Log. File1BBr3
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72426/Gau-9991.inp -scrdir=/home/scan-user-1/run/72426/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9992.
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:
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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
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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: EM64L-G09RevC.01 23-Sep-2011
21-Feb-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3874190.cx1b/rwf
-----------------------------------------------------
# opt b3lyp/gen geom=connectivity pseudo=read gfinput
-----------------------------------------------------
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=7,11=2,16=1,17=8,24=10,25=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=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3;
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;
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
B 0. 0. 0.
Br 0. 2.02 0.
Br 1.74937 -1.01 0.
Br -1.74937 -1.01 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 2.02 estimate D2E/DX2 !
! R2 R(1,3) 2.02 estimate D2E/DX2 !
! R3 R(1,4) 2.02 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 35 0 0.000000 2.020000 0.000000
3 35 0 1.749371 -1.010000 0.000000
4 35 0 -1.749371 -1.010000 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 Br 2.020000 0.000000
3 Br 2.020000 3.498743 0.000000
4 Br 2.020000 3.498743 3.498742 0.000000
Stoichiometry BBr3
Framework group D3H[O(B),3C2(Br)]
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 35 0 0.000000 2.020000 0.000000
3 35 0 -1.749371 -1.010000 0.000000
4 35 0 1.749371 -1.010000 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 1.0462735 1.0462735 0.5231368
General basis read from cards: (5D, 7F)
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
1 5
No pseudopotential on this center.
2 35 7
F and up
1 213.6143969 -28.00000000 0.00000000
2 41.0585380 -134.92688520 0.00000000
2 8.7086530 -41.92719130 0.00000000
2 2.6074661 -5.93364200 0.00000000
S - F
0 54.1980682 3.00000000 0.00000000
1 32.9053558 27.34306420 0.00000000
2 13.6744890 118.80288470 0.00000000
2 3.0341152 43.43548760 0.00000000
P - F
0 54.2563340 5.00000000 0.00000000
1 26.0095593 25.05042520 0.00000000
2 28.2012995 92.61574630 0.00000000
2 9.4341061 95.82490160 0.00000000
2 2.5321764 26.26849830 0.00000000
D - F
0 87.6328721 3.00000000 0.00000000
1 61.7373377 22.55335570 0.00000000
2 32.4385104 178.12419880 0.00000000
2 8.7537199 76.99241620 0.00000000
2 1.6633189 9.48182700 0.00000000
3 35 7
F and up
1 213.6143969 -28.00000000 0.00000000
2 41.0585380 -134.92688520 0.00000000
2 8.7086530 -41.92719130 0.00000000
2 2.6074661 -5.93364200 0.00000000
S - F
0 54.1980682 3.00000000 0.00000000
1 32.9053558 27.34306420 0.00000000
2 13.6744890 118.80288470 0.00000000
2 3.0341152 43.43548760 0.00000000
P - F
0 54.2563340 5.00000000 0.00000000
1 26.0095593 25.05042520 0.00000000
2 28.2012995 92.61574630 0.00000000
2 9.4341061 95.82490160 0.00000000
2 2.5321764 26.26849830 0.00000000
D - F
0 87.6328721 3.00000000 0.00000000
1 61.7373377 22.55335570 0.00000000
2 32.4385104 178.12419880 0.00000000
2 8.7537199 76.99241620 0.00000000
2 1.6633189 9.48182700 0.00000000
4 35 7
F and up
1 213.6143969 -28.00000000 0.00000000
2 41.0585380 -134.92688520 0.00000000
2 8.7086530 -41.92719130 0.00000000
