Entering Gaussian System, Link 0=g09
Input=thf-bh3.com
Output=thf-bh3.log
Initial command:
/home/g09/l1.exe "/home/g09/scratch/Gau-3927.inp" -scrdir="/home/g09/scratch/"
Entering Link 1 = /home/g09/l1.exe PID= 3930.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
7-Jan-2017
******************************************
%chk=thf-bh3.chk
-----------------------------------------
# opt freq m062x/6-311g 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=4,6=6,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3;
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=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -2.96774 -1.3871 0.
O -1.53737 -1.3871 0.
C -1.03538 -0.04771 0.
C -2.21194 0.92246 0.
C -3.46329 0.0551 0.
H -3.2919 -1.94608 -0.91513
H -3.2919 -1.94608 0.91513
H -0.39854 0.05979 0.91536
H -0.39854 0.05979 -0.91536
H -2.18055 1.58165 0.9019
H -2.18055 1.58165 -0.90191
H -4.09157 0.25706 0.9019
H -4.09157 0.25706 -0.90191
B -0.72998 -2.51194 -0.41469
H 0.28887 -2.50548 0.18055
H -1.3094 -3.51543 -0.19178
H -0.51027 -2.43322 -1.57138
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4304 estimate D2E/DX2 !
! R2 R(1,5) 1.525 estimate D2E/DX2 !
! R3 R(1,6) 1.1203 estimate D2E/DX2 !
! R4 R(1,7) 1.1203 estimate D2E/DX2 !
! R5 R(2,3) 1.4304 estimate D2E/DX2 !
! R6 R(2,14) 1.4454 estimate D2E/DX2 !
! R7 R(3,4) 1.525 estimate D2E/DX2 !
! R8 R(3,8) 1.1203 estimate D2E/DX2 !
! R9 R(3,9) 1.1203 estimate D2E/DX2 !
! R10 R(4,5) 1.5226 estimate D2E/DX2 !
! R11 R(4,10) 1.1176 estimate D2E/DX2 !
! R12 R(4,11) 1.1176 estimate D2E/DX2 !
! R13 R(5,12) 1.1176 estimate D2E/DX2 !
! R14 R(5,13) 1.1176 estimate D2E/DX2 !
! R15 R(14,15) 1.18 estimate D2E/DX2 !
! R16 R(14,16) 1.18 estimate D2E/DX2 !
! R17 R(14,17) 1.18 estimate D2E/DX2 !
! A1 A(2,1,5) 108.9629 estimate D2E/DX2 !
! A2 A(2,1,6) 106.8196 estimate D2E/DX2 !
! A3 A(2,1,7) 106.8196 estimate D2E/DX2 !
! A4 A(5,1,6) 112.2011 estimate D2E/DX2 !
! A5 A(5,1,7) 112.2012 estimate D2E/DX2 !
! A6 A(6,1,7) 109.5484 estimate D2E/DX2 !
! A7 A(1,2,3) 110.5455 estimate D2E/DX2 !
! A8 A(1,2,14) 123.9592 estimate D2E/DX2 !
! A9 A(3,2,14) 122.1875 estimate D2E/DX2 !
! A10 A(2,3,4) 108.9629 estimate D2E/DX2 !
! A11 A(2,3,8) 106.8196 estimate D2E/DX2 !
! A12 A(2,3,9) 106.8196 estimate D2E/DX2 !
! A13 A(4,3,8) 112.1817 estimate D2E/DX2 !
! A14 A(4,3,9) 112.1816 estimate D2E/DX2 !
! A15 A(8,3,9) 109.5889 estimate D2E/DX2 !
! A16 A(3,4,5) 105.7643 estimate D2E/DX2 !
! A17 A(3,4,10) 110.7069 estimate D2E/DX2 !
! A18 A(3,4,11) 110.7068 estimate D2E/DX2 !
! A19 A(5,4,10) 111.045 estimate D2E/DX2 !
! A20 A(5,4,11) 111.0451 estimate D2E/DX2 !
! A21 A(10,4,11) 107.6128 estimate D2E/DX2 !
! A22 A(1,5,4) 105.7644 estimate D2E/DX2 !
! A23 A(1,5,12) 110.7069 estimate D2E/DX2 !
! A24 A(1,5,13) 110.7069 estimate D2E/DX2 !
! A25 A(4,5,12) 111.045 estimate D2E/DX2 !
! A26 A(4,5,13) 111.045 estimate D2E/DX2 !
