Log. File2
Entering Link 1 = C:\G09W\l1.exe PID= 2380.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64W-G09RevC.01 23-Sep-2011
19-Feb-2013
******************************************
%chk=\\ic.ac.uk\homes\ka1510\3RDYEARLAB\BH3 OPTIMIZATION6-31 KA1510.chk
----------------------------------------
# opt b3lyp/6-31g(d,p) geom=connectivity
----------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-----------------------
BH3 Optimisation KA1510
-----------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
B 0. 0. 0.
H 0. 1.19349 0.
H -1.03359 -0.59675 0.
H 1.03359 -0.59675 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1935 estimate D2E/DX2 !
! R2 R(1,3) 1.1935 estimate D2E/DX2 !
! R3 R(1,4) 1.1935 estimate D2E/DX2 !
! A1 A(2,1,3) 120.0 estimate D2E/DX2 !
! A2 A(2,1,4) 120.0 estimate D2E/DX2 !
! A3 A(3,1,4) 120.0 estimate D2E/DX2 !
! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.193490 0.000000
3 1 0 -1.033592 -0.596745 0.000000
4 1 0 1.033592 -0.596745 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.193490 0.000000
3 H 1.193489 2.067185 0.000000
4 H 1.193489 2.067185 2.067184 0.000000
Stoichiometry BH3
Framework group C3H[O(B),SGH(H3)]
Deg. of freedom 1
Full point group C3H NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.193490 0.000000
3 1 0 1.033593 -0.596745 0.000000
4 1 0 -1.033593 -0.596745 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 234.6946690 234.6946690 117.3473345
Standard basis: 6-31G(d,p) (6D, 7F)
There are 23 symmetry adapted basis functions of A' symmetry.
There are 7 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 7.4187634084 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF= 23 7
NBsUse= 30 1.00D-06 NBFU= 23 7
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A') (A') (E') (E')
Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E')
(A') (E") (E") (A') (E') (E') (A') (A") (E") (E")
(E') (E') (A') (E') (E') (A')
The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1020559.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -26.6153218079 A.U. after 9 cycles
Convg = 0.2159D-08 -V/T = 2.0114
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (E') (E')
Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E')
(A') (E") (E") (A') (E') (E') (A') (A") (E") (E")
(E') (E') (A') (E') (E') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -6.77177 -0.51236 -0.35068 -0.35068
Alpha virt. eigenvalues -- -0.06610 0.16788 0.17901 0.17901 0.38130
Alpha virt. eigenvalues -- 0.38130 0.44405 0.47414 0.90278 0.90278
Alpha virt. eigenvalues -- 0.91222 1.17087 1.17087 1.57509 1.61941
Alpha virt. eigenvalues -- 1.61941 2.00620 2.21132 2.39118 2.39118
Alpha virt. eigenvalues -- 2.55015 2.55015 2.99930 3.24224 3.24224
Alpha virt. eigenvalues -- 3.46367
Condensed to atoms (all electrons):
1 2 3 4
1 B 3.673407 0.410614 0.410614 0.410614
2 H 0.410614 0.671738 -0.025384 -0.025384
3 H 0.410614 -0.025384 0.671738 -0.025384
4 H 0.410614 -0.025384 -0.025384 0.671738
Mulliken atomic charges:
1
1 B 0.094751
2 H -0.031584
3 H -0.031584
4 H -0.031584
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 B 0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 33.8643
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.0209 YY= -9.0209 ZZ= -6.9815
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6798 YY= -0.6798 ZZ= 1.3596
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.1145 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.1145 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.5715 YYYY= -22.5715 ZZZZ= -6.6294 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.5238 XXZZ= -5.0988 YYZZ= -5.0988
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.418763408437D+00 E-N=-7.540742335576D+01 KE= 2.631440910332D+01
Symmetry A' KE= 2.631440910332D+01
Symmetry A" KE= 6.051800157663D-67
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 5 0.000000000 0.000000000 0.000000000
2 1 0.000001028 -0.000554471 0.000000000
3 1 0.000479672 0.000278126 0.000000000
4 1 -0.000480700 0.000276345 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000554471 RMS 0.000277236
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000554471 RMS 0.000362986
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.25147
R2 0.00000 0.25147
R3 0.00000 0.00000 0.25147
A1 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.16000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
A3 D1
A3 0.16000
D1 0.00000 0.00230
ITU= 0
Eigenvalues --- 0.00230 0.16000 0.16000 0.25147 0.25147
Eigenvalues --- 0.25147
RFO step: Lambda=-3.66774378D-06 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00144346 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.81D-14 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.25537 -0.00055 0.00000 -0.00220 -0.00220 2.25316
R2 2.25537 -0.00055 0.00000 -0.00220 -0.00220 2.25316
R3 2.25537 -0.00055 0.00000 -0.00220 -0.00220 2.25316
A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000554 0.000450 NO
RMS Force 0.000363 0.000300 NO
Maximum Displacement 0.002205 0.001800 NO
RMS Displacement 0.001443 0.001200 NO
Predicted change in Energy=-1.833872D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.192323 0.000000
3 1 0 -1.032582 -0.596162 0.000000
4 1 0 1.032582 -0.596162 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.192323 0.000000
3 H 1.192323 2.065164 0.000000
4 H 1.192323 2.065164 2.065164 0.000000
Stoichiometry BH3
Framework group D3H[O(B),3C2(H)]
Deg. of freedom 1
Full point group D3H NOp 12
Omega: Change in point group or standard orientation.
