 0.59861
32 5PZ 0.26865 0.00000 0.00000 -0.92569 -0.08094
33 3 H 1S 0.23584 0.00000 0.00000 0.13823 0.69633
34 2S -1.54035 0.00000 0.00000 -1.23616 -2.40184
35 3S -0.24439 0.00000 0.00000 -0.15627 -0.23433
36 4PX 0.00000 0.00085 0.00217 0.00000 0.00000
37 4PY -0.04165 0.00000 0.00000 -0.04750 -0.31388
38 4PZ -0.02337 0.00000 0.00000 -0.01872 -0.14807
39 5PX 0.00000 0.80733 1.05415 0.00000 0.00000
40 5PY 0.33263 0.00000 0.00000 0.29459 -0.59861
41 5PZ 0.26865 0.00000 0.00000 -0.92569 -0.08094
26 27 28 29 30
(B2)--V (B1)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 1.19501 1.19896 1.28503 1.81270 1.82576
1 1 N 1S 0.00000 0.00000 0.05033 0.00000 0.00000
2 2S 0.00000 0.00000 -0.59164 0.00000 0.00000
3 3S 0.00000 0.00000 0.42214 0.00000 0.00000
4 4S 0.00000 0.00000 -1.69826 0.00000 0.00000
5 5PX 0.00000 -1.01926 0.00000 0.00000 0.00000
6 5PY 0.67008 0.00000 0.00000 0.49895 0.00000
7 5PZ 0.00000 0.00000 -0.78931 0.00000 0.00000
8 6PX 0.00000 1.93999 0.00000 0.00000 0.00000
9 6PY -2.11217 0.00000 0.00000 -3.28393 0.00000
10 6PZ 0.00000 0.00000 1.90552 0.00000 0.00000
11 7PX 0.00000 0.07438 0.00000 0.00000 0.00000
12 7PY -0.39918 0.00000 0.00000 -1.47490 0.00000
13 7PZ 0.00000 0.00000 0.24179 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.01693 0.00000 0.00000
15 8D+1 0.00000 -0.01747 0.00000 0.00000 0.00000
16 8D-1 0.22799 0.00000 0.00000 -0.24534 0.00000
17 8D+2 0.00000 0.00000 -0.05231 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.24082
19 9D 0 0.00000 0.00000 -0.40744 0.00000 0.00000
20 9D+1 0.00000 -0.56580 0.00000 0.00000 0.00000
21 9D-1 -0.79663 0.00000 0.00000 1.43054 0.00000
22 9D+2 0.00000 0.00000 0.45677 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.71717
24 2 H 1S -0.49269 0.00000 0.65379 1.05478 0.00000
25 2S 3.81694 0.00000 0.54092 4.05201 0.00000
26 3S -0.02872 0.00000 0.25012 0.81149 0.00000
27 4PX 0.00000 -0.05127 0.00000 0.00000 0.81010
28 4PY -0.22382 0.00000 0.03683 -0.40281 0.00000
29 4PZ 0.28438 0.00000 0.04087 -0.30503 0.00000
30 5PX 0.00000 -0.72090 0.00000 0.00000 -0.03503
31 5PY -1.18437 0.00000 -0.10256 -0.67681 0.00000
32 5PZ 0.97969 0.00000 -0.40825 1.07865 0.00000
33 3 H 1S 0.49269 0.00000 0.65379 -1.05478 0.00000
34 2S -3.81694 0.00000 0.54092 -4.05201 0.00000
35 3S 0.02872 0.00000 0.25012 -0.81149 0.00000
36 4PX 0.00000 -0.05127 0.00000 0.00000 -0.81010
37 4PY -0.22382 0.00000 -0.03683 -0.40281 0.00000
38 4PZ -0.28438 0.00000 0.04087 0.30503 0.00000
39 5PX 0.00000 -0.72090 0.00000 0.00000 0.03503
40 5PY -1.18437 0.00000 0.10256 -0.67681 0.00000
41 5PZ -0.97969 0.00000 -0.40825 -1.07865 0.00000
31 32 33 34 35
(B1)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 1.93838 2.05688 2.14276 2.26007 2.34773
1 1 N 1S 0.00000 -0.05415 0.00000 -0.10402 0.00000
2 2S 0.00000 -1.09583 0.00000 -1.87626 0.00000
3 3S 0.00000 3.95499 0.00000 6.24181 0.00000
4 4S 0.00000 1.97436 0.00000 3.38829 0.00000
5 5PX -0.07269 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.13091 0.00000 0.94800
7 5PZ 0.00000 -0.02234 0.00000 0.17741 0.00000
8 6PX -0.60932 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -3.18287 0.00000 -1.70395
10 6PZ 0.00000 -0.19134 0.00000 -2.38932 0.00000
11 7PX 0.08681 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.65331 0.00000 -0.29286
13 7PZ 0.00000 -0.27289 0.00000 -0.75521 0.00000
14 8D 0 0.00000 0.22251 0.00000 -0.43637 0.00000
15 8D+1 -0.25357 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.35642 0.00000 0.18400
17 8D+2 0.00000 0.19463 0.00000 0.30250 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -1.11079 0.00000 0.78583 0.00000
20 9D+1 0.65480 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 1.34159 0.00000 0.27472
22 9D+2 0.00000 -0.83764 0.00000 -0.48010 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.24857 1.08462 -0.89291 0.28326
25 2S 0.00000 -2.11221 4.39485 -3.25794 2.22821
26 3S 0.00000 -0.22336 0.27102 -0.40498 0.33117
27 4PX 0.85764 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 -0.37475 0.29941 0.34673 0.69137
29 4PZ 0.00000 -0.73555 0.66719 0.24658 -0.37861
30 5PX 0.00091 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.36861 -1.57114 0.91585 -1.01863
32 5PZ 0.00000 -0.80374 0.41622 -0.55691 0.63893
33 3 H 1S 0.00000 -0.24857 -1.08462 -0.89291 -0.28326
34 2S 0.00000 -2.11221 -4.39485 -3.25794 -2.22821
35 3S 0.00000 -0.22336 -0.27102 -0.40498 -0.33117
36 4PX 0.85764 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 0.37475 0.29941 -0.34673 0.69137
38 4PZ 0.00000 -0.73555 -0.66719 0.24658 0.37861
39 5PX 0.00091 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 -0.36861 -1.57114 -0.91585 -1.01863
