CCL:G: difference in G89 and G03
- From: "Alex Rudn" <rudikk99:_:yahoo.com>
- Subject: CCL:G: difference in G89 and G03
- Date: Thu, 6 Nov 2008 17:04:06 -0500
Sent to CCL by: "Alex Rudn" [rudikk99[#]yahoo.com]
Dear CCLers,
I want to calculate a molecule with different temperatures and in solvent. I
used to do it on old G98 and it worked. Now I submitted the very same file to
G03 and got error massage. Have somebody seen 2this before? How to fix it?
Input file that works in G83 and does not work on G03:
_________________________________
chk=hf_fts_ts_ts.chk
%mem=6MW
%nproc=1
# freq=noraman rb3lyp/3-21g
freq
0 1
H
F 1 R
R=0.9161
--Link1--
%chk=hf_fts_ts_ts
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
300.0 1.0
--Link1--
%chk=hf_fts_ts_ts
#rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=toluene)
--Link1--
%chk=hf_fts_ts_ts
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
350.0 1.0
--Link1--
%chk=hf_fts_ts_ts
#rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=toluene)
--Link1--
%chk=hf_fts_ts_ts
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
400.0 1.0
--Link1--
%chk=hf_fts_ts_ts
#rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=toluene)
______________________________
error msg from G03:
=====================================
it did:
# freq=noraman rb3lyp/3-21g
#rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=toluene)
and on the next step
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
WANTED A FLOATING POINT NUMBER AS INPUT.
FOUND A STRING AS INPUT.
Atom number 2, atomic number 1: [1]
?
Error termination via Lnk1e in
/usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l101.exe at Mon Oct 27 14:46:09
2008.
Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr=
1
output file of G98:
======================================
Entering Link 1 = C:\G98W\l1.exe PID= 5076.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) 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 DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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 98, Revision A.9,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000
26-Oct-2008
*********************************************
%chk=hf_fts_ts_ts.chk
%mem=6MW
%nproc=1
Will use up to 1 processors via shared memory.
Default route: MaxDisk=2000MB
---------------------------
# freq=noraman rb3lyp/3-21g
---------------------------
1/10=4,30=1,38=1/1,3;
2/17=6,18=5,40=1/2;
3/5=5,11=2,25=1,30=1/1,2,3;
4/7=1/1;
5/5=2,38=4,42=-5/2;
8/6=4,11=11,27=262144000/1;
11/6=1,8=1,9=11,15=111,16=11/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
----
freq
----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H
F 1 R
Variables:
R 0.9161
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! R 0.9161 calculate D2E/DX2 analytically !
------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 H
2 2 F 1 0.916100( 1)
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 0.916100
---------------------------------------------------------------------
Stoichiometry FH
Framework group C*V[C*(HF)]
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 1 0 0.000000 0.000000 -0.824490
2 9 0 0.000000 0.000000 0.091610
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 629.2083292 629.2083292
Isotopes: H-1,F-19
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
Projected INDO Guess.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (SG) (SG) (PI) (PI)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410362.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8603303309 A.U. after 9 cycles
Convg = 0.5949D-08 -V/T = 2.0052
S**2 = 0.0000
Range of M.O.s used for correlation: 1 11
NBasis= 11 NAE= 5 NBE= 5 NFC= 0 NFV= 0
NROrb= 11 NOA= 5 NOB= 5 NVA= 6 NVB= 6
G2DrvN: will do 2 atoms at a time, making 1 passes doing MaxLOS=1.
FoFDir used for L=0 through L=1.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 414530.
There are 9 degrees of freedom in the 1st order CPHF.
6 vectors were produced by pass 0.
AX will form 6 AO Fock derivatives at one time.
6 vectors were produced by pass 1.
6 vectors were produced by pass 2.
4 vectors were produced by pass 3.
2 vectors were produced by pass 4.
1 vectors were produced by pass 5.
Inv2: IOpt= 1 Iter= 1 AM= 3.55D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 25 with in-core refinement.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48826 -1.14684 -0.47992 -0.33437 -0.33437
Alpha virt. eigenvalues -- 0.10393 0.94952 1.84906 1.84906 2.01591
Alpha virt. eigenvalues -- 3.28602
Condensed to atoms (all electrons):
1 2
1 H 0.390128 0.202850
2 F 0.202850 9.204172
Total atomic charges:
1
1 H 0.407022
2 F -0.407022
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.8720
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -1.9688 Tot= 1.9688
Quadrupole moment (Debye-Ang):
XX= -5.1297 YY= -5.1297 ZZ= -3.4260
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4149 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1107 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1107 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.4150 YYYY= -2.4150 ZZZZ= -2.8352 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.8050 XXZZ= -1.0693 YYZZ= -1.0693
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.198772231197D+00 E-N=-2.496053658390D+02 KE= 9.934692645369D+01
Symmetry A1 KE= 8.644323163593D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 6.451847408881D+00
Symmetry B2 KE= 6.451847408880D+00
Exact polarizability: 0.419 0.000 0.419 0.000 0.000 3.910
Approx polarizability: 0.402 0.000 0.402 0.000 0.000 4.876
Full mass-weighted force constant matrix:
Low frequencies --- -955.2359 -955.2359 -0.0018 -0.0015 -0.0015 4326.6796
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1
SG
Frequencies -- 4326.6796
Red. masses -- 1.0583
Frc consts -- 11.6727
IR Inten -- 4.2200
Raman Activ -- 0.0000
Depolar -- 0.0000
Atom AN X Y Z
1 1 0.00 0.00 1.00
2 9 0.00 0.00 -0.05
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 9 and mass 18.99840
Molecular mass: 20.00623 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 0.00000 2.86827 2.86827
X 0.00000 0.00000 1.00000
Y 0.00000 1.00000 0.00000
Z 1.00000 0.00000 0.00000
THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURE (KELVIN) 30.19706
ROTATIONAL CONSTANT (GHZ) 629.208329
Zero-point vibrational energy 25879.3 (Joules/Mol)
6.18530 (Kcal/Mol)
VIBRATIONAL TEMPERATURES: 6225.09
(KELVIN)
Zero-point correction= 0.009857 (Hartree/Particle)
Thermal correction to Energy= 0.012217
Thermal correction to Enthalpy= 0.013162
Thermal correction to Gibbs Free Energy= -0.006537
Sum of electronic and zero-point Energies= -99.850473
Sum of electronic and thermal Energies= -99.848113
Sum of electronic and thermal Enthalpies= -99.847169
Sum of electronic and thermal Free Energies= -99.866867
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 7.667 4.968 41.459
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 0.889 2.981 34.922
ROTATIONAL 0.592 1.987 6.538
VIBRATIONAL 6.185 0.000 0.000
Q LOG10(Q) LN(Q)
TOTAL BOT 0.101589D+04 3.006849 6.923525
TOTAL V=0 0.347279D+08 7.540678 17.363054
VIB (BOT) 0.292530D-04 -4.533830 -10.439529
VIB (V=0) 0.100000D+01 0.000000 0.000000
ELECTRONIC 0.100000D+01 0.000000 0.000000
TRANSLATIONAL 0.351729D+07 6.546208 15.073202
ROTATIONAL 0.987348D+01 0.994470 2.289852
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000000000 0.000000000 -0.056865304
2 9 0.000000000 0.000000000 0.056865304
-------------------------------------------------------------------
Cartesian Forces: Max 0.056865304 RMS 0.032831199
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 H
2 F 1 0.056865( 1)
------------------------------------------------------------------------
Internal Forces: Max 0.056865304 RMS 0.056865304
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
R
R 0.67801
Eigenvalues --- 0.67801
Angle between quadratic step and forces= 0.00 degrees.
