1419 lines
81 KiB
Plaintext
1419 lines
81 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=NH.inp
|
|
Output=NH.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7452.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7453.
|
|
|
|
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 16:13:02 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 3
|
|
N
|
|
H 1 RNH
|
|
Variables:
|
|
RNH 1.04473
|
|
|
|
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 1
|
|
AtmWgt= 14.0030740 1.0078250
|
|
NucSpn= 2 1
|
|
AtZEff= 0.0000000 0.0000000
|
|
NQMom= 2.0440000 0.0000000
|
|
NMagM= 0.4037610 2.7928460
|
|
AtZNuc= 7.0000000 1.0000000
|
|
Leave Link 101 at Fri Apr 5 16:13:02 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 7 0 0.000000 0.000000 0.000000
|
|
2 1 0 0.000000 0.000000 1.044733
|
|
---------------------------------------------------------------------
|
|
Stoichiometry HN(3)
|
|
Framework group C*V[C*(HN)]
|
|
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 0.130592
|
|
2 1 0 0.000000 0.000000 -0.914141
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012
|
|
Leave Link 202 at Fri Apr 5 16:13:03 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 32 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255
|
|
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 0.246782359255
|
|
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 0.246782359255
|
|
0.2248000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255
|
|
0.6124000000D-01 0.1000000000D+01
|
|
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.246782359255
|
|
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 0.246782359255
|
|
0.2185000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.246782359255
|
|
0.5611000000D-01 0.1000000000D+01
|
|
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.246782359255
|
|
0.8170000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.246782359255
|
|
0.2300000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.727476514787
|
|
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 0.000000000000 -1.727476514787
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.727476514787
|
|
0.2974000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.727476514787
|
|
0.7270000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.727476514787
|
|
0.1410000000D+00 0.1000000000D+01
|
|
There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 16 symmetry adapted basis functions of A1 symmetry.
|
|
There are 2 symmetry adapted basis functions of A2 symmetry.
|
|
There are 7 symmetry adapted basis functions of B1 symmetry.
|
|
There are 7 symmetry adapted basis functions of B2 symmetry.
|
|
32 basis functions, 54 primitive gaussians, 34 cartesian basis functions
|
|
5 alpha electrons 3 beta electrons
|
|
nuclear repulsion energy 3.5456343097 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 16:13:03 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.
|
|
NBasis= 32 RedAO= T EigKep= 6.42D-03 NBF= 16 2 7 7
|
|
NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
|
|
Leave Link 302 at Fri Apr 5 16:13:03 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 16:13:04 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= -54.8430490616604
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
|
|
(PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
|
The electronic state of the initial guess is 3-SG.
|
|
Leave Link 401 at Fri Apr 5 16:13:04 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=996614.
|
|
IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
|
|
LenX= 33452861 LenY= 33451264
|
|
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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -54.9558444106382
|
|
DIIS: error= 3.07D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -54.9558444106382 IErMin= 1 ErrMin= 3.07D-02
|
|
ErrMax= 3.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 1.93D-02
|
|
IDIUse=3 WtCom= 6.93D-01 WtEn= 3.07D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.191 Goal= None Shift= 0.000
|
|
GapD= 0.191 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=4.41D-03 MaxDP=4.40D-02 OVMax= 7.49D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -54.9587267017572 Delta-E= -0.002882291119 Rises=F Damp=T
|
|
DIIS: error= 1.61D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -54.9587267017572 IErMin= 2 ErrMin= 1.61D-02
|
|
ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.93D-02
|
|
IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01
|
|
Coeff-Com: -0.600D+00 0.160D+01
|
|
Coeff-En: 0.180D-01 0.982D+00
|
|
Coeff: -0.501D+00 0.150D+01
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=3.79D-03 MaxDP=5.83D-02 DE=-2.88D-03 OVMax= 1.09D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -54.9564511402586 Delta-E= 0.002275561499 Rises=F Damp=F
|
|
DIIS: error= 1.76D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 2 EnMin= -54.9587267017572 IErMin= 2 ErrMin= 1.61D-02
|
|
ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-03 BMatP= 5.33D-03
|
|
IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01
|
|
Coeff-Com: -0.557D+00 0.105D+01 0.508D+00
|
|
Coeff-En: 0.000D+00 0.618D+00 0.382D+00
|
|
Coeff: -0.459D+00 0.974D+00 0.486D+00
|
|
Gap= 0.162 Goal= None Shift= 0.000
|
|
RMSDP=2.65D-03 MaxDP=4.36D-02 DE= 2.28D-03 OVMax= 6.06D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -54.9636237430559 Delta-E= -0.007172602797 Rises=F Damp=F
|
|
DIIS: error= 4.79D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -54.9636237430559 IErMin= 4 ErrMin= 4.79D-03