41 5PZ 0.00000 -0.80374 -0.41622 -0.55691 -0.63893
36 37 38 39 40
(A1)--V (B1)--V (A2)--V (A1)--V (A1)--V
Eigenvalues -- 2.40507 2.63859 2.70161 2.81957 3.14272
1 1 N 1S 0.00101 0.00000 0.00000 -0.03702 -0.12405
2 2S -1.13086 0.00000 0.00000 -0.43658 -0.35770
3 3S 1.47056 0.00000 0.00000 1.82897 4.87056
4 4S -0.13430 0.00000 0.00000 0.90333 1.82484
5 5PX 0.00000 -0.10682 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.50374 0.00000 0.00000 -0.06755 -0.57473
8 6PX 0.00000 0.19234 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.11950 0.00000 0.00000 -0.68950 -1.96117
11 7PX 0.00000 0.31519 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.22758 0.00000 0.00000 0.04151 -0.37397
14 8D 0 0.18871 0.00000 0.00000 1.13902 0.15206
15 8D+1 0.00000 1.19973 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.55678 0.00000 0.00000 0.34809 -1.14724
18 8D-2 0.00000 0.00000 1.23426 0.00000 0.00000
19 9D 0 -0.19682 0.00000 0.00000 -0.31293 0.22577
20 9D+1 0.00000 -0.63548 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.35928 0.00000 0.00000 -0.23296 0.04303
23 9D-2 0.00000 0.00000 -0.71215 0.00000 0.00000
24 2 H 1S 0.10053 0.00000 0.00000 -0.33676 -1.49367
25 2S -0.15286 0.00000 0.00000 -0.90773 -2.05365
26 3S -0.03426 0.00000 0.00000 -0.09604 -0.17807
27 4PX 0.00000 0.35620 -0.37040 0.00000 0.00000
28 4PY -0.56355 0.00000 0.00000 0.43933 0.88196
29 4PZ 0.37184 0.00000 0.00000 0.39413 -0.61617
30 5PX 0.00000 -0.39718 0.47270 0.00000 0.00000
31 5PY 0.43051 0.00000 0.00000 0.06138 0.57045
32 5PZ -0.38580 0.00000 0.00000 -0.43105 -0.27641
33 3 H 1S 0.10053 0.00000 0.00000 -0.33676 -1.49367
34 2S -0.15286 0.00000 0.00000 -0.90773 -2.05365
35 3S -0.03426 0.00000 0.00000 -0.09604 -0.17807
36 4PX 0.00000 0.35620 0.37040 0.00000 0.00000
37 4PY 0.56355 0.00000 0.00000 -0.43933 -0.88196
38 4PZ 0.37184 0.00000 0.00000 0.39413 -0.61617
39 5PX 0.00000 -0.39718 -0.47270 0.00000 0.00000
40 5PY -0.43051 0.00000 0.00000 -0.06138 -0.57045
41 5PZ -0.38580 0.00000 0.00000 -0.43105 -0.27641
41
(B2)--V
Eigenvalues -- 3.46725
1 1 N 1S 0.00000
2 2S 0.00000
3 3S 0.00000
4 4S 0.00000
5 5PX 0.00000
6 5PY -0.54556
7 5PZ 0.00000
8 6PX 0.00000
9 6PY -2.98917
10 6PZ 0.00000
11 7PX 0.00000
12 7PY -0.46667
13 7PZ 0.00000
14 8D 0 0.00000
15 8D+1 0.00000
16 8D-1 1.54345
17 8D+2 0.00000
18 8D-2 0.00000
19 9D 0 0.00000
20 9D+1 0.00000
21 9D-1 0.37746
22 9D+2 0.00000
23 9D-2 0.00000
24 2 H 1S 1.66678
25 2S 3.06483
26 3S 0.13323
27 4PX 0.00000
28 4PY -0.73225
29 4PZ 0.66732
30 5PX 0.00000
31 5PY -0.84548
32 5PZ 0.70851
33 3 H 1S -1.66678
34 2S -3.06483
35 3S -0.13323
36 4PX 0.00000
37 4PY -0.73225
38 4PZ -0.66732
39 5PX 0.00000
40 5PY -0.84548
41 5PZ -0.70851
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.03978
2 2S -0.08106 0.21404
3 3S -0.10652 0.21176 0.24553
4 4S -0.01411 0.02294 0.03997 0.01080
5 5PX 0.00000 0.00000 0.00000 0.00000 0.40231
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.02379 0.05299 0.14818 0.05209 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29333
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.02481 0.06276 0.11826 0.03396 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03695
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00235 0.00728 0.01494 0.00454 0.00000
14 8D 0 0.00091 -0.00175 -0.00533 -0.00193 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01242
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00018 -0.00149 -0.00006 0.00052 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00246 -0.00541 -0.00808 -0.00190 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01778
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00152 0.00423 0.00257 -0.00033 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000
25 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000
26 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01198
28 4PY 0.00528 -0.00987 -0.00399 0.00176 0.00000
29 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00193
31 5PY -0.00154 0.00033 0.00152 0.00060 0.00000
32 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000
33 3 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000
34 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000
35 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01198
37 4PY -0.00528 0.00987 0.00399 -0.00176 0.00000
38 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00193
40 5PY 0.00154 -0.00033 -0.00152 -0.00060 0.00000
41 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000
6 7 8 9 10
6 5PY 0.21348
7 5PZ 0.00000 0.27200
8 6PX 0.00000 0.00000 0.21387