Linear search not attempted -- first point.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R 1.73118 0.05687 0.00000 0.08387 0.08387 1.81505
Item Value Threshold Converged?
Maximum Force 0.056865 0.000450 NO
RMS Force 0.056865 0.000300 NO
Maximum Displacement 0.083871 0.001800 NO
RMS Displacement 0.083871 0.001200 NO
Predicted change in Energy=-2.384662D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1|UNPC-UNK|Freq|RB3LYP|3-21G|F1H1|PCUSER|26-Oct-2008|1||# FREQ=NORAM
AN RB3LYP/3-21G||freq||0,1|H|F,1,R||R=0.9161||Version=x86-Win32-G98Rev
A.9|State=1-SG|HF=-99.8603303|RMSD=5.949e-009|RMSF=3.283e-002|Dipole=0
.,0.,-0.7745926|DipoleDeriv=0.4474381,0.,0.,0.,0.4474381,0.,0.,0.,0.06
43647,-0.4474381,0.,0.,0.,-0.4474381,0.,0.,0.,-0.0643647|Polar=0.41891
58,0.,0.4189158,0.,0.,3.9097335|PG=C*V [C*(H1F1)]|NImag=0||-0.03304834
,0.,-0.03304834,0.,0.,0.67801288,0.03304834,0.,0.,-0.03304834,0.,0.033
04834,0.,0.,-0.03304834,0.,0.,-0.67801288,0.,0.,0.67801288||0.,0.,0.05
686530,0.,0.,-0.05686530||||a|
THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN.
TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF.
-- HINDU PROVERB
Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 98.
Entering Link 1 = C:\G98W\l1.exe PID= 5408.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) 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 DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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 98, Revision A.9,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000
26-Oct-2008
*********************************************
%chk=hf_fts_ts_ts
Default route: MaxDisk=2000MB
------------------------------------------------------------------
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
------------------------------------------------------------------
1/29=7,38=1/1;
2/40=1/2;
7/8=2,25=11/16;
99/5=2/99;
----
freq
----
Z-Matrix taken from the checkpoint file:
hf_fts_ts_ts.chk
Charge = 0 Multiplicity = 1
H
F,1,R
Variables:
R=0.9161
Recover connectivity data from disk.
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 H
2 2 F 1 0.916100( 1)
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 0.916100
---------------------------------------------------------------------
Stoichiometry FH
Framework group C*V[C*(HF)]
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 1 0 0.000000 0.000000 -0.824490
2 9 0 0.000000 0.000000 0.091610
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 629.2083292 629.2083292
Isotopes: H-1,F-19
Electric field and nuclear coordinate derivatives read from checkpoint file.
Rotating electric field derivatives to standard orientation.
Rotating nuclear coordinate derivatives to standard orientation.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 9 and mass 18.99840
Full mass-weighted force constant matrix:
Low frequencies --- -955.2359 -955.2359 -0.0018 -0.0015 -0.0015 4326.6796
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1
SG
Frequencies -- 4326.6796
Red. masses -- 1.0583
Frc consts -- 11.6727
IR Inten -- 4.2200
Raman Activ -- 0.0000
Depolar -- 0.0000
Atom AN X Y Z
1 1 0.00 0.00 1.00
2 9 0.00 0.00 -0.05
-------------------
- Thermochemistry -
-------------------
Temperature 300.000 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 9 and mass 18.99840
Molecular mass: 20.00623 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 0.00000 2.86827 2.86827
X 0.00000 0.00000 1.00000
Y 0.00000 1.00000 0.00000
Z 1.00000 0.00000 0.00000
THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURE (KELVIN) 30.19706
ROTATIONAL CONSTANT (GHZ) 629.208329
Zero-point vibrational energy 25879.3 (Joules/Mol)
6.18530 (Kcal/Mol)
VIBRATIONAL TEMPERATURES: 6225.09
(KELVIN)
Zero-point correction= 0.009857 (Hartree/Particle)
Thermal correction to Energy= 0.012232
Thermal correction to Enthalpy= 0.013182
Thermal correction to Gibbs Free Energy= -0.006659
Sum of electronic and zero-point Energies= -99.850473
Sum of electronic and thermal Energies= -99.848098
Sum of electronic and thermal Enthalpies= -99.847148
Sum of electronic and thermal Free Energies= -99.866990
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 7.676 4.968 41.502
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 0.894 2.981 34.952
ROTATIONAL 0.596 1.987 6.550
VIBRATIONAL 6.185 0.000 0.000
Q LOG10(Q) LN(Q)
TOTAL BOT 0.110716D+04 3.044210 7.009552
TOTAL V=0 0.354879D+08 7.550081 17.384704
VIB (BOT) 0.311982D-04 -4.505871 -10.375152
VIB (V=0) 0.100000D+01 0.000000 0.000000
ELECTRONIC 0.100000D+01 0.000000 0.000000
TRANSLATIONAL 0.357211D+07 6.552924 15.088666
ROTATIONAL 0.993474D+01 0.997157 2.296038
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000000000 0.000000000 -0.056865304
2 9 0.000000000 0.000000000 0.056865304
-------------------------------------------------------------------
Cartesian Forces: Max 0.056865304 RMS 0.032831199
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 H
2 F 1 0.056865( 1)
------------------------------------------------------------------------
Internal Forces: Max 0.056865304 RMS 0.056865304
This type of calculation cannot be archived.
THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN.
TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF.
-- HINDU PROVERB
Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 98.
Entering Link 1 = C:\G98W\l1.exe PID= 5236.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) 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 DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
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Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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 98, Revision A.9,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000
26-Oct-2008
*********************************************
%chk=hf_fts_ts_ts
Default route: MaxDisk=2000MB
----------------------------------------------------------------------
#rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=to
luene)
----------------------------------------------------------------------
1/8=3,29=7,30=1,38=1/1,17;
2/40=1/2;
3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
4/5=1,7=1,9=2/1;
5/5=2,17=20,32=2,40=100,42=-5,53=14/2;
6/7=2,8=2,9=2,10=2,28=1/1;
1/8=3/17(1);
99/5=1,9=1/99;
3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
4/5=5,7=1,9=2,16=2/1;
5/5=2,17=20,32=2,38=4,40=100,42=-5,53=14/2;
6/7=2,8=2,9=2,10=2,28=1/1;
1/8=3/17(-4);
99/5=1,9=1/99;
----
freq
----
Z-Matrix taken from the checkpoint file:
hf_fts_ts_ts.chk
Charge = 0 Multiplicity = 1
H
F,1,R
Variables:
R=0.9161
Recover connectivity data from disk.
