1438 lines
81 KiB
Plaintext
1438 lines
81 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=ClF.inp
|
||
|
Output=ClF.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39892.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39893.
|
||
|
|
||
|
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
|
||
|
25-Mar-2019
|
||
|
******************************************
|
||
|
-------------------------------------
|
||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||
|
-------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||
|
4//1;
|
||
|
5/5=2,38=5/2;
|
||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||
|
9/5=7,14=2/13;
|
||
|
6/7=3/1;
|
||
|
99/5=1,9=1/99;
|
||
|
Leave Link 1 at Mon Mar 25 23:53:44 2019, MaxMem= 0 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 1
|
||
|
F
|
||
|
Cl 1 R1
|
||
|
Variables:
|
||
|
R1 1.64275
|
||
|
|
||
|
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= 19 35
|
||
|
AtmWgt= 18.9984033 34.9688527
|
||
|
NucSpn= 1 3
|
||
|
AtZEff= 0.0000000 0.0000000
|
||
|
NQMom= 0.0000000 -8.1650000
|
||
|
NMagM= 2.6288670 0.8218740
|
||
|
AtZNuc= 9.0000000 17.0000000
|
||
|
Leave Link 101 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||
|
Input orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 9 0 0.000000 0.000000 0.000000
|
||
|
2 17 0 0.000000 0.000000 1.642751
|
||
|
---------------------------------------------------------------------
|
||
|
Stoichiometry ClF
|
||
|
Framework group C*V[C*(FCl)]
|
||
|
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 9 0 0.000000 0.000000 -1.074106
|
||
|
2 17 0 0.000000 0.000000 0.568645
|
||
|
---------------------------------------------------------------------
|
||
|
Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782
|
||
|
Leave Link 202 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
Ernie: 12 primitive shells out of 72 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715
|
||
|
0.1471000000D+05 0.7229535153D-03
|
||
|
0.2207000000D+04 0.5569055564D-02
|
||
|
0.5028000000D+03 0.2834429748D-01
|
||
|
0.1426000000D+03 0.1067956983D+00
|
||
|
0.4647000000D+02 0.2878097307D+00
|
||
|
0.1670000000D+02 0.4517054881D+00
|
||
|
0.6356000000D+01 0.2668829077D+00
|
||
|
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715
|
||
|
0.1471000000D+05 0.9329717475D-05
|
||
|
0.5028000000D+03 0.3153039638D-03
|
||
|
0.1426000000D+03 -0.3125687006D-02
|
||
|
0.4647000000D+02 -0.1184270573D-01
|
||
|
0.1670000000D+02 -0.1257376908D+00
|
||
|
0.6356000000D+01 -0.9650219096D-01
|
||
|
0.1316000000D+01 0.1094036315D+01
|
||
|
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715
|
||
|
0.3897000000D+00 0.1000000000D+01
|
||
|
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.029766717715
|
||
|
0.2267000000D+02 0.6483402149D-01
|
||
|
0.4977000000D+01 0.3405353598D+00
|
||
|
0.1347000000D+01 0.7346464068D+00
|
||
|
Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.029766717715
|
||
|
0.3471000000D+00 0.1000000000D+01
|
||
|
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.029766717715
|
||
|
0.1640000000D+01 0.1000000000D+01
|
||
|
Atom Cl2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 1.074582379967
|
||
|
0.1279000000D+06 0.2408031561D-03
|
||
|
0.1917000000D+05 0.1868281399D-02
|
||
|
0.4363000000D+04 0.9694154040D-02
|
||
|
0.1236000000D+04 0.3925828587D-01
|
||
|
0.4036000000D+03 0.1257356400D+00
|
||
|
0.1457000000D+03 0.2988351996D+00
|
||
|
0.5681000000D+02 0.4208754485D+00
|
||
|
0.2323000000D+02 0.2365405891D+00
|
||
|
0.6644000000D+01 0.2173229091D-01
|
||
|
Atom Cl2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 1.074582379967
|
||
|
0.4363000000D+04 -0.5509651144D-04
|
||
|
0.1236000000D+04 -0.1827052095D-03
|
||
|
0.4036000000D+03 -0.3349963673D-02
|
||
|
0.1457000000D+03 -0.1551112657D-01
|
||
|
0.5681000000D+02 -0.8105480450D-01
|
||
|
0.2323000000D+02 -0.6242986825D-01
|
||
|
0.6644000000D+01 0.5017502668D+00
|
||
|
0.2575000000D+01 0.6035924775D+00
|
||
|
Atom Cl2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 1.074582379967
|
||
|
0.4363000000D+04 -0.8775576945D-05
|
||
|
0.1236000000D+04 0.3255402581D-04
|
||
|
0.1457000000D+03 0.1779675118D-02
|
||
|
0.5681000000D+02 0.5055938978D-02
|
||
|
0.2323000000D+02 0.1351339040D-01
|
||
|
0.6644000000D+01 -0.1324943422D+00
|
||
|
0.2575000000D+01 -0.4360576759D+00
|
||
|
0.5371000000D+00 0.1237601371D+01
|
||
|
Atom Cl2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.074582379967
|
||
|
0.1938000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 1.074582379967
|
||
|
0.4176000000D+03 0.5264464995D-02
|
||
|
0.9833000000D+02 0.3986808520D-01
|
||
|
0.3104000000D+02 0.1648068774D+00
|
||
|
0.1119000000D+02 0.3876806852D+00
|
||
|
0.4249000000D+01 0.4575650195D+00
|
||
|
0.1624000000D+01 0.1513597742D+00
|
||
|
Atom Cl2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 1.074582379967
|
||
|
0.9833000000D+02 0.1400555738D-03
|
||
|
0.3104000000D+02 -0.3104349717D-02
|
||
|
0.1119000000D+02 -0.7983955198D-02
|
||
|
0.4249000000D+01 -0.4288879095D-01
|
||
|
0.1624000000D+01 0.1968140533D+00
|
||
|
0.5322000000D+00 0.8722929134D+00
|
||
|
Atom Cl2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 1.074582379967
|
||
|
0.1620000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.074582379967
|
||
|
0.6000000000D+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, 104 primitive gaussians, 34 cartesian basis functions
|
||
|
13 alpha electrons 13 beta electrons
|
||
|
nuclear repulsion energy 49.2856940974 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 Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
NBasis= 32 RedAO= T EigKep= 1.20D-01 NBF= 16 2 7 7
|
||
|
NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
|
||
|
Leave Link 302 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 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= -558.367901784030
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
|
||
|
(PI) (PI) (PI)
|
||
|
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
|
||
|
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG)
|
||
|
The electronic state of the initial guess is 1-SG.
|
||
|
Leave Link 401 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1013436.