! A27 A(12,5,13) 107.6128 estimate D2E/DX2 !
! A28 A(2,14,15) 109.4712 estimate D2E/DX2 !
! A29 A(2,14,16) 109.4712 estimate D2E/DX2 !
! A30 A(2,14,17) 109.4712 estimate D2E/DX2 !
! A31 A(15,14,16) 109.4712 estimate D2E/DX2 !
! A32 A(15,14,17) 109.4712 estimate D2E/DX2 !
! A33 A(16,14,17) 109.4712 estimate D2E/DX2 !
! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 !
! D2 D(5,1,2,14) -159.7629 estimate D2E/DX2 !
! D3 D(6,1,2,3) 121.4173 estimate D2E/DX2 !
! D4 D(6,1,2,14) -38.3456 estimate D2E/DX2 !
! D5 D(7,1,2,3) -121.4173 estimate D2E/DX2 !
! D6 D(7,1,2,14) 78.8197 estimate D2E/DX2 !
! D7 D(2,1,5,4) 0.0 estimate D2E/DX2 !
! D8 D(2,1,5,12) -120.3722 estimate D2E/DX2 !
! D9 D(2,1,5,13) 120.3722 estimate D2E/DX2 !
! D10 D(6,1,5,4) -118.0794 estimate D2E/DX2 !
! D11 D(6,1,5,12) 121.5484 estimate D2E/DX2 !
! D12 D(6,1,5,13) 2.2928 estimate D2E/DX2 !
! D13 D(7,1,5,4) 118.0794 estimate D2E/DX2 !
! D14 D(7,1,5,12) -2.2928 estimate D2E/DX2 !
! D15 D(7,1,5,13) -121.5484 estimate D2E/DX2 !
! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 !
! D17 D(1,2,3,8) 121.3939 estimate D2E/DX2 !
! D18 D(1,2,3,9) -121.3939 estimate D2E/DX2 !
! D19 D(14,2,3,4) 160.1835 estimate D2E/DX2 !
! D20 D(14,2,3,8) -78.4226 estimate D2E/DX2 !
! D21 D(14,2,3,9) 38.7896 estimate D2E/DX2 !
! D22 D(1,2,14,15) -150.0 estimate D2E/DX2 !
! D23 D(1,2,14,16) -30.0 estimate D2E/DX2 !
! D24 D(1,2,14,17) 90.0 estimate D2E/DX2 !
! D25 D(3,2,14,15) 52.5026 estimate D2E/DX2 !
! D26 D(3,2,14,16) 172.5026 estimate D2E/DX2 !
! D27 D(3,2,14,17) -67.4974 estimate D2E/DX2 !
! D28 D(2,3,4,5) 0.0 estimate D2E/DX2 !
! D29 D(2,3,4,10) 120.3722 estimate D2E/DX2 !
! D30 D(2,3,4,11) -120.3722 estimate D2E/DX2 !
! D31 D(8,3,4,5) -118.0675 estimate D2E/DX2 !
! D32 D(8,3,4,10) 2.3047 estimate D2E/DX2 !
! D33 D(8,3,4,11) 121.5603 estimate D2E/DX2 !
! D34 D(9,3,4,5) 118.0675 estimate D2E/DX2 !
! D35 D(9,3,4,10) -121.5603 estimate D2E/DX2 !
! D36 D(9,3,4,11) -2.3047 estimate D2E/DX2 !
! D37 D(3,4,5,1) 0.0 estimate D2E/DX2 !
! D38 D(3,4,5,12) 120.1512 estimate D2E/DX2 !
! D39 D(3,4,5,13) -120.1512 estimate D2E/DX2 !
! D40 D(10,4,5,1) -120.1511 estimate D2E/DX2 !
! D41 D(10,4,5,12) 0.0 estimate D2E/DX2 !
! D42 D(10,4,5,13) 119.6977 estimate D2E/DX2 !
! D43 D(11,4,5,1) 120.1511 estimate D2E/DX2 !
! D44 D(11,4,5,12) -119.6977 estimate D2E/DX2 !