9 6PY 0.09106 0.00000 0.00000 0.03884
10 6PZ 0.00000 0.16749 0.00000 0.00000 0.10759
11 7PX 0.00000 0.00000 0.02694 0.00000 0.00000
12 7PY 0.00045 0.00000 0.00000 0.00019 0.00000
13 7PZ 0.00000 0.02277 0.00000 0.00000 0.01444
14 8D 0 0.00000 -0.01015 0.00000 0.00000 -0.00622
15 8D+1 0.00000 0.00000 -0.00905 0.00000 0.00000
16 8D-1 -0.01638 0.00000 0.00000 -0.00699 0.00000
17 8D+2 0.00000 0.00343 0.00000 0.00000 0.00179
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00868 0.00000 0.00000 -0.00589
20 9D+1 0.00000 0.00000 -0.01297 0.00000 0.00000
21 9D-1 0.00773 0.00000 0.00000 0.00330 0.00000
22 9D+2 0.00000 -0.00333 0.00000 0.00000 -0.00133
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.15381 -0.11835 0.00000 0.06561 -0.06054
25 2S 0.06524 -0.04689 0.00000 0.02783 -0.02904
26 3S 0.00470 -0.00538 0.00000 0.00201 -0.00335
27 4PX 0.00000 0.00000 0.00874 0.00000 0.00000
28 4PY -0.00658 0.01329 0.00000 -0.00281 0.00634
29 4PZ 0.01142 0.00004 0.00000 0.00487 0.00134
30 5PX 0.00000 0.00000 0.00141 0.00000 0.00000
31 5PY -0.00526 0.00322 0.00000 -0.00224 0.00194
32 5PZ 0.00248 0.00528 0.00000 0.00106 0.00307
33 3 H 1S -0.15381 -0.11835 0.00000 -0.06561 -0.06054
34 2S -0.06524 -0.04689 0.00000 -0.02783 -0.02904
35 3S -0.00470 -0.00538 0.00000 -0.00201 -0.00335
36 4PX 0.00000 0.00000 0.00874 0.00000 0.00000
37 4PY -0.00658 -0.01329 0.00000 -0.00281 -0.00634
38 4PZ -0.01142 0.00004 0.00000 -0.00487 0.00134
39 5PX 0.00000 0.00000 0.00141 0.00000 0.00000
40 5PY -0.00526 -0.00322 0.00000 -0.00224 -0.00194
41 5PZ -0.00248 0.00528 0.00000 -0.00106 0.00307
11 12 13 14 15
11 7PX 0.00339
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00195
14 8D 0 0.00000 0.00000 -0.00085 0.00038
15 8D+1 -0.00114 0.00000 0.00000 0.00000 0.00038
16 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00026 -0.00013 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00078 0.00032 0.00000
20 9D+1 -0.00163 0.00000 0.00000 0.00000 0.00055
21 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.00021 0.00013 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00032 -0.00875 0.00451 0.00000
25 2S 0.00000 0.00014 -0.00394 0.00175 0.00000
26 3S 0.00000 0.00001 -0.00045 0.00020 0.00000
27 4PX 0.00110 0.00000 0.00000 0.00000 -0.00037
28 4PY 0.00000 -0.00001 0.00094 -0.00051 0.00000
29 4PZ 0.00000 0.00002 0.00013 0.00001 0.00000
30 5PX 0.00018 0.00000 0.00000 0.00000 -0.00006
31 5PY 0.00000 -0.00001 0.00026 -0.00012 0.00000
32 5PZ 0.00000 0.00001 0.00043 -0.00020 0.00000
33 3 H 1S 0.00000 -0.00032 -0.00875 0.00451 0.00000
34 2S 0.00000 -0.00014 -0.00394 0.00175 0.00000
35 3S 0.00000 -0.00001 -0.00045 0.00020 0.00000
36 4PX 0.00110 0.00000 0.00000 0.00000 -0.00037
37 4PY 0.00000 -0.00001 -0.00094 0.00051 0.00000
38 4PZ 0.00000 -0.00002 0.00013 0.00001 0.00000
39 5PX 0.00018 0.00000 0.00000 0.00000 -0.00006
40 5PY 0.00000 -0.00001 -0.00026 0.00012 0.00000
41 5PZ 0.00000 -0.00001 0.00043 -0.00020 0.00000
16 17 18 19 20
16 8D-1 0.00126
17 8D+2 0.00000 0.00007
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00007 0.00000 0.00034
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079
21 9D-1 -0.00059 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00009 0.00000 0.00002 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.01180 -0.00237 0.00000 0.00225 0.00000
25 2S -0.00500 -0.00058 0.00000 0.00152 0.00000
26 3S -0.00036 -0.00007 0.00000 0.00018 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00053
28 4PY 0.00050 0.00030 0.00000 -0.00020 0.00000
29 4PZ -0.00088 -0.00009 0.00000 -0.00016 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00009
31 5PY 0.00040 0.00004 0.00000 -0.00010 0.00000
32 5PZ -0.00019 0.00008 0.00000 -0.00015 0.00000
33 3 H 1S 0.01180 -0.00237 0.00000 0.00225 0.00000
34 2S 0.00500 -0.00058 0.00000 0.00152 0.00000
35 3S 0.00036 -0.00007 0.00000 0.00018 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00053
37 4PY 0.00050 -0.00030 0.00000 0.00020 0.00000
38 4PZ 0.00088 -0.00009 0.00000 -0.00016 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00009
40 5PY 0.00040 -0.00004 0.00000 0.00010 0.00000
41 5PZ 0.00019 0.00008 0.00000 -0.00015 0.00000
21 22 23 24 25
21 9D-1 0.00028
22 9D+2 0.00000 0.00016
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00557 0.00345 0.00000 0.19657
25 2S 0.00236 0.00055 0.00000 0.06690 0.02804
26 3S 0.00017 0.00006 0.00000 0.00562 0.00237
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00024 -0.00046 0.00000 -0.01564 -0.00422
29 4PZ 0.00041 0.00021 0.00000 0.01185 0.00343
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00019 -0.00005 0.00000 -0.00530 -0.00217