|
||
|
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= -558.816369015894
|
||
|
DIIS: error= 5.40D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -558.816369015894 IErMin= 1 ErrMin= 5.40D-02
|
||
|
ErrMax= 5.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-02 BMatP= 8.27D-02
|
||
|
IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.568 Goal= None Shift= 0.000
|
||
|
GapD= 0.568 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=4.99D-03 MaxDP=5.93D-02 OVMax= 5.93D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -558.839206086265 Delta-E= -0.022837070371 Rises=F Damp=F
|
||
|
DIIS: error= 1.43D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -558.839206086265 IErMin= 2 ErrMin= 1.43D-02
|
||
|
ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-03 BMatP= 8.27D-02
|
||
|
IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01
|
||
|
Coeff-Com: 0.140D+00 0.860D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.120D+00 0.880D+00
|
||
|
Gap= 0.563 Goal= None Shift= 0.000
|
||
|
RMSDP=2.36D-03 MaxDP=2.12D-02 DE=-2.28D-02 OVMax= 3.02D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -558.842945392986 Delta-E= -0.003739306720 Rises=F Damp=F
|
||
|
DIIS: error= 6.79D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -558.842945392986 IErMin= 3 ErrMin= 6.79D-03
|
||
|
ErrMax= 6.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 7.35D-03
|
||
|
IDIUse=3 WtCom= 9.32D-01 WtEn= 6.79D-02
|
||
|
Coeff-Com: -0.121D-01 0.309D+00 0.703D+00
|
||
|
Coeff-En: 0.000D+00 0.289D-01 0.971D+00
|
||
|
Coeff: -0.113D-01 0.290D+00 0.722D+00
|
||
|
Gap= 0.562 Goal= None Shift= 0.000
|
||
|
RMSDP=7.77D-04 MaxDP=1.09D-02 DE=-3.74D-03 OVMax= 1.31D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -558.844083670297 Delta-E= -0.001138277312 Rises=F Damp=F
|
||
|
DIIS: error= 9.88D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -558.844083670297 IErMin= 4 ErrMin= 9.88D-04
|
||
|
ErrMax= 9.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 1.67D-03
|
||
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03
|
||
|
Coeff-Com: -0.515D-02-0.389D-01 0.371D-01 0.101D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.510D-02-0.385D-01 0.367D-01 0.101D+01
|
||
|
Gap= 0.561 Goal= None Shift= 0.000
|
||
|
RMSDP=1.04D-04 MaxDP=1.28D-03 DE=-1.14D-03 OVMax= 5.55D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -558.844106456934 Delta-E= -0.000022786637 Rises=F Damp=F
|
||
|
DIIS: error= 1.75D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -558.844106456934 IErMin= 5 ErrMin= 1.75D-04
|
||
|
ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.81D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
|
||
|
Coeff-Com: 0.160D-02-0.202D-01-0.388D-01-0.717D-01 0.113D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.160D-02-0.201D-01-0.388D-01-0.716D-01 0.113D+01
|
||
|
Gap= 0.561 Goal= None Shift= 0.000
|
||
|
RMSDP=4.42D-05 MaxDP=4.96D-04 DE=-2.28D-05 OVMax= 6.69D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -558.844108557302 Delta-E= -0.000002100368 Rises=F Damp=F
|
||
|
DIIS: error= 6.59D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -558.844108557302 IErMin= 6 ErrMin= 6.59D-05
|
||
|
ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.22D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01
|
||
|
Coeff: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01
|
||
|
Gap= 0.561 Goal= None Shift= 0.000
|
||
|
RMSDP=1.92D-05 MaxDP=1.90D-04 DE=-2.10D-06 OVMax= 3.44D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -558.844108815744 Delta-E= -0.000000258442 Rises=F Damp=F
|
||
|
DIIS: error= 5.16D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -558.844108815744 IErMin= 7 ErrMin= 5.16D-06
|
||
|
ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.14D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00
|
||
|
Coeff-Com: 0.116D+01
|
||
|
Coeff: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00
|
||
|
Coeff: 0.116D+01
|
||
|
Gap= 0.561 Goal= None Shift= 0.000
|
||
|
RMSDP=1.84D-06 MaxDP=1.61D-05 DE=-2.58D-07 OVMax= 3.66D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -558.844108818387 Delta-E= -0.000000002644 Rises=F Damp=F
|
||
|
DIIS: error= 7.16D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -558.844108818387 IErMin= 8 ErrMin= 7.16D-07
|
||
|
ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.23D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01
|
||
|
Coeff-Com: -0.381D-01 0.106D+01
|
||
|
Coeff: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01
|
||
|
Coeff: -0.381D-01 0.106D+01
|
||
|
Gap= 0.561 Goal= None Shift= 0.000
|
||
|
RMSDP=2.03D-07 MaxDP=1.32D-06 DE=-2.64D-09 OVMax= 2.40D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -558.844108818431 Delta-E= -0.000000000044 Rises=F Damp=F
|
||
|
DIIS: error= 1.10D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -558.844108818431 IErMin= 9 ErrMin= 1.10D-07
|
||
|
ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-13 BMatP= 3.40D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02
|
||
|
Coeff-Com: -0.280D-01-0.431D-01 0.107D+01
|
||
|
Coeff: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02
|
||
|
Coeff: -0.280D-01-0.431D-01 0.107D+01
|
||
|
Gap= 0.561 Goal= None Shift= 0.000
|
||
|
RMSDP=3.38D-08 MaxDP=2.96D-07 DE=-4.37D-11 OVMax= 4.35D-07
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -558.844108818431 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 1.67D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -558.844108818431 IErMin=10 ErrMin= 1.67D-08
|
||
|
ErrMax= 1.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 5.14D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04
|
||
|
Coeff-Com: 0.431D-02-0.182D-01-0.128D+00 0.114D+01
|
||
|
Coeff: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04
|
||
|
Coeff: 0.431D-02-0.182D-01-0.128D+00 0.114D+01
|
||
|
Gap= 0.561 Goal= None Shift= 0.000
|
||
|
RMSDP=4.91D-09 MaxDP=4.62D-08 DE=-2.27D-13 OVMax= 4.74D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -558.844108818 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.49D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 5.588542830135D+02 PE=-1.430857427856D+03 EE= 2.638733419268D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 2.89D-04
|
||
|
Largest core mixing into a valence orbital is 1.71D-04
|
||
|
Largest valence mixing into a core orbital is 2.89D-04
|
||
|
Largest core mixing into a valence orbital is 1.71D-04
|
||
|
Range of M.O.s used for correlation: 7 32
|
||
|
NBasis= 32 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
||
|
NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19
|
||
|
Singles contribution to E2= -0.2028965367D-15
|
||
|
Leave Link 801 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 7 LenV= 33358296
|
||
|
LASXX= 12179 LTotXX= 12179 LenRXX= 12179
|
||
|
LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290
|
||
|
NonZer= 116298 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 841365
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 7.
|
||
|
(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= 7 LenV= 33358296
|
||
|
LASXX= 12179 LTotXX= 12179 LenRXX= 108290
|
||
|
LTotAB= 8144 MaxLAS= 108290 LenRXY= 8144
|
||
|
NonZer= 116298 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 837330
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 7.
