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srDFT_G2/G09/Large_core/Molecules/avtz/NO.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=NO.inp
Output=NO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-131653.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 131654.
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
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
N
O 1 r
Variables:
r 1.15123
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= 14 16
AtmWgt= 14.0030740 15.9949146
NucSpn= 2 0
AtZEff= 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000
NMagM= 0.4037610 0.0000000
AtZNuc= 7.0000000 8.0000000
Leave Link 101 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 1.1
(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 8 0 0.000000 0.000000 1.151227
---------------------------------------------------------------------
Stoichiometry NO(2)
Framework group C*V[C*(NO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.613988
2 8 0 0.000000 0.000000 0.537239
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829
Leave Link 202 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 60 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229
0.1142000000D+05 0.5345638595D-03
0.1712000000D+04 0.4134356596D-02
0.3893000000D+03 0.2123353578D-01
0.1100000000D+03 0.8250062241D-01
0.3557000000D+02 0.2381388709D+00
0.1254000000D+02 0.4425515469D+00
0.4644000000D+01 0.3537574220D+00
Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229
0.3893000000D+03 -0.4898673501D-04
0.1100000000D+03 -0.1195273230D-02
0.3557000000D+02 -0.1034907144D-01
0.1254000000D+02 -0.6486801896D-01
0.4644000000D+01 -0.1715524774D+00
0.5118000000D+00 0.1072895678D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229
0.1293000000D+01 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229
0.1787000000D+00 0.1000000000D+01
Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -1.160268957229
0.5760000000D-01 0.1000000000D+01
Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -1.160268957229
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -1.160268957229
0.5550000000D+00 0.1000000000D+01
Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -1.160268957229
0.1725000000D+00 0.1000000000D+01
Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -1.160268957229
0.4910000000D-01 0.1000000000D+01
Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -1.160268957229
0.1654000000D+01 0.1000000000D+01
Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -1.160268957229
0.4690000000D+00 0.1000000000D+01
Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -1.160268957229
0.1510000000D+00 0.1000000000D+01
Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -1.160268957229
0.1093000000D+01 0.1000000000D+01
Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -1.160268957229
0.3640000000D+00 0.1000000000D+01
Atom O2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 1.015235337575
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 1.015235337575
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 1.015235337575
0.1752000000D+01 0.1000000000D+01
Atom O2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.015235337575
0.2384000000D+00 0.1000000000D+01
Atom O2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.015235337575
0.7376000000D-01 0.1000000000D+01
Atom O2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 1.015235337575
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 1.015235337575
0.7156000000D+00 0.1000000000D+01
Atom O2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 1.015235337575
0.2140000000D+00 0.1000000000D+01
Atom O2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 1.015235337575
0.5974000000D-01 0.1000000000D+01
Atom O2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 1.015235337575
0.2314000000D+01 0.1000000000D+01
Atom O2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 1.015235337575
0.6450000000D+00 0.1000000000D+01
Atom O2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 1.015235337575
0.2140000000D+00 0.1000000000D+01
Atom O2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 1.015235337575
0.1428000000D+01 0.1000000000D+01
Atom O2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 1.015235337575
0.5000000000D+00 0.1000000000D+01
There are 48 symmetry adapted cartesian basis functions of A1 symmetry.
There are 10 symmetry adapted cartesian basis functions of A2 symmetry.
There are 26 symmetry adapted cartesian basis functions of B1 symmetry.
There are 26 symmetry adapted cartesian basis functions of B2 symmetry.
There are 38 symmetry adapted basis functions of A1 symmetry.
There are 10 symmetry adapted basis functions of A2 symmetry.
There are 22 symmetry adapted basis functions of B1 symmetry.
There are 22 symmetry adapted basis functions of B2 symmetry.
92 basis functions, 144 primitive gaussians, 110 cartesian basis functions
8 alpha electrons 7 beta electrons
nuclear repulsion energy 25.7411581001 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= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 92 RedAO= T EigKep= 5.82D-04 NBF= 38 10 22 22
NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 22 22
Leave Link 302 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 4.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 08:38:02 2019, MaxMem= 13421772800 cpu: 3.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.91D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -129.254734615566
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG)
(SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG)
(PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI)
(PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI)
(SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI)
(PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (SG)
Leave Link 401 at Fri Apr 5 08:38:02 2019, MaxMem= 13421772800 cpu: 4.7
(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=11561144.