32 5PZ 0.00009 -0.00009 0.00000 -0.00103 -0.00014
33 3 H 1S -0.00557 0.00345 0.00000 -0.02506 -0.02710
34 2S -0.00236 0.00055 0.00000 -0.02710 -0.01183
35 3S -0.00017 0.00006 0.00000 -0.00116 -0.00051
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00024 0.00046 0.00000 0.00616 0.00020
38 4PZ -0.00041 0.00021 0.00000 -0.00460 -0.00355
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00019 0.00005 0.00000 -0.00228 -0.00105
41 5PZ -0.00009 -0.00009 0.00000 -0.00461 -0.00166
26 27 28 29 30
26 3S 0.00021
27 4PX 0.00000 0.00036
28 4PY -0.00039 0.00000 0.00162
29 4PZ 0.00024 0.00000 -0.00089 0.00100
30 5PX 0.00000 0.00006 0.00000 0.00000 0.00001
31 5PY -0.00018 0.00000 0.00034 -0.00029 0.00000
32 5PZ -0.00005 0.00000 0.00026 0.00008 0.00000
33 3 H 1S -0.00116 0.00000 -0.00616 -0.00460 0.00000
34 2S -0.00051 0.00000 -0.00020 -0.00355 0.00000
35 3S 0.00000 0.00000 -0.00010 -0.00026 0.00000
36 4PX 0.00000 0.00036 0.00000 0.00000 0.00006
37 4PY 0.00010 0.00000 -0.00121 0.00019 0.00000
38 4PZ -0.00026 0.00000 -0.00019 -0.00022 0.00000
39 5PX 0.00000 0.00006 0.00000 0.00000 0.00001
40 5PY -0.00005 0.00000 -0.00001 -0.00027 0.00000
41 5PZ -0.00016 0.00000 0.00041 -0.00019 0.00000
31 32 33 34 35
31 5PY 0.00017
32 5PZ 0.00000 0.00014
33 3 H 1S 0.00228 -0.00461 0.19657
34 2S 0.00105 -0.00166 0.06690 0.02804
35 3S 0.00005 -0.00016 0.00562 0.00237 0.00021
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00001 -0.00041 0.01564 0.00422 0.00039
38 4PZ 0.00027 -0.00019 0.01185 0.00343 0.00024
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00009 -0.00012 0.00530 0.00217 0.00018
41 5PZ 0.00012 0.00008 -0.00103 -0.00014 -0.00005
36 37 38 39 40
36 4PX 0.00036
37 4PY 0.00000 0.00162
38 4PZ 0.00000 0.00089 0.00100
39 5PX 0.00006 0.00000 0.00000 0.00001
40 5PY 0.00000 0.00034 0.00029 0.00000 0.00017
41 5PZ 0.00000 -0.00026 0.00008 0.00000 0.00000
41
41 5PZ 0.00014
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.03978
2 2S -0.08106 0.21404
3 3S -0.10652 0.21176 0.24553
4 4S -0.01411 0.02294 0.03997 0.01080
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 -0.02379 0.05299 0.14818 0.05209 0.00000
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 -0.02481 0.06276 0.11826 0.03396 0.00000
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 -0.00235 0.00728 0.01494 0.00454 0.00000
14 8D 0 0.00091 -0.00175 -0.00533 -0.00193 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 0.00018 -0.00149 -0.00006 0.00052 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00246 -0.00541 -0.00808 -0.00190 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00152 0.00423 0.00257 -0.00033 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000
25 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000
26 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00528 -0.00987 -0.00399 0.00176 0.00000
29 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00154 0.00033 0.00152 0.00060 0.00000
32 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000
33 3 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000
34 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000
35 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00528 0.00987 0.00399 -0.00176 0.00000
38 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00154 -0.00033 -0.00152 -0.00060 0.00000
41 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000
6 7 8 9 10
6 5PY 0.21348
7 5PZ 0.00000 0.27200
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.09106 0.00000 0.00000 0.03884
10 6PZ 0.00000 0.16749 0.00000 0.00000 0.10759
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00045 0.00000 0.00000 0.00019 0.00000
13 7PZ 0.00000 0.02277 0.00000 0.00000 0.01444
14 8D 0 0.00000 -0.01015 0.00000 0.00000 -0.00622
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.01638 0.00000 0.00000 -0.00699 0.00000
17 8D+2 0.00000 0.00343 0.00000 0.00000 0.00179
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00868 0.00000 0.00000 -0.00589
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00773 0.00000 0.00000 0.00330 0.00000
22 9D+2 0.00000 -0.00333 0.00000 0.00000 -0.00133
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.15381 -0.11835 0.00000 0.06561 -0.06054
25 2S 0.06524 -0.04689 0.00000 0.02783 -0.02904
26 3S 0.00470 -0.00538 0.00000 0.00201 -0.00335
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00658 0.01329 0.00000 -0.00281 0.00634
29 4PZ 0.01142 0.00004 0.00000 0.00487 0.00134
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00526 0.00322 0.00000 -0.00224 0.00194
32 5PZ 0.00248 0.00528 0.00000 0.00106 0.00307