2 2.6074661 -5.93364200 0.00000000
S - F
0 54.1980682 3.00000000 0.00000000
1 32.9053558 27.34306420 0.00000000
2 13.6744890 118.80288470 0.00000000
2 3.0341152 43.43548760 0.00000000
P - F
0 54.2563340 5.00000000 0.00000000
1 26.0095593 25.05042520 0.00000000
2 28.2012995 92.61574630 0.00000000
2 9.4341061 95.82490160 0.00000000
2 2.5321764 26.26849830 0.00000000
D - F
0 87.6328721 3.00000000 0.00000000
1 61.7373377 22.55335570 0.00000000
2 32.4385104 178.12419880 0.00000000
2 8.7537199 76.99241620 0.00000000
2 1.6633189 9.48182700 0.00000000
======================================================================================================
AO basis set in the form of general basis input (Overlap normalization):
1 0
S 6 1.00 0.000000000000
0.2068882250D+04 0.1866274590D-02
0.3106495700D+03 0.1425148170D-01
0.7068303300D+02 0.6955161850D-01
0.1986108030D+02 0.2325729330D+00
0.6299304840D+01 0.4670787120D+00
0.2127026970D+01 0.3634314400D+00
SP 3 1.00 0.000000000000
0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01
0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00
0.3594116829D+00 0.1130944484D+01 0.7434568342D+00
SP 1 1.00 0.000000000000
0.1267512469D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6000000000D+00 0.1000000000D+01
****
2 0
S 2 1.00 0.000000000000
0.1159000000D+01 -0.3037876889D+01
0.7107000000D+00 0.3370373488D+01
S 1 1.00 0.000000000000
0.1905000000D+00 0.1000000000D+01
P 2 1.00 0.000000000000
0.2691000000D+01 -0.1189799989D+00
0.4446000000D+00 0.1042447090D+01
P 1 1.00 0.000000000000
0.1377000000D+00 0.1000000000D+01
****
3 0
S 2 1.00 0.000000000000
0.1159000000D+01 -0.3037876889D+01
0.7107000000D+00 0.3370373488D+01
S 1 1.00 0.000000000000
0.1905000000D+00 0.1000000000D+01
P 2 1.00 0.000000000000
0.2691000000D+01 -0.1189799989D+00
0.4446000000D+00 0.1042447090D+01
P 1 1.00 0.000000000000
0.1377000000D+00 0.1000000000D+01
****
4 0
S 2 1.00 0.000000000000
0.1159000000D+01 -0.3037876889D+01
0.7107000000D+00 0.3370373488D+01
S 1 1.00 0.000000000000
0.1905000000D+00 0.1000000000D+01
P 2 1.00 0.000000000000
0.2691000000D+01 -0.1189799989D+00
0.4446000000D+00 0.1042447090D+01
P 1 1.00 0.000000000000
0.1377000000D+00 0.1000000000D+01
****
There are 17 symmetry adapted basis functions of A1 symmetry.
There are 3 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 7 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.
38 basis functions, 64 primitive gaussians, 39 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 49.7401636635 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 38 RedAO= T NBF= 17 3 11 7
NBsUse= 38 1.00D-06 NBFU= 17 3 11 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 (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E')
(E') (E") (E") (A2')
Virtual (A2") (A1') (E') (E') (A2") (E') (E') (E') (E')
(A1') (A1') (E") (E") (A2") (E') (E') (A2') (E")
(E") (A1') (E') (E') (A1') (E') (E')
The electronic state of the initial guess is 1-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=1229549.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -64.4290374497 A.U. after 12 cycles
Convg = 0.3827D-08 -V/T = 2.7255
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E')
(E') (E") (E") (A2')
Virtual (A2") (A1') (E') (E') (A2") (E') (E') (E') (E')
(A1') (A1') (E") (E") (A2") (E') (E') (A2') (E")
(E") (A1') (E') (E') (A1') (E') (E')
The electronic state is 1-A1'.