IVT= 58370 IEndB= 58370 NGot= 13421772800 MDV= 13417026405
LenX= 13417026405 LenY= 13417013864
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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -129.255698852059
DIIS: error= 3.91D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -129.255698852059 IErMin= 1 ErrMin= 3.91D-02
ErrMax= 3.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 1.67D-01
IDIUse=3 WtCom= 6.09D-01 WtEn= 3.91D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.179 Goal= None Shift= 0.000
GapD= 0.179 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.27D-03 MaxDP=6.04D-02 OVMax= 7.91D-02
Cycle 2 Pass 1 IDiag 1:
E= -129.271203604816 Delta-E= -0.015504752757 Rises=F Damp=T
DIIS: error= 2.16D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -129.271203604816 IErMin= 2 ErrMin= 2.16D-02
ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 1.67D-01
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: -0.786D+00 0.179D+01
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=2.24D-03 MaxDP=8.22D-02 DE=-1.55D-02 OVMax= 1.31D-01
Cycle 3 Pass 1 IDiag 1:
E= -129.283144206474 Delta-E= -0.011940601658 Rises=F Damp=F
DIIS: error= 1.52D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -129.283144206474 IErMin= 3 ErrMin= 1.52D-02
ErrMax= 1.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-03 BMatP= 4.54D-02
IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01
Coeff-Com: -0.586D+00 0.110D+01 0.487D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.497D+00 0.932D+00 0.565D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=1.75D-03 MaxDP=7.15D-02 DE=-1.19D-02 OVMax= 9.42D-02
Cycle 4 Pass 1 IDiag 1:
E= -129.289954950471 Delta-E= -0.006810743997 Rises=F Damp=F
DIIS: error= 1.80D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -129.289954950471 IErMin= 4 ErrMin= 1.80D-03
ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 6.07D-03
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02
Coeff-Com: -0.181D+00 0.336D+00 0.148D+00 0.696D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.178D+00 0.330D+00 0.146D+00 0.702D+00
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=3.07D-04 MaxDP=1.07D-02 DE=-6.81D-03 OVMax= 1.40D-02
Cycle 5 Pass 1 IDiag 1:
E= -129.290255825350 Delta-E= -0.000300874880 Rises=F Damp=F
DIIS: error= 2.12D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -129.290255825350 IErMin= 4 ErrMin= 1.80D-03
ErrMax= 2.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 1.26D-04
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02
Coeff-Com: -0.882D-01 0.164D+00-0.211D-01 0.222D+00 0.723D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.863D-01 0.161D+00-0.207D-01 0.217D+00 0.729D+00
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=1.16D-04 MaxDP=4.75D-03 DE=-3.01D-04 OVMax= 4.82D-03
Cycle 6 Pass 1 IDiag 1:
E= -129.290372422370 Delta-E= -0.000116597020 Rises=F Damp=F
DIIS: error= 1.45D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -129.290372422370 IErMin= 6 ErrMin= 1.45D-03
ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-05 BMatP= 1.26D-04
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02
Coeff-Com: 0.200D-01-0.349D-01-0.947D-01-0.424D-01-0.320D+00 0.147D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.197D-01-0.344D-01-0.933D-01-0.418D-01-0.315D+00 0.147D+01
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=2.07D-04 MaxDP=8.28D-03 DE=-1.17D-04 OVMax= 1.20D-02
Cycle 7 Pass 1 IDiag 1:
E= -129.290494023541 Delta-E= -0.000121601171 Rises=F Damp=F
DIIS: error= 6.31D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -129.290494023541 IErMin= 7 ErrMin= 6.31D-04
ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 4.61D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03
Coeff-Com: 0.399D-02-0.706D-02 0.137D-02 0.141D+00-0.355D+00 0.125D+00
Coeff-Com: 0.109D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.396D-02-0.701D-02 0.137D-02 0.140D+00-0.353D+00 0.124D+00
Coeff: 0.109D+01
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=5.30D-05 MaxDP=1.78D-03 DE=-1.22D-04 OVMax= 1.88D-03
Cycle 8 Pass 1 IDiag 1:
E= -129.290521229240 Delta-E= -0.000027205699 Rises=F Damp=F
DIIS: error= 4.25D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -129.290521229240 IErMin= 8 ErrMin= 4.25D-04
ErrMax= 4.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 1.05D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-03
Coeff-Com: -0.622D-02 0.117D-01-0.124D-01-0.328D-01 0.153D+00-0.103D+00
Coeff-Com: -0.119D+01 0.218D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.619D-02 0.117D-01-0.123D-01-0.326D-01 0.152D+00-0.102D+00
Coeff: -0.118D+01 0.217D+01
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=4.08D-05 MaxDP=1.33D-03 DE=-2.72D-05 OVMax= 2.39D-03
Cycle 9 Pass 1 IDiag 1:
E= -129.290538165303 Delta-E= -0.000016936063 Rises=F Damp=F
DIIS: error= 1.32D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -129.290538165303 IErMin= 9 ErrMin= 1.32D-04
ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.16D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
Coeff-Com: -0.268D-03 0.509D-03 0.565D-02-0.149D-01-0.241D-02 0.121D-01
Coeff-Com: 0.424D+00-0.132D+01 0.189D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.267D-03 0.508D-03 0.564D-02-0.149D-01-0.241D-02 0.121D-01
Coeff: 0.424D+00-0.132D+01 0.189D+01
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=2.25D-05 MaxDP=7.38D-04 DE=-1.69D-05 OVMax= 1.44D-03
Cycle 10 Pass 1 IDiag 1:
E= -129.290540126714 Delta-E= -0.000001961410 Rises=F Damp=F
