Log. File3ActivationFrequency
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74097/Gau-16928.inp -scrdir=/home/scan-user-1/run/74097/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16929.
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: EM64L-G09RevC.01 23-Sep-2011
8-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3999832.cx1b/rwf
---------------------------------------
# freq b3lyp/6-31g(d) geom=connectivity
---------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
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;
------------
Boat DFT Opt
------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -1.10332 1.22014 0.17701
C -1.42846 0. -0.41176
C -1.10332 -1.22014 0.17701
C 1.10332 -1.22014 0.17701
C 1.42846 0. -0.41176
C 1.10332 1.22014 0.17701
H -1.32846 2.14706 -0.34421
H -1.61494 0. -1.48684
H 1.61494 0. -1.48684
H 1.11296 1.30022 1.26086
H 1.32846 2.14706 -0.34421
H -1.11295 1.30022 1.26086
H -1.32846 -2.14706 -0.34421
H -1.11296 -1.30022 1.26086
H 1.11296 -1.30022 1.26086
H 1.32846 -2.14706 -0.34421
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.103316 1.220138 0.177009
2 6 0 -1.428457 0.000002 -0.411759
3 6 0 -1.103319 -1.220137 0.177007
4 6 0 1.103316 -1.220139 0.177008
5 6 0 1.428456 -0.000002 -0.411758
6 6 0 1.103319 1.220137 0.177006
7 1 0 -1.328455 2.147064 -0.344208
8 1 0 -1.614941 0.000003 -1.486842
9 1 0 1.614940 -0.000003 -1.486842
10 1 0 1.112959 1.300219 1.260861
11 1 0 1.328458 2.147060 -0.344215
12 1 0 -1.112954 1.300216 1.260864
13 1 0 -1.328459 -2.147061 -0.344213
14 1 0 -1.112959 -1.300217 1.260862
15 1 0 1.112955 -1.300218 1.260863
16 1 0 1.328455 -2.147063 -0.344210
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393233 0.000000
3 C 2.440275 1.393233 0.000000
4 C 3.290012 2.871457 2.206635 0.000000
5 C 2.871456 2.856913 2.871456 1.393233 0.000000
6 C 2.206634 2.871456 3.290013 2.440276 1.393233
7 H 1.086989 2.150451 3.414731 4.186076 3.494998
8 H 2.125768 1.091137 2.125768 3.412633 3.227703
9 H 3.412632 3.227703 3.412631 2.125768 1.091137
10 H 2.468405 3.308628 3.526871 2.743544 2.141907
11 H 2.654125 3.494997 4.186075 3.414732 2.150450
12 H 1.086852 2.141907 2.743541 3.526866 3.308625
13 H 3.414731 2.150451 1.086989 2.654126 3.494997
14 H 2.743542 2.141907 1.086852 2.468405 3.308626
15 H 3.526867 3.308627 2.468406 1.086852 2.141907
16 H 4.186075 3.494999 2.654126 1.086989 2.150450
6 7 8 9 10
6 C 0.000000
7 H 2.654125 0.000000
8 H 3.412632 2.448991 0.000000
9 H 2.125768 3.818256 3.229881 0.000000
10 H 1.086852 3.042022 4.084345 3.080979 0.000000
11 H 1.086989 2.656913 3.818252 2.448989 1.827525
12 H 2.468405 1.827525 3.080979 4.084343 2.225913
13 H 4.186076 4.294124 2.448990 3.818253 4.518907
14 H 3.526870 3.808731 3.080979 4.084343 3.423007
15 H 2.743543 4.518903 4.084345 3.080979 2.600437
16 H 3.414732 5.049624 3.818256 2.448989 3.808733
11 12 13 14 15
11 H 0.000000
12 H 3.042025 0.000000
13 H 5.049622 3.808730 0.000000
14 H 4.518905 2.600433 1.827525 0.000000
15 H 3.808733 3.423000 3.042025 2.225914 0.000000
16 H 4.294124 4.518902 2.656914 3.042024 1.827525
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 1.103316 -1.220138 0.177009
2 6 0 1.428457 -0.000002 -0.411759
3 6 0 1.103319 1.220137 0.177007
4 6 0 -1.103316 1.220139 0.177008
5 6 0 -1.428456 0.000001 -0.411758
6 6 0 -1.103319 -1.220137 0.177006
7 1 0 1.328455 -2.147064 -0.344208
8 1 0 1.614941 -0.000003 -1.486842
9 1 0 -1.614940 0.000003 -1.486842
10 1 0 -1.112959 -1.300219 1.260861
11 1 0 -1.328458 -2.147060 -0.344215
12 1 0 1.112954 -1.300216 1.260864
13 1 0 1.328459 2.147061 -0.344213
14 1 0 1.112959 1.300217 1.260862
15 1 0 -1.112955 1.300218 1.260863
16 1 0 -1.328455 2.147063 -0.344210
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4421872 3.5671200 2.2803274
Standard basis: 6-31G(d) (6D, 7F)
There are 110 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.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 225.1458562048 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 110
NBsUse= 110 1.00D-06 NBFU= 110
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (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=19758019.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.543093071 A.U. after 12 cycles
Convg = 0.3337D-08 -V/T = 2.0102
Range of M.O.s used for correlation: 1 110
NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0
NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
IDoAtm=1111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=19463113.