|
||
|
(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 = 0.1143082090D-01 E2= -0.4272288065D-01
|
||
|
alpha-beta T2 = 0.6868643967D-01 E2= -0.2413711211D+00
|
||
|
beta-beta T2 = 0.1143082090D-01 E2= -0.4272288065D-01
|
||
|
ANorm= 0.1044771784D+01
|
||
|
E2 = -0.3268168824D+00 EUMP2 = -0.55917092570082D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.55884410882D+03 E(PMP2)= -0.55917092570D+03
|
||
|
Leave Link 804 at Mon Mar 25 23:53:46 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 6 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=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= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
MP4(R+Q)= 0.16550457D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 5.8003367D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3220502240
|
||
|
E3= -0.11713248D-01 EROMP3= -0.55918263895D+03
|
||
|
E4(SDQ)= -0.51025607D-02 ROMP4(SDQ)= -0.55918774151D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.32197967 E(Corr)= -559.16608849
|
||
|
NORM(A)= 0.10429499D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.8585901D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3244369669
|
||
|
DE(Corr)= -0.33328347 E(CORR)= -559.17739229 Delta=-1.13D-02
|
||
|
NORM(A)= 0.10438143D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.1620162D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3308865680
|
||
|
DE(Corr)= -0.33495473 E(CORR)= -559.17906355 Delta=-1.67D-03
|
||
|
NORM(A)= 0.10465788D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.2600370D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3458411982
|
||
|
DE(Corr)= -0.33727788 E(CORR)= -559.18138670 Delta=-2.32D-03
|
||
|
NORM(A)= 0.10559560D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 5.3717844D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3415800021
|
||
|
DE(Corr)= -0.34446486 E(CORR)= -559.18857368 Delta=-7.19D-03
|
||
|
NORM(A)= 0.10530879D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.9720782D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3431888027
|
||
|
DE(Corr)= -0.34241219 E(CORR)= -559.18652101 Delta= 2.05D-03
|
||
|
NORM(A)= 0.10542861D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.5420421D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3431814730
|
||
|
DE(Corr)= -0.34318871 E(CORR)= -559.18729753 Delta=-7.77D-04
|
||
|
NORM(A)= 0.10542911D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 5.9632256D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3431833564
|
||
|
DE(Corr)= -0.34318409 E(CORR)= -559.18729291 Delta= 4.61D-06
|
||
|
NORM(A)= 0.10542919D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.1244021D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3431830559
|
||
|
DE(Corr)= -0.34318189 E(CORR)= -559.18729070 Delta= 2.21D-06
|
||
|
NORM(A)= 0.10542922D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 7.9024360D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3431834849
|
||
|
DE(Corr)= -0.34318307 E(CORR)= -559.18729189 Delta=-1.18D-06
|
||
|
NORM(A)= 0.10542922D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.5069323D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3431832781
|
||
|
DE(Corr)= -0.34318323 E(CORR)= -559.18729205 Delta=-1.66D-07
|
||
|
NORM(A)= 0.10542923D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 8.8724975D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3431834380
|
||
|
DE(Corr)= -0.34318342 E(CORR)= -559.18729224 Delta=-1.91D-07
|
||
|
NORM(A)= 0.10542923D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.6014466D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3431834203
|
||
|
DE(Corr)= -0.34318340 E(CORR)= -559.18729221 Delta= 2.87D-08
|
||
|
NORM(A)= 0.10542924D+01
|
||
|
CI/CC converged in 13 iterations to DelEn= 2.87D-08 Conv= 1.00D-07 ErrA1= 3.60D-06 Conv= 1.00D-05
|
||
|
Dominant configurations:
|
||
|
***********************
|
||
|
Spin Case I J A B Value
|
||
|
ABAB 11 11 14 14 -0.110166D+00
|
||
|
Largest amplitude= 1.10D-01
|
||
|
Time for triples= 6.22 seconds.
|
||
|
T4(CCSD)= -0.71500934D-02
|
||
|
T5(CCSD)= 0.44353585D-03
|
||
|
CCSD(T)= -0.55919399877D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Mon Mar 25 23:54:11 2019, MaxMem= 33554432 cpu: 10.5
|
||
|
(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) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(SG) (PI) (PI)
|
||
|
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
|
||
|
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417
|
||
|
Alpha occ. eigenvalues -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561
|
||
|
Alpha occ. eigenvalues -- -0.68509 -0.49266 -0.49266
|
||
|
Alpha virt. eigenvalues -- 0.06838 0.69068 0.71730 0.71730 0.77666
|
||
|
Alpha virt. eigenvalues -- 0.90596 0.90596 0.92661 0.92661 1.14137
|
||
|
Alpha virt. eigenvalues -- 1.51498 1.51498 1.56480 2.37847 3.94606
|
||
|
Alpha virt. eigenvalues -- 3.94606 3.96213 3.96213 4.20286
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417
|
||
|
1 1 F 1S 0.00000 0.99712 -0.00002 0.00010 0.00000
|
||
|
2 2S -0.00001 0.01466 0.00025 -0.00022 0.00000
|
||
|
3 3S 0.00004 -0.00358 0.00027 0.00003 0.00000
|
||
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
6 4PZ 0.00000 0.00104 0.00031 -0.00040 0.00000
|
||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00016
|
||
|
9 5PZ -0.00001 -0.00117 -0.00060 0.00001 0.00000
|
||
|
10 6D 0 -0.00002 -0.00031 -0.00042 -0.00017 0.00000
|
||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 1.00143 -0.00001 -0.27930 -0.00212 0.00000
|
||
|
16 2S -0.00500 -0.00017 1.03640 0.00778 0.00000
|
||
|
17 3S 0.00077 -0.00031 0.03413 -0.00089 0.00000
|
||
|
18 4S -0.00042 0.00120 -0.00915 0.00034 0.00000
|
||
|
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.99994
|
||
|
21 5PZ -0.00007 0.00006 -0.00709 0.99878 0.00000
|
||
|
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00025
|
||
|
24 6PZ 0.00001 -0.00028 -0.00107 0.00339 0.00000
|
||
|