DIIS: error= 4.23D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -129.290540126714 IErMin=10 ErrMin= 4.23D-05
ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-08 BMatP= 1.85D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.332D-03 0.589D-03 0.831D-03 0.384D-02-0.238D-02-0.167D-02
Coeff-Com: -0.144D-01 0.311D+00-0.694D+00 0.140D+01
Coeff: -0.332D-03 0.589D-03 0.831D-03 0.384D-02-0.238D-02-0.167D-02
Coeff: -0.144D-01 0.311D+00-0.694D+00 0.140D+01
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=4.39D-06 MaxDP=1.35D-04 DE=-1.96D-06 OVMax= 1.28D-04
Cycle 11 Pass 1 IDiag 1:
E= -129.290540218182 Delta-E= -0.000000091469 Rises=F Damp=F
DIIS: error= 4.30D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -129.290540218182 IErMin=11 ErrMin= 4.30D-06
ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-10 BMatP= 5.53D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.121D-04 0.597D-05 0.225D-03 0.256D-02-0.194D-02-0.650D-02
Coeff-Com: -0.150D-01 0.128D+00-0.254D+00 0.246D+00 0.901D+00
Coeff: -0.121D-04 0.597D-05 0.225D-03 0.256D-02-0.194D-02-0.650D-02
Coeff: -0.150D-01 0.128D+00-0.254D+00 0.246D+00 0.901D+00
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=1.63D-06 MaxDP=5.84D-05 DE=-9.15D-08 OVMax= 5.10D-05
Cycle 12 Pass 1 IDiag 1:
E= -129.290540220041 Delta-E= -0.000000001859 Rises=F Damp=F
DIIS: error= 2.62D-06 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -129.290540220041 IErMin=12 ErrMin= 2.62D-06
ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 8.24D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.694D-04-0.127D-03-0.938D-04 0.280D-03-0.103D-02 0.399D-03
Coeff-Com: 0.406D-02-0.181D-01 0.254D-01-0.710D-01 0.854D-01 0.975D+00
Coeff: 0.694D-04-0.127D-03-0.938D-04 0.280D-03-0.103D-02 0.399D-03
Coeff: 0.406D-02-0.181D-01 0.254D-01-0.710D-01 0.854D-01 0.975D+00
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=3.53D-07 MaxDP=1.13D-05 DE=-1.86D-09 OVMax= 2.11D-05
Cycle 13 Pass 1 IDiag 1:
E= -129.290540220440 Delta-E= -0.000000000399 Rises=F Damp=F
DIIS: error= 7.71D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -129.290540220440 IErMin=13 ErrMin= 7.71D-07
ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 1.33D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.110D-04 0.217D-04-0.309D-04-0.158D-03 0.282D-03 0.565D-03
Coeff-Com: -0.166D-02-0.543D-02 0.143D-01-0.974D-02-0.832D-01 0.371D-01
Coeff-Com: 0.105D+01
Coeff: -0.110D-04 0.217D-04-0.309D-04-0.158D-03 0.282D-03 0.565D-03
Coeff: -0.166D-02-0.543D-02 0.143D-01-0.974D-02-0.832D-01 0.371D-01
Coeff: 0.105D+01
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=1.20D-07 MaxDP=3.18D-06 DE=-3.99D-10 OVMax= 5.99D-06
Cycle 14 Pass 1 IDiag 1:
E= -129.290540220505 Delta-E= -0.000000000065 Rises=F Damp=F
DIIS: error= 5.30D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -129.290540220505 IErMin=14 ErrMin= 5.30D-08
ErrMax= 5.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-14 BMatP= 1.99D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.128D-05 0.225D-05 0.416D-05 0.178D-04-0.252D-04-0.688D-04
Coeff-Com: 0.100D-03 0.116D-02-0.259D-02 0.363D-02 0.352D-02-0.219D-01
Coeff-Com: -0.778D-01 0.109D+01
Coeff: -0.128D-05 0.225D-05 0.416D-05 0.178D-04-0.252D-04-0.688D-04
Coeff: 0.100D-03 0.116D-02-0.259D-02 0.363D-02 0.352D-02-0.219D-01
Coeff: -0.778D-01 0.109D+01
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=5.33D-09 MaxDP=1.78D-07 DE=-6.54D-11 OVMax= 3.48D-07
SCF Done: E(ROHF) = -129.290540221 A.U. after 14 cycles
NFock= 14 Conv=0.53D-08 -V/T= 2.0020
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.290378882961D+02 PE=-3.567266079452D+02 EE= 7.265702132855D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 08:38:03 2019, MaxMem= 13421772800 cpu: 24.2
(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
ExpMin= 4.91D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.86D-04
Largest core mixing into a valence orbital is 3.27D-05
Largest valence mixing into a core orbital is 2.10D-04
Largest core mixing into a valence orbital is 4.35D-05
Range of M.O.s used for correlation: 3 92
NBasis= 92 NAE= 8 NBE= 7 NFC= 2 NFV= 0
NROrb= 90 NOA= 6 NOB= 5 NVA= 84 NVB= 85
**** Warning!!: The largest alpha MO coefficient is 0.16361953D+02
**** Warning!!: The largest beta MO coefficient is 0.16357726D+02
Singles contribution to E2= -0.4687895264D-02
Leave Link 801 at Fri Apr 5 08:38:03 2019, MaxMem= 13421772800 cpu: 8.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 6 LenV= 13421362541
LASXX= 527923 LTotXX= 527923 LenRXX= 527923
LTotAB= 552058 MaxLAS= 3296700 LenRXY= 3296700
NonZer= 3455460 LenScr= 5767168 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 9591791
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 13421362541
LASXX= 444816 LTotXX= 444816 LenRXX= 2747250
LTotAB= 404410 MaxLAS= 2747250 LenRXY= 404410
NonZer= 2879550 LenScr= 4718592 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 7870252
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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 = 0.1389665561D-01 E2= -0.5433029604D-01
alpha-beta T2 = 0.8323969336D-01 E2= -0.3046120780D+00
beta-beta T2 = 0.1757445761D-01 E2= -0.5396121767D-01
ANorm= 0.1056962877D+01
E2 = -0.4175914870D+00 EUMP2 = -0.12970813170746D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.12929054022D+03 E(PMP2)= -0.12970813171D+03
Leave Link 804 at Fri Apr 5 08:38:06 2019, MaxMem= 13421772800 cpu: 66.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 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=11504248.