There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5.
48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00.
AX will form 48 AO Fock derivatives at one time.
48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01.
48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02.
48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03.
48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05.
22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06.
3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08.
Inverted reduced A of dimension 265 with in-core refinement.
Isotropic polarizability for W= 0.000000 69.67 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265
Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888
Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519
Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036
Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276
Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929
Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106
Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843
Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637
Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011
Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810
Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104
Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631
Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303
Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534
Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513
Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390
Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408
Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984
Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907
Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093
Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718
Alpha virt. eigenvalues -- 4.42738 4.53559
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.092617 0.566544 -0.042818 -0.021190 -0.023315 0.107708
2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315
3 C -0.042818 0.566544 5.092617 0.107708 -0.023315 -0.021191
4 C -0.021190 -0.023315 0.107708 5.092617 0.566544 -0.042818
5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544
6 C 0.107708 -0.023315 -0.021191 -0.042818 0.566544 5.092617
7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183
8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339
9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237
10 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465
11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835
12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013111
13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207
14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182
15 H 0.001183 -0.001341 -0.013111 0.370465 -0.035404 -0.008936
16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211
7 8 9 10 11 12
1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465
2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404
3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936
4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183
5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341
6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111
7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537
8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751
9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051
10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003861
11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861
12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631
13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054
14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001
15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174
16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008
13 14 15 16
1 C 0.005211 -0.008936 0.001183 0.000207
2 C -0.025869 -0.035404 -0.001341 0.000374
3 C 0.364835 0.370465 -0.013111 -0.007183
4 C -0.007183 -0.013111 0.370465 0.364835
5 C 0.000374 -0.001341 -0.035404 -0.025869
6 C 0.000207 0.001182 -0.008936 0.005211
7 H -0.000208 -0.000054 -0.000008 -0.000002
8 H -0.007039 0.005751 -0.000051 0.000054
9 H 0.000054 -0.000051 0.005751 -0.007039
10 H -0.000008 -0.000174 0.005001 -0.000054
11 H -0.000002 -0.000008 -0.000054 -0.000208
12 H -0.000054 0.005001 -0.000174 -0.000008
13 H 0.567530 -0.041537 0.000861 -0.001471
14 H -0.041537 0.575631 -0.003861 0.000861
15 H 0.000861 -0.003861 0.575631 -0.041537
16 H -0.001471 0.000861 -0.041537 0.567530
Mulliken atomic charges:
1
1 C -0.338319
2 C -0.020186
3 C -0.338319
4 C -0.338319
5 C -0.020186
6 C -0.338319
7 H 0.144298
8 H 0.117059
9 H 0.117059
10 H 0.145585
11 H 0.144298
12 H 0.145585
13 H 0.144298
14 H 0.145585
15 H 0.145585
16 H 0.144298
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.048437
2 C 0.096873
3 C -0.048436
4 C -0.048436
5 C 0.096873
6 C -0.048437
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C 0.081456
2 C -0.122098
3 C 0.081456
4 C 0.081456
5 C -0.122097
6 C 0.081456
7 H -0.008568
8 H 0.004152
9 H 0.004152
10 H -0.013915
11 H -0.008568
12 H -0.013915
13 H -0.008568
14 H -0.013915
15 H -0.013915
16 H -0.008568
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.058973
2 C -0.117946
3 C 0.058973
4 C 0.058973
5 C -0.117946
6 C 0.058973
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
11 H 0.000000
12 H 0.000000
13 H 0.000000
14 H 0.000000
15 H 0.000000
16 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 605.5380
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -42.4844 YY= -35.5686 ZZ= -35.6116
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.5962 YY= 2.3196 ZZ= 2.2766
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000
XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.5456 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -436.1349 YYYY= -319.1244 ZZZZ= -94.8291 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -119.4766 XXZZ= -79.0153 YYZZ= -70.2661
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.251458562048D+02 E-N=-9.924391026485D+02 KE= 2.321693654646D+02
Exact polarizability: 72.802 0.000 80.965 0.000 0.000 55.245
Approx polarizability: 124.886 0.000 140.154 0.000 0.000 81.667
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -530.3618 -8.3908 0.0002 0.0010 0.0010 15.4632
Low frequencies --- 17.6137 135.6121 261.7006
****** 1 imaginary frequencies (negative Signs) ******
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- -530.3618 135.5563 261.7006
Red. masses -- 9.1577 2.2437 6.7702
Frc consts -- 1.5177 0.0243 0.2732
IR Inten -- 0.3357 0.0000 0.2875
Atom AN X Y Z X Y Z X Y Z
1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01
2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03
3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01
4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01
5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03
6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01
7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01
8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01
9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01
10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01
11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01
12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01
13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01
14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01