|
|
ErrMax= 4.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 4.55D-03
|
|
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02
|
|
Coeff-Com: -0.314D+00 0.573D+00 0.122D+00 0.619D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.299D+00 0.546D+00 0.116D+00 0.637D+00
|
|
Gap= 0.158 Goal= None Shift= 0.000
|
|
RMSDP=5.65D-04 MaxDP=7.92D-03 DE=-7.17D-03 OVMax= 1.20D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -54.9641835627830 Delta-E= -0.000559819727 Rises=F Damp=F
|
|
DIIS: error= 3.08D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -54.9641835627830 IErMin= 5 ErrMin= 3.08D-03
|
|
ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 3.89D-04
|
|
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02
|
|
Coeff-Com: 0.392D-01-0.735D-01-0.124D+00-0.833D+00 0.199D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.380D-01-0.712D-01-0.121D+00-0.807D+00 0.196D+01
|
|
Gap= 0.156 Goal= None Shift= 0.000
|
|
RMSDP=8.42D-04 MaxDP=1.22D-02 DE=-5.60D-04 OVMax= 1.95D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -54.9644623042837 Delta-E= -0.000278741501 Rises=F Damp=F
|
|
DIIS: error= 4.45D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -54.9644623042837 IErMin= 6 ErrMin= 4.45D-04
|
|
ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 1.29D-04
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03
|
|
Coeff-Com: 0.369D-01-0.696D-01 0.164D-01 0.141D+00-0.312D+00 0.119D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.367D-01-0.693D-01 0.164D-01 0.140D+00-0.310D+00 0.119D+01
|
|
Gap= 0.156 Goal= None Shift= 0.000
|
|
RMSDP=7.70D-05 MaxDP=1.11D-03 DE=-2.79D-04 OVMax= 9.54D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -54.9644679150612 Delta-E= -0.000005610778 Rises=F Damp=F
|
|
DIIS: error= 3.24D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -54.9644679150612 IErMin= 7 ErrMin= 3.24D-04
|
|
ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 5.47D-06
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03
|
|
Coeff-Com: 0.110D-01-0.211D-01 0.492D-02 0.544D-01-0.512D-01 0.120D+00
|
|
Coeff-Com: 0.882D+00
|
|
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: 0.110D-01-0.211D-01 0.491D-02 0.543D-01-0.510D-01 0.120D+00
|
|
Coeff: 0.882D+00
|
|
Gap= 0.156 Goal= None Shift= 0.000
|
|
RMSDP=6.31D-05 MaxDP=1.03D-03 DE=-5.61D-06 OVMax= 1.40D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -54.9644713128740 Delta-E= -0.000003397813 Rises=F Damp=F
|
|
DIIS: error= 1.00D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -54.9644713128740 IErMin= 8 ErrMin= 1.00D-04
|
|
ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 1.85D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03
|
|
Coeff-Com: -0.132D-02 0.248D-02-0.352D-02-0.221D-01 0.620D-01-0.141D+00
|
|
Coeff-Com: -0.182D+00 0.129D+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: -0.132D-02 0.248D-02-0.352D-02-0.221D-01 0.620D-01-0.141D+00
|
|
Coeff: -0.182D+00 0.129D+01
|
|
Gap= 0.156 Goal= None Shift= 0.000
|
|
RMSDP=2.64D-05 MaxDP=3.83D-04 DE=-3.40D-06 OVMax= 6.04D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -54.9644716103125 Delta-E= -0.000000297439 Rises=F Damp=F
|
|
DIIS: error= 1.07D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -54.9644716103125 IErMin= 9 ErrMin= 1.07D-05
|
|
ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.53D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.632D-04 0.131D-03 0.650D-04 0.204D-02-0.817D-02 0.172D-01
|
|
Coeff-Com: -0.284D-01-0.235D-01 0.104D+01
|
|
Coeff: -0.632D-04 0.131D-03 0.650D-04 0.204D-02-0.817D-02 0.172D-01
|
|
Coeff: -0.284D-01-0.235D-01 0.104D+01
|
|
Gap= 0.156 Goal= None Shift= 0.000
|
|
RMSDP=2.14D-06 MaxDP=2.78D-05 DE=-2.97D-07 OVMax= 4.90D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -54.9644716131439 Delta-E= -0.000000002831 Rises=F Damp=F
|
|
DIIS: error= 6.66D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -54.9644716131439 IErMin=10 ErrMin= 6.66D-07
|
|
ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 1.54D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.234D-05 0.555D-05-0.514D-04-0.661D-03 0.172D-02-0.314D-02
|
|
Coeff-Com: 0.354D-02 0.253D-02-0.183D+00 0.118D+01
|
|
Coeff: -0.234D-05 0.555D-05-0.514D-04-0.661D-03 0.172D-02-0.314D-02
|
|
Coeff: 0.354D-02 0.253D-02-0.183D+00 0.118D+01
|
|
Gap= 0.156 Goal= None Shift= 0.000
|
|
RMSDP=2.07D-07 MaxDP=3.01D-06 DE=-2.83D-09 OVMax= 4.22D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -54.9644716131617 Delta-E= -0.000000000018 Rises=F Damp=F
|
|
DIIS: error= 3.60D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -54.9644716131617 IErMin=11 ErrMin= 3.60D-08
|
|
ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-14 BMatP= 8.34D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.370D-05-0.796D-05 0.116D-04 0.583D-04-0.229D-04-0.214D-04
|
|
Coeff-Com: 0.830D-03-0.104D-02-0.217D-01-0.749D-01 0.110D+01
|
|
Coeff: 0.370D-05-0.796D-05 0.116D-04 0.583D-04-0.229D-04-0.214D-04
|
|
Coeff: 0.830D-03-0.104D-02-0.217D-01-0.749D-01 0.110D+01
|
|
Gap= 0.156 Goal= None Shift= 0.000
|
|
RMSDP=1.64D-08 MaxDP=1.36D-07 DE=-1.78D-11 OVMax= 2.44D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -54.9644716131618 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 2.80D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -54.9644716131618 IErMin=12 ErrMin= 2.80D-08
|
|
ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 5.71D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.802D-06-0.142D-05 0.396D-06 0.142D-04-0.538D-04 0.121D-03
|
|
Coeff-Com: -0.169D-03-0.202D-03 0.108D-01-0.423D-01-0.880D-01 0.112D+01