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= 4278 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= 86
NAB= 30 NAA= 15 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
MP4(R+Q)= -0.33400554D-03
Maximum subspace dimension= 5
Norm of the A-vectors is 8.5310196D-02 conv= 1.00D-05.
RLE energy= -0.4081686412
E3= 0.98793654D-02 EROMP3= -0.12969825234D+03
E4(SDQ)= -0.11299582D-01 ROMP4(SDQ)= -0.12970955192D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.40794623 E(Corr)= -129.69848645
NORM(A)= 0.10535390D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 4.3319594D-01 conv= 1.00D-05.
RLE energy= -0.4057160939
DE(Corr)= -0.39767584 E(CORR)= -129.68821606 Delta= 1.03D-02
NORM(A)= 0.10526350D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.2511171D-01 conv= 1.00D-05.
RLE energy= -0.4110293163
DE(Corr)= -0.40189332 E(CORR)= -129.69243354 Delta=-4.22D-03
NORM(A)= 0.10553695D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.1575007D-01 conv= 1.00D-05.
RLE energy= -0.4161751354
DE(Corr)= -0.40625260 E(CORR)= -129.69679282 Delta=-4.36D-03
NORM(A)= 0.10642162D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 5.9885060D-02 conv= 1.00D-05.
RLE energy= -0.4159700542
DE(Corr)= -0.41782831 E(CORR)= -129.70836853 Delta=-1.16D-02
NORM(A)= 0.10634536D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.2316101D-02 conv= 1.00D-05.
RLE energy= -0.4157667818
DE(Corr)= -0.41609183 E(CORR)= -129.70663205 Delta= 1.74D-03
NORM(A)= 0.10633070D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.2539243D-03 conv= 1.00D-05.
RLE energy= -0.4157201461
DE(Corr)= -0.41572649 E(CORR)= -129.70626671 Delta= 3.65D-04
NORM(A)= 0.10633409D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.0760617D-03 conv= 1.00D-05.
RLE energy= -0.4157385724
DE(Corr)= -0.41574717 E(CORR)= -129.70628739 Delta=-2.07D-05
NORM(A)= 0.10633438D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 4.0754988D-04 conv= 1.00D-05.
RLE energy= -0.4157359572
DE(Corr)= -0.41573090 E(CORR)= -129.70627112 Delta= 1.63D-05
NORM(A)= 0.10633471D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.5445004D-04 conv= 1.00D-05.
RLE energy= -0.4157358434
DE(Corr)= -0.41573589 E(CORR)= -129.70627611 Delta=-4.99D-06
NORM(A)= 0.10633451D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 6.4962955D-05 conv= 1.00D-05.
RLE energy= -0.4157352854
DE(Corr)= -0.41573478 E(CORR)= -129.70627500 Delta= 1.11D-06
NORM(A)= 0.10633455D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.8265891D-05 conv= 1.00D-05.
RLE energy= -0.4157354549
DE(Corr)= -0.41573551 E(CORR)= -129.70627573 Delta=-7.28D-07
NORM(A)= 0.10633455D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.2844984D-05 conv= 1.00D-05.
RLE energy= -0.4157355061
DE(Corr)= -0.41573538 E(CORR)= -129.70627560 Delta= 1.28D-07
NORM(A)= 0.10633458D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 6.4793315D-06 conv= 1.00D-05.
RLE energy= -0.4157355269
DE(Corr)= -0.41573551 E(CORR)= -129.70627573 Delta=-1.29D-07
NORM(A)= 0.10633459D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.2571995D-06 conv= 1.00D-05.
RLE energy= -0.4157355523
DE(Corr)= -0.41573553 E(CORR)= -129.70627575 Delta=-2.38D-08
NORM(A)= 0.10633460D+01
CI/CC converged in 15 iterations to DelEn=-2.38D-08 Conv= 1.00D-07 ErrA1= 3.26D-06 Conv= 1.00D-05
Largest amplitude= 7.65D-02
Time for triples= 10560.58 seconds.