Alpha occ. eigenvalues -- -6.92144 -0.82169 -0.78560 -0.78560 -0.50766
Alpha occ. eigenvalues -- -0.41593 -0.41593 -0.36876 -0.32500 -0.32500
Alpha occ. eigenvalues -- -0.32069 -0.32069 -0.30082
Alpha virt. eigenvalues -- -0.09779 -0.05057 0.04274 0.04274 0.38893
Alpha virt. eigenvalues -- 0.40109 0.40109 0.44562 0.44562 0.44584
Alpha virt. eigenvalues -- 0.47544 0.50610 0.50610 0.52008 0.54996
Alpha virt. eigenvalues -- 0.54996 0.58129 1.17120 1.17120 1.30431
Alpha virt. eigenvalues -- 1.31869 1.31869 18.70538 18.89429 18.89429
Condensed to atoms (all electrons):
1 2 3 4
1 B 3.935843 0.337143 0.337143 0.337143
2 Br 0.337143 6.794692 -0.057129 -0.057129
3 Br 0.337143 -0.057129 6.794692 -0.057129
4 Br 0.337143 -0.057129 -0.057129 6.794692
Mulliken atomic charges:
1
1 B 0.052729
2 Br -0.017576
3 Br -0.017576
4 Br -0.017576
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 B 0.052729
2 Br -0.017576
3 Br -0.017576
4 Br -0.017576
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 421.0057
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= -51.8997 YY= -51.8997 ZZ= -50.8886
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3371 YY= -0.3371 ZZ= 0.6741
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 4.9423 ZZZ= 0.0000 XYY= 0.0000
XXY= -4.9423 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -592.5367 YYYY= -592.5367 ZZZZ= -70.6343 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -197.5122 XXZZ= -115.6094 YYZZ= -115.6094
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.974016366350D+01 E-N=-2.336481321154D+02 KE= 3.734014985397D+01
Symmetry A1 KE= 2.827880326500D+01
Symmetry A2 KE= 1.341998001618D+00
Symmetry B1 KE= 5.205879196386D+00
Symmetry B2 KE= 2.513469390966D+00
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456.
LDataN: DoStor=T MaxTD1= 6 Len= 172
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 35 0.000000001 -0.028362468 0.000000000
3 35 -0.024562619 0.014181233 0.000000000
4 35 0.024562617 0.014181235 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.028362468 RMS 0.014181234
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.028362468 RMS 0.018567594
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 -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.13451
R2 0.00000 0.13451
R3 0.00000 0.00000 0.13451
A1 0.00000 0.00000 0.00000 0.25000
A2 0.00000 0.00000 0.00000 0.00000 0.25000
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 0.25000
D1 0.00000 0.00230
ITU= 0
Eigenvalues --- 0.00230 0.13451 0.13451 0.13451 0.25000
Eigenvalues --- 0.25000
RFO step: Lambda=-1.60306033D-02 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.919
Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000002
Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 8.65D-13 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.81725 -0.02836 0.00000 -0.17321 -0.17321 3.64404
R2 3.81725 -0.02836 0.00000 -0.17321 -0.17321 3.64404
R3 3.81725 -0.02836 0.00000 -0.17321 -0.17321 3.64404
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 0.028362 0.000450 NO
RMS Force 0.018568 0.000300 NO
Maximum Displacement 0.173205 0.001800 NO
RMS Displacement 0.113389 0.001200 NO
Predicted change in Energy=-8.684529D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 35 0 0.000000 1.928344 0.000000
3 35 0 1.669995 -0.964172 0.000000
4 35 0 -1.669995 -0.964172 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 Br 1.928344 0.000000
3 Br 1.928344 3.339990 0.000000
4 Br 1.928344 3.339990 3.339990 0.000000
Stoichiometry BBr3
Framework group D3H[O(B),3C2(Br)]
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 35 0 0.000000 1.928344 0.000000
3 35 0 -1.669995 -0.964172 0.000000
4 35 0 1.669995 -0.964172 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 1.1480982 1.1480982 0.5740491
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 17 symmetry adapted basis functions of A1 symmetry.
There are 3 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 7 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.
38 basis functions, 64 primitive gaussians, 39 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 52.1043650916 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 38 RedAO= T NBF= 17 3 11 7
NBsUse= 38 1.00D-06 NBFU= 17 3 11 7
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 (?A) (?A) (?B) (?B) (?A) (?B) (?B) (A2") (?B)
(?B) (?C) (?C) (?A)
Virtual (A2") (?A) (?B) (?B) (A2") (?B) (?B) (?B) (?B)
(?A) (?A) (?C) (?C) (A2") (?B) (?B) (?A) (?C)
(?C) (?A) (?B) (?B) (?A) (?B) (?B)
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.