33 3 H 1S -0.15381 -0.11835 0.00000 -0.06561 -0.06054
34 2S -0.06524 -0.04689 0.00000 -0.02783 -0.02904
35 3S -0.00470 -0.00538 0.00000 -0.00201 -0.00335
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00658 -0.01329 0.00000 -0.00281 -0.00634
38 4PZ -0.01142 0.00004 0.00000 -0.00487 0.00134
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00526 -0.00322 0.00000 -0.00224 -0.00194
41 5PZ -0.00248 0.00528 0.00000 -0.00106 0.00307
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00195
14 8D 0 0.00000 0.00000 -0.00085 0.00038
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00026 -0.00013 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00078 0.00032 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.00021 0.00013 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00032 -0.00875 0.00451 0.00000
25 2S 0.00000 0.00014 -0.00394 0.00175 0.00000
26 3S 0.00000 0.00001 -0.00045 0.00020 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 -0.00001 0.00094 -0.00051 0.00000
29 4PZ 0.00000 0.00002 0.00013 0.00001 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 -0.00001 0.00026 -0.00012 0.00000
32 5PZ 0.00000 0.00001 0.00043 -0.00020 0.00000
33 3 H 1S 0.00000 -0.00032 -0.00875 0.00451 0.00000
34 2S 0.00000 -0.00014 -0.00394 0.00175 0.00000
35 3S 0.00000 -0.00001 -0.00045 0.00020 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 -0.00001 -0.00094 0.00051 0.00000
38 4PZ 0.00000 -0.00002 0.00013 0.00001 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 -0.00001 -0.00026 0.00012 0.00000
41 5PZ 0.00000 -0.00001 0.00043 -0.00020 0.00000
16 17 18 19 20
16 8D-1 0.00126
17 8D+2 0.00000 0.00007
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00007 0.00000 0.00034
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00059 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00009 0.00000 0.00002 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.01180 -0.00237 0.00000 0.00225 0.00000
25 2S -0.00500 -0.00058 0.00000 0.00152 0.00000
26 3S -0.00036 -0.00007 0.00000 0.00018 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00050 0.00030 0.00000 -0.00020 0.00000
29 4PZ -0.00088 -0.00009 0.00000 -0.00016 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00040 0.00004 0.00000 -0.00010 0.00000
32 5PZ -0.00019 0.00008 0.00000 -0.00015 0.00000
33 3 H 1S 0.01180 -0.00237 0.00000 0.00225 0.00000
34 2S 0.00500 -0.00058 0.00000 0.00152 0.00000
35 3S 0.00036 -0.00007 0.00000 0.00018 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00050 -0.00030 0.00000 0.00020 0.00000
38 4PZ 0.00088 -0.00009 0.00000 -0.00016 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00040 -0.00004 0.00000 0.00010 0.00000
41 5PZ 0.00019 0.00008 0.00000 -0.00015 0.00000
21 22 23 24 25
21 9D-1 0.00028
22 9D+2 0.00000 0.00016
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00557 0.00345 0.00000 0.19657
25 2S 0.00236 0.00055 0.00000 0.06690 0.02804
26 3S 0.00017 0.00006 0.00000 0.00562 0.00237
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00024 -0.00046 0.00000 -0.01564 -0.00422
29 4PZ 0.00041 0.00021 0.00000 0.01185 0.00343
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00019 -0.00005 0.00000 -0.00530 -0.00217
32 5PZ 0.00009 -0.00009 0.00000 -0.00103 -0.00014
33 3 H 1S -0.00557 0.00345 0.00000 -0.02506 -0.02710
34 2S -0.00236 0.00055 0.00000 -0.02710 -0.01183
35 3S -0.00017 0.00006 0.00000 -0.00116 -0.00051
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00024 0.00046 0.00000 0.00616 0.00020
38 4PZ -0.00041 0.00021 0.00000 -0.00460 -0.00355
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00019 0.00005 0.00000 -0.00228 -0.00105
41 5PZ -0.00009 -0.00009 0.00000 -0.00461 -0.00166
26 27 28 29 30
26 3S 0.00021
27 4PX 0.00000 0.00000
28 4PY -0.00039 0.00000 0.00162
29 4PZ 0.00024 0.00000 -0.00089 0.00100
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00018 0.00000 0.00034 -0.00029 0.00000
32 5PZ -0.00005 0.00000 0.00026 0.00008 0.00000
33 3 H 1S -0.00116 0.00000 -0.00616 -0.00460 0.00000
34 2S -0.00051 0.00000 -0.00020 -0.00355 0.00000
35 3S 0.00000 0.00000 -0.00010 -0.00026 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00010 0.00000 -0.00121 0.00019 0.00000
38 4PZ -0.00026 0.00000 -0.00019 -0.00022 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00005 0.00000 -0.00001 -0.00027 0.00000
41 5PZ -0.00016 0.00000 0.00041 -0.00019 0.00000
31 32 33 34 35
31 5PY 0.00017
32 5PZ 0.00000 0.00014
33 3 H 1S 0.00228 -0.00461 0.19657
34 2S 0.00105 -0.00166 0.06690 0.02804
35 3S 0.00005 -0.00016 0.00562 0.00237 0.00021
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00001 -0.00041 0.01564 0.00422 0.00039