T4(CCSD)= -0.21478191D-01
T5(CCSD)= 0.15213659D-02
CCSD(T)= -0.12972623258D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 08:46:10 2019, MaxMem= 13421772800 cpu: 11155.6
(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 (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A)
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (?A) (?A) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (?A) (?A) (?B) (?B)
(?B) (?A) (?A) (SG) (SG) (PI) (PI) (?C) (PHI)
(PHI) (?C) (?C) (PI) (PI) (?D) (?D) (?D) (SG)
(PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI)
(PI) (?E) (?E) (PI) (PI) (?E) (SG) (PI) (PI) (SG)
(PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (?F) (?F)
(?F) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI)
(DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI)
(SG) (SG) (SG) (SG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -20.70333 -15.73829 -1.61558 -0.96570 -0.77787
Alpha occ. eigenvalues -- -0.70250 -0.65894 -0.41292
Alpha virt. eigenvalues -- 0.06928 0.08477 0.11790 0.12484 0.13672
Alpha virt. eigenvalues -- 0.18546 0.19397 0.20448 0.31737 0.43482
Alpha virt. eigenvalues -- 0.43489 0.50444 0.54713 0.55262 0.63309
Alpha virt. eigenvalues -- 0.66714 0.68293 0.69186 0.74325 0.74338
Alpha virt. eigenvalues -- 0.82494 0.85133 0.87837 1.04531 1.18385
Alpha virt. eigenvalues -- 1.19738 1.40695 1.44943 1.44944 1.45459
Alpha virt. eigenvalues -- 1.45545 1.58269 1.59037 1.64869 1.64889
Alpha virt. eigenvalues -- 1.68489 1.90895 1.93957 1.93981 2.14918
Alpha virt. eigenvalues -- 2.14918 2.19706 2.19717 2.43145 2.50797
Alpha virt. eigenvalues -- 2.50797 2.68008 2.68054 2.69936 2.71867
Alpha virt. eigenvalues -- 2.76187 3.31103 3.71208 3.72894 4.22287
Alpha virt. eigenvalues -- 4.55970 4.56644 4.78889 4.78889 4.81211
Alpha virt. eigenvalues -- 4.81212 5.02582 5.02647 5.03184 5.04287
Alpha virt. eigenvalues -- 5.04545 5.08765 5.57841 5.68381 5.69051
Alpha virt. eigenvalues -- 6.44152 6.44152 6.76272 6.76272 7.00855
Alpha virt. eigenvalues -- 7.00860 7.35914 7.36741 7.45564 7.46527
Alpha virt. eigenvalues -- 7.47126 7.76759 13.18105 15.58345
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.70333 -15.73829 -1.61558 -0.96570 -0.77787
1 1 N 1S 0.00026 0.97814 -0.12019 -0.15079 -0.08743
2 2S 0.00139 -0.00876 0.27347 0.39655 0.24405
3 3S -0.00007 0.04189 0.07222 0.10871 0.06710
4 4S -0.00187 0.00054 0.07324 0.28701 0.34893
5 5S 0.00022 -0.00036 0.01533 0.01971 0.03255
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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O O O V V
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V V V V V
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V V V V V
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V V V V V
Eigenvalues -- 0.54713 0.55262 0.63309 0.66714 0.68293
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V V V V V
Eigenvalues -- 0.69186 0.74325 0.74338 0.82494 0.85133
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V V V V V
Eigenvalues -- 0.87837 1.04531 1.18385 1.19738 1.40695
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11 7PZ 1.16268 0.78844 0.00000 0.00000 -0.30780
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V V V V V
Eigenvalues -- 1.44943 1.44944 1.45459 1.45545 1.58269
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V V V V V
Eigenvalues -- 1.59037 1.64869 1.64889 1.68489 1.90895
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V V V V V
Eigenvalues -- 1.93957 1.93981 2.14918 2.14918 2.19706
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12 8PX -4.22823 0.00000 0.00000 -0.00962 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 1.14758
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
V V V V V
Eigenvalues -- 2.19717 2.43145 2.50797 2.50797 2.68008
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5 5S 0.04943 -1.51704 0.00000 0.00000 -0.05520
6 6PX 0.00000 0.00000 0.11668 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.12462 0.00000
8 6PZ 0.00273 -0.21251 0.00000 0.00000 -0.02458
9 7PX 0.00000 0.00000 -0.68951 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.67943 0.00000
11 7PZ 0.02314 -0.96695 0.00000 0.00000 -0.08714
12 8PX 0.00000 0.00000 0.20227 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.26872 0.00000
14 8PZ 0.14986 -4.32653 0.00000 0.00000 -0.21494
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16 9PY 0.00000 0.00000 0.00000 -0.21198 0.00000
17 9PZ 0.00960 -0.43693 0.00000 0.00000 -0.01549
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21 10D+2 -0.01011 0.00005 0.00000 0.00000 -0.00531
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25 11D-1 0.00000 0.00000 0.00000 0.50202 0.00000
26 11D+2 -0.02085 -0.00908 0.00000 0.00000 1.10306
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.03853 -0.96476 0.00000 0.00000 -0.06936
29 12D+1 0.00000 0.00000 0.21989 0.00000 0.00000
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31 12D+2 0.35406 -0.00030 0.00000 0.00000 0.31789
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 2.68054 2.69936 2.71867 2.76187 3.31103
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V V V V V
Eigenvalues -- 3.71208 3.72894 4.22287 4.55970 4.56644
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V V V V V
Eigenvalues -- 4.78889 4.78889 4.81211 4.81212 5.02582
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6 6PX 0.00000 0.01194 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.01051 0.00000 0.49925