---------------------------------------------------
Reaction Field using a Density IsoSurface Boundary
---------------------------------------------------
First iteration - Do gas phase
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 H
2 2 F 1 0.916100( 1)
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 0.916100
---------------------------------------------------------------------
Stoichiometry FH
Framework group C*V[C*(HF)]
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 1 0 0.000000 0.000000 -0.824490
2 9 0 0.000000 0.000000 0.091610
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 629.2083292 629.2083292
Isotopes: H-1,F-19
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0000000000
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.1987722312 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the checkpoint file:
hf_fts_ts_ts.chk
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
SCF Done: E(RB+HF-LYP) = -99.8603303309 A.U. after 1 cycles
Convg = 0.1449D-09 -V/T = 2.0052
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48826 -1.14684 -0.47992 -0.33437 -0.33437
Alpha virt. eigenvalues -- 0.10393 0.94952 1.84906 1.84906 2.01591
Alpha virt. eigenvalues -- 3.28602
Condensed to atoms (all electrons):
1 2
1 H 0.390128 0.202850
2 F 0.202850 9.204172
Total atomic charges:
1
1 H 0.407022
2 F -0.407022
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.8720
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -1.9688 Tot= 1.9688
Quadrupole moment (Debye-Ang):
XX= -5.1297 YY= -5.1297 ZZ= -3.4260
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4149 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1107 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1107 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.4150 YYYY= -2.4150 ZZZZ= -2.8352 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.8050 XXZZ= -1.0693 YYZZ= -1.0693
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.198772231197D+00 E-N=-2.496053658075D+02 KE= 9.934692643494D+01
--------------------------------------------------
Reaction Field using a Density IsoSurface Boundary
--------------------------------------------------
Epsi= 78.3000 Cont = 0.0010
Will Allow IsoSurface To Relax Throughout
Convergence set to 1.00D-06
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.416383E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823988E+00
Total "Solvent Accessible Surface Area" of Solute = 1.096664E+02
Volume of Solute Cavity = 1.070442E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996458
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.032586
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.275677647123E-02
Iteration number 3 MaxDiff 0.725535189598E-03
Iteration number 4 MaxDiff 0.199345938900E-03
Iteration number 5 MaxDiff 0.750460829954E-04
Iteration number 6 MaxDiff 0.289654848526E-04
Iteration number 7 MaxDiff 0.113976517408E-04
Iteration number 8 MaxDiff 0.454984819191E-05
Iteration number 9 MaxDiff 0.183530983171E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.145960072913E-01
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0699159678
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2337302151 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8719035068 A.U. after 9 cycles
Convg = 0.3742D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48459 -1.14265 -0.47848 -0.33669 -0.33669
Alpha virt. eigenvalues -- 0.13728 0.97396 1.84533 1.84533 2.00687
Alpha virt. eigenvalues -- 3.29057
Condensed to atoms (all electrons):
1 2
1 H 0.331461 0.213564
2 F 0.213564 9.241410
Total atomic charges:
1
1 H 0.454974
2 F -0.454974
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7347
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2175 Tot= 2.2175
Quadrupole moment (Debye-Ang):
XX= -5.1183 YY= -5.1183 ZZ= -3.2642
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7459 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1641 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1641 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3918 YYYY= -2.3918 ZZZZ= -2.4766 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7973 XXZZ= -1.0267 YYZZ= -1.0267
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.233730215094D+00 E-N=-2.497006058524D+02 KE= 9.934396251397D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.337238E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823810E+00
Total "Solvent Accessible Surface Area" of Solute = 1.083502E+02
Volume of Solute Cavity = 1.052086E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996864
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.030342
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.322014572190E-02
Iteration number 3 MaxDiff 0.864963922002E-03
Iteration number 4 MaxDiff 0.226734327729E-03
Iteration number 5 MaxDiff 0.778594022059E-04
Iteration number 6 MaxDiff 0.301794873365E-04
Iteration number 7 MaxDiff 0.119215338637E-04
Iteration number 8 MaxDiff 0.477660165464E-05
Iteration number 9 MaxDiff 0.193379441036E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.213165600221E-02
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0654671060
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2315057842 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8739012611 A.U. after 8 cycles
Convg = 0.3321D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48258 -1.14060 -0.47678 -0.33562 -0.33562
Alpha virt. eigenvalues -- 0.14363 0.97908 1.84618 1.84618 2.00684
Alpha virt. eigenvalues -- 3.29269
Condensed to atoms (all electrons):
1 2
1 H 0.322668 0.214708
2 F 0.214708 9.247917
Total atomic charges:
1
1 H 0.462624
2 F -0.462624
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7150
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2557 Tot= 2.2557
Quadrupole moment (Debye-Ang):
XX= -5.1171 YY= -5.1171 ZZ= -3.2401
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7950 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1718 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1718 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3891 YYYY= -2.3891 ZZZZ= -2.4253 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7964 XXZZ= -1.0209 YYZZ= -1.0209
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.231505784221D+00 E-N=-2.497148926155D+02 KE= 9.934353406069D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.325800E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823829E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081724E+02
Volume of Solute Cavity = 1.049608E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996965
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.030047
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.329427934580E-02
Iteration number 3 MaxDiff 0.887830453341E-03
Iteration number 4 MaxDiff 0.233756092157E-03
Iteration number 5 MaxDiff 0.780845673772E-04
Iteration number 6 MaxDiff 0.302767114606E-04
Iteration number 7 MaxDiff 0.119642910904E-04
Iteration number 8 MaxDiff 0.479569390406E-05
Iteration number 9 MaxDiff 0.194240472956E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.337771508956E-03
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0645975592
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2310710108 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742221148 A.U. after 7 cycles
Convg = 0.3782D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48225 -1.14027 -0.47649 -0.33544 -0.33544
Alpha virt. eigenvalues -- 0.14464 0.97991 1.84633 1.84633 2.00685
Alpha virt. eigenvalues -- 3.29303
Condensed to atoms (all electrons):
1 2
1 H 0.321292 0.214874
2 F 0.214874 9.248960
Total atomic charges:
1
1 H 0.463834
2 F -0.463834
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7120
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2616 Tot= 2.2616
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2363
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8027 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1730 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1730 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3887 YYYY= -2.3887 ZZZZ= -2.4174 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0200 YYZZ= -1.0200
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.231071010812D+00 E-N=-2.497171307827D+02 KE= 9.934346882179D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.324018E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081451E+02
Volume of Solute Cavity = 1.049227E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996982
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.030002
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330600539078E-02
Iteration number 3 MaxDiff 0.891462005766E-03
Iteration number 4 MaxDiff 0.234875877114E-03
Iteration number 5 MaxDiff 0.781144643415E-04
Iteration number 6 MaxDiff 0.302896139882E-04
Iteration number 7 MaxDiff 0.119700020270E-04
Iteration number 8 MaxDiff 0.479827160205E-05
Iteration number 9 MaxDiff 0.194358201331E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.533359068981E-04
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0644563775
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2310004200 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742728728 A.U. after 6 cycles
Convg = 0.4392D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48219 -1.14022 -0.47645 -0.33541 -0.33541
Alpha virt. eigenvalues -- 0.14480 0.98004 1.84636 1.84636 2.00685
Alpha virt. eigenvalues -- 3.29309
Condensed to atoms (all electrons):
1 2
1 H 0.321076 0.214900
2 F 0.214900 9.249125
Total atomic charges:
1
1 H 0.464025
2 F -0.464025
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7115
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2626 Tot= 2.2626