|
|
Coeff: 0.802D-06-0.142D-05 0.396D-06 0.142D-04-0.538D-04 0.121D-03
|
|
Coeff: -0.169D-03-0.202D-03 0.108D-01-0.423D-01-0.880D-01 0.112D+01
|
|
Gap= 0.156 Goal= None Shift= 0.000
|
|
RMSDP=4.33D-09 MaxDP=4.10D-08 DE=-1.56D-13 OVMax= 8.95D-08
|
|
|
|
SCF Done: E(ROHF) = -54.9644716132 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.43D-08 -V/T= 2.0016
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.487454106446D+01 PE=-1.363932754528D+02 EE= 2.300862846554D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Fri Apr 5 16:13:04 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
Range of M.O.s used for correlation: 1 32
|
|
NBasis= 32 NAE= 5 NBE= 3 NFC= 0 NFV= 0
|
|
NROrb= 32 NOA= 5 NOB= 3 NVA= 27 NVB= 29
|
|
Singles contribution to E2= -0.4448310785D-02
|
|
Leave Link 801 at Fri Apr 5 16:13:04 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= 2 MOrb= 5 LenV= 33369321
|
|
LASXX= 19035 LTotXX= 19035 LenRXX= 19035
|
|
LTotAB= 22116 MaxLAS= 95200 LenRXY= 95200
|
|
NonZer= 102400 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 835131
|
|
MaxDsk= -1 SrtSym= F 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= 2 MOrb= 3 LenV= 33369321
|
|
LASXX= 12504 LTotXX= 12504 LenRXX= 57120
|
|
LTotAB= 10272 MaxLAS= 57120 LenRXY= 10272
|
|
NonZer= 61440 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 788288
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(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 = 0.7552964512D-02 E2= -0.2446921658D-01
|
|
alpha-beta T2 = 0.2693315816D-01 E2= -0.8794948971D-01
|
|
beta-beta T2 = 0.9723723647D-03 E2= -0.3204451217D-02
|
|
ANorm= 0.1018798416D+01
|
|
E2 = -0.1200714683D+00 EUMP2 = -0.55084543081449D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.54964471613D+02 E(PMP2)= -0.55084543081D+02
|
|
Leave Link 804 at Fri Apr 5 16:13:05 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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=963130.
|
|
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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
MP4(R+Q)= 0.19584686D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.5069686D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1180215497
|
|
E3= -0.17510669D-01 EROMP3= -0.55102053750D+02
|
|
E4(SDQ)= -0.23333074D-02 ROMP4(SDQ)= -0.55104387058D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.11798295 E(Corr)= -55.082454560
|
|
NORM(A)= 0.10180158D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.2099233D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1207928231
|
|
DE(Corr)= -0.13516217 E(CORR)= -55.099633781 Delta=-1.72D-02
|
|
NORM(A)= 0.10189495D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.0714815D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1265616035
|
|
DE(Corr)= -0.13574808 E(CORR)= -55.100219691 Delta=-5.86D-04
|
|
NORM(A)= 0.10212411D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 7.6299924D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1619903915
|
|
DE(Corr)= -0.13713178 E(CORR)= -55.101603397 Delta=-1.38D-03
|
|
NORM(A)= 0.10417580D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.1742806D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1417209617
|
|
DE(Corr)= -0.14537148 E(CORR)= -55.109843091 Delta=-8.24D-03
|
|
NORM(A)= 0.10287512D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 6.7744464D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1405216596
|
|
DE(Corr)= -0.14075762 E(CORR)= -55.105229236 Delta= 4.61D-03
|
|
NORM(A)= 0.10281515D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 6.7107777D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1405025685
|
|
DE(Corr)= -0.14050445 E(CORR)= -55.104976063 Delta= 2.53D-04
|
|
NORM(A)= 0.10281420D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 2.5808613D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1404944635
|
|
DE(Corr)= -0.14049999 E(CORR)= -55.104971602 Delta= 4.46D-06
|
|
NORM(A)= 0.10281340D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.0509010D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1404973753
|
|
DE(Corr)= -0.14049658 E(CORR)= -55.104968194 Delta= 3.41D-06
|
|
NORM(A)= 0.10281356D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 5.0309581D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1404975368
|
|
DE(Corr)= -0.14049745 E(CORR)= -55.104969066 Delta=-8.71D-07
|
|
NORM(A)= 0.10281358D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.8212856D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1404977490
|
|
DE(Corr)= -0.14049760 E(CORR)= -55.104969214 Delta=-1.49D-07
|
|
NORM(A)= 0.10281363D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 6.4151789D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1404977660
|
|
DE(Corr)= -0.14049775 E(CORR)= -55.104969365 Delta=-1.51D-07
|
|
NORM(A)= 0.10281363D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 2.6966294D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1404977873
|
|
DE(Corr)= -0.14049778 E(CORR)= -55.104969392 Delta=-2.71D-08
|
|
NORM(A)= 0.10281363D+01
|
|
CI/CC converged in 13 iterations to DelEn=-2.71D-08 Conv= 1.00D-07 ErrA1= 2.70D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.43D-02
|
|
Time for triples= 5.95 seconds.
|
|
T4(CCSD)= -0.26554949D-02
|
|
T5(CCSD)= 0.58651957D-04
|
|
CCSD(T)= -0.55107566235D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 16:13:35 2019, MaxMem= 33554432 cpu: 8.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
|
|
(PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
|
The electronic state is 3-SG.