15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01
16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01
4 5 6
A A A
Frequencies -- 339.3043 384.8878 401.5918
Red. masses -- 4.4914 2.0935 1.7250
Frc consts -- 0.3047 0.1827 0.1639
IR Inten -- 0.0000 6.2893 1.9968
Atom AN X Y Z X Y Z X Y Z
1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03
2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12
3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03
4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03
5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12
6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03
7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28
8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10
9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10
10 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05
11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28
12 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05
13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28
14 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05
15 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 0.08 -0.37 0.05
16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28
7 8 9
A A A
Frequencies -- 403.9640 437.1310 747.4732
Red. masses -- 2.0927 1.8402 1.4066
Frc consts -- 0.2012 0.2072 0.4630
IR Inten -- 0.1505 0.0655 0.0134
Atom AN X Y Z X Y Z X Y Z
1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01
2 6 0.16 0.00 0.12 0.11 0.00 -0.08 0.13 0.00 0.00
3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01
4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01
5 6 -0.16 0.00 0.12 -0.11 0.00 -0.08 -0.13 0.00 0.00
6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01
7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13
8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06
9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06
10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01
11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13
12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01
13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13
14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01
15 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01
16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13
10 11 12
A A A
Frequencies -- 769.4261 783.1776 831.6874
Red. masses -- 1.4513 1.1065 1.0965
Frc consts -- 0.5062 0.3999 0.4469
IR Inten -- 39.6892 1.6999 23.3338
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02
2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00
3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02
4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02
5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00
6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02
7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02
8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00
9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00
10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02
11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02
12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02
13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02
14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02
15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02
16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02
13 14 15
A A A
Frequencies -- 864.9013 960.6722 981.9005
Red. masses -- 1.1888 1.0636 1.2357
Frc consts -- 0.5239 0.5783 0.7019
IR Inten -- 0.0000 0.0000 2.4285
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.02 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01
2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01
3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01
4 6 0.00 -0.02 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01
5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01
6 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01
7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07
8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 -0.06
9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.27 0.00 -0.06
10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00
11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07
12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00
13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07
14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00
15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.02 0.00
16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07
16 17 18
A A A
Frequencies -- 989.4010 1013.0472 1020.1681
Red. masses -- 1.0830 1.3884 1.2413
Frc consts -- 0.6247 0.8395 0.7612
IR Inten -- 0.0930 0.2426 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00
2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00
3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00
4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00
5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00
6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00
7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03
8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00
9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00
10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01
11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03
12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01
13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03
14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01
15 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01
16 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03
19 20 21
A A A
Frequencies -- 1037.4144 1040.7514 1080.0377
Red. masses -- 1.4364 1.4135 1.3459
Frc consts -- 0.9108 0.9021 0.9250
IR Inten -- 0.1735 42.6366 0.0339
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01
2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05
3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01
4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01
5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05
6 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01
7 1 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10
8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.43 0.00 0.03
9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.43 0.00 0.03
10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03
11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10
12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03
13 1 0.11 -0.25 -0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10
14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03
15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03
16 1 -0.11 -0.25 -0.21 -0.13 0.18 0.20 0.13 0.16 0.10
22 23 24
A A A
Frequencies -- 1081.2986 1284.8458 1286.6866
Red. masses -- 1.3312 1.3792 2.1733
Frc consts -- 0.9170 1.3415 2.1199
IR Inten -- 7.2341 0.8669 0.2277
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09
2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17
3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09
4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09
5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17
6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09
7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02
8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18
9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18