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2357
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8039 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1731 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1731 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3886 YYYY= -2.3886 ZZZZ= -2.4161 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0198 YYZZ= -1.0198
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.231000419972D+00 E-N=-2.497174834228D+02 KE= 9.934345857498D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323738E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081407E+02
Volume of Solute Cavity = 1.049166E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996984
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.029994
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330785169566E-02
Iteration number 3 MaxDiff 0.892033013694E-03
Iteration number 4 MaxDiff 0.235051694077E-03
Iteration number 5 MaxDiff 0.781196016044E-04
Iteration number 6 MaxDiff 0.302918417662E-04
Iteration number 7 MaxDiff 0.119709876323E-04
Iteration number 8 MaxDiff 0.479871469228E-05
Iteration number 9 MaxDiff 0.194378320212E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.840557253571E-05
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0644341336
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2309892980 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742808845 A.U. after 5 cycles
Convg = 0.7063D-09 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48219 -1.14021 -0.47644 -0.33540 -0.33540
Alpha virt. eigenvalues -- 0.14482 0.98006 1.84636 1.84636 2.00685
Alpha virt. eigenvalues -- 3.29310
Condensed to atoms (all electrons):
1 2
1 H 0.321041 0.214904
2 F 0.214904 9.249151
Total atomic charges:
1
1 H 0.464055
2 F -0.464055
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7114
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2627 Tot= 2.2627
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2356
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8041 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1732 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1732 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3886 YYYY= -2.3886 ZZZZ= -2.4159 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0198 YYZZ= -1.0198
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.230989297989D+00 E-N=-2.497175390404D+02 KE= 9.934345696253D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323694E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081400E+02
Volume of Solute Cavity = 1.049157E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996985
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.029993
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330814174613E-02
Iteration number 3 MaxDiff 0.892122593297E-03
Iteration number 4 MaxDiff 0.235079238077E-03
Iteration number 5 MaxDiff 0.781205177216E-04
Iteration number 6 MaxDiff 0.302922446056E-04
Iteration number 7 MaxDiff 0.119711675758E-04
Iteration number 8 MaxDiff 0.479879606408E-05
Iteration number 9 MaxDiff 0.194382026560E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.132108486471E-05
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0644305450
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2309875037 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742821434 A.U. after 5 cycles
Convg = 0.3346D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48219 -1.14021 -0.47644 -0.33540 -0.33540
Alpha virt. eigenvalues -- 0.14483 0.98006 1.84636 1.84636 2.00685
Alpha virt. eigenvalues -- 3.29310
Condensed to atoms (all electrons):
1 2
1 H 0.321036 0.214905
2 F 0.214905 9.249155
Total atomic charges:
1
1 H 0.464059
2 F -0.464059
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7114
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2628 Tot= 2.2628
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2356
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8042 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1732 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1732 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3886 YYYY= -2.3886 ZZZZ= -2.4159 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0198 YYZZ= -1.0198
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.230987503677D+00 E-N=-2.497175478024D+02 KE= 9.934345672267D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323686E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081399E+02
Volume of Solute Cavity = 1.049156E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996985
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.029993
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330819214190E-02
Iteration number 3 MaxDiff 0.892139125662E-03
Iteration number 4 MaxDiff 0.235084640125E-03
Iteration number 5 MaxDiff 0.781201281739E-04
Iteration number 6 MaxDiff 0.302920674486E-04
Iteration number 7 MaxDiff 0.119710903475E-04
Iteration number 8 MaxDiff 0.479876327650E-05
Iteration number 9 MaxDiff 0.194380658044E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.222628571259E-06
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Convergence Achieved.
1|1|UNPC-UNK|SP|RB3LYP|3-21G|F1H1|PCUSER|26-Oct-2008|0||#RB3LYP/3-21G
SCF=TIGHT GUESS=READ GEOM=ALLCHECK SCRF=(IPCM,SOLVENT=TOLUENE)||freq||
0,1|H|F,1,0.9161||Version=x86-Win32-G98RevA.9|State=1-SG|HF=-99.874282
1|RMSD=3.346e-009|Dipole=0.,0.,-0.8902332|PG=C*V [C*(H1F1)]|||a|
THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN.
TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF.
-- HINDU PROVERB
Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 98.
Entering Link 1 = C:\G98W\l1.exe PID= 408.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) 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 DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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 98, Revision A.9,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000
26-Oct-2008
*********************************************
%chk=hf_fts_ts_ts
Default route: MaxDisk=2000MB
------------------------------------------------------------------
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
------------------------------------------------------------------
1/29=7,38=1/1;
2/40=1/2;
7/8=2,25=11/16;
99/5=2/99;
----
freq
----
Z-Matrix taken from the checkpoint file:
hf_fts_ts_ts.chk
Charge = 0 Multiplicity = 1
H
F,1,R
Variables:
R=0.9161
Recover connectivity data from disk.
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 H
2 2 F 1 0.916100( 1)
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 0.916100
---------------------------------------------------------------------
Stoichiometry FH
Framework group C*V[C*(HF)]
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 1 0 0.000000 0.000000 -0.824490
2 9 0 0.000000 0.000000 0.091610
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 629.2083292 629.2083292
Isotopes: H-1,F-19
Electric field and nuclear coordinate derivatives read from checkpoint file.
Rotating electric field derivatives to standard orientation.
Rotating nuclear coordinate derivatives to standard orientation.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 9 and mass 18.99840
Full mass-weighted force constant matrix:
Low frequencies --- -955.2359 -955.2359 -0.0018 -0.0015 -0.0015 4326.6796
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1
SG
Frequencies -- 4326.6796
Red. masses -- 1.0583
Frc consts -- 11.6727
IR Inten -- 0.0000
Raman Activ -- 0.0000
Depolar -- 0.0000
Atom AN X Y Z
1 1 0.00 0.00 1.00
2 9 0.00 0.00 -0.05
-------------------
- Thermochemistry -
-------------------
Temperature 350.000 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 9 and mass 18.99840
Molecular mass: 20.00623 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 0.00000 2.86827 2.86827
X 0.00000 0.00000 1.00000
Y 0.00000 1.00000 0.00000
Z 1.00000 0.00000 0.00000
THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURE (KELVIN) 30.19706
ROTATIONAL CONSTANT (GHZ) 629.208329
Zero-point vibrational energy 25879.3 (Joules/Mol)
6.18530 (Kcal/Mol)
VIBRATIONAL TEMPERATURES: 6225.09
(KELVIN)
Zero-point correction= 0.009857 (Hartree/Particle)
Thermal correction to Energy= 0.012628
Thermal correction to Enthalpy= 0.013736
Thermal correction to Gibbs Free Energy= -0.010010
Sum of electronic and zero-point Energies= -99.864425
Sum of electronic and thermal Energies= -99.861654
Sum of electronic and thermal Enthalpies= -99.860546
Sum of electronic and thermal Free Energies= -99.884292
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 7.924 4.968 42.575
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 1.043 2.981 35.718
ROTATIONAL 0.696 1.987 6.856
VIBRATIONAL 6.185 0.000 0.000
Q LOG10(Q) LN(Q)
TOTAL BOT 0.836025D+04 3.922219 9.031244
TOTAL V=0 0.608688D+08 7.784395 17.924231
VIB (BOT) 0.137349D-03 -3.862175 -8.892987
VIB (V=0) 0.100000D+01 0.000000 0.000000
ELECTRONIC 0.100000D+01 0.000000 0.000000
TRANSLATIONAL 0.525160D+07 6.720291 15.474043
ROTATIONAL 0.115905D+02 1.064103 2.450188
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000000000 0.000000000 0.000000000
2 9 0.000000000 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000000000 RMS 0.000000000
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 H
2 F 1 0.000000( 1)
------------------------------------------------------------------------
Internal Forces: Max 0.000000000 RMS 0.000000000
This type of calculation cannot be archived.
THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN.
TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF.
-- HINDU PROVERB
Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 98.