|
|
Alpha occ. eigenvalues -- -15.64882 -1.15907 -0.58744 -0.53745 -0.53745
|
|
Alpha virt. eigenvalues -- 0.03582 0.15527 0.15527 0.15946 0.19877
|
|
Alpha virt. eigenvalues -- 0.28721 0.37346 0.37346 0.58486 0.65421
|
|
Alpha virt. eigenvalues -- 0.65421 0.69651 0.81710 0.81710 1.09245
|
|
Alpha virt. eigenvalues -- 1.11481 1.11481 1.30274 1.85812 1.85812
|
|
Alpha virt. eigenvalues -- 2.09922 2.31886 2.40117 2.40117 2.64849
|
|
Alpha virt. eigenvalues -- 2.64849 3.25040
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.64882 -1.15907 -0.58744 -0.53745 -0.53745
|
|
1 1 N 1S 0.99763 -0.20032 -0.08483 0.00000 0.00000
|
|
2 2S 0.01590 0.44354 0.19713 0.00000 0.00000
|
|
3 3S -0.00987 0.42709 0.35033 0.00000 0.00000
|
|
4 4S -0.00286 0.00933 0.09229 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.65806 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.65806
|
|
7 5PZ -0.00207 -0.11433 0.48337 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.45480 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.45480
|
|
10 6PZ 0.00297 -0.01887 0.27192 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.04548 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.04548
|
|
13 7PZ 0.00109 -0.00265 0.02081 0.00000 0.00000
|
|
14 8D 0 0.00058 0.01176 -0.02590 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.01667 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01667
|
|
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 -0.00057 -0.01490 -0.00239 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.02344 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02344
|
|
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 0.00028 0.27520 -0.34487 0.00000 0.00000
|
|
25 2S 0.00754 0.01425 -0.15400 0.00000 0.00000
|
|
26 3S 0.00066 0.00319 -0.01740 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.01814 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.01814
|
|
29 4PZ -0.00084 0.04014 -0.02469 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
32 5PZ 0.00311 -0.00940 -0.00151 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.03582 0.15527 0.15527 0.15946 0.19877
|
|
1 1 N 1S 0.02588 0.02042 0.00000 0.00000 0.06297
|
|
2 2S -0.05326 0.02456 0.00000 0.00000 -0.18660
|
|
3 3S -0.26598 -0.54123 0.00000 0.00000 0.09609
|
|
4 4S -1.56788 -1.68505 0.00000 0.00000 4.27437
|
|
5 5PX 0.00000 0.00000 0.00000 -0.15334 0.00000
|
|
6 5PY 0.00000 0.00000 -0.15334 0.00000 0.00000
|
|
7 5PZ 0.05501 -0.14837 0.00000 0.00000 0.11021
|
|
8 6PX 0.00000 0.00000 0.00000 -0.30537 0.00000
|
|
9 6PY 0.00000 0.00000 -0.30537 0.00000 0.00000
|
|
10 6PZ 0.19298 -0.01720 0.00000 0.00000 -0.46918
|
|
11 7PX 0.00000 0.00000 0.00000 1.25852 0.00000
|
|
12 7PY 0.00000 0.00000 1.25852 0.00000 0.00000
|
|
13 7PZ 0.43855 1.80853 0.00000 0.00000 -0.83946
|
|
14 8D 0 -0.00093 0.01972 0.00000 0.00000 0.00871
|
|
15 8D+1 0.00000 0.00000 0.00000 0.01849 0.00000
|
|
16 8D-1 0.00000 0.00000 0.01849 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 -0.03241 -0.10918 0.00000 0.00000 0.08793
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.08107 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.08107 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 0.01286 0.06912 0.00000 0.00000 -0.00555
|
|
25 2S 0.68468 1.61583 0.00000 0.00000 -2.03905
|
|
26 3S 1.96070 0.93878 0.00000 0.00000 -2.13276
|
|
27 4PX 0.00000 0.00000 0.00000 0.00841 0.00000
|
|
28 4PY 0.00000 0.00000 0.00841 0.00000 0.00000
|
|
29 4PZ -0.00510 0.02643 0.00000 0.00000 -0.04323
|
|
30 5PX 0.00000 0.00000 0.00000 -0.24874 0.00000
|
|
31 5PY 0.00000 0.00000 -0.24874 0.00000 0.00000
|
|
32 5PZ 0.20759 0.29775 0.00000 0.00000 -0.97508
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.28721 0.37346 0.37346 0.58486 0.65421
|
|
1 1 N 1S -0.00503 0.00000 0.00000 0.10814 0.00000
|
|
2 2S 0.03085 0.00000 0.00000 0.03355 0.00000
|
|
3 3S -0.13605 0.00000 0.00000 -3.90934 0.00000
|
|
4 4S 2.53414 0.00000 0.00000 -4.94479 0.00000
|
|
5 5PX 0.00000 -0.09507 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.09507 0.00000 0.00000
|
|
7 5PZ -0.24081 0.00000 0.00000 0.22097 0.00000
|
|
8 6PX 0.00000 -0.59365 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.59365 0.00000 0.00000
|
|
10 6PZ -0.63834 0.00000 0.00000 1.64443 0.00000
|
|
11 7PX 0.00000 -0.61010 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.61010 0.00000 0.00000
|
|
13 7PZ -1.16813 0.00000 0.00000 1.41679 0.00000
|
|
14 8D 0 -0.00936 0.00000 0.00000 -0.02624 0.00000
|
|
15 8D+1 0.00000 -0.04033 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.04033 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.03320
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.09475 0.00000 0.00000 -0.15448 0.00000
|
|
20 9D+1 0.00000 0.16558 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.16558 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 1.01675
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.18507 0.00000 0.00000 0.10921 0.00000
|
|
25 2S -2.48947 0.00000 0.00000 7.14547 0.00000
|
|
26 3S -0.55960 0.00000 0.00000 1.49592 0.00000
|
|
27 4PX 0.00000 -0.00655 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 -0.00655 0.00000 0.00000
|
|
29 4PZ -0.03229 0.00000 0.00000 0.03279 0.00000
|
|