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13 8PY -0.02793 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 -0.29572 0.00000
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73 11D-2 0.00000 0.00000 0.00000 -0.11360 0.00000
74 12D 0 0.00000 0.00000 -0.01059 0.00000 -0.56999
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76 12D-1 -0.02109 0.00000 0.00000 0.00000 0.00000
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81 13F-1 -0.00170 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 5.02647 5.03184 5.04287 5.04545 5.08765
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V V V V V
Eigenvalues -- 5.57841 5.68381 5.69051 6.44152 6.44152
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V V V V V
Eigenvalues -- 6.76272 6.76272 7.00855 7.00860 7.35914
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5 5S 0.00000 -0.00987 0.00000 -0.00165 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.07751
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.00241 0.00000 -0.00311 0.00000
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56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 -0.01037 0.00000 -0.92981 0.00000 0.00000
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77 12D+2 0.00000 0.41578 0.00000 0.24491 0.00000
78 12D-2 0.41583 0.00000 0.24488 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 7.36741 7.45564 7.46527 7.47126 7.76759
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6 6PX 0.00000 -0.22558 0.00000 0.00000 0.00000
7 6PY 0.08415 0.00000 -0.22263 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.35753 0.32742
9 7PX 0.00000 1.11069 0.00000 0.00000 0.00000
10 7PY -0.60453 0.00000 1.09470 0.00000 0.00000
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13 8PY -1.36969 0.00000 0.25535 0.00000 0.00000
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15 9PX 0.00000 -0.11987 0.00000 0.00000 0.00000
16 9PY 0.01072 0.00000 -0.11973 0.00000 0.00000
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25 11D-1 -0.78673 0.00000 1.05204 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00416 0.00275
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.06073 0.00000 0.00000 0.00000
30 12D-1 -0.60298 0.00000 0.04324 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00225 0.00020
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V
Eigenvalues -- 13.18105 15.58345
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11 7PZ -5.02589 -3.66424
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14 8PZ -3.61940 -1.04346
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17 9PZ -0.62572 0.06313
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21 10D+2 0.00043 0.00011
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43 14F+2 -0.00006 -0.00008
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45 14F+3 0.00000 0.00000
46 14F-3 0.00000 0.00000
47 2 O 1S -0.67836 1.72056
48 2S -2.79987 6.72767
49 3S 0.35534 -2.57092
50 4S 13.48077 -0.12834
51 5S 7.29265 -0.98392
52 6PX 0.00000 0.00000
53 6PY 0.00000 0.00000
54 6PZ 0.56805 0.54425
55 7PX 0.00000 0.00000
56 7PY 0.00000 0.00000
57 7PZ -2.38401 -4.05635
58 8PX 0.00000 0.00000
59 8PY 0.00000 0.00000
60 8PZ -10.38028 1.46677
61 9PX 0.00000 0.00000
62 9PY 0.00000 0.00000
63 9PZ -1.53306 0.34111
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Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.00159
2 2S -0.12257 0.29167
3 3S 0.01003 0.07887 0.02329
4 4S -0.08206 0.21899 0.05993 0.20950
5 5S -0.00801 0.01996 0.00542 0.01814 0.00168
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8 6PZ 0.01534 -0.04151 -0.01160 -0.08775 -0.00714
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S -0.00014 -0.00367 -0.00132 -0.01385 0.00038
50 4S 0.02646 -0.07194 -0.02017 -0.06497 -0.00178
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60 8PZ -0.00180 0.00494 0.00137 0.03290 0.00357
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38 13F+3 0.00021 0.00000 0.00000 0.00029 0.00000
39 13F-3 0.00000 0.00017 0.00000 0.00000 0.00023
40 14F 0 0.00000 0.00000 -0.00125 0.00000 0.00000
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46 14F-3 0.00000 0.00020 0.00000 0.00000 0.00026
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50 4S 0.00000 0.00000 0.01042 0.00000 0.00000
51 5S 0.00000 0.00000 -0.00521 0.00000 0.00000
52 6PX 0.05111 0.00000 0.00000 0.06884 0.00000
53 6PY 0.00000 0.05220 0.00000 0.00000 0.06777
54 6PZ 0.00000 0.00000 -0.06499 0.00000 0.00000
55 7PX 0.06635 0.00000 0.00000 0.08937 0.00000
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57 7PZ 0.00000 0.00000 -0.08075 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00003 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00721 0.00000 0.00000
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71 11D-1 0.00000 -0.00431 0.00000 0.00000 -0.00559
72 11D+2 0.00000 0.00000 0.00008 0.00000 0.00000
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74 12D 0 0.00000 0.00000 -0.00025 0.00000 0.00000
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77 12D+2 0.00000 0.00000 -0.00021 0.00000 0.00000
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Full Mulliken population analysis:
1 2 3 4 5
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 9PX 0.00043
62 9PY 0.00000 0.00509
63 9PZ 0.00000 0.00000 0.00032