38 4PZ 0.00027 -0.00019 0.01185 0.00343 0.00024
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00009 -0.00012 0.00530 0.00217 0.00018
41 5PZ 0.00012 0.00008 -0.00103 -0.00014 -0.00005
36 37 38 39 40
36 4PX 0.00000
37 4PY 0.00000 0.00162
38 4PZ 0.00000 0.00089 0.00100
39 5PX 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00034 0.00029 0.00000 0.00017
41 5PZ 0.00000 -0.00026 0.00008 0.00000 0.00000
41
41 5PZ 0.00014
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07955
2 2S -0.03508 0.42808
3 3S -0.03872 0.33679 0.49106
4 4S -0.00201 0.01839 0.05941 0.02160
5 5PX 0.00000 0.00000 0.00000 0.00000 0.40231
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 0.15316
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 0.00528
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.00285 0.03726 0.01017 -0.01351 0.00000
25 2S 0.00133 -0.00832 -0.03689 -0.01424 0.00000
26 3S 0.00008 -0.00058 -0.00296 -0.00177 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00237
28 4PY -0.00081 0.00653 0.00198 -0.00022 0.00000
29 4PZ -0.00056 0.00477 0.00324 0.00006 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00044
31 5PY 0.00026 -0.00026 -0.00147 -0.00031 0.00000
32 5PZ 0.00020 -0.00014 0.00135 0.00039 0.00000
33 3 H 1S -0.00285 0.03726 0.01017 -0.01351 0.00000
34 2S 0.00133 -0.00832 -0.03689 -0.01424 0.00000
35 3S 0.00008 -0.00058 -0.00296 -0.00177 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00237
37 4PY -0.00081 0.00653 0.00198 -0.00022 0.00000
38 4PZ -0.00056 0.00477 0.00324 0.00006 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00044
40 5PY 0.00026 -0.00026 -0.00147 -0.00031 0.00000
41 5PZ 0.00020 -0.00014 0.00135 0.00039 0.00000
6 7 8 9 10
6 5PY 0.42696
7 5PZ 0.00000 0.54400
8 6PX 0.00000 0.00000 0.21387
9 6PY 0.09510 0.00000 0.00000 0.07768
10 6PZ 0.00000 0.17491 0.00000 0.00000 0.21518
11 7PX 0.00000 0.00000 0.01573 0.00000 0.00000
12 7PY 0.00013 0.00000 0.00000 0.00022 0.00000
13 7PZ 0.00000 0.00651 0.00000 0.00000 0.01687
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.07659 0.04779 0.00000 0.06193 0.04635
25 2S 0.01459 0.00850 0.00000 0.01968 0.01666
26 3S 0.00015 0.00014 0.00000 0.00032 0.00044
27 4PX 0.00000 0.00000 0.00301 0.00000 0.00000
28 4PY 0.00219 0.00785 0.00000 -0.00045 0.00273
29 4PZ 0.00674 0.00000 0.00000 0.00210 0.00046
30 5PX 0.00000 0.00000 0.00096 0.00000 0.00000
31 5PY -0.00107 0.00066 0.00000 -0.00186 0.00084
32 5PZ 0.00051 0.00153 0.00000 0.00046 0.00310
33 3 H 1S 0.07659 0.04779 0.00000 0.06193 0.04635
34 2S 0.01459 0.00850 0.00000 0.01968 0.01666
35 3S 0.00015 0.00014 0.00000 0.00032 0.00044
36 4PX 0.00000 0.00000 0.00301 0.00000 0.00000
37 4PY 0.00219 0.00785 0.00000 -0.00045 0.00273
38 4PZ 0.00674 0.00000 0.00000 0.00210 0.00046
39 5PX 0.00000 0.00000 0.00096 0.00000 0.00000
40 5PY -0.00107 0.00066 0.00000 -0.00186 0.00084
41 5PZ 0.00051 0.00153 0.00000 0.00046 0.00310
11 12 13 14 15
11 7PX 0.00339
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00389
14 8D 0 0.00000 0.00000 0.00000 0.00076
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00038
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00033 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00016 0.00342 0.00027 0.00000
25 2S 0.00000 0.00010 0.00243 0.00001 0.00000
26 3S 0.00000 0.00000 0.00016 0.00000 0.00000
27 4PX 0.00017 0.00000 0.00000 0.00000 0.00009
28 4PY 0.00000 0.00000 0.00006 0.00022 0.00000
29 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000
30 5PX 0.00012 0.00000 0.00000 0.00000 0.00001
31 5PY 0.00000 -0.00001 0.00005 0.00002 0.00000
32 5PZ 0.00000 0.00000 0.00050 0.00004 0.00000
33 3 H 1S 0.00000 0.00016 0.00342 0.00027 0.00000
34 2S 0.00000 0.00010 0.00243 0.00001 0.00000
35 3S 0.00000 0.00000 0.00016 0.00000 0.00000
36 4PX 0.00017 0.00000 0.00000 0.00000 0.00009
37 4PY 0.00000 0.00000 0.00006 0.00022 0.00000
38 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000
39 5PX 0.00012 0.00000 0.00000 0.00000 0.00001
40 5PY 0.00000 -0.00001 0.00005 0.00002 0.00000
41 5PZ 0.00000 0.00000 0.00050 0.00004 0.00000
16 17 18 19 20
16 8D-1 0.00251
17 8D+2 0.00000 0.00013
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00069
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079
21 9D-1 -0.00061 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00010 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00624 0.00077 0.00000 0.00020 0.00000
25 2S 0.00038 0.00003 0.00000 0.00005 0.00000
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
28 4PY 0.00019 -0.00002 0.00000 0.00010 0.00000