Entering Link 1 = C:\G98W\l1.exe PID= 3300.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) 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 DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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 98, Revision A.9,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000
26-Oct-2008
*********************************************
%chk=hf_fts_ts_ts
Default route: MaxDisk=2000MB
----------------------------------------------------------------------
#rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=to
luene)
----------------------------------------------------------------------
1/8=3,29=7,30=1,38=1/1,17;
2/40=1/2;
3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
4/5=1,7=1,9=2/1;
5/5=2,17=20,32=2,40=100,42=-5,53=14/2;
6/7=2,8=2,9=2,10=2,28=1/1;
1/8=3/17(1);
99/5=1,9=1/99;
3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
4/5=5,7=1,9=2,16=2/1;
5/5=2,17=20,32=2,38=4,40=100,42=-5,53=14/2;
6/7=2,8=2,9=2,10=2,28=1/1;
1/8=3/17(-4);
99/5=1,9=1/99;
----
freq
----
Z-Matrix taken from the checkpoint file:
hf_fts_ts_ts.chk
Charge = 0 Multiplicity = 1
H
F,1,R
Variables:
R=0.9161
Recover connectivity data from disk.
---------------------------------------------------
Reaction Field using a Density IsoSurface Boundary
---------------------------------------------------
First iteration - Do gas phase
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 H
2 2 F 1 0.916100( 1)
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 0.916100
---------------------------------------------------------------------
Stoichiometry FH
Framework group C*V[C*(HF)]
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 1 0 0.000000 0.000000 -0.824490
2 9 0 0.000000 0.000000 0.091610
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 629.2083292 629.2083292
Isotopes: H-1,F-19
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0000000000
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.1987722312 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the checkpoint file:
hf_fts_ts_ts.chk
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
SCF Done: E(RB+HF-LYP) = -99.8603303309 A.U. after 7 cycles
Convg = 0.3970D-09 -V/T = 2.0052
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48826 -1.14684 -0.47992 -0.33437 -0.33437
Alpha virt. eigenvalues -- 0.10393 0.94952 1.84906 1.84906 2.01591
Alpha virt. eigenvalues -- 3.28602
Condensed to atoms (all electrons):
1 2
1 H 0.390128 0.202850
2 F 0.202850 9.204172
Total atomic charges:
1
1 H 0.407022
2 F -0.407022
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.8720
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -1.9688 Tot= 1.9688
Quadrupole moment (Debye-Ang):
XX= -5.1297 YY= -5.1297 ZZ= -3.4260
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4149 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1107 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1107 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.4150 YYYY= -2.4150 ZZZZ= -2.8352 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.8050 XXZZ= -1.0693 YYZZ= -1.0693
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.198772231197D+00 E-N=-2.496053658234D+02 KE= 9.934692644377D+01
--------------------------------------------------
Reaction Field using a Density IsoSurface Boundary
--------------------------------------------------
Epsi= 78.3000 Cont = 0.0010
Will Allow IsoSurface To Relax Throughout
Convergence set to 1.00D-06
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.416383E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823988E+00
Total "Solvent Accessible Surface Area" of Solute = 1.096664E+02
Volume of Solute Cavity = 1.070442E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996458
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.032586
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.275677647282E-02
Iteration number 3 MaxDiff 0.725535189903E-03
Iteration number 4 MaxDiff 0.199345939083E-03
Iteration number 5 MaxDiff 0.750460830754E-04
Iteration number 6 MaxDiff 0.289654848864E-04
Iteration number 7 MaxDiff 0.113976517548E-04
Iteration number 8 MaxDiff 0.454984819764E-05
Iteration number 9 MaxDiff 0.183530983404E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.145960072992E-01
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0699159678
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2337302151 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8719035068 A.U. after 9 cycles
Convg = 0.3742D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48459 -1.14265 -0.47848 -0.33669 -0.33669
Alpha virt. eigenvalues -- 0.13728 0.97396 1.84533 1.84533 2.00687
Alpha virt. eigenvalues -- 3.29057
Condensed to atoms (all electrons):
1 2
1 H 0.331461 0.213564
2 F 0.213564 9.241410
Total atomic charges:
1
1 H 0.454974
2 F -0.454974
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7347
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2175 Tot= 2.2175
Quadrupole moment (Debye-Ang):
XX= -5.1183 YY= -5.1183 ZZ= -3.2642
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7459 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1641 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1641 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3918 YYYY= -2.3918 ZZZZ= -2.4766 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7973 XXZZ= -1.0267 YYZZ= -1.0267
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.233730215120D+00 E-N=-2.497006058525D+02 KE= 9.934396251397D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.337238E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823810E+00
Total "Solvent Accessible Surface Area" of Solute = 1.083502E+02
Volume of Solute Cavity = 1.052086E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996864
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.030342
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.322014572203E-02
Iteration number 3 MaxDiff 0.864963922018E-03
Iteration number 4 MaxDiff 0.226734327726E-03
Iteration number 5 MaxDiff 0.778594022180E-04
Iteration number 6 MaxDiff 0.301794873417E-04
Iteration number 7 MaxDiff 0.119215338659E-04
Iteration number 8 MaxDiff 0.477660165555E-05
Iteration number 9 MaxDiff 0.193379441074E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.213165599496E-02
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0654671061
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2315057842 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8739012611 A.U. after 8 cycles
Convg = 0.3321D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48258 -1.14060 -0.47678 -0.33562 -0.33562
Alpha virt. eigenvalues -- 0.14363 0.97908 1.84618 1.84618 2.00684
Alpha virt. eigenvalues -- 3.29269
Condensed to atoms (all electrons):
1 2
1 H 0.322668 0.214708
2 F 0.214708 9.247917
Total atomic charges:
1
1 H 0.462624
2 F -0.462624
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7150
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2557 Tot= 2.2557
Quadrupole moment (Debye-Ang):
XX= -5.1171 YY= -5.1171 ZZ= -3.2401
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7950 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1718 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1718 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3891 YYYY= -2.3891 ZZZZ= -2.4253 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7964 XXZZ= -1.0209 YYZZ= -1.0209
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.231505784223D+00 E-N=-2.497148926155D+02 KE= 9.934353406069D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.325800E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823829E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081724E+02
Volume of Solute Cavity = 1.049608E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996965
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.030047
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.329427934581E-02
Iteration number 3 MaxDiff 0.887830453342E-03
Iteration number 4 MaxDiff 0.233756092157E-03
Iteration number 5 MaxDiff 0.780845673784E-04
Iteration number 6 MaxDiff 0.302767114611E-04
Iteration number 7 MaxDiff 0.119642910906E-04
Iteration number 8 MaxDiff 0.479569390415E-05
Iteration number 9 MaxDiff 0.194240472960E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.337771508300E-03
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0645975592
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2310710108 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742221148 A.U. after 7 cycles
Convg = 0.3782D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48225 -1.14027 -0.47649 -0.33544 -0.33544
Alpha virt. eigenvalues -- 0.14464 0.97991 1.84633 1.84633 2.00685
Alpha virt. eigenvalues -- 3.29303
Condensed to atoms (all electrons):
1 2
1 H 0.321292 0.214874
2 F 0.214874 9.248960
Total atomic charges:
1
1 H 0.463834
2 F -0.463834
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7120
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2616 Tot= 2.2616
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2363
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8027 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1730 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1730 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3887 YYYY= -2.3887 ZZZZ= -2.4174 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0200 YYZZ= -1.0200
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.231071010812D+00 E-N=-2.497171307827D+02 KE= 9.934346882179D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.324018E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081451E+02
Volume of Solute Cavity = 1.049227E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996982
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.030002
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330600539078E-02
Iteration number 3 MaxDiff 0.891462005766E-03
Iteration number 4 MaxDiff 0.234875877114E-03
Iteration number 5 MaxDiff 0.781144643416E-04
Iteration number 6 MaxDiff 0.302896139882E-04
Iteration number 7 MaxDiff 0.119700020271E-04
Iteration number 8 MaxDiff 0.479827160206E-05
Iteration number 9 MaxDiff 0.194358201332E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.533359068339E-04