Old FWG=C03H [O(B1),SGH(H3)]
New FWG=D03H [O(B1),3C2(H1)]
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.192323 0.000000
3 1 0 1.032582 -0.596162 0.000000
4 1 0 -1.032582 -0.596162 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 235.1542323 235.1542323 117.5771161
Standard basis: 6-31G(d,p) (6D, 7F)
There are 15 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 7.4260233180 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF= 15 2 8 5
NBsUse= 30 1.00D-06 NBFU= 15 2 8 5
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1') (A1') (E') (E')
Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E')
(E') (A1') (E") (E") (A1') (E') (E') (A2') (A2")
(E") (E") (E') (E') (A1') (E') (E') (A1')
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1020667.
An orbital has undefined symmetry, so N**3 symmetry is turned off.
SCF Done: E(RB3LYP) = -26.6153236280 A.U. after 5 cycles
Convg = 0.6221D-08 -V/T = 2.0113
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 5 0.000000000 0.000000000 0.000000000
2 1 0.000000000 0.000004697 0.000000000
3 1 -0.000004068 -0.000002348 0.000000000
4 1 0.000004068 -0.000002348 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000004697 RMS 0.000002348
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000004697 RMS 0.000003075
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2
DE= -1.82D-06 DEPred=-1.83D-06 R= 9.92D-01
SS= 1.41D+00 RLast= 3.82D-03 DXNew= 5.0454D-01 1.1457D-02
Trust test= 9.92D-01 RLast= 3.82D-03 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.25218
R2 0.00071 0.25218
R3 0.00071 0.00071 0.25218
A1 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.16000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
A3 D1
A3 0.16000
D1 0.00000 0.00230
ITU= 1 0
Eigenvalues --- 0.00230 0.16000 0.16000 0.25147 0.25147
Eigenvalues --- 0.25360
En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1
RFO step: Lambda=-1.30895477D-10.
DidBck=F Rises=F RFO-DIIS coefs: 0.99160 0.00840
Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.43D-14 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.25316 0.00000 0.00002 0.00000 0.00002 2.25318
R2 2.25316 0.00000 0.00002 0.00000 0.00002 2.25318
R3 2.25316 0.00000 0.00002 0.00000 0.00002 2.25318
A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000005 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000019 0.001800 YES
RMS Displacement 0.000012 0.001200 YES
Predicted change in Energy=-1.304899D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1923 -DE/DX = 0.0 !
! R2 R(1,3) 1.1923 -DE/DX = 0.0 !
! R3 R(1,4) 1.1923 -DE/DX = 0.0 !
! A1 A(2,1,3) 120.0 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0 -DE/DX = 0.0 !
! A3 A(3,1,4) 120.0 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.192323 0.000000
3 1 0 -1.032582 -0.596162 0.000000
4 1 0 1.032582 -0.596162 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.192323 0.000000
3 H 1.192323 2.065164 0.000000
4 H 1.192323 2.065164 2.065164 0.000000
Stoichiometry BH3
Framework group D3H[O(B),3C2(H)]
Deg. of freedom 1
Full point group D3H NOp 12
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.192323 0.000000
3 1 0 1.032582 -0.596162 0.000000
4 1 0 -1.032582 -0.596162 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 235.1542323 235.1542323 117.5771161
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1') (A1') (E') (E')
Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E')
(E') (A1') (E") (E") (A1') (E') (E') (A2') (A2")
(E") (E") (E') (E') (A1') (E') (E') (A1')
The electronic state is 1-A1'.
Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079
Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115
Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329
Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062
Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39234
Alpha virt. eigenvalues -- 2.55214 2.55214 3.00183 3.24488 3.24488
Alpha virt. eigenvalues -- 3.46267
Condensed to atoms (all electrons):
1 2 3 4
1 B 3.673019 0.410814 0.410814 0.410814
2 H 0.410814 0.671542 -0.025422 -0.025422
3 H 0.410814 -0.025422 0.671542 -0.025422
4 H 0.410814 -0.025422 -0.025422 0.671542
Mulliken atomic charges:
1
1 B 0.094539
2 H -0.031513
3 H -0.031513
4 H -0.031513
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 B 0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 33.8257
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.0171 YY= -9.0171 ZZ= -6.9774
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6799 YY= -0.6799 ZZ= 1.3597
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.5341 YYYY= -22.5341 ZZZZ= -6.6224 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.426023318024D+00 E-N=-7.542479493628D+01 KE= 2.631792908229D+01
Symmetry A1 KE= 2.486139599407D+01
Symmetry A2 KE= 1.557400036108D-32
Symmetry B1 KE= 1.456533088220D+00
Symmetry B2 KE= 6.131834726589D-31
1|1|UNPC-CHWS-115|FOpt|RB3LYP|6-31G(d,p)|B1H3|KA1510|19-Feb-2013|0||#
opt b3lyp/6-31g(d,p) geom=connectivity||BH3 Optimisation KA1510||0,1|B
,0.,0.,0.|H,0.,1.1923232073,0.|H,-1.0325821871,-0.5961616037,0.|H,1.03
25821871,-0.5961616037,0.||Version=EM64W-G09RevC.01|State=1-A1'|HF=-26
.6153236|RMSD=6.221e-009|RMSF=2.348e-006|Dipole=0.,0.,0.|Quadrupole=-0
.5054685,-0.5054685,1.010937,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@
There ain't no surer way to find out whether you
like people or hate them than to travel with them.
-- Mark Twain
Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Feb 19 13:41:30 2013.