29 4PZ 0.00008 0.00004 0.00000 0.00011 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
31 5PY -0.00003 -0.00001 0.00000 0.00004 0.00000
32 5PZ -0.00003 0.00000 0.00000 0.00010 0.00000
33 3 H 1S 0.00624 0.00077 0.00000 0.00020 0.00000
34 2S 0.00038 0.00003 0.00000 0.00005 0.00000
35 3S 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
37 4PY 0.00019 -0.00002 0.00000 0.00010 0.00000
38 4PZ 0.00008 0.00004 0.00000 0.00011 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
40 5PY -0.00003 -0.00001 0.00000 0.00004 0.00000
41 5PZ -0.00003 0.00000 0.00000 0.00010 0.00000
21 22 23 24 25
21 9D-1 0.00056
22 9D+2 0.00000 0.00032
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S -0.00432 -0.00165 0.00000 0.39313
25 2S -0.00067 -0.00010 0.00000 0.09163 0.05609
26 3S 0.00000 0.00000 0.00000 0.00341 0.00335
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00003 0.00021 0.00000 0.00000 0.00000
29 4PZ 0.00015 -0.00005 0.00000 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00007 0.00003 0.00000 0.00000 0.00000
32 5PZ 0.00005 0.00001 0.00000 0.00000 0.00000
33 3 H 1S -0.00432 -0.00165 0.00000 -0.00481 -0.01515
34 2S -0.00067 -0.00010 0.00000 -0.01515 -0.01352
35 3S 0.00000 0.00000 0.00000 -0.00054 -0.00057
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00003 0.00021 0.00000 0.00157 0.00007
38 4PZ 0.00015 -0.00005 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00007 0.00003 0.00000 -0.00215 -0.00121
41 5PZ 0.00005 0.00001 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.00042
27 4PX 0.00000 0.00036
28 4PY 0.00000 0.00000 0.00323
29 4PZ 0.00000 0.00000 0.00000 0.00200
30 5PX 0.00000 0.00003 0.00000 0.00000 0.00001
31 5PY 0.00000 0.00000 0.00031 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00007 0.00000
33 3 H 1S -0.00054 0.00000 0.00157 0.00000 0.00000
34 2S -0.00057 0.00000 0.00007 0.00000 0.00000
35 3S 0.00001 0.00000 0.00001 0.00000 0.00000
36 4PX 0.00000 0.00001 0.00000 0.00000 0.00001
37 4PY 0.00001 0.00000 0.00049 0.00000 0.00000
38 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
39 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
40 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
31 32 33 34 35
31 5PY 0.00034
32 5PZ 0.00000 0.00028
33 3 H 1S -0.00215 0.00000 0.39313
34 2S -0.00121 0.00000 0.09163 0.05609
35 3S -0.00002 0.00000 0.00341 0.00335 0.00042
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 4PZ 0.00000 -0.00006 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00003 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00009 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PX 0.00036
37 4PY 0.00000 0.00323
38 4PZ 0.00000 0.00000 0.00200
39 5PX 0.00003 0.00000 0.00000 0.00001
40 5PY 0.00000 0.00031 0.00000 0.00000 0.00034
41 5PZ 0.00000 0.00000 0.00007 0.00000 0.00000
41
41 5PZ 0.00028
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.99907 0.99953 0.99953 0.00000
2 2S 0.82672 0.41336 0.41336 0.00000
3 3S 0.79935 0.39968 0.39968 0.00000
4 4S 0.03818 0.01909 0.01909 0.00000
5 5PX 0.56638 0.56638 0.00000 0.56638
6 5PY 0.72158 0.36079 0.36079 0.00000
7 5PZ 0.85839 0.42919 0.42919 0.00000
8 6PX 0.39070 0.39070 0.00000 0.39070
9 6PY 0.33739 0.16869 0.16869 0.00000
10 6PZ 0.54810 0.27405 0.27405 0.00000
11 7PX 0.02499 0.02499 0.00000 0.02499
12 7PY 0.00086 0.00043 0.00043 0.00000
13 7PZ 0.04056 0.02028 0.02028 0.00000
14 8D 0 0.00220 0.00110 0.00110 0.00000
15 8D+1 0.00086 0.00086 0.00000 0.00086
16 8D-1 0.01555 0.00778 0.00778 0.00000
17 8D+2 0.00165 0.00083 0.00083 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00221 0.00110 0.00110 0.00000
20 9D+1 0.00145 0.00145 0.00000 0.00145
21 9D-1 -0.00943 -0.00471 -0.00471 0.00000
22 9D+2 -0.00287 -0.00144 -0.00144 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.73590 0.36795 0.36795 0.00000
25 2S 0.12423 0.06211 0.06211 0.00000
26 3S 0.00204 0.00102 0.00102 0.00000
27 4PX 0.00621 0.00621 0.00000 0.00621
28 4PY 0.02628 0.01314 0.01314 0.00000
29 4PZ 0.01915 0.00957 0.00957 0.00000
30 5PX 0.00160 0.00160 0.00000 0.00160
31 5PY -0.00579 -0.00290 -0.00290 0.00000
32 5PZ 0.00845 0.00422 0.00422 0.00000
33 3 H 1S 0.73590 0.36795 0.36795 0.00000
34 2S 0.12423 0.06211 0.06211 0.00000
35 3S 0.00204 0.00102 0.00102 0.00000
36 4PX 0.00621 0.00621 0.00000 0.00621
37 4PY 0.02628 0.01314 0.01314 0.00000
38 4PZ 0.01915 0.00957 0.00957 0.00000
39 5PX 0.00160 0.00160 0.00000 0.00160
40 5PY -0.00579 -0.00290 -0.00290 0.00000
41 5PZ 0.00845 0.00422 0.00422 0.00000
Condensed to atoms (all electrons):
1 2 3
1 N 6.526930 0.318472 0.318472
2 H 0.318472 0.653472 -0.053882
3 H 0.318472 -0.053882 0.653472
Atomic-Atomic Spin Densities.