30 5PX 0.00000 1.64625 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 1.64625 0.00000 0.00000
|
|
32 5PZ 0.52888 0.00000 0.00000 3.23633 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.65421 0.69651 0.81710 0.81710 1.09245
|
|
1 1 N 1S 0.00000 -0.01900 0.00000 0.00000 0.02722
|
|
2 2S 0.00000 0.13241 0.00000 0.00000 0.00081
|
|
3 3S 0.00000 -0.03565 0.00000 0.00000 -1.73034
|
|
4 4S 0.00000 -1.79037 0.00000 0.00000 -2.15667
|
|
5 5PX 0.00000 0.00000 0.00000 -0.18698 0.00000
|
|
6 5PY 0.00000 0.00000 -0.18698 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.12411 0.00000 0.00000 -0.75458
|
|
8 6PX 0.00000 0.00000 0.00000 -0.20166 0.00000
|
|
9 6PY 0.00000 0.00000 -0.20166 0.00000 0.00000
|
|
10 6PZ 0.00000 0.15458 0.00000 0.00000 1.63231
|
|
11 7PX 0.00000 0.00000 0.00000 -0.60284 0.00000
|
|
12 7PY 0.00000 0.00000 -0.60284 0.00000 0.00000
|
|
13 7PZ 0.00000 1.14549 0.00000 0.00000 0.39393
|
|
14 8D 0 0.00000 -0.03454 0.00000 0.00000 -0.17068
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.02778 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.02778 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.03320 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -1.00154 0.00000 0.00000 0.47594
|
|
20 9D+1 0.00000 0.00000 0.00000 1.37238 0.00000
|
|
21 9D-1 0.00000 0.00000 1.37238 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 1.01675 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.47516 0.00000 0.00000 -0.61077
|
|
25 2S 0.00000 2.38963 0.00000 0.00000 3.77459
|
|
26 3S 0.00000 0.33891 0.00000 0.00000 0.43041
|
|
27 4PX 0.00000 0.00000 0.00000 -0.00671 0.00000
|
|
28 4PY 0.00000 0.00000 -0.00671 0.00000 0.00000
|
|
29 4PZ 0.00000 0.11658 0.00000 0.00000 0.43294
|
|
30 5PX 0.00000 0.00000 0.00000 1.26123 0.00000
|
|
31 5PY 0.00000 0.00000 1.26123 0.00000 0.00000
|
|
32 5PZ 0.00000 -0.48957 0.00000 0.00000 1.21090
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.11481 1.11481 1.30274 1.85812 1.85812
|
|
1 1 N 1S 0.00000 0.00000 0.04283 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -1.00333 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.43311 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.15558 0.00000 0.00000
|
|
5 5PX -0.99387 0.00000 0.00000 -0.04753 0.00000
|
|
6 5PY 0.00000 -0.99387 0.00000 0.00000 -0.04753
|
|
7 5PZ 0.00000 0.00000 -0.44815 0.00000 0.00000
|
|
8 6PX 1.64560 0.00000 0.00000 -0.39085 0.00000
|
|
9 6PY 0.00000 1.64560 0.00000 0.00000 -0.39085
|
|
10 6PZ 0.00000 0.00000 1.26482 0.00000 0.00000
|
|
11 7PX -0.18838 0.00000 0.00000 0.07276 0.00000
|
|
12 7PY 0.00000 -0.18838 0.00000 0.00000 0.07276
|
|
13 7PZ 0.00000 0.00000 0.04667 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.12435 0.00000 0.00000
|
|
15 8D+1 -0.00797 0.00000 0.00000 -0.24845 0.00000
|
|
16 8D-1 0.00000 -0.00797 0.00000 0.00000 -0.24845
|
|
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 -1.00224 0.00000 0.00000
|
|
20 9D+1 -0.50587 0.00000 0.00000 0.68514 0.00000
|
|
21 9D-1 0.00000 -0.50587 0.00000 0.00000 0.68514
|
|
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 0.00000 1.21813 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -0.12472 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 0.40500 0.00000 0.00000
|
|
27 4PX -0.04400 0.00000 0.00000 1.17420 0.00000
|
|
28 4PY 0.00000 -0.04400 0.00000 0.00000 1.17420
|
|
29 4PZ 0.00000 0.00000 -0.15194 0.00000 0.00000
|
|
30 5PX -0.78354 0.00000 0.00000 -0.04127 0.00000
|
|
31 5PY 0.00000 -0.78354 0.00000 0.00000 -0.04127
|
|
32 5PZ 0.00000 0.00000 -0.44877 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 2.09922 2.31886 2.40117 2.40117 2.64849
|
|
1 1 N 1S 0.09777 -0.00705 0.00000 0.00000 0.00000
|
|
2 2S 1.85070 -1.08301 0.00000 0.00000 0.00000
|
|
3 3S -6.11762 1.81401 0.00000 0.00000 0.00000
|
|
4 4S -3.24763 0.51963 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.07382
|
|
7 5PZ -0.21889 0.70579 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.16128
|
|
10 6PZ 3.06796 -0.67901 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.24217
|
|
13 7PZ 1.12676 0.01314 0.00000 0.00000 0.00000
|
|
14 8D 0 0.40370 0.34379 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 1.21344
|
|
17 8D+2 0.00000 0.00000 1.16749 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 1.16749 0.00000
|
|
19 9D 0 -1.22761 -0.17445 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 -0.67882
|
|
22 9D+2 0.00000 0.00000 -0.57477 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.57477 0.00000
|
|
24 2 H 1S 1.51385 -0.01922 0.00000 0.00000 0.00000
|
|
25 2S 6.43677 -1.22734 0.00000 0.00000 0.00000
|
|
26 3S 0.75801 -0.20657 0.00000 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.50046
|
|
29 4PZ 0.37422 1.02810 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 -0.61448
|
|
32 5PZ 2.09635 -1.07962 0.00000 0.00000 0.00000
|
|
31 32
|
|
V V
|
|
Eigenvalues -- 2.64849 3.25040
|
|
1 1 N 1S 0.00000 -0.09473
|
|
2 2S 0.00000 -0.43716
|
|
3 3S 0.00000 3.78177
|
|
4 4S 0.00000 1.35833
|
|
5 5PX -0.07382 0.00000
|
|
6 5PY 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.54920
|
|
8 6PX 0.16128 0.00000
|
|
9 6PY 0.00000 0.00000
|
|
10 6PZ 0.00000 -2.13933
|
|
11 7PX 0.24217 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.32044
|
|