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0644563775
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2310004200 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742728728 A.U. after 6 cycles
Convg = 0.4392D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48219 -1.14022 -0.47645 -0.33541 -0.33541
Alpha virt. eigenvalues -- 0.14480 0.98004 1.84636 1.84636 2.00685
Alpha virt. eigenvalues -- 3.29309
Condensed to atoms (all electrons):
1 2
1 H 0.321076 0.214900
2 F 0.214900 9.249125
Total atomic charges:
1
1 H 0.464025
2 F -0.464025
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7115
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2626 Tot= 2.2626
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2357
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8039 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1731 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1731 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3886 YYYY= -2.3886 ZZZZ= -2.4161 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0198 YYZZ= -1.0198
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.231000419972D+00 E-N=-2.497174834228D+02 KE= 9.934345857498D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323738E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081407E+02
Volume of Solute Cavity = 1.049166E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996984
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.029994
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330785169566E-02
Iteration number 3 MaxDiff 0.892033013694E-03
Iteration number 4 MaxDiff 0.235051694077E-03
Iteration number 5 MaxDiff 0.781196016044E-04
Iteration number 6 MaxDiff 0.302918417662E-04
Iteration number 7 MaxDiff 0.119709876323E-04
Iteration number 8 MaxDiff 0.479871469228E-05
Iteration number 9 MaxDiff 0.194378320212E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.840557252927E-05
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0644341336
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2309892980 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742808845 A.U. after 5 cycles
Convg = 0.7063D-09 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48219 -1.14021 -0.47644 -0.33540 -0.33540
Alpha virt. eigenvalues -- 0.14482 0.98006 1.84636 1.84636 2.00685
Alpha virt. eigenvalues -- 3.29310
Condensed to atoms (all electrons):
1 2
1 H 0.321041 0.214904
2 F 0.214904 9.249151
Total atomic charges:
1
1 H 0.464055
2 F -0.464055
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7114
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2627 Tot= 2.2627
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2356
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8041 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1732 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1732 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3886 YYYY= -2.3886 ZZZZ= -2.4159 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0198 YYZZ= -1.0198
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.230989297989D+00 E-N=-2.497175390404D+02 KE= 9.934345696253D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323694E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081400E+02
Volume of Solute Cavity = 1.049157E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996985
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.029993
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330814174613E-02
Iteration number 3 MaxDiff 0.892122593297E-03
Iteration number 4 MaxDiff 0.235079238077E-03
Iteration number 5 MaxDiff 0.781205177216E-04
Iteration number 6 MaxDiff 0.302922446056E-04
Iteration number 7 MaxDiff 0.119711675758E-04
Iteration number 8 MaxDiff 0.479879606408E-05
Iteration number 9 MaxDiff 0.194382026560E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.132108486435E-05
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0644305450
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2309875037 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742821434 A.U. after 5 cycles
Convg = 0.3346D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48219 -1.14021 -0.47644 -0.33540 -0.33540
Alpha virt. eigenvalues -- 0.14483 0.98006 1.84636 1.84636 2.00685
Alpha virt. eigenvalues -- 3.29310
Condensed to atoms (all electrons):
1 2
1 H 0.321036 0.214905
2 F 0.214905 9.249155
Total atomic charges:
1
1 H 0.464059
2 F -0.464059
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7114
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2628 Tot= 2.2628
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2356
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8042 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1732 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1732 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3886 YYYY= -2.3886 ZZZZ= -2.4159 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0198 YYZZ= -1.0198
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.230987503677D+00 E-N=-2.497175478024D+02 KE= 9.934345672267D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323686E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081399E+02
Volume of Solute Cavity = 1.049156E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996985
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.029993
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330819214190E-02
Iteration number 3 MaxDiff 0.892139125662E-03
Iteration number 4 MaxDiff 0.235084640125E-03
Iteration number 5 MaxDiff 0.781201281739E-04
Iteration number 6 MaxDiff 0.302920674486E-04
Iteration number 7 MaxDiff 0.119710903475E-04
Iteration number 8 MaxDiff 0.479876327650E-05
Iteration number 9 MaxDiff 0.194380658044E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.222628571044E-06
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Convergence Achieved.
1|1|UNPC-UNK|SP|RB3LYP|3-21G|F1H1|PCUSER|26-Oct-2008|0||#RB3LYP/3-21G
SCF=TIGHT GUESS=READ GEOM=ALLCHECK SCRF=(IPCM,SOLVENT=TOLUENE)||freq||
0,1|H|F,1,0.9161||Version=x86-Win32-G98RevA.9|State=1-SG|HF=-99.874282
1|RMSD=3.346e-009|Dipole=0.,0.,-0.8902332|PG=C*V [C*(H1F1)]|||a|
WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE,
BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER.
-- LEO BURNETT (AD AGENCY HEAD)
Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 98.
Entering Link 1 = C:\G98W\l1.exe PID= 2440.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) 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 DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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 98, Revision A.9,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000
26-Oct-2008
*********************************************
%chk=hf_fts_ts_ts
Default route: MaxDisk=2000MB
------------------------------------------------------------------
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
------------------------------------------------------------------
1/29=7,38=1/1;
2/40=1/2;
7/8=2,25=11/16;
99/5=2/99;
----
freq
----
Z-Matrix taken from the checkpoint file:
hf_fts_ts_ts.chk
Charge = 0 Multiplicity = 1
H
F,1,R
Variables:
R=0.9161
Recover connectivity data from disk.
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 H
2 2 F 1 0.916100( 1)
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 0.916100
---------------------------------------------------------------------
Stoichiometry FH
Framework group C*V[C*(HF)]
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 1 0 0.000000 0.000000 -0.824490
2 9 0 0.000000 0.000000 0.091610
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 629.2083292 629.2083292
Isotopes: H-1,F-19
Electric field and nuclear coordinate derivatives read from checkpoint file.
Rotating electric field derivatives to standard orientation.
Rotating nuclear coordinate derivatives to standard orientation.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 9 and mass 18.99840
Full mass-weighted force constant matrix:
Low frequencies --- -955.2359 -955.2359 -0.0018 -0.0015 -0.0015 4326.6796
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1
SG
Frequencies -- 4326.6796
Red. masses -- 1.0583
Frc consts -- 11.6727
IR Inten -- 0.0000
Raman Activ -- 0.0000
Depolar -- 0.0000
Atom AN X Y Z
1 1 0.00 0.00 1.00
2 9 0.00 0.00 -0.05
-------------------
- Thermochemistry -
-------------------
Temperature 400.000 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 9 and mass 18.99840
Molecular mass: 20.00623 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 0.00000 2.86827 2.86827
X 0.00000 0.00000 1.00000
Y 0.00000 1.00000 0.00000
Z 1.00000 0.00000 0.00000
THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURE (KELVIN) 30.19706
ROTATIONAL CONSTANT (GHZ) 629.208329
Zero-point vibrational energy 25879.3 (Joules/Mol)
6.18530 (Kcal/Mol)
VIBRATIONAL TEMPERATURES: 6225.09
(KELVIN)
Zero-point correction= 0.009857 (Hartree/Particle)
Thermal correction to Energy= 0.013024
Thermal correction to Enthalpy= 0.014290
Thermal correction to Gibbs Free Energy= -0.013440
Sum of electronic and zero-point Energies= -99.864425
Sum of electronic and thermal Energies= -99.861258
Sum of electronic and thermal Enthalpies= -99.859992
Sum of electronic and thermal Free Energies= -99.887722
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 8.173 4.968 43.503
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 1.192 2.981 36.382
ROTATIONAL 0.795 1.987 7.122
VIBRATIONAL 6.185 0.000 0.000
Q LOG10(Q) LN(Q)
TOTAL BOT 0.405474D+05 4.607963 10.610227
TOTAL V=0 0.971329D+08 7.987367 18.391591
VIB (BOT) 0.417443D-03 -3.379403 -7.781364
VIB (V=0) 0.100000D+01 0.000000 0.000000
ELECTRONIC 0.100000D+01 0.000000 0.000000
TRANSLATIONAL 0.733282D+07 6.865271 15.807871
ROTATIONAL 0.132463D+02 1.122095 2.583720
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000000000 0.000000000 0.000000000
2 9 0.000000000 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000000000 RMS 0.000000000
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 H
2 F 1 0.000000( 1)
------------------------------------------------------------------------
Internal Forces: Max 0.000000000 RMS 0.000000000
This type of calculation cannot be archived.
WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE,
BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER.
-- LEO BURNETT (AD AGENCY HEAD)
Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 98.
Entering Link 1 = C:\G98W\l1.exe PID= 6744.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) 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 DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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 98, Revision A.9,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000
26-Oct-2008
*********************************************
%chk=hf_fts_ts_ts
Default route: MaxDisk=2000MB
----------------------------------------------------------------------
#rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=to
luene)
----------------------------------------------------------------------
1/8=3,29=7,30=1,38=1/1,17;
2/40=1/2;
3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
4/5=1,7=1,9=2/1;
5/5=2,17=20,32=2,40=100,42=-5,53=14/2;
6/7=2,8=2,9=2,10=2,28=1/1;
1/8=3/17(1);
99/5=1,9=1/99;
3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
4/5=5,7=1,9=2,16=2/1;
5/5=2,17=20,32=2,38=4,40=100,42=-5,53=14/2;
6/7=2,8=2,9=2,10=2,28=1/1;
1/8=3/17(-4);
99/5=1,9=1/99;
----
freq
----
Z-Matrix taken from the checkpoint file:
hf_fts_ts_ts.chk
Charge = 0 Multiplicity = 1
H
F,1,R
Variables:
R=0.9161
Recover connectivity data from disk.
---------------------------------------------------
Reaction Field using a Density IsoSurface Boundary
---------------------------------------------------
First iteration - Do gas phase
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 H
2 2 F 1 0.916100( 1)
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 0.916100
---------------------------------------------------------------------
Stoichiometry FH
Framework group C*V[C*(HF)]
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 1 0 0.000000 0.000000 -0.824490
2 9 0 0.000000 0.000000 0.091610
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 629.2083292 629.2083292
Isotopes: H-1,F-19
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0000000000
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.1987722312 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the checkpoint file:
hf_fts_ts_ts.chk
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
SCF Done: E(RB+HF-LYP) = -99.8603303309 A.U. after 7 cycles
Convg = 0.3970D-09 -V/T = 2.0052
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48826 -1.14684 -0.47992 -0.33437 -0.33437
Alpha virt. eigenvalues -- 0.10393 0.94952 1.84906 1.84906 2.01591
Alpha virt. eigenvalues -- 3.28602
Condensed to atoms (all electrons):
1 2
1 H 0.390128 0.202850
2 F 0.202850 9.204172
Total atomic charges:
1
1 H 0.407022
2 F -0.407022
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.8720
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -1.9688 Tot= 1.9688
Quadrupole moment (Debye-Ang):
XX= -5.1297 YY= -5.1297 ZZ= -3.4260
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4149 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1107 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1107 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.4150 YYYY= -2.4150 ZZZZ= -2.8352 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.8050 XXZZ= -1.0693 YYZZ= -1.0693
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.198772231197D+00 E-N=-2.496053658234D+02 KE= 9.934692644377D+01
--------------------------------------------------
Reaction Field using a Density IsoSurface Boundary
--------------------------------------------------
Epsi= 78.3000 Cont = 0.0010
Will Allow IsoSurface To Relax Throughout
Convergence set to 1.00D-06
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.416383E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823988E+00
Total "Solvent Accessible Surface Area" of Solute = 1.096664E+02
Volume of Solute Cavity = 1.070442E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996458
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.032586
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.275677647282E-02
Iteration number 3 MaxDiff 0.725535189903E-03
Iteration number 4 MaxDiff 0.199345939083E-03
Iteration number 5 MaxDiff 0.750460830754E-04
Iteration number 6 MaxDiff 0.289654848864E-04
Iteration number 7 MaxDiff 0.113976517548E-04
Iteration number 8 MaxDiff 0.454984819764E-05
Iteration number 9 MaxDiff 0.183530983404E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.145960072992E-01
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0699159678
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2337302151 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8719035068 A.U. after 9 cycles
Convg = 0.3742D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48459 -1.14265 -0.47848 -0.33669 -0.33669
Alpha virt. eigenvalues -- 0.13728 0.97396 1.84533 1.84533 2.00687
Alpha virt. eigenvalues -- 3.29057
Condensed to atoms (all electrons):
1 2
1 H 0.331461 0.213564
2 F 0.213564 9.241410
Total atomic charges:
1
1 H 0.454974
2 F -0.454974
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7347
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2175 Tot= 2.2175
Quadrupole moment (Debye-Ang):
XX= -5.1183 YY= -5.1183 ZZ= -3.2642
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7459 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1641 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1641 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3918 YYYY= -2.3918 ZZZZ= -2.4766 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7973 XXZZ= -1.0267 YYZZ= -1.0267
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.233730215120D+00 E-N=-2.497006058525D+02 KE= 9.934396251397D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.337238E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823810E+00
Total "Solvent Accessible Surface Area" of Solute = 1.083502E+02
Volume of Solute Cavity = 1.052086E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996864
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.030342
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.322014572203E-02
Iteration number 3 MaxDiff 0.864963922018E-03
Iteration number 4 MaxDiff 0.226734327726E-03
Iteration number 5 MaxDiff 0.778594022180E-04
Iteration number 6 MaxDiff 0.301794873417E-04
Iteration number 7 MaxDiff 0.119215338659E-04
Iteration number 8 MaxDiff 0.477660165555E-05
Iteration number 9 MaxDiff 0.193379441074E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.213165599496E-02
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0654671061
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2315057842 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8739012611 A.U. after 8 cycles
Convg = 0.3321D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48258 -1.14060 -0.47678 -0.33562 -0.33562
Alpha virt. eigenvalues -- 0.14363 0.97908 1.84618 1.84618 2.00684
Alpha virt. eigenvalues -- 3.29269
Condensed to atoms (all electrons):
1 2
1 H 0.322668 0.214708
2 F 0.214708 9.247917
Total atomic charges:
1
1 H 0.462624
2 F -0.462624
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7150
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2557 Tot= 2.2557
Quadrupole moment (Debye-Ang):
XX= -5.1171 YY= -5.1171 ZZ= -3.2401
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7950 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1718 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1718 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3891 YYYY= -2.3891 ZZZZ= -2.4253 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7964 XXZZ= -1.0209 YYZZ= -1.0209
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.231505784223D+00 E-N=-2.497148926155D+02 KE= 9.934353406069D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.325800E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823829E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081724E+02
Volume of Solute Cavity = 1.049608E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996965
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.030047
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.329427934581E-02
Iteration number 3 MaxDiff 0.887830453342E-03
Iteration number 4 MaxDiff 0.233756092157E-03
Iteration number 5 MaxDiff 0.780845673784E-04
Iteration number 6 MaxDiff 0.302767114611E-04
Iteration number 7 MaxDiff 0.119642910906E-04
Iteration number 8 MaxDiff 0.479569390415E-05
Iteration number 9 MaxDiff 0.194240472960E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.337771508300E-03
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0645975592
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2310710108 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742221148 A.U. after 7 cycles
Convg = 0.3782D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48225 -1.14027 -0.47649 -0.33544 -0.33544