10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07
11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02
12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07
13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02
14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07
15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07
16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02
25 26 27
A A A
Frequencies -- 1293.9512 1305.2592 1447.7166
Red. masses -- 2.0195 1.2586 1.3209
Frc consts -- 1.9922 1.2634 1.6311
IR Inten -- 0.5667 0.0000 4.0004
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03
2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00
3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03
4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03
5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00
6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03
7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27
8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00
9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00
10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03
11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27
12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03
13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27
14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03
15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03
16 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27
28 29 30
A A A
Frequencies -- 1460.1358 1542.4922 1556.7187
Red. masses -- 1.1880 1.3407 1.2923
Frc consts -- 1.4923 1.8794 1.8452
IR Inten -- 0.0000 0.3410 5.4703
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04
2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03
3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04
4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04
5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03
6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04
7 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33
8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04
9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04
10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06
11 1 -0.03 0.20 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33
12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06
13 1 0.03 -0.19 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33
14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06
15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06
16 1 0.03 0.20 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33
31 32 33
A A A
Frequencies -- 1575.2140 1639.2732 3134.9652
Red. masses -- 1.8792 3.4706 1.0843
Frc consts -- 2.7473 5.4949 6.2788
IR Inten -- 0.2023 0.0000 8.5657
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00
2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06
3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00
4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00
5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06
6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00
7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06
8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67
9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67
10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03
11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06
12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03
13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06
14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03
15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03
16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06
34 35 36
A A A
Frequencies -- 3138.1703 3147.7941 3151.7691
Red. masses -- 1.0856 1.0582 1.0615
Frc consts -- 6.2990 6.1780 6.2128
IR Inten -- 33.3442 0.0000 10.7343
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02
2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01
3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02
4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02
5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01
6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02
7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15
8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12
9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12
10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39
11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15
12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39
13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15
14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39
15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39
16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15
37 38 39
A A A
Frequencies -- 3157.2669 3162.8971 3226.1195
Red. masses -- 1.0553 1.0596 1.1166
Frc consts -- 6.1977 6.2456 6.8469
IR Inten -- 31.5545 5.2529 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04
2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00
3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04
4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04
5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00
6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04
7 1 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19
8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00
9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00
10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31
11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19
12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31
13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19
14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31
15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.31
16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19
40 41 42
A A A
Frequencies -- 3227.2141 3237.4340 3241.2087
Red. masses -- 1.1156 1.1148 1.1143
Frc consts -- 6.8456 6.8843 6.8972
IR Inten -- 1.2065 14.5818 48.4615
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04
2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01
3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04
4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04
5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01
6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04
7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17
8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10
9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10
10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34
11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17
12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34
13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17
14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34
15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34
16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 6 and mass 12.00000
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 1 and mass 1.00783
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 1 and mass 1.00783
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 1 and mass 1.00783
Molecular mass: 82.07825 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 406.27311 505.93791 791.43951
X 1.00000 0.00000 0.00000
Y 0.00000 1.00000 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944
Rotational constants (GHZ): 4.44219 3.56712 2.28033
1 imaginary frequencies ignored.