14 8D 0 0.00000 1.37172
|
|
15 8D+1 1.21344 0.00000
|
|
16 8D-1 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000
|
|
19 9D 0 0.00000 0.15393
|
|
20 9D+1 -0.67882 0.00000
|
|
21 9D-1 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -2.05503
|
|
25 2S 0.00000 -3.16198
|
|
26 3S 0.00000 -0.25697
|
|
27 4PX 0.50046 0.00000
|
|
28 4PY 0.00000 0.00000
|
|
29 4PZ 0.00000 -1.41428
|
|
30 5PX -0.61448 0.00000
|
|
31 5PY 0.00000 0.00000
|
|
32 5PZ 0.00000 -1.11483
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.04259
|
|
2 2S -0.08971 0.23584
|
|
3 3S -0.12512 0.25833 0.30524
|
|
4 4S -0.01256 0.02228 0.03634 0.00861
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.43305
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.02017 0.04455 0.12054 0.04355 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29928
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01632 0.04528 0.08717 0.02491 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02993
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00015 0.00294 0.00615 0.00189 0.00000
|
|
14 8D 0 0.00042 0.00012 -0.00405 -0.00228 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01097
|
|
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 0.00262 -0.00709 -0.00720 -0.00036 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01542
|
|
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 -0.02559 0.05408 -0.00329 -0.02926 0.00000
|
|
25 2S 0.01773 -0.02392 -0.04794 -0.01410 0.00000
|
|
26 3S 0.00149 -0.00200 -0.00474 -0.00158 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01193
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ -0.00679 0.01292 0.00850 -0.00190 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00511 -0.00442 -0.00458 -0.00024 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.43305
|
|
7 5PZ 0.00000 0.24673
|
|
8 6PX 0.00000 0.00000 0.20684
|
|
9 6PY 0.29928 0.00000 0.00000 0.20684
|
|
10 6PZ 0.00000 0.13359 0.00000 0.00000 0.07431
|
|
11 7PX 0.00000 0.00000 0.02068 0.00000 0.00000
|
|
12 7PY 0.02993 0.00000 0.00000 0.02068 0.00000
|
|
13 7PZ 0.00000 0.01036 0.00000 0.00000 0.00571
|
|
14 8D 0 0.00000 -0.01386 0.00000 0.00000 -0.00726
|
|
15 8D+1 0.00000 0.00000 -0.00758 0.00000 0.00000
|
|
16 8D-1 -0.01097 0.00000 0.00000 -0.00758 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 0.00055 0.00000 0.00000 -0.00037
|
|
20 9D+1 0.00000 0.00000 -0.01066 0.00000 0.00000
|
|
21 9D-1 -0.01542 0.00000 0.00000 -0.01066 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 -0.19817 0.00000 0.00000 -0.09897
|
|
25 2S 0.00000 -0.07608 0.00000 0.00000 -0.04212
|
|
26 3S 0.00000 -0.00878 0.00000 0.00000 -0.00479
|
|
27 4PX 0.00000 0.00000 0.00825 0.00000 0.00000
|
|
28 4PY 0.01193 0.00000 0.00000 0.00825 0.00000
|
|
29 4PZ 0.00000 -0.01652 0.00000 0.00000 -0.00747
|
|
30 5PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
31 5PY 0.00013 0.00000 0.00000 0.00009 0.00000
|
|
32 5PZ 0.00000 0.00034 0.00000 0.00000 -0.00023
|
|
11 12 13 14 15
|
|
11 7PX 0.00207
|
|
12 7PY 0.00000 0.00207
|
|
13 7PZ 0.00000 0.00000 0.00044
|
|
14 8D 0 0.00000 0.00000 -0.00057 0.00081
|
|
15 8D+1 -0.00076 0.00000 0.00000 0.00000 0.00028
|
|
16 8D-1 0.00000 -0.00076 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 -0.00001 -0.00011 0.00000
|
|
20 9D+1 -0.00107 0.00000 0.00000 0.00000 0.00039
|
|
21 9D-1 0.00000 -0.00107 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 0.00000 -0.00791 0.01217 0.00000
|
|
25 2S 0.00000 0.00000 -0.00323 0.00416 0.00000
|
|
26 3S 0.00000 0.00000 -0.00037 0.00049 0.00000
|
|
27 4PX 0.00082 0.00000 0.00000 0.00000 -0.00030
|
|
28 4PY 0.00000 0.00082 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 -0.00062 0.00111 0.00000
|
|
30 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00028
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00023
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055
|
|
21 9D-1 0.00039 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 0.00000 0.00000 -0.00327 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00043
|
|
28 4PY -0.00030 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 -0.00054 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00055
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.19467
|
|
25 2S 0.00000 0.00000 0.00000 0.05703 0.02397
|
|
26 3S 0.00000 0.00000 0.00000 0.00688 0.00273
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY -0.00043 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.01956 0.00437
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00206 0.00012
|
|
26 27 28 29 30
|
|
26 3S 0.00031
|
|
27 4PX 0.00000 0.00033
|
|
28 4PY 0.00000 0.00000 0.00033
|
|
29 4PZ 0.00056 0.00000 0.00000 0.00222
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00034 0.00000
|
|
31 32
|
|
31 5PY 0.00000
|
|
32 5PZ 0.00000 0.00010
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.04259
|
|
2 2S -0.08971 0.23584
|
|
3 3S -0.12512 0.25833 0.30524
|
|
4 4S -0.01256 0.02228 0.03634 0.00861
|
|
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 -0.02017 0.04455 0.12054 0.04355 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 -0.01632 0.04528 0.08717 0.02491 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 -0.00015 0.00294 0.00615 0.00189 0.00000