Alpha virt. eigenvalues -- 0.14464 0.97991 1.84633 1.84633 2.00685
Alpha virt. eigenvalues -- 3.29303
Condensed to atoms (all electrons):
1 2
1 H 0.321292 0.214874
2 F 0.214874 9.248960
Total atomic charges:
1
1 H 0.463834
2 F -0.463834
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7120
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2616 Tot= 2.2616
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2363
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8027 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1730 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1730 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3887 YYYY= -2.3887 ZZZZ= -2.4174 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0200 YYZZ= -1.0200
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.231071010812D+00 E-N=-2.497171307827D+02 KE= 9.934346882179D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.324018E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081451E+02
Volume of Solute Cavity = 1.049227E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996982
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.030002
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330600539078E-02
Iteration number 3 MaxDiff 0.891462005766E-03
Iteration number 4 MaxDiff 0.234875877114E-03
Iteration number 5 MaxDiff 0.781144643416E-04
Iteration number 6 MaxDiff 0.302896139882E-04
Iteration number 7 MaxDiff 0.119700020271E-04
Iteration number 8 MaxDiff 0.479827160205E-05
Iteration number 9 MaxDiff 0.194358201332E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.533359068339E-04
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0644563775
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2310004200 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742728728 A.U. after 6 cycles
Convg = 0.4392D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48219 -1.14022 -0.47645 -0.33541 -0.33541
Alpha virt. eigenvalues -- 0.14480 0.98004 1.84636 1.84636 2.00685
Alpha virt. eigenvalues -- 3.29309
Condensed to atoms (all electrons):
1 2
1 H 0.321076 0.214900
2 F 0.214900 9.249125
Total atomic charges:
1
1 H 0.464025
2 F -0.464025
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7115
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2626 Tot= 2.2626
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2357
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8039 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1731 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1731 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3886 YYYY= -2.3886 ZZZZ= -2.4161 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0198 YYZZ= -1.0198
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.231000419972D+00 E-N=-2.497174834228D+02 KE= 9.934345857498D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323738E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081407E+02
Volume of Solute Cavity = 1.049166E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996984
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.029994
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330785169566E-02
Iteration number 3 MaxDiff 0.892033013694E-03
Iteration number 4 MaxDiff 0.235051694077E-03
Iteration number 5 MaxDiff 0.781196016044E-04
Iteration number 6 MaxDiff 0.302918417662E-04
Iteration number 7 MaxDiff 0.119709876323E-04
Iteration number 8 MaxDiff 0.479871469228E-05
Iteration number 9 MaxDiff 0.194378320212E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.840557252918E-05
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0644341336
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2309892980 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742808845 A.U. after 5 cycles
Convg = 0.7063D-09 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48219 -1.14021 -0.47644 -0.33540 -0.33540
Alpha virt. eigenvalues -- 0.14482 0.98006 1.84636 1.84636 2.00685
Alpha virt. eigenvalues -- 3.29310
Condensed to atoms (all electrons):
1 2
1 H 0.321041 0.214904
2 F 0.214904 9.249151
Total atomic charges:
1
1 H 0.464055
2 F -0.464055
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7114
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2627 Tot= 2.2627
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2356
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8041 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1732 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1732 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3886 YYYY= -2.3886 ZZZZ= -2.4159 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0198 YYZZ= -1.0198
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.230989297989D+00 E-N=-2.497175390404D+02 KE= 9.934345696253D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323694E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081400E+02
Volume of Solute Cavity = 1.049157E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996985
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.029993
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330814174613E-02
Iteration number 3 MaxDiff 0.892122593297E-03
Iteration number 4 MaxDiff 0.235079238077E-03
Iteration number 5 MaxDiff 0.781205177216E-04
Iteration number 6 MaxDiff 0.302922446056E-04
Iteration number 7 MaxDiff 0.119711675758E-04
Iteration number 8 MaxDiff 0.479879606408E-05
Iteration number 9 MaxDiff 0.194382026560E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.132108486430E-05
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Background charge distribution read from rwf:
Nuclear-Charge attraction = 0.0644305450
11 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1987722312 Hartrees.
Nuclear repulsion after solvent point charges= 5.2309875037 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 11 RedAO= T NBF= 7 0 2 2
NBsUse= 11 1.00D-04 NBFU= 7 0 2 2
SCF N**3 symmetry information disabled.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq= 410382.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -99.8742821434 A.U. after 5 cycles
Convg = 0.3346D-08 -V/T = 2.0053
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -24.48219 -1.14021 -0.47644 -0.33540 -0.33540
Alpha virt. eigenvalues -- 0.14483 0.98006 1.84636 1.84636 2.00685
Alpha virt. eigenvalues -- 3.29310
Condensed to atoms (all electrons):
1 2
1 H 0.321036 0.214905
2 F 0.214905 9.249155
Total atomic charges:
1
1 H 0.464059
2 F -0.464059
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 F 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 12.7114
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -2.2628 Tot= 2.2628
Quadrupole moment (Debye-Ang):
XX= -5.1170 YY= -5.1170 ZZ= -3.2356
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8042 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1732 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1732 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -2.3886 YYYY= -2.3886 ZZZZ= -2.4159 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.7962 XXZZ= -1.0198 YYZZ= -1.0198
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.230987503677D+00 E-N=-2.497175478024D+02 KE= 9.934345672267D+01
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
Intersections with the isosurface found.
Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323686E+00
Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
Total "Solvent Accessible Surface Area" of Solute = 1.081399E+02
Volume of Solute Cavity = 1.049156E+02
Total number of points on surface is 50
Tomasi Approximation I
(1/(4*pi)) Times Flux of Nuclear E Field Thru Surface = 9.996985
Actual Positive Charge Within Cavity = 10.000000
(1/(4*pi)) Times Flux of Solute E Field Thru Surface = 0.029993
Tomasi Approximation II
Iteration number 1
Iteration number 2 MaxDiff 0.330819214190E-02
Iteration number 3 MaxDiff 0.892139125662E-03
Iteration number 4 MaxDiff 0.235084640125E-03
Iteration number 5 MaxDiff 0.781201281739E-04
Iteration number 6 MaxDiff 0.302920674486E-04
Iteration number 7 MaxDiff 0.119710903475E-04
Iteration number 8 MaxDiff 0.479876327650E-05
Iteration number 9 MaxDiff 0.194380658044E-05
Self polarization converged in 9 iterations.
Largest difference in charges from previous cycle is 0.222628571137E-06
Tomasi Approximation III
Net Surface Polarization Charge Divided by -(1-1/epsi) = 0.000000
Convergence Achieved.
1|1|UNPC-UNK|SP|RB3LYP|3-21G|F1H1|PCUSER|26-Oct-2008|0||#RB3LYP/3-21G
SCF=TIGHT GUESS=READ GEOM=ALLCHECK SCRF=(IPCM,SOLVENT=TOLUENE)||freq||
0,1|H|F,1,0.9161||Version=x86-Win32-G98RevA.9|State=1-SG|HF=-99.874282
1|RMSD=3.346e-009|Dipole=0.,0.,-0.8902332|PG=C*V [C*(H1F1)]|||a|
WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE,
BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER.
-- LEO BURNETT (AD AGENCY HEAD)
Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 98.