64 10D 0 0.00000 0.00000 0.00000 0.00070
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00030
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D 0 0.00000 0.00000 0.00000 0.00062 0.00000
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00042
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00007
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 10D-1 0.00025
67 10D+2 0.00000 0.00000
68 10D-2 0.00000 0.00000 0.00000
69 11D 0 0.00000 0.00000 0.00000 0.00214
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00224
71 11D-1 0.00033 0.00000 0.00000 0.00000 0.00000
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 12D 0 0.00000 0.00000 0.00000 -0.00010 0.00000
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00086
76 12D-1 0.00004 0.00000 0.00000 0.00000 0.00000
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 11D-1 0.00163
72 11D+2 0.00000 0.00000
73 11D-2 0.00000 0.00000 0.00000
74 12D 0 0.00000 0.00000 0.00000 0.00024
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00092
76 12D-1 0.00048 0.00000 0.00000 0.00000 0.00000
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 12D-1 0.00039
77 12D+2 0.00000 0.00001
78 12D-2 0.00000 0.00000 0.00000
79 13F 0 0.00000 0.00000 0.00000 0.00017
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00009
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
86 14F 0 0.00000 0.00000 0.00000 0.00002 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00003
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 13F-1 0.00010
82 13F+2 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 14F-1 0.00003 0.00000 0.00000 0.00000 0.00000
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 14F 0 0.00001
87 14F+1 0.00000 0.00003
88 14F-1 0.00000 0.00000 0.00003
89 14F+2 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
91 92
91 14F+3 0.00000
92 14F-3 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.96473 0.98236 0.98236 0.00000
2 2S 1.01925 0.50963 0.50963 0.00000
3 3S 0.23714 0.11857 0.11857 0.00000
4 4S 0.66063 0.33031 0.33031 0.00000
5 5S 0.04803 0.02402 0.02402 0.00000
6 6PX 0.15357 0.07678 0.07678 0.00000
7 6PY 0.35274 0.28931 0.06343 0.22589
8 6PZ 0.35416 0.17708 0.17708 0.00000
9 7PX 0.32109 0.16054 0.16054 0.00000
10 7PY 0.59834 0.46942 0.12892 0.34050
11 7PZ 0.56873 0.28437 0.28437 0.00000
12 8PX 0.14472 0.07236 0.07236 0.00000
13 8PY 0.25315 0.21008 0.04308 0.16700
14 8PZ 0.06971 0.03486 0.03486 0.00000
15 9PX 0.00106 0.00053 0.00053 0.00000
16 9PY 0.00599 0.00776 -0.00177 0.00953
17 9PZ -0.00149 -0.00075 -0.00075 0.00000
18 10D 0 0.00931 0.00466 0.00466 0.00000
19 10D+1 0.00482 0.00241 0.00241 0.00000
20 10D-1 0.00456 0.00244 0.00212 0.00032
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01405 0.00703 0.00703 0.00000
24 11D+1 0.02876 0.01438 0.01438 0.00000
25 11D-1 0.02953 0.01802 0.01151 0.00651
26 11D+2 0.00001 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00850 -0.00425 -0.00425 0.00000
29 12D+1 -0.00219 -0.00110 -0.00110 0.00000
30 12D-1 -0.00237 0.00116 -0.00353 0.00470
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00287 0.00144 0.00144 0.00000
34 13F+1 0.00261 0.00131 0.00131 0.00000
35 13F-1 0.00324 0.00186 0.00138 0.00048
36 13F+2 0.00001 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00001 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00076 0.00038 0.00038 0.00000
41 14F+1 0.00178 0.00089 0.00089 0.00000
42 14F-1 0.00428 0.00361 0.00067 0.00294
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00001 0.00000 0.00000 0.00000
46 14F-3 0.00001 0.00000 0.00000 0.00000
47 2 O 1S 1.96257 0.98129 0.98129 0.00000
48 2S 1.03036 0.51518 0.51518 0.00000
49 3S 0.24442 0.12221 0.12221 0.00000
50 4S 0.60472 0.30236 0.30236 0.00000
51 5S -0.01280 -0.00640 -0.00640 0.00000
52 6PX 0.32728 0.16364 0.16364 0.00000
53 6PY 0.48654 0.28877 0.19777 0.09100
54 6PZ 0.40207 0.20104 0.20104 0.00000
55 7PX 0.59672 0.29836 0.29836 0.00000
56 7PY 0.79698 0.45546 0.34152 0.11395
57 7PZ 0.66988 0.33494 0.33494 0.00000
58 8PX 0.37629 0.18815 0.18815 0.00000
59 8PY 0.42736 0.22870 0.19866 0.03005
60 8PZ 0.14867 0.07434 0.07434 0.00000
61 9PX 0.01148 0.00574 0.00574 0.00000
62 9PY 0.00971 0.00300 0.00671 -0.00371
63 9PZ -0.00675 -0.00338 -0.00338 0.00000
64 10D 0 0.00404 0.00202 0.00202 0.00000
65 10D+1 0.00173 0.00087 0.00087 0.00000
66 10D-1 0.00161 0.00101 0.00061 0.00040
67 10D+2 0.00000 0.00000 0.00000 0.00000
68 10D-2 0.00000 0.00000 0.00000 0.00000
69 11D 0 0.01391 0.00696 0.00696 0.00000
70 11D+1 0.01546 0.00773 0.00773 0.00000
71 11D-1 0.01563 0.01073 0.00489 0.00584
72 11D+2 0.00001 0.00000 0.00000 0.00000
73 11D-2 0.00000 0.00000 0.00000 0.00000
74 12D 0 -0.00255 -0.00128 -0.00128 0.00000
75 12D+1 0.01204 0.00602 0.00602 0.00000
76 12D-1 0.00913 0.00610 0.00302 0.00308
77 12D+2 0.00000 0.00000 0.00000 0.00000
78 12D-2 0.00000 0.00000 0.00000 0.00000
79 13F 0 0.00170 0.00085 0.00085 0.00000
80 13F+1 0.00110 0.00055 0.00055 0.00000
81 13F-1 0.00131 0.00082 0.00048 0.00034
82 13F+2 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000
86 14F 0 0.00033 0.00016 0.00016 0.00000
87 14F+1 0.00165 0.00083 0.00083 0.00000
88 14F-1 0.00223 0.00171 0.00052 0.00119
89 14F+2 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000
91 14F+3 0.00001 0.00000 0.00000 0.00000
92 14F-3 0.00001 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 N 6.615816 0.229309
2 O 0.229309 7.925565
Atomic-Atomic Spin Densities.