|
|
14 8D 0 0.00042 0.00012 -0.00405 -0.00228 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 0.00262 -0.00709 -0.00720 -0.00036 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 -0.02559 0.05408 -0.00329 -0.02926 0.00000
|
|
25 2S 0.01773 -0.02392 -0.04794 -0.01410 0.00000
|
|
26 3S 0.00149 -0.00200 -0.00474 -0.00158 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ -0.00679 0.01292 0.00850 -0.00190 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00511 -0.00442 -0.00458 -0.00024 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.24673
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.13359 0.00000 0.00000 0.07431
|
|
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 0.00000 0.01036 0.00000 0.00000 0.00571
|
|
14 8D 0 0.00000 -0.01386 0.00000 0.00000 -0.00726
|
|
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 0.00055 0.00000 0.00000 -0.00037
|
|
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 0.00000 -0.19817 0.00000 0.00000 -0.09897
|
|
25 2S 0.00000 -0.07608 0.00000 0.00000 -0.04212
|
|
26 3S 0.00000 -0.00878 0.00000 0.00000 -0.00479
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 -0.01652 0.00000 0.00000 -0.00747
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00034 0.00000 0.00000 -0.00023
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00044
|
|
14 8D 0 0.00000 0.00000 -0.00057 0.00081
|
|
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 -0.00001 -0.00011 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 0.00000 0.00000 -0.00791 0.01217 0.00000
|
|
25 2S 0.00000 0.00000 -0.00323 0.00416 0.00000
|
|
26 3S 0.00000 0.00000 -0.00037 0.00049 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 -0.00062 0.00111 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00023
|
|
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 0.00000 0.00000 0.00000 -0.00327 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 -0.00054 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.19467
|
|
25 2S 0.00000 0.00000 0.00000 0.05703 0.02397
|
|
26 3S 0.00000 0.00000 0.00000 0.00688 0.00273
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.01956 0.00437
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00206 0.00012
|
|
26 27 28 29 30
|
|
26 3S 0.00031
|
|
27 4PX 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00056 0.00000 0.00000 0.00222
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00034 0.00000
|
|
31 32
|
|
31 5PY 0.00000
|
|
32 5PZ 0.00000 0.00010
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.08518
|
|
2 2S -0.03883 0.47168
|
|
3 3S -0.04548 0.41087 0.61047
|
|
4 4S -0.00179 0.01787 0.05401 0.01723
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.43305
|
|
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 0.15627
|
|
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 0.00428
|
|
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 -0.00241 0.03239 -0.00309 -0.02261 0.00000
|
|
25 2S 0.00262 -0.01913 -0.06575 -0.02205 0.00000
|
|
26 3S 0.00011 -0.00089 -0.00441 -0.00265 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00227
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ -0.00126 0.01077 0.00542 -0.00031 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00113 -0.00447 -0.00571 -0.00016 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.43305
|
|
7 5PZ 0.00000 0.49345
|
|
8 6PX 0.00000 0.00000 0.20684
|
|
9 6PY 0.15627 0.00000 0.00000 0.20684
|
|
10 6PZ 0.00000 0.13951 0.00000 0.00000 0.14861
|
|
11 7PX 0.00000 0.00000 0.01208 0.00000 0.00000
|
|
12 7PY 0.00428 0.00000 0.00000 0.01208 0.00000
|
|
13 7PZ 0.00000 0.00296 0.00000 0.00000 0.00667
|
|
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 0.00000 0.12440 0.00000 0.00000 0.12000
|
|
25 2S 0.00000 0.02196 0.00000 0.00000 0.03856
|
|
26 3S 0.00000 0.00037 0.00000 0.00000 0.00100
|
|
27 4PX 0.00000 0.00000 0.00280 0.00000 0.00000
|
|
28 4PY 0.00227 0.00000 0.00000 0.00280 0.00000
|
|
29 4PZ 0.00000 0.01336 0.00000 0.00000 0.00157
|
|
30 5PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
31 5PY 0.00003 0.00000 0.00000 0.00006 0.00000
|
|
32 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00010
|
|
11 12 13 14 15
|
|
11 7PX 0.00207
|
|
12 7PY 0.00000 0.00207
|
|
13 7PZ 0.00000 0.00000 0.00088
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00162
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
|
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 -0.00012 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
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 0.00000 0.00494 0.00751 0.00000
|
|
25 2S 0.00000 0.00000 0.00319 0.00038 0.00000
|
|
26 3S 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
27 4PX 0.00013 0.00000 0.00000 0.00000 0.00011
|
|
28 4PY 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 -0.00012 0.00048 0.00000
|
|
30 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00028
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00046
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055
|
|
21 9D-1 0.00020 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 0.00000 0.00000 -0.00302 0.00000
|
|
25 2S 0.00000 0.00000 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 0.00021
|
|
28 4PY 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00055