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 7PY 0.00000 0.00000 0.00000 0.00000 0.00161
|
||
|
27 7PZ 0.00002 -0.00090 0.00041 0.00033 0.00000
|
||
|
28 8D 0 0.00001 0.00044 0.00042 -0.00053 0.00000
|
||
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00037
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O O O
|
||
|
Eigenvalues -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561
|
||
|
1 1 F 1S 0.00000 -0.22099 0.06867 0.00000 0.00000
|
||
|
2 2S 0.00000 0.47202 -0.15347 0.00000 0.00000
|
||
|
3 3S 0.00000 0.53156 -0.21349 0.00000 0.00000
|
||
|
4 4PX 0.00010 0.00000 0.00000 0.00000 0.62519
|
||
|
5 4PY 0.00000 0.00000 0.00000 0.62519 0.00000
|
||
|
6 4PZ 0.00000 0.05311 0.15924 0.00000 0.00000
|
||
|
7 5PX -0.00016 0.00000 0.00000 0.00000 0.42765
|
||
|
8 5PY 0.00000 0.00000 0.00000 0.42765 0.00000
|
||
|
9 5PZ 0.00000 0.03901 0.08854 0.00000 0.00000
|
||
|
10 6D 0 0.00000 0.00852 0.01071 0.00000 0.00000
|
||
|
11 6D+1 0.00004 0.00000 0.00000 0.00000 0.01462
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.01462 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00000 0.01859 0.08035 0.00000 0.00000
|
||
|
16 2S 0.00000 -0.06490 -0.28242 0.00000 0.00000
|
||
|
17 3S 0.00000 0.10934 0.50008 0.00000 0.00000
|
||
|
18 4S 0.00000 0.07757 0.49830 0.00000 0.00000
|
||
|
19 5PX 0.99994 0.00000 0.00000 0.00000 -0.08791
|
||
|
20 5PY 0.00000 0.00000 0.00000 -0.08791 0.00000
|
||
|
21 5PZ 0.00000 0.04054 -0.00079 0.00000 0.00000
|
||
|
22 6PX -0.00025 0.00000 0.00000 0.00000 0.20882
|
||
|
23 6PY 0.00000 0.00000 0.00000 0.20882 0.00000
|
||
|
24 6PZ 0.00000 -0.07963 0.00249 0.00000 0.00000
|
||
|
25 7PX 0.00161 0.00000 0.00000 0.00000 0.13204
|
||
|
26 7PY 0.00000 0.00000 0.00000 0.13204 0.00000
|
||
|
27 7PZ 0.00000 -0.01251 0.01923 0.00000 0.00000
|
||
|
28 8D 0 0.00000 0.02999 0.00601 0.00000 0.00000
|
||
|
29 8D+1 -0.00037 0.00000 0.00000 0.00000 -0.03683
|
||
|
30 8D-1 0.00000 0.00000 0.00000 -0.03683 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
O O O V V
|
||
|
Eigenvalues -- -0.68509 -0.49266 -0.49266 0.06838 0.69068
|
||
|
1 1 F 1S 0.03137 0.00000 0.00000 -0.05254 -0.01040
|
||
|
2 2S -0.08197 0.00000 0.00000 0.08635 -0.06398
|
||
|
3 3S -0.10085 0.00000 0.00000 0.41008 0.49712
|
||
|
4 4PX 0.00000 0.00000 -0.26553 0.00000 0.00000
|
||
|
5 4PY 0.00000 -0.26553 0.00000 0.00000 0.00000
|
||
|
6 4PZ 0.48906 0.00000 0.00000 0.38247 -0.23900
|
||
|
7 5PX 0.00000 0.00000 -0.21252 0.00000 0.00000
|
||
|
8 5PY 0.00000 -0.21252 0.00000 0.00000 0.00000
|
||
|
9 5PZ 0.36259 0.00000 0.00000 0.44695 0.16305
|
||
|
10 6D 0 0.02031 0.00000 0.00000 -0.00032 0.03747
|
||
|
11 6D+1 0.00000 0.00000 0.00188 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00188 0.00000 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S -0.02051 0.00000 0.00000 -0.01966 0.01036
|
||
|
16 2S 0.08227 0.00000 0.00000 0.07510 0.04728
|
||
|
17 3S -0.11891 0.00000 0.00000 -0.12629 0.19593
|
||
|
18 4S -0.25006 0.00000 0.00000 -0.27296 -0.33754
|
||
|
19 5PX 0.00000 0.00000 -0.26131 0.00000 0.00000
|
||
|
20 5PY 0.00000 -0.26131 0.00000 0.00000 0.00000
|
||
|
21 5PZ 0.16707 0.00000 0.00000 -0.20000 0.29824
|
||
|
22 6PX 0.00000 0.00000 0.65136 0.00000 0.00000
|
||
|
23 6PY 0.00000 0.65136 0.00000 0.00000 0.00000
|
||
|
24 6PZ -0.39116 0.00000 0.00000 0.47702 -1.17869
|
||
|
25 7PX 0.00000 0.00000 0.45715 0.00000 0.00000
|
||
|
26 7PY 0.00000 0.45715 0.00000 0.00000 0.00000
|
||
|
27 7PZ -0.16024 0.00000 0.00000 0.73121 1.33893
|
||
|
28 8D 0 0.07196 0.00000 0.00000 0.10385 0.10792
|
||
|
29 8D+1 0.00000 0.00000 0.01490 0.00000 0.00000
|
||
|
30 8D-1 0.00000 0.01490 0.00000 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.71730 0.71730 0.77666 0.90596 0.90596
|
||
|
1 1 F 1S 0.00000 0.00000 0.01271 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.03514 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.16977 0.00000 0.00000
|
||
|
4 4PX 0.00000 -0.04041 0.00000 0.29051 0.00000
|
||
|
5 4PY -0.04041 0.00000 0.00000 0.00000 0.29051
|
||
|
6 4PZ 0.00000 0.00000 0.06052 0.00000 0.00000
|
||
|
7 5PX 0.00000 -0.09948 0.00000 -0.12357 0.00000
|
||
|
8 5PY -0.09948 0.00000 0.00000 0.00000 -0.12357
|
||
|
9 5PZ 0.00000 0.00000 -0.12299 0.00000 0.00000
|
||
|
10 6D 0 0.00000 0.00000 -0.02432 0.00000 0.00000
|
||
|
11 6D+1 0.00000 -0.00678 0.00000 -0.03810 0.00000
|
||
|
12 6D-1 -0.00678 0.00000 0.00000 0.00000 -0.03810
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00000 0.00000 -0.11320 0.00000 0.00000
|
||
|
16 2S 0.00000 0.00000 -0.24119 0.00000 0.00000
|
||
|
17 3S 0.00000 0.00000 -1.77228 0.00000 0.00000
|
||
|
18 4S 0.00000 0.00000 1.91209 0.00000 0.00000
|
||
|
19 5PX 0.00000 0.29167 0.00000 -0.03699 0.00000
|
||
|
20 5PY 0.29167 0.00000 0.00000 0.00000 -0.03699
|
||
|
21 5PZ 0.00000 0.00000 0.04706 0.00000 0.00000
|
||
|
22 6PX 0.00000 -1.17828 0.00000 0.14966 0.00000
|
||
|
23 6PY -1.17828 0.00000 0.00000 0.00000 0.14966
|
||
|
24 6PZ 0.00000 0.00000 -0.17348 0.00000 0.00000
|
||
|
25 7PX 0.00000 1.22174 0.00000 -0.13681 0.00000
|
||
|
26 7PY 1.22174 0.00000 0.00000 0.00000 -0.13681
|
||
|
27 7PZ 0.00000 0.00000 0.03018 0.00000 0.00000
|
||
|
28 8D 0 0.00000 0.00000 -0.25017 0.00000 0.00000
|
||
|
29 8D+1 0.00000 0.12389 0.00000 0.94294 0.00000
|
||
|
30 8D-1 0.12389 0.00000 0.00000 0.00000 0.94294
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.92661 0.92661 1.14137 1.51498 1.51498
|
||
|
1 1 F 1S 0.00000 0.00000 0.07475 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.37044 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.23539 0.00000 0.00000
|
||
|
4 4PX 0.00000 0.00000 0.00000 -0.88734 0.00000
|
||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.88734
|
||
|
6 4PZ 0.00000 0.00000 -0.03602 0.00000 0.00000
|
||
|
7 5PX 0.00000 0.00000 0.00000 1.12535 0.00000
|
||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 1.12535
|
||
|
9 5PZ 0.00000 0.00000 -0.58420 0.00000 0.00000
|
||
|
10 6D 0 0.00000 0.00000 0.02555 0.00000 0.00000
|
||
|