Zero-point vibrational energy 369542.2 (Joules/Mol)
88.32270 (Kcal/Mol)
Warning -- explicit consideration of 7 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 195.04 376.53 488.18 553.77 577.80
(Kelvin) 581.21 628.93 1075.45 1107.03 1126.82
1196.61 1244.40 1382.19 1412.73 1423.53
1457.55 1467.79 1492.61 1497.41 1553.93
1555.75 1848.60 1851.25 1861.70 1877.97
2082.94 2100.81 2219.30 2239.77 2266.38
2358.55 4510.51 4515.12 4528.97 4534.69
4542.60 4550.70 4641.66 4643.24 4657.94
4663.37
Zero-point correction= 0.140751 (Hartree/Particle)
Thermal correction to Energy= 0.147086
Thermal correction to Enthalpy= 0.148030
Thermal correction to Gibbs Free Energy= 0.111341
Sum of electronic and zero-point Energies= -234.402342
Sum of electronic and thermal Energies= -234.396008
Sum of electronic and thermal Enthalpies= -234.395063
Sum of electronic and thermal Free Energies= -234.431752
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 92.298 24.518 77.217
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 39.129
Rotational 0.889 2.981 26.589
Vibrational 90.520 18.557 11.498
Vibration 1 0.613 1.918 2.866
Vibration 2 0.669 1.743 1.650
Vibration 3 0.719 1.597 1.215
Vibration 4 0.754 1.502 1.020
Vibration 5 0.767 1.467 0.957
Vibration 6 0.769 1.462 0.948
Vibration 7 0.797 1.389 0.836
Q Log10(Q) Ln(Q)
Total Bot 0.611753D-51 -51.213424 -117.923267
Total V=0 0.336887D+14 13.527485 31.148184
Vib (Bot) 0.144966D-63 -63.838734 -146.994118
Vib (Bot) 1 0.150178D+01 0.176606 0.406651
Vib (Bot) 2 0.741568D+00 -0.129849 -0.298988
Vib (Bot) 3 0.547493D+00 -0.261622 -0.602406
Vib (Bot) 4 0.468150D+00 -0.329615 -0.758966
Vib (Bot) 5 0.443307D+00 -0.353295 -0.813493
Vib (Bot) 6 0.439935D+00 -0.356612 -0.821129
Vib (Bot) 7 0.396369D+00 -0.401900 -0.925409
Vib (V=0) 0.798315D+01 0.902174 2.077333
Vib (V=0) 1 0.208283D+01 0.318653 0.733726
Vib (V=0) 2 0.139438D+01 0.144383 0.332453
Vib (V=0) 3 0.124145D+01 0.093929 0.216280
Vib (V=0) 4 0.118496D+01 0.073702 0.169706
Vib (V=0) 5 0.116822D+01 0.067526 0.155483
Vib (V=0) 6 0.116599D+01 0.066695 0.153570
Vib (V=0) 7 0.113805D+01 0.056162 0.129317
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.292279D+08 7.465797 17.190634
Rotational 0.144382D+06 5.159513 11.880218
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000004329 0.000001045 0.000002180
2 6 -0.000007187 -0.000000102 -0.000007439
3 6 -0.000004335 -0.000000987 0.000002151
4 6 0.000004262 -0.000000946 0.000002193
5 6 0.000007334 -0.000000140 -0.000007610
6 6 0.000004192 0.000001084 0.000002239
7 1 0.000000187 -0.000006046 0.000002906
8 1 0.000001526 0.000000008 0.000008586
9 1 -0.000001529 0.000000001 0.000008543
10 1 0.000001467 -0.000000585 -0.000005604
11 1 -0.000000139 -0.000006041 0.000002934
12 1 -0.000001470 -0.000000555 -0.000005645
13 1 0.000000184 0.000006065 0.000002929
14 1 -0.000001443 0.000000569 -0.000005663
15 1 0.000001464 0.000000576 -0.000005620
16 1 -0.000000185 0.000006056 0.000002920
-------------------------------------------------------------------
Cartesian Forces: Max 0.000008586 RMS 0.000004042
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- -0.11715 0.00154 0.01008 0.01017 0.01233
Eigenvalues --- 0.01233 0.01585 0.01691 0.02779 0.02863
Eigenvalues --- 0.03291 0.03487 0.03534 0.04670 0.05033
Eigenvalues --- 0.06883 0.07027 0.07815 0.07985 0.08413
Eigenvalues --- 0.08816 0.12735 0.14289 0.15689 0.15956
Eigenvalues --- 0.16071 0.20238 0.20625 0.28380 0.30108
Eigenvalues --- 0.42201 0.48822 0.61709 0.63522 0.80033
Eigenvalues --- 0.91235 0.93053 0.93325 1.06659 1.11588
Eigenvalues --- 1.12772 1.25214
Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector:
X6 X4 X3 X1 Y5
1 -0.48827 0.48827 -0.48827 0.48827 -0.06698
Y2 X13 X11 X16 X7
1 -0.06698 -0.06285 -0.06285 0.06285 0.06285
Angle between quadratic step and forces= 66.63 degrees.
Linear search not attempted -- first point.