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.38934
|
|
25 2S 0.00000 0.00000 0.00000 0.07812 0.04795
|
|
26 3S 0.00000 0.00000 0.00000 0.00418 0.00386
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.00063
|
|
27 4PX 0.00000 0.00033
|
|
28 4PY 0.00000 0.00000 0.00033
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00444
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00032 0.00000
|
|
31 32
|
|
31 5PY 0.00000
|
|
32 5PZ 0.00000 0.00020
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.99928 0.99964 0.99964 0.00000
|
|
2 2S 0.88027 0.44014 0.44014 0.00000
|
|
3 3S 0.95634 0.47817 0.47817 0.00000
|
|
4 4S 0.03954 0.01977 0.01977 0.00000
|
|
5 5PX 0.59590 0.59590 0.00000 0.59590
|
|
6 5PY 0.59590 0.59590 0.00000 0.59590
|
|
7 5PZ 0.79602 0.39801 0.39801 0.00000
|
|
8 6PX 0.37805 0.37805 0.00000 0.37805
|
|
9 6PY 0.37805 0.37805 0.00000 0.37805
|
|
10 6PZ 0.45583 0.22791 0.22791 0.00000
|
|
11 7PX 0.01856 0.01856 0.00000 0.01856
|
|
12 7PY 0.01856 0.01856 0.00000 0.01856
|
|
13 7PZ 0.01874 0.00937 0.00937 0.00000
|
|
14 8D 0 0.00988 0.00494 0.00494 0.00000
|
|
15 8D+1 0.00059 0.00059 0.00000 0.00059
|
|
16 8D-1 0.00059 0.00059 0.00000 0.00059
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00254 -0.00127 -0.00127 0.00000
|
|
20 9D+1 0.00096 0.00096 0.00000 0.00096
|
|
21 9D-1 0.00096 0.00096 0.00000 0.00096
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.72975 0.36488 0.36488 0.00000
|
|
25 2S 0.08977 0.04488 0.04488 0.00000
|
|
26 3S 0.00241 0.00121 0.00121 0.00000
|
|
27 4PX 0.00585 0.00585 0.00000 0.00585
|
|
28 4PY 0.00585 0.00585 0.00000 0.00585
|
|
29 4PZ 0.03423 0.01711 0.01711 0.00000
|
|
30 5PX 0.00010 0.00010 0.00000 0.00010
|
|
31 5PY 0.00010 0.00010 0.00000 0.00010
|
|
32 5PZ -0.00951 -0.00476 -0.00476 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 N 6.897847 0.243622
|
|
2 H 0.243622 0.614909
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 N 1.976891 0.011222
|
|
2 H 0.011222 0.000664
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.141469 1.988113
|
|
2 H 0.141469 0.011887
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 17.1923
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.6181 Tot= 1.6181
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.3264 YY= -6.3264 ZZ= -5.8843
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.1474 YY= -0.1474 ZZ= 0.2947
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2990 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.3641 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.3641 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -5.7879 YYYY= -5.7879 ZZZZ= -9.2125 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.9293 XXZZ= -2.7225 YYZZ= -2.7225
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.545634309682D+00 E-N=-1.363932751399D+02 KE= 5.487454106446D+01
|
|
Symmetry A1 KE= 5.129484481669D+01
|
|
Symmetry A2 KE=-1.245604943137D-51
|
|
Symmetry B1 KE= 1.789848123886D+00
|
|
Symmetry B2 KE= 1.789848123886D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.648816 22.145592
|
|
2 O -1.159074 1.941467
|
|
3 O -0.587445 1.560364
|
|
4 O -0.537452 1.789848
|
|
5 O -0.537452 1.789848
|
|
6 V 0.035821 0.094583
|
|
7 V 0.155272 0.260253
|
|
8 V 0.155272 0.260319
|
|
9 V 0.159457 0.260319
|
|
10 V 0.198769 0.476451
|
|
11 V 0.287206 0.628325
|
|
12 V 0.373460 0.490322
|
|
13 V 0.373460 0.490322
|
|
14 V 0.584863 1.097564
|
|
15 V 0.654209 0.791523
|
|
16 V 0.654209 0.791523
|
|
17 V 0.696510 1.122963
|
|
18 V 0.817097 1.023749
|
|
19 V 0.817097 1.023749
|
|
20 V 1.092447 2.452121
|
|
21 V 1.114811 2.845196
|
|
22 V 1.114811 2.845196
|
|
23 V 1.302743 2.541166
|
|
24 V 1.858119 2.289021
|
|
25 V 1.858119 2.289021
|
|
26 V 2.099217 3.116902
|
|
27 V 2.318856 3.768831
|
|
28 V 2.401172 3.292411
|
|
29 V 2.401172 3.292411
|
|
30 V 2.648491 3.487242
|
|
31 V 2.648491 3.487242
|
|
32 V 3.250403 4.580028
|
|
Total kinetic energy from orbitals= 5.845423731224D+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
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.116723 1.116723 -2.233446
|
|
2 Atom -0.104771 -0.104771 0.209542
|
|
--------------------------------------------------------
|
|
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 -2.2334 -86.139 -30.737 -28.733 0.0000 0.0000 1.0000
|
|
1 N(14) Bbb 1.1167 43.070 15.368 14.366 0.0000 1.0000 0.0000
|
|
Bcc 1.1167 43.070 15.368 14.366 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.1048 -55.901 -19.947 -18.647 0.0000 1.0000 0.0000
|
|
2 H(1) Bbb -0.1048 -55.901 -19.947 -18.647 1.0000 0.0000 0.0000
|
|
Bcc 0.2095 111.802 39.894 37.293 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 16:13:35 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\H1N1(3)\LOOS\05-Apr
|
|
-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp
|
|
rint\\G2\\0,3\N\H,1,1.0447328\\Version=ES64L-G09RevD.01\State=3-SG\HF=
|
|
-54.9644716\MP2=-55.0845431\MP3=-55.1020538\PUHF=-54.9644716\PMP2-0=-5
|
|
5.0845431\MP4SDQ=-55.1043871\CCSD=-55.1049694\CCSD(T)=-55.1075662\RMSD
|
|
=4.325e-09\PG=C*V [C*(H1N1)]\\@
|
|
|
|
|
|
At the touch of love, everyone becomves a poet.
|
|
-- Plato
|
|
Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 16:13:35 2019.
|