11 6D+1 0.00000 0.00000 0.00000 -0.03301 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03301
|
||
|
13 6D+2 0.00000 0.00837 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00837 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00000 0.00000 -0.03282 0.00000 0.00000
|
||
|
16 2S 0.00000 0.00000 -0.13328 0.00000 0.00000
|
||
|
17 3S 0.00000 0.00000 -0.60648 0.00000 0.00000
|
||
|
18 4S 0.00000 0.00000 0.94604 0.00000 0.00000
|
||
|
19 5PX 0.00000 0.00000 0.00000 -0.01204 0.00000
|
||
|
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.01204
|
||
|
21 5PZ 0.00000 0.00000 -0.01458 0.00000 0.00000
|
||
|
22 6PX 0.00000 0.00000 0.00000 0.08048 0.00000
|
||
|
23 6PY 0.00000 0.00000 0.00000 0.00000 0.08048
|
||
|
24 6PZ 0.00000 0.00000 0.09300 0.00000 0.00000
|
||
|
25 7PX 0.00000 0.00000 0.00000 -0.29718 0.00000
|
||
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.29718
|
||
|
27 7PZ 0.00000 0.00000 -0.56049 0.00000 0.00000
|
||
|
28 8D 0 0.00000 0.00000 1.01073 0.00000 0.00000
|
||
|
29 8D+1 0.00000 0.00000 0.00000 0.36319 0.00000
|
||
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.36319
|
||
|
31 8D+2 0.00000 0.99989 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.99989 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.56480 2.37847 3.94606 3.94606 3.96213
|
||
|
1 1 F 1S -0.02582 0.03168 0.00000 0.00000 0.00000
|
||
|
2 2S 0.38526 -1.67428 0.00000 0.00000 0.00000
|
||
|
3 3S -0.37667 2.31033 0.00000 0.00000 0.00000
|
||
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.03843
|
||
|
6 4PZ -0.90400 -0.29613 0.00000 0.00000 0.00000
|
||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.06202
|
||
|
9 5PZ 1.08496 0.96584 0.00000 0.00000 0.00000
|
||
|
10 6D 0 -0.03616 -0.14727 0.00000 0.00000 0.00000
|
||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 1.00249
|
||
|
13 6D+2 0.00000 0.00000 0.00000 1.00001 0.00000
|
||
|
14 6D-2 0.00000 0.00000 1.00001 0.00000 0.00000
|
||
|
15 2 Cl 1S -0.01897 0.01434 0.00000 0.00000 0.00000
|
||
|
16 2S -0.02429 0.16515 0.00000 0.00000 0.00000
|
||
|
17 3S -0.28830 0.40924 0.00000 0.00000 0.00000
|
||
|
18 4S 0.02272 -1.12310 0.00000 0.00000 0.00000
|
||
|
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00454
|
||
|
21 5PZ -0.06930 -0.05061 0.00000 0.00000 0.00000
|
||
|
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 6PY 0.00000 0.00000 0.00000 0.00000 0.00131
|
||
|
24 6PZ 0.37742 0.19380 0.00000 0.00000 0.00000
|
||
|
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.06569
|
||
|
27 7PZ -0.13335 0.76601 0.00000 0.00000 0.00000
|
||
|
28 8D 0 0.08266 -0.51913 0.00000 0.00000 0.00000
|
||
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.12686
|
||
|
31 8D+2 0.00000 0.00000 0.00000 -0.01785 0.00000
|
||
|
32 8D-2 0.00000 0.00000 -0.01785 0.00000 0.00000
|
||
|
31 32
|
||
|
V V
|
||
|
Eigenvalues -- 3.96213 4.20286
|
||
|
1 1 F 1S 0.00000 -0.00626
|
||
|
2 2S 0.00000 -0.37924
|
||
|
3 3S 0.00000 0.63888
|
||
|
4 4PX -0.03843 0.00000
|
||
|
5 4PY 0.00000 0.00000
|
||
|
6 4PZ 0.00000 -0.12307
|
||
|
7 5PX 0.06202 0.00000
|
||
|
8 5PY 0.00000 0.00000
|
||
|
9 5PZ 0.00000 0.43540
|
||
|
10 6D 0 0.00000 1.01475
|
||
|
11 6D+1 1.00249 0.00000
|
||
|
12 6D-1 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00000 -0.00335
|
||
|
16 2S 0.00000 0.06691
|
||
|
17 3S 0.00000 0.05430
|
||
|
18 4S 0.00000 -0.37983
|
||
|
19 5PX 0.00454 0.00000
|
||
|
20 5PY 0.00000 0.00000
|
||
|
21 5PZ 0.00000 -0.07119
|
||
|
22 6PX 0.00131 0.00000
|
||
|
23 6PY 0.00000 0.00000
|
||
|
24 6PZ 0.00000 0.25650
|
||
|
25 7PX -0.06569 0.00000
|
||
|
26 7PY 0.00000 0.00000
|
||
|
27 7PZ 0.00000 0.19944
|
||
|
28 8D 0 0.00000 -0.35221
|
||
|
29 8D+1 0.12686 0.00000
|
||
|
30 8D-1 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 1.04879
|
||
|
2 2S -0.10280 0.25329
|
||
|
3 3S -0.13886 0.29189 0.33832
|
||
|
4 4PX 0.00000 0.00000 0.00000 0.46137
|
||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.46137
|
||
|
6 4PZ 0.01558 -0.03944 -0.05509 0.00000 0.00000
|
||
|
7 5PX 0.00000 0.00000 0.00000 0.32379 0.00000
|
||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32379
|
||
|
9 5PZ 0.00767 -0.02492 -0.03473 0.00000 0.00000
|
||
|
10 6D 0 -0.00082 0.00071 0.00020 0.00000 0.00000
|
||
|
11 6D+1 0.00000 0.00000 0.00000 0.00865 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00865
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00076 -0.00195 -0.00524 0.00000 0.00000
|
||
|
16 2S -0.00265 0.00622 0.01778 0.00000 0.00000
|
||
|
17 3S 0.00614 -0.01538 -0.03664 0.00000 0.00000
|
||
|
18 4S 0.01043 -0.01934 -0.03994 0.00000 0.00000
|
||
|
19 5PX 0.00000 0.00000 0.00000 0.01452 0.00000
|
||
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.01452
|
||
|
21 5PZ -0.00361 0.00534 0.00489 0.00000 0.00000
|
||
|
22 6PX 0.00000 0.00000 0.00000 -0.04240 0.00000
|
||
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04240
|
||
|
24 6PZ 0.00522 -0.00591 -0.00341 0.00000 0.00000
|
||
|
25 7PX 0.00000 0.00000 0.00000 -0.03884 0.00000
|
||
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03884
|
||
|
27 7PZ -0.00184 0.00426 0.00541 0.00000 0.00000
|
||
|
28 8D 0 -0.00352 0.00734 0.00740 0.00000 0.00000
|
||
|
29 8D+1 0.00000 0.00000 0.00000 -0.02698 0.00000
|
||
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02698
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 4PZ 0.26736
|
||
|
7 5PX 0.00000 0.22805
|
||
|
8 5PY 0.00000 0.00000 0.22805
|
||
|
9 5PZ 0.19350 0.00000 0.00000 0.14084
|
||
|
10 6D 0 0.01209 0.00000 0.00000 0.00865 0.00060
|
||
|
11 6D+1 0.00000 0.00586 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00586 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00367 0.00000 0.00000 0.00056 0.00070
|
||
|
16 2S -0.00787 0.00000 0.00000 0.00167 -0.00234
|
||
|
17 3S 0.02730 0.00000 0.00000 0.00541 0.00386
|
||
|
18 4S -0.03883 0.00000 0.00000 -0.04352 0.00092
|
||
|
19 5PX 0.00000 0.01778 0.00000 0.00000 0.00000
|
||
|
20 5PY 0.00000 0.00000 0.01778 0.00000 0.00000