1 2
1 N 0.960043 -0.202180
2 O -0.202180 0.444318
Mulliken charges and spin densities:
1 2
1 N 0.154875 0.757862
2 O -0.154875 0.242138
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.154875 0.757862
2 O -0.154875 0.242138
Electronic spatial extent (au): <R**2>= 41.2481
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.2896 Tot= 0.2896
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.7189 YY= -10.7104 ZZ= -11.2851
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.8526 YY= -0.1389 ZZ= -0.7136
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4501 XYY= 0.0000
XXY= 0.0000 XXZ= 0.2876 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.6501 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7.5728 YYYY= -8.7736 ZZZZ= -30.7252 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7231 XXZZ= -5.9414 YYZZ= -6.9797
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.574115810010D+01 E-N=-3.567266092247D+02 KE= 1.290378882961D+02
Symmetry A1 KE= 1.184097647183D+02
Symmetry A2 KE= 3.684674434483D-36
Symmetry B1 KE= 3.924808212541D+00
Symmetry B2 KE= 6.703315365236D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.703334 29.195245
2 O -15.738294 22.137119
3 O -1.615580 2.811056
4 O -0.965697 2.811066
5 O -0.777873 2.250395
6 O -0.702501 2.137044
7 O -0.658944 1.962404
8 O -0.412920 2.429228
9 V 0.069279 1.348037
10 V 0.084773 0.162326
11 V 0.117904 0.235231
12 V 0.124836 0.200807
13 V 0.136722 0.560622
14 V 0.185464 0.241245
15 V 0.193967 0.276425
16 V 0.204477 0.615492
17 V 0.317368 0.613217
18 V 0.434817 0.514852
19 V 0.434892 0.514611
20 V 0.504442 0.866837
21 V 0.547133 0.694358
22 V 0.552622 0.740923
23 V 0.633092 1.842997
24 V 0.667141 1.220086
25 V 0.682931 1.253242
26 V 0.691860 1.024010
27 V 0.743246 0.821459
28 V 0.743376 0.823791
29 V 0.824937 1.310095
30 V 0.851334 1.546398
31 V 0.878365 2.683664
32 V 1.045310 2.675402
33 V 1.183846 2.016786
34 V 1.197376 2.068202
35 V 1.406948 2.294960
36 V 1.449435 1.574007
37 V 1.449436 1.574012
38 V 1.454595 1.940767
39 V 1.455452 1.946862
40 V 1.582688 1.955638
41 V 1.590373 1.958654
42 V 1.648686 1.815896
43 V 1.648887 1.804056
44 V 1.684889 2.325067
45 V 1.908947 2.937333
46 V 1.939575 2.433681
47 V 1.939810 2.422746
48 V 2.149182 2.288459
49 V 2.149182 2.288456
50 V 2.197063 2.708574
51 V 2.197170 2.708673
52 V 2.431448 3.272113
53 V 2.507965 2.985187
54 V 2.507973 2.993723
55 V 2.680079 2.970443
56 V 2.680538 2.955041
57 V 2.699357 4.432081
58 V 2.718674 4.487914
59 V 2.761871 4.534116
60 V 3.311031 6.266713
61 V 3.712077 7.412115
62 V 3.728941 7.358260
63 V 4.222868 7.630525
64 V 4.559701 8.286228
65 V 4.566440 8.242618
66 V 4.788891 5.595280
67 V 4.788891 5.595145
68 V 4.812109 5.900377
69 V 4.812124 5.897471
70 V 5.025816 8.535661
71 V 5.026472 6.670260
72 V 5.031835 6.729672
73 V 5.042866 6.793398
74 V 5.045447 6.790700
75 V 5.087645 8.657555
76 V 5.578412 8.714106
77 V 5.683815 7.661021
78 V 5.690509 7.632963
79 V 6.441521 7.459225
80 V 6.441521 7.459219
81 V 6.762720 7.845133
82 V 6.762723 7.845859
83 V 7.008551 9.658978
84 V 7.008596 9.659144
85 V 7.359137 9.582956
86 V 7.367405 9.618878
87 V 7.455639 9.392499
88 V 7.465273 9.350365
89 V 7.471258 10.622909
90 V 7.767587 11.535226
91 V 13.181055 32.650979
92 V 15.583451 39.879146
Total kinetic energy from orbitals= 1.314671158059D+02
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 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -1.021834 2.021372 -0.999538
2 Atom -0.664151 1.229896 -0.565745
--------------------------------------------------------
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 -1.0218 -39.410 -14.062 -13.146 1.0000 0.0000 0.0000
1 N(14) Bbb -0.9995 -38.550 -13.756 -12.859 0.0000 0.0000 1.0000
Bcc 2.0214 77.960 27.818 26.005 0.0000 1.0000 0.0000
Baa -0.6642 48.057 17.148 16.030 1.0000 0.0000 0.0000
2 O(17) Bbb -0.5657 40.937 14.607 13.655 0.0000 0.0000 1.0000
Bcc 1.2299 -88.994 -31.755 -29.685 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 08:46:11 2019, MaxMem= 13421772800 cpu: 9.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\N1O1(2)\LOOS\05-Apr-2
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\N\O,1,1.1512
2729\\Version=ES64L-G09RevD.01\HF=-129.2905402\MP2=-129.7081317\MP3=-1
29.6982523\PUHF=-129.2905402\PMP2-0=-129.7081317\MP4SDQ=-129.7095519\C
CSD=-129.7062758\CCSD(T)=-129.7262326\RMSD=5.325e-09\PG=C*V [C*(N1O1)]
\\@
DISAPPOINTMENT IS THE NURSE OF WISDOM.
SIR BOYLE ROCHE
Job cpu time: 0 days 3 hours 8 minutes 6.9 seconds.
File lengths (MBytes): RWF= 169 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 08:46:11 2019.
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