1 2 3
1 N 0.969669 0.007355 0.007355
2 H 0.007355 0.000420 0.000036
3 H 0.007355 0.000036 0.000420
Mulliken charges and spin densities:
1 2
1 N -0.163875 0.984379
2 H 0.081937 0.007810
3 H 0.081937 0.007810
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 22.0593
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.9066 Tot= 1.9066
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.1628 YY= -5.5609 ZZ= -7.6307
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3780 YY= 1.2239 ZZ= -0.8460
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8739 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4428 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.4081 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.7435 YYYY= -9.3600 ZZZZ= -11.4352 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.9612 XXZZ= -3.0580 YYZZ= -3.1309
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.514065668132D+00 E-N=-1.454772682603D+02 KE= 5.544167982315D+01
Symmetry A1 KE= 5.112716983096D+01
Symmetry A2 KE= 7.404191955790D-34
Symmetry B1 KE= 1.704606232272D+00
Symmetry B2 KE= 2.609903759918D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -15.606611 22.135364
2 (A1)--O -1.156260 1.843984
3 (B2)--O -0.642355 1.304952
4 (A1)--O -0.507566 1.584237
5 (B1)--O -0.504197 1.704606
6 (A1)--V 0.034664 0.098267
7 (B2)--V 0.058230 0.088431
8 (A1)--V 0.153912 0.268231
9 (B1)--V 0.154369 0.257532
10 (A1)--V 0.197740 0.452849
11 (B2)--V 0.205054 0.253455
12 (B2)--V 0.282494 0.699191
13 (A1)--V 0.307990 0.498831
14 (A2)--V 0.365607 0.433955
15 (A1)--V 0.369165 0.599604
16 (B1)--V 0.399475 0.555337
17 (B2)--V 0.527626 0.616170
18 (A1)--V 0.594403 1.172071
19 (B2)--V 0.614811 0.793484
20 (B2)--V 0.689987 1.289227
21 (A1)--V 0.722401 0.991749
22 (B1)--V 0.790724 0.998655
23 (A2)--V 0.857417 1.008690
24 (A1)--V 0.870552 1.120799
25 (A1)--V 1.104806 2.216570
26 (B2)--V 1.195013 2.297810
27 (B1)--V 1.198964 2.962009
28 (A1)--V 1.285029 2.774064
29 (B2)--V 1.812698 2.580804
30 (A2)--V 1.825758 2.243659
31 (B1)--V 1.938380 2.362770
32 (A1)--V 2.056882 2.592458
33 (B2)--V 2.142758 2.725364
34 (A1)--V 2.260065 3.211300
35 (B2)--V 2.347730 3.773284
36 (A1)--V 2.405072 3.723517
37 (B1)--V 2.638592 3.459675
38 (A2)--V 2.701608 3.525319
39 (A1)--V 2.819574 3.602921
40 (A1)--V 3.142718 4.544129
41 (B2)--V 3.467249 4.830285
Total kinetic energy from orbitals= 5.714628605543D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 2.107040 -1.053195 -1.053844
2 Atom -0.011314 0.029130 -0.017816
3 Atom -0.011314 0.029130 -0.017816
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.092731
3 Atom 0.000000 0.000000 0.092731
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.0538 -40.644 -14.503 -13.558 0.0000 0.0000 1.0000
1 N(14) Bbb -1.0532 -40.619 -14.494 -13.549 0.0000 1.0000 0.0000
Bcc 2.1070 81.264 28.997 27.107 1.0000 0.0000 0.0000
Baa -0.0900 -48.019 -17.134 -16.017 0.0000 0.6143 0.7891
2 H(1) Bbb -0.0113 -6.037 -2.154 -2.014 1.0000 0.0000 0.0000
Bcc 0.1013 54.056 19.288 18.031 0.0000 0.7891 -0.6143
Baa -0.0900 -48.019 -17.134 -16.017 0.0000 -0.6143 0.7891
3 H(1) Bbb -0.0113 -6.037 -2.154 -2.014 1.0000 0.0000 0.0000
Bcc 0.1013 54.056 19.288 18.031 0.0000 0.7891 0.6143
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 16:14:43 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2N1(2)\LOOS\05-Apr
-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp
rint\\G2\\0,2\N\H,1,1.03128471\H,1,1.03128471,2,101.91770685\\Version=
ES64L-G09RevD.01\State=2-B1\HF=-55.5702463\MP2=-55.7310637\MP3=-55.747
4008\PUHF=-55.5702463\PMP2-0=-55.7310637\MP4SDQ=-55.7494632\CCSD=-55.7
500684\CCSD(T)=-55.7541114\RMSD=8.658e-09\PG=C02V [C2(N1),SGV(H2)]\\@
0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS.
0 WILL ROGERS
Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 16:14:43 2019.
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