|
||
|
21 5PZ 0.08333 0.00000 0.00000 0.06210 0.00356
|
||
|
22 6PX 0.00000 -0.04912 0.00000 0.00000 0.00000
|
||
|
23 6PY 0.00000 0.00000 -0.04912 0.00000 0.00000
|
||
|
24 6PZ -0.19514 0.00000 0.00000 -0.14472 -0.00860
|
||
|
25 7PX 0.00000 -0.04069 0.00000 0.00000 0.00000
|
||
|
26 7PY 0.00000 0.00000 -0.04069 0.00000 0.00000
|
||
|
27 7PZ -0.07597 0.00000 0.00000 -0.05689 -0.00316
|
||
|
28 8D 0 0.03774 0.00000 0.00000 0.02779 0.00178
|
||
|
29 8D+1 0.00000 -0.01892 0.00000 0.00000 0.00000
|
||
|
30 8D-1 0.00000 0.00000 -0.01892 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 6D+1 0.00022
|
||
|
12 6D-1 0.00000 0.00022
|
||
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08810
|
||
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.32008
|
||
|
17 3S 0.00000 0.00000 0.00000 0.00000 0.03590
|
||
|
18 4S 0.00000 0.00000 0.00000 0.00000 0.04875
|
||
|
19 5PX -0.00174 0.00000 0.00000 0.00000 0.00000
|
||
|
20 5PY 0.00000 -0.00174 0.00000 0.00000 0.00000
|
||
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00293
|
||
|
22 6PX 0.00428 0.00000 0.00000 0.00000 0.00000
|
||
|
23 6PY 0.00000 0.00428 0.00000 0.00000 0.00000
|
||
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00705
|
||
|
25 7PX 0.00279 0.00000 0.00000 0.00000 0.00000
|
||
|
26 7PY 0.00000 0.00279 0.00000 0.00000 0.00000
|
||
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00450
|
||
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00055
|
||
|
29 8D+1 -0.00051 0.00000 0.00000 0.00000 0.00000
|
||
|
30 8D-1 0.00000 -0.00051 0.00000 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 2S 1.16495
|
||
|
17 3S -0.12276 0.27734
|
||
|
18 4S -0.17582 0.28709 0.31693
|
||
|
19 5PX 0.00000 0.00000 0.00000 1.07589
|
||
|
20 5PY 0.00000 0.00000 0.00000 0.00000 1.07589
|
||
|
21 5PZ 0.01176 -0.01696 -0.03863 0.00000 0.00000
|
||
|
22 6PX 0.00000 0.00000 0.00000 -0.18881 0.00000
|
||
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.18881
|
||
|
24 6PZ -0.02880 0.03901 0.09289 0.00000 0.00000
|
||
|
25 7PX 0.00000 0.00000 0.00000 -0.12945 0.00000
|
||
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.12945
|
||
|
27 7PZ -0.01738 0.02731 0.04868 0.00000 0.00000
|
||
|
28 8D 0 0.00271 -0.00226 -0.01268 0.00000 0.00000
|
||
|
29 8D+1 0.00000 0.00000 0.00000 -0.00102 0.00000
|
||
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00102
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 5PZ 1.02717
|
||
|
22 6PX 0.00000 0.46788
|
||
|
23 6PY 0.00000 0.00000 0.46788
|
||
|
24 6PZ -0.06518 0.00000 0.00000 0.15937
|
||
|
25 7PX 0.00000 0.32534 0.00000 0.00000 0.22642
|
||
|
26 7PY 0.00000 0.00000 0.32534 0.00000 0.00000
|
||
|
27 7PZ -0.02696 0.00000 0.00000 0.06373 0.00000
|
||
|
28 8D 0 0.01271 0.00000 0.00000 -0.03052 0.00000
|
||
|
29 8D+1 0.00000 0.00201 0.00000 0.00000 0.00195
|
||
|
30 8D-1 0.00000 0.00000 0.00201 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 7PY 0.22642
|
||
|
27 7PZ 0.00000 0.02621
|
||
|
28 8D 0 0.00000 -0.01179 0.00611
|
||
|
29 8D+1 0.00000 0.00000 0.00000 0.00158
|
||
|
30 8D-1 0.00195 0.00000 0.00000 0.00000 0.00158
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32
|
||
|
31 8D+2 0.00000
|
||
|
32 8D-2 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 1.04879
|
||
|
2 2S -0.10280 0.25329
|
||
|
3 3S -0.13886 0.29189 0.33832
|
||
|
4 4PX 0.00000 0.00000 0.00000 0.46137
|
||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.46137
|
||
|
6 4PZ 0.01558 -0.03944 -0.05509 0.00000 0.00000
|
||
|
7 5PX 0.00000 0.00000 0.00000 0.32379 0.00000
|
||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32379
|
||
|
9 5PZ 0.00767 -0.02492 -0.03473 0.00000 0.00000
|
||
|
10 6D 0 -0.00082 0.00071 0.00020 0.00000 0.00000
|
||
|
11 6D+1 0.00000 0.00000 0.00000 0.00865 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00865
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00076 -0.00195 -0.00524 0.00000 0.00000
|
||
|
16 2S -0.00265 0.00622 0.01778 0.00000 0.00000
|
||
|
17 3S 0.00614 -0.01538 -0.03664 0.00000 0.00000
|
||
|
18 4S 0.01043 -0.01934 -0.03994 0.00000 0.00000
|
||
|
19 5PX 0.00000 0.00000 0.00000 0.01452 0.00000
|
||
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.01452
|
||
|
21 5PZ -0.00361 0.00534 0.00489 0.00000 0.00000
|
||
|
22 6PX 0.00000 0.00000 0.00000 -0.04240 0.00000
|
||
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04240
|
||
|
24 6PZ 0.00522 -0.00591 -0.00341 0.00000 0.00000
|
||
|
25 7PX 0.00000 0.00000 0.00000 -0.03884 0.00000
|
||
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03884
|
||
|
27 7PZ -0.00184 0.00426 0.00541 0.00000 0.00000
|
||
|
28 8D 0 -0.00352 0.00734 0.00740 0.00000 0.00000
|
||
|
29 8D+1 0.00000 0.00000 0.00000 -0.02698 0.00000
|
||
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02698
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 4PZ 0.26736
|
||
|
7 5PX 0.00000 0.22805
|
||
|
8 5PY 0.00000 0.00000 0.22805
|
||
|
9 5PZ 0.19350 0.00000 0.00000 0.14084
|
||
|
10 6D 0 0.01209 0.00000 0.00000 0.00865 0.00060
|
||
|
11 6D+1 0.00000 0.00586 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00586 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00367 0.00000 0.00000 0.00056 0.00070
|
||
|
16 2S -0.00787 0.00000 0.00000 0.00167 -0.00234
|
||
|
17 3S 0.02730 0.00000 0.00000 0.00541 0.00386
|
||
|
18 4S -0.03883 0.00000 0.00000 -0.04352 0.00092
|
||
|
19 5PX 0.00000 0.01778 0.00000 0.00000 0.00000
|
||
|
20 5PY 0.00000 0.00000 0.01778 0.00000 0.00000
|
||
|
21 5PZ 0.08333 0.00000 0.00000 0.06210 0.00356
|
||
|
22 6PX 0.00000 -0.04912 0.00000 0.00000 0.00000
|
||
|
23 6PY 0.00000 0.00000 -0.04912 0.00000 0.00000
|
||
|
24 6PZ -0.19514 0.00000 0.00000 -0.14472 -0.00860
|
||
|
25 7PX 0.00000 -0.04069 0.00000 0.00000 0.00000
|
||
|
26 7PY 0.00000 0.00000 -0.04069 0.00000 0.00000
|
||
|
27 7PZ -0.07597 0.00000 0.00000 -0.05689 -0.00316
|
||
|
28 8D 0 0.03774 0.00000 0.00000 0.02779 0.00178
|
||
|
29 8D+1 0.00000 -0.01892 0.00000 0.00000 0.00000
|
||
|