TrRot= 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 -2.08496 0.00000 0.00000 -0.00014 -0.00014 -2.08511
Y1 2.30573 0.00000 0.00000 -0.00001 -0.00001 2.30571
Z1 0.33450 0.00000 0.00000 0.00000 0.00000 0.33450
X2 -2.69939 -0.00001 0.00000 -0.00009 -0.00009 -2.69948
Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Z2 -0.77811 -0.00001 0.00000 -0.00002 -0.00003 -0.77814
X3 -2.08497 0.00000 0.00000 -0.00014 -0.00014 -2.08511
Y3 -2.30572 0.00000 0.00000 0.00001 0.00001 -2.30571
Z3 0.33449 0.00000 0.00000 0.00001 0.00000 0.33450
X4 2.08497 0.00000 0.00000 0.00014 0.00014 2.08511
Y4 -2.30573 0.00000 0.00000 0.00001 0.00001 -2.30571
Z4 0.33450 0.00000 0.00000 0.00000 0.00000 0.33450
X5 2.69939 0.00001 0.00000 0.00009 0.00009 2.69948
Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Z5 -0.77811 -0.00001 0.00000 -0.00002 -0.00003 -0.77814
X6 2.08497 0.00000 0.00000 0.00014 0.00014 2.08511
Y6 2.30573 0.00000 0.00000 -0.00002 -0.00002 2.30571
Z6 0.33449 0.00000 0.00000 0.00001 0.00000 0.33450
X7 -2.51042 0.00000 0.00000 -0.00013 -0.00013 -2.51055
Y7 4.05736 -0.00001 0.00000 -0.00002 -0.00002 4.05734
Z7 -0.65046 0.00000 0.00000 0.00002 0.00002 -0.65044
X8 -3.05180 0.00000 0.00000 -0.00011 -0.00011 -3.05190
Y8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
Z8 -2.80972 0.00001 0.00000 0.00001 0.00000 -2.80972
X9 3.05179 0.00000 0.00000 0.00011 0.00011 3.05190
Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Z9 -2.80972 0.00001 0.00000 0.00001 0.00000 -2.80972
X10 2.10319 0.00000 0.00000 0.00008 0.00008 2.10327
Y10 2.45706 0.00000 0.00000 -0.00005 -0.00005 2.45701
Z10 2.38268 -0.00001 0.00000 -0.00001 -0.00001 2.38267
X11 2.51042 0.00000 0.00000 0.00013 0.00013 2.51055
Y11 4.05736 -0.00001 0.00000 -0.00002 -0.00002 4.05734
Z11 -0.65047 0.00000 0.00000 0.00003 0.00003 -0.65044
X12 -2.10318 0.00000 0.00000 -0.00008 -0.00008 -2.10326
Y12 2.45705 0.00000 0.00000 -0.00004 -0.00004 2.45701
Z12 2.38269 -0.00001 0.00000 -0.00001 -0.00001 2.38267
X13 -2.51042 0.00000 0.00000 -0.00013 -0.00013 -2.51055
Y13 -4.05736 0.00001 0.00000 0.00002 0.00002 -4.05734
Z13 -0.65047 0.00000 0.00000 0.00003 0.00003 -0.65044
X14 -2.10319 0.00000 0.00000 -0.00008 -0.00008 -2.10327
Y14 -2.45705 0.00000 0.00000 0.00005 0.00005 -2.45701
Z14 2.38268 -0.00001 0.00000 -0.00001 -0.00001 2.38267
X15 2.10318 0.00000 0.00000 0.00008 0.00008 2.10326
Y15 -2.45706 0.00000 0.00000 0.00005 0.00005 -2.45701
Z15 2.38269 -0.00001 0.00000 -0.00001 -0.00001 2.38267
X16 2.51042 0.00000 0.00000 0.00013 0.00013 2.51055
Y16 -4.05736 0.00001 0.00000 0.00002 0.00002 -4.05734
Z16 -0.65046 0.00000 0.00000 0.00002 0.00002 -0.65044
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000144 0.001800 YES
RMS Displacement 0.000070 0.001200 YES
Predicted change in Energy=-2.684195D-09
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME.
-- THE GOLDEN PRINCIPLE,
PAUL DICKSON'S "THE OFFICIAL RULES"
Job cpu time: 0 days 0 hours 5 minutes 10.6 seconds.
File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Mar 8 16:45:46 2013.