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=1229549.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -64.4364167475 A.U. after 11 cycles
Convg = 0.4917D-08 -V/T = 2.7149
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459.
LDataN: DoStor=T MaxTD1= 6 Len= 172
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 35 0.000000000 0.002293557 0.000000000
3 35 0.001986278 -0.001146778 0.000000000
4 35 -0.001986278 -0.001146778 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.002293557 RMS 0.001146778
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002293557 RMS 0.001501485
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 -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -7.38D-03 DEPred=-8.68D-03 R= 8.50D-01
SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
Trust test= 8.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.14867
R2 0.01416 0.14867
R3 0.01416 0.01416 0.14867
A1 0.00000 0.00000 0.00000 0.25000
A2 0.00000 0.00000 0.00000 0.00000 0.25000
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 0.25000
D1 0.00000 0.00230
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.13451 0.13451 0.17699 0.25000
Eigenvalues --- 0.25000
RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03
Quartic linear search produced a step of -0.06124.
Iteration 1 RMS(Cart)= 0.00694436 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.17D-13 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.64404 0.00229 0.01061 0.00000 0.01061 3.65465
R2 3.64404 0.00229 0.01061 0.00000 0.01061 3.65465
R3 3.64404 0.00229 0.01061 0.00000 0.01061 3.65465
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 0.002294 0.000450 NO
RMS Force 0.001501 0.000300 NO
Maximum Displacement 0.010608 0.001800 NO
RMS Displacement 0.006944 0.001200 NO
Predicted change in Energy=-4.311438D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 35 0 0.000000 1.933957 0.000000
3 35 0 1.674856 -0.966979 0.000000
4 35 0 -1.674856 -0.966979 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 Br 1.933957 0.000000
3 Br 1.933957 3.349712 0.000000
4 Br 1.933957 3.349712 3.349712 0.000000
Stoichiometry BBr3
Framework group D3H[O(B),3C2(Br)]
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 35 0 0.000000 1.933957 0.000000
3 35 0 -1.674856 -0.966979 0.000000
4 35 0 1.674856 -0.966979 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 1.1414431 1.1414431 0.5707216
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 17 symmetry adapted basis functions of A1 symmetry.
There are 3 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 7 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.
38 basis functions, 64 primitive gaussians, 39 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 51.9531312198 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 38 RedAO= T NBF= 17 3 11 7
NBsUse= 38 1.00D-06 NBFU= 17 3 11 7
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 (?A) (?A) (?B) (?B) (?A) (?B) (?B) (A2") (?B)
(?B) (?C) (?C) (?A)
Virtual (A2") (?A) (?B) (?B) (A2") (?B) (?B) (?A) (?B)
(?B) (?A) (?C) (?C) (A2") (?B) (?B) (?A) (?C)
(?C) (?A) (?B) (?B) (?A) (?B) (?B)
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=1229549.
SCF Done: E(RB3LYP) = -64.4364529566 A.U. after 7 cycles
Convg = 0.3361D-08 -V/T = 2.7156
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459.
LDataN: DoStor=T MaxTD1= 6 Len= 172
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 35 0.000000000 -0.000007632 0.000000000
3 35 -0.000006610 0.000003816 0.000000000
4 35 0.000006610 0.000003816 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000007632 RMS 0.000003816
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000007632 RMS 0.000004997
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3
DE= -3.62D-05 DEPred=-4.31D-05 R= 8.40D-01
SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5119D-02
Trust test= 8.40D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.16199
R2 0.02747 0.16199
R3 0.02747 0.02747 0.16199
A1 0.00000 0.00000 0.00000 0.25000
A2 0.00000 0.00000 0.00000 0.00000 0.25000
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 0.25000
D1 0.00000 0.00230
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.13451 0.13451 0.21694 0.25000
Eigenvalues --- 0.25000
RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03
Quartic linear search produced a step of -0.00336.
Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 9.16D-14 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.65465 -0.00001 -0.00004 0.00000 -0.00004 3.65461
R2 3.65465 -0.00001 -0.00004 0.00000 -0.00004 3.65461
R3 3.65465 -0.00001 -0.00004 0.00000 -0.00004 3.65461
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 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
Predicted change in Energy=-4.027252D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.934 -DE/DX = 0.0 !