30 8D-1 0.00000 0.00000 -0.01892 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 6D+1 0.00022
|
||
|
12 6D-1 0.00000 0.00022
|
||
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08810
|
||
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.32008
|
||
|
17 3S 0.00000 0.00000 0.00000 0.00000 0.03590
|
||
|
18 4S 0.00000 0.00000 0.00000 0.00000 0.04875
|
||
|
19 5PX -0.00174 0.00000 0.00000 0.00000 0.00000
|
||
|
20 5PY 0.00000 -0.00174 0.00000 0.00000 0.00000
|
||
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00293
|
||
|
22 6PX 0.00428 0.00000 0.00000 0.00000 0.00000
|
||
|
23 6PY 0.00000 0.00428 0.00000 0.00000 0.00000
|
||
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00705
|
||
|
25 7PX 0.00279 0.00000 0.00000 0.00000 0.00000
|
||
|
26 7PY 0.00000 0.00279 0.00000 0.00000 0.00000
|
||
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00450
|
||
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00055
|
||
|
29 8D+1 -0.00051 0.00000 0.00000 0.00000 0.00000
|
||
|
30 8D-1 0.00000 -0.00051 0.00000 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 2S 1.16495
|
||
|
17 3S -0.12276 0.27734
|
||
|
18 4S -0.17582 0.28709 0.31693
|
||
|
19 5PX 0.00000 0.00000 0.00000 1.07589
|
||
|
20 5PY 0.00000 0.00000 0.00000 0.00000 1.07589
|
||
|
21 5PZ 0.01176 -0.01696 -0.03863 0.00000 0.00000
|
||
|
22 6PX 0.00000 0.00000 0.00000 -0.18881 0.00000
|
||
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.18881
|
||
|
24 6PZ -0.02880 0.03901 0.09289 0.00000 0.00000
|
||
|
25 7PX 0.00000 0.00000 0.00000 -0.12945 0.00000
|
||
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.12945
|
||
|
27 7PZ -0.01738 0.02731 0.04868 0.00000 0.00000
|
||
|
28 8D 0 0.00271 -0.00226 -0.01268 0.00000 0.00000
|
||
|
29 8D+1 0.00000 0.00000 0.00000 -0.00102 0.00000
|
||
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00102
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 5PZ 1.02717
|
||
|
22 6PX 0.00000 0.46788
|
||
|
23 6PY 0.00000 0.00000 0.46788
|
||
|
24 6PZ -0.06518 0.00000 0.00000 0.15937
|
||
|
25 7PX 0.00000 0.32534 0.00000 0.00000 0.22642
|
||
|
26 7PY 0.00000 0.00000 0.32534 0.00000 0.00000
|
||
|
27 7PZ -0.02696 0.00000 0.00000 0.06373 0.00000
|
||
|
28 8D 0 0.01271 0.00000 0.00000 -0.03052 0.00000
|
||
|
29 8D+1 0.00000 0.00201 0.00000 0.00000 0.00195
|
||
|
30 8D-1 0.00000 0.00000 0.00201 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 7PY 0.22642
|
||
|
27 7PZ 0.00000 0.02621
|
||
|
28 8D 0 0.00000 -0.01179 0.00611
|
||
|
29 8D+1 0.00000 0.00000 0.00000 0.00158
|
||
|
30 8D-1 0.00195 0.00000 0.00000 0.00000 0.00158
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32
|
||
|
31 8D+2 0.00000
|
||
|
32 8D-2 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 2.09757
|
||
|
2 2S -0.04757 0.50659
|
||
|
3 3S -0.05138 0.46090 0.67665
|
||
|
4 4PX 0.00000 0.00000 0.00000 0.92274
|
||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.92274
|
||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PX 0.00000 0.00000 0.00000 0.31754 0.00000
|
||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31754
|
||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
16 2S 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
17 3S 0.00003 -0.00089 -0.00933 0.00000 0.00000
|
||
|
18 4S 0.00038 -0.00435 -0.02098 0.00000 0.00000
|
||
|
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 5PZ 0.00000 -0.00001 -0.00016 0.00000 0.00000
|
||
|
22 6PX 0.00000 0.00000 0.00000 -0.00114 0.00000
|
||
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00114
|
||
|
24 6PZ -0.00007 0.00080 0.00135 0.00000 0.00000
|
||
|
25 7PX 0.00000 0.00000 0.00000 -0.00470 0.00000
|
||
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00470
|
||
|
27 7PZ 0.00019 -0.00243 -0.00551 0.00000 0.00000
|
||
|
28 8D 0 -0.00009 0.00165 0.00304 0.00000 0.00000
|
||
|
29 8D+1 0.00000 0.00000 0.00000 0.00212 0.00000
|
||
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00212
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 4PZ 0.53472
|
||
|
7 5PX 0.00000 0.45609
|
||
|
8 5PY 0.00000 0.00000 0.45609
|
||
|
9 5PZ 0.18976 0.00000 0.00000 0.28167
|
||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00120
|
||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
16 2S -0.00001 0.00000 0.00000 0.00024 0.00000
|
||
|
17 3S 0.00228 0.00000 0.00000 0.00329 0.00034
|
||
|
18 4S -0.00600 0.00000 0.00000 -0.03232 0.00007
|
||
|
19 5PX 0.00000 0.00036 0.00000 0.00000 0.00000
|
||
|
20 5PY 0.00000 0.00000 0.00036 0.00000 0.00000
|
||
|
21 5PZ -0.00024 0.00000 0.00000 -0.00624 -0.00002
|
||
|
22 6PX 0.00000 -0.01127 0.00000 0.00000 0.00000
|
||
|
23 6PY 0.00000 0.00000 -0.01127 0.00000 0.00000
|
||
|
24 6PZ 0.03417 0.00000 0.00000 0.10370 0.00142
|
||
|
25 7PX 0.00000 -0.02351 0.00000 0.00000 0.00000
|
||
|
26 7PY 0.00000 0.00000 -0.02351 0.00000 0.00000
|
||
|
27 7PZ 0.01665 0.00000 0.00000 0.03711 0.00013
|
||
|
28 8D 0 0.01054 0.00000 0.00000 0.01387 0.00046
|
||
|
29 8D+1 0.00000 0.00730 0.00000 0.00000 0.00000
|
||
|
30 8D-1 0.00000 0.00000 0.00730 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 6D+1 0.00043
|
||
|
12 6D-1 0.00000 0.00043
|
||
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17620
|
||
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.17684
|
||
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.00377
|
||
|
18 4S 0.00000 0.00000 0.00000 0.00000 0.00452
|
||
|
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 6PX 0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
23 6PY 0.00000 0.00021 0.00000 0.00000 0.00000
|
||
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 7PX 0.00024 0.00000 0.00000 0.00000 0.00000
|
||
|
26 7PY 0.00000 0.00024 0.00000 0.00000 0.00000
|
||
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 8D+1 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
30 8D-1 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 2S 2.32990
|
||
|
17 3S -0.04063 0.55469
|
||
|
18 4S -0.10816 0.48437 0.63386
|
||
|