! D45 D(11,4,5,13) -0.0001 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 102 maximum allowed number of steps= 102.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.967742 -1.387097 0.000000
2 8 0 -1.537371 -1.387097 0.000000
3 6 0 -1.035380 -0.047707 0.000000
4 6 0 -2.211935 0.922460 -0.000001
5 6 0 -3.463286 0.055102 -0.000001
6 1 0 -3.291903 -1.946076 -0.915132
7 1 0 -3.291903 -1.946076 0.915132
8 1 0 -0.398541 0.059792 0.915360
9 1 0 -0.398541 0.059792 -0.915360
10 1 0 -2.180548 1.581652 0.901902
11 1 0 -2.180546 1.581651 -0.901905
12 1 0 -4.091565 0.257056 0.901902
13 1 0 -4.091565 0.257055 -0.901905
14 5 0 -0.729983 -2.511936 -0.414687
15 1 0 0.288867 -2.505484 0.180546
16 1 0 -1.309399 -3.515425 -0.191782
17 1 0 -0.510266 -2.433217 -1.571375
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.430371 0.000000
3 C 2.351167 1.430371 0.000000
4 C 2.430082 2.406053 1.524961 0.000000
5 C 1.524960 2.406052 2.430082 1.522560 0.000000
6 H 1.120270 2.056285 3.087583 3.198796 2.207159
7 H 1.120270 2.056285 3.087583 3.198796 2.207160
8 H 3.087421 2.056284 1.120270 2.206916 3.198526
9 H 3.087421 2.056284 1.120270 2.206915 3.198526
10 H 3.201027 3.168687 2.186241 1.117564 2.188424
11 H 3.201027 3.168686 2.186240 1.117564 2.188425
12 H 2.186240 3.168686 3.201027 2.188424 1.117564
13 H 2.186240 3.168687 3.201028 2.188425 1.117564
14 B 2.538660 1.445374 2.517471 3.763406 3.772612
15 H 3.448027 2.149077 2.797659 4.247047 4.546191
16 H 2.704933 2.149077 3.483811 4.532789 4.174287
17 H 3.098835 2.149077 2.904415 4.077434 4.169086
6 7 8 9 10
6 H 0.000000
7 H 1.830264 0.000000
8 H 3.968092 3.520660 0.000000
9 H 3.520660 3.968092 1.830720 0.000000
10 H 4.120872 3.698669 2.343456 2.965476 0.000000
11 H 3.698668 4.120873 2.965476 2.343454 1.803807
12 H 2.965613 2.343806 3.698313 4.120653 2.325197
13 H 2.343805 2.965614 4.120654 3.698313 2.942832
14 B 2.670970 2.941437 2.914218 2.640893 4.538173
15 H 3.786207 3.697901 2.755562 2.873009 4.829394
16 H 2.629908 2.760152 3.851961 3.759708 5.285380
17 H 2.899218 3.762649 3.522986 2.580297 5.002611
11 12 13 14 15
11 H 0.000000
12 H 2.942833 0.000000
13 H 2.325199 1.803807 0.000000
14 B 4.370237 4.549831 4.382343 0.000000
15 H 4.896363 5.228783 5.290700 1.180000 0.000000
16 H 5.219517 4.813336 4.740921 1.180000 1.926932
17 H 4.399681 5.116676 4.528958 1.180000 1.926932
16 17
16 H 0.000000
17 H 1.926932 0.000000
Stoichiometry C4H11BO
Framework group C1[X(C4H11BO)]
Deg. of freedom 45
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.033972 1.179556 -0.073360
2 8 0 0.787662 0.011453 -0.153452
3 6 0 -0.012600 -1.171514 -0.075154
4 6 0 -1.476959 -0.770613 0.067801
5 6 0 -1.490798 0.751884 0.068963
6 1 0 0.323090 1.767004 0.811183
7 1 0 0.145200 1.766777 -1.010415
8 1 0 0.176874 -1.753740 -1.013299
9 1 0 0.354808 -1.753513 0.808753
10 1 0 -2.082361 -1.176805 -0.779221
11 1 0 -1.907040 -1.176582 1.016046
12 1 0 -2.103496 1.148295 -0.777446
13 1 0 -1.928176 1.148520 1.017820
14 5 0 2.205983 0.001349 0.124701
15 1 0 2.728133 -0.834486 -0.524251
16 1 0 2.667095 1.053655 -0.144426
17 1 0 2.380635 -0.223370 1.269864
---------------------------------------------------------------------
Rotational constants (GHZ): 6.6243349 3.1071931 2.2957684
Standard basis: 6-311G (5D, 7F)
There are 111 symmetry adapted cartesian basis functions of A symmetry.
There are 111 symmetry adapted basis functions of A symmetry.
111 basis functions, 211 primitive gaussians, 111 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 258.1240915411 Hartrees.
NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 111 RedAO= T EigKep= 1.47D-03 NBF= 111
NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111
ExpMin= 9.89D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou. |