! R2 R(1,3) 1.934 -DE/DX = 0.0 !
! R3 R(1,4) 1.934 -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 35 0 0.000000 1.933957 0.000000
3 35 0 1.674856 -0.966979 0.000000
4 35 0 -1.674856 -0.966979 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 Br 1.933957 0.000000
3 Br 1.933957 3.349712 0.000000
4 Br 1.933957 3.349712 3.349712 0.000000
Stoichiometry BBr3
Framework group D3H[O(B),3C2(Br)]
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 35 0 0.000000 1.933957 0.000000
3 35 0 -1.674856 -0.966979 0.000000
4 35 0 1.674856 -0.966979 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 1.1414431 1.1414431 0.5707216
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (?A) (?A) (?B) (?B) (?A) (?B) (?B) (A2") (?B)
(?B) (?C) (?C) (?A)
Virtual (A2") (?A) (?B) (?B) (A2") (?B) (?B) (?A) (?B)
(?B) (?A) (?C) (?C) (A2") (?B) (?B) (?A) (?C)
(?C) (?A) (?B) (?B) (?A) (?B) (?B)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -6.89864 -0.83672 -0.79055 -0.79055 -0.50782
Alpha occ. eigenvalues -- -0.42370 -0.42370 -0.37927 -0.32546 -0.32546
Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29605
Alpha virt. eigenvalues -- -0.08464 -0.00984 0.07170 0.07170 0.39368
Alpha virt. eigenvalues -- 0.40502 0.40502 0.44411 0.45356 0.45356
Alpha virt. eigenvalues -- 0.46289 0.50985 0.50985 0.51791 0.52341
Alpha virt. eigenvalues -- 0.52341 0.58323 1.16386 1.16386 1.33980
Alpha virt. eigenvalues -- 1.35896 1.35896 18.82986 19.13254 19.13254
Condensed to atoms (all electrons):
1 2 3 4
1 B 3.922191 0.360651 0.360651 0.360651
2 Br 0.360651 6.790180 -0.076106 -0.076106
3 Br 0.360651 -0.076106 6.790180 -0.076106
4 Br 0.360651 -0.076106 -0.076106 6.790180
Mulliken atomic charges:
1
1 B -0.004144
2 Br 0.001381
3 Br 0.001381
4 Br 0.001381
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 B -0.004144
2 Br 0.001381
3 Br 0.001381
4 Br 0.001381
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 394.7544
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= -51.6440 YY= -51.6440 ZZ= -50.4074
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.4122 YY= -0.4122 ZZ= 0.8244
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 4.0875 ZZZ= 0.0000 XYY= 0.0000
XXY= -4.0875 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -549.2406 YYYY= -549.2406 ZZZZ= -69.5392 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -183.0802 XXZZ= -107.0243 YYZZ= -107.0243
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.195313121981D+01 E-N=-2.382195427019D+02 KE= 3.755904074531D+01
Symmetry A1 KE= 2.838738482816D+01
Symmetry A2 KE= 1.350848786046D+00
Symmetry B1 KE= 5.300611541353D+00
Symmetry B2 KE= 2.520195589747D+00
1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\Gen\B1Br3\SCAN-USER-1\21-Feb-2013\0\\
# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Title Card Requ
ired\\0,1\B,0.,-0.0000001018,0.\Br,-0.0000000772,1.9339571652,0.\Br,1.
6748561616,-0.9669786685,0.\Br,-1.6748560844,-0.9669788021,0.\\Version
=EM64L-G09RevC.01\HF=-64.436453\RMSD=3.361e-09\RMSF=3.816e-06\Dipole=0
.,0.,0.\Quadrupole=-0.3064618,-0.3064618,0.6129235,0.,0.,0.\PG=D03H [O
(B1),3C2(Br1)]\\@
The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure.
-- source unknown Job cpu time: 0 days 0 hours 0 minutes 18.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 15:44:18 2013.