19 5PX 0.00000 0.00000 0.00000 2.15179
|
||
|
20 5PY 0.00000 0.00000 0.00000 0.00000 2.15179
|
||
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 6PX 0.00000 0.00000 0.00000 -0.12847 0.00000
|
||
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.12847
|
||
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 7PX 0.00000 0.00000 0.00000 -0.02319 0.00000
|
||
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02319
|
||
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 5PZ 2.05434
|
||
|
22 6PX 0.00000 0.93576
|
||
|
23 6PY 0.00000 0.00000 0.93576
|
||
|
24 6PZ -0.04435 0.00000 0.00000 0.31874
|
||
|
25 7PX 0.00000 0.40302 0.00000 0.00000 0.45284
|
||
|
26 7PY 0.00000 0.00000 0.40302 0.00000 0.00000
|
||
|
27 7PZ -0.00483 0.00000 0.00000 0.07894 0.00000
|
||
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 7PY 0.45284
|
||
|
27 7PZ 0.00000 0.05241
|
||
|
28 8D 0 0.00000 0.00000 0.01223
|
||
|
29 8D+1 0.00000 0.00000 0.00000 0.00316
|
||
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00316
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32
|
||
|
31 8D+2 0.00000
|
||
|
32 8D-2 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 F 1S 1.99905 0.99953 0.99953 0.00000
|
||
|
2 2S 0.91470 0.45735 0.45735 0.00000
|
||
|
3 3S 1.05516 0.52758 0.52758 0.00000
|
||
|
4 4PX 1.23656 0.61828 0.61828 0.00000
|
||
|
5 4PY 1.23656 0.61828 0.61828 0.00000
|
||
|
6 4PZ 0.78187 0.39094 0.39094 0.00000
|
||
|
7 5PX 0.74652 0.37326 0.37326 0.00000
|
||
|
8 5PY 0.74652 0.37326 0.37326 0.00000
|
||
|
9 5PZ 0.59110 0.29555 0.29555 0.00000
|
||
|
10 6D 0 0.00361 0.00180 0.00180 0.00000
|
||
|
11 6D+1 0.00095 0.00048 0.00048 0.00000
|
||
|
12 6D-1 0.00095 0.00048 0.00048 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 Cl 1S 2.00009 1.00004 1.00004 0.00000
|
||
|
16 2S 2.00510 1.00255 1.00255 0.00000
|
||
|
17 3S 0.99038 0.49519 0.49519 0.00000
|
||
|
18 4S 0.95139 0.47569 0.47569 0.00000
|
||
|
19 5PX 2.00050 1.00025 1.00025 0.00000
|
||
|
20 5PY 2.00050 1.00025 1.00025 0.00000
|
||
|
21 5PZ 1.99850 0.99925 0.99925 0.00000
|
||
|
22 6PX 1.19811 0.59905 0.59905 0.00000
|
||
|
23 6PY 1.19811 0.59905 0.59905 0.00000
|
||
|
24 6PZ 0.49470 0.24735 0.24735 0.00000
|
||
|
25 7PX 0.80470 0.40235 0.40235 0.00000
|
||
|
26 7PY 0.80470 0.40235 0.40235 0.00000
|
||
|
27 7PZ 0.17267 0.08633 0.08633 0.00000
|
||
|
28 8D 0 0.04169 0.02085 0.02085 0.00000
|
||
|
29 8D+1 0.01265 0.00633 0.00633 0.00000
|
||
|
30 8D-1 0.01265 0.00633 0.00633 0.00000
|
||
|
31 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 F 9.230515 0.083036
|
||
|
2 Cl 0.083036 16.603413
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 F 0.000000 0.000000
|
||
|
2 Cl 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 F -0.313551 0.000000
|
||
|
2 Cl 0.313551 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 F -0.313551 0.000000
|
||
|
2 Cl 0.313551 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 94.2829
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 1.4346 Tot= 1.4346
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -17.2394 YY= -17.2394 ZZ= -16.0581
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.3938 YY= -0.3938 ZZ= 0.7876
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5597 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -2.1746 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -2.1746 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -15.8819 YYYY= -15.8819 ZZZZ= -63.0756 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -5.2940 XXZZ= -14.3908 YYZZ= -14.3908
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 4.928569409744D+01 E-N=-1.430857427490D+03 KE= 5.588542830135D+02
|
||
|
Symmetry A1 KE= 4.536314765543D+02
|
||
|
Symmetry A2 KE=-8.255043796216D-51
|
||
|
Symmetry B1 KE= 5.261140322959D+01
|
||
|
Symmetry B2 KE= 5.261140322959D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -104.931618 137.134170
|
||
|
2 O -26.355353 37.252789
|
||
|
3 O -10.651975 21.797019
|
||
|
4 O -8.120524 20.615401
|
||
|
5 O -8.114172 20.657899
|
||
|
6 O -8.114172 20.657899
|
||
|
7 O -1.633100 3.772569
|
||
|
8 O -1.105688 3.333154
|
||
|
9 O -0.715611 2.993880
|
||
|
10 O -0.715611 2.993880
|
||
|
11 O -0.685091 2.910637
|
||
|
12 O -0.492658 2.653922
|
||
|
13 O -0.492658 2.653922
|
||
|
14 V 0.068382 2.871255
|
||
|
15 V 0.690679 3.470932
|
||
|
16 V 0.717298 3.049407
|
||
|
17 V 0.717298 3.049407
|
||
|
18 V 0.776658 3.473199
|
||
|
19 V 0.905964 2.405278
|
||
|
20 V 0.905964 2.405278
|
||
|
21 V 0.926607 2.099819
|
||
|
22 V 0.926607 2.099819
|
||
|
23 V 1.141375 2.944695
|
||
|
24 V 1.514976 4.335386
|
||
|
25 V 1.514976 4.335386
|
||
|
26 V 1.564802 4.863058
|
||
|
27 V 2.378469 5.401602
|
||
|
28 V 3.946061 5.741002
|
||
|
29 V 3.946061 5.741002
|
||
|
30 V 3.962129 5.800403
|
||
|
31 V 3.962129 5.800403
|
||
|
32 V 4.202864 6.284186
|
||
|
Total kinetic energy from orbitals= 5.588542830135D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Mon Mar 25 23:54:11 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1F1\LOOS\25-Mar-2019\0
|
||
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275079\\Ve
|
||
|
rsion=ES64L-G09RevD.01\State=1-SG\HF=-558.8441088\MP2=-559.1709257\MP3
|
||
|
=-559.1826389\PUHF=-558.8441088\PMP2-0=-559.1709257\MP4SDQ=-559.187741
|
||
|
5\CCSD=-559.1872922\CCSD(T)=-559.1939988\RMSD=4.911e-09\PG=C*V [C*(F1C
|
||
|
l1)]\\@
|
||
|
|
||
|
|
||
|
THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED
|
||
|
BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE
|
||
|
AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND
|
||
|
POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE
|
||
|
SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES
|
||
|
WITH THE PERSIAN KING.
|
||
|
-- JOHANN JOACHIM BECHER, 1635-1682
|
||
|
ACTA LABORATORII CHYMICA MONACENSIS, 1669
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds.
|
||
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Mon Mar 25 23:54:11 2019.
|