Log. File2ActivationFrequency
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74062/Gau-12701.inp -scrdir=/home/scan-user-1/run/74062/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12702.
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.3998202.cx1b/rwf
--------------------------------------------------
# freq b3lyp/6-31g(d) scrf=check geom=connectivity
--------------------------------------------------
1/10=4,30=1,38=1,40=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=1,70=2,71=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;
-----------
Frequency 1
-----------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -1.4317 0.00015 -0.2598
H -1.82467 -0.00016 -1.27705
C -0.95143 1.21847 0.25438
H -0.81424 1.29992 1.33123
H -1.31076 2.14574 -0.19149
C -0.94776 -1.21846 0.25394
H -1.30885 -2.14547 -0.19127
H -0.81364 -1.30002 1.33125
C 1.4317 0.00004 0.2598
H 1.82465 -0.00031 1.27707
C 0.95153 1.2184 -0.25438
H 0.81434 1.29985 -1.33123
H 1.31094 2.14564 0.19149
C 0.94767 -1.21853 -0.25394
H 1.30867 -2.14557 0.19127
H 0.81354 -1.30007 -1.33125
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 -1.431697 0.000149 -0.259797
2 1 0 -1.824672 -0.000162 -1.277054
3 6 0 -0.951432 1.218472 0.254378
4 1 0 -0.814238 1.299920 1.331228
5 1 0 -1.310762 2.145744 -0.191494
6 6 0 -0.947762 -1.218458 0.253935
7 1 0 -1.308848 -2.145466 -0.191273
8 1 0 -0.813635 -1.300019 1.331251
9 6 0 1.431699 0.000039 0.259799
10 1 0 1.824650 -0.000306 1.277065
11 6 0 0.951526 1.218398 -0.254377
12 1 0 0.814341 1.299851 -1.331228
13 1 0 1.310937 2.145644 0.191485
14 6 0 0.947668 -1.218527 -0.253937
15 1 0 1.308673 -2.145567 0.191270
16 1 0 0.813535 -1.300072 -1.331254
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.090523 0.000000
3 C 1.406891 2.143105 0.000000
4 H 2.145232 3.084530 1.088605 0.000000
5 H 2.150086 2.459158 1.089841 1.811253 0.000000
6 C 1.408232 2.144095 2.436933 2.742374 3.412921
7 H 2.150221 2.459131 3.412101 3.799123 4.291210
8 H 2.145663 3.084652 2.742524 2.599939 3.799891
9 C 2.910157 3.600815 2.676550 2.807469 3.511240
10 H 3.600797 4.454332 3.199678 2.942321 4.073451
11 C 2.676548 3.199692 1.969792 2.374597 2.445787
12 H 2.807468 2.942339 2.374600 3.121048 2.555502
13 H 3.511246 4.073467 2.445796 2.555510 2.649524
14 C 2.673309 3.196412 3.131123 3.458271 4.052496
15 H 3.509585 4.071436 4.053248 4.204478 5.042152
16 H 2.807073 2.941571 3.460116 4.061824 4.205394
6 7 8 9 10
6 C 0.000000
7 H 1.089925 0.000000
8 H 1.088693 1.810551 0.000000
9 C 2.673313 3.509595 2.807078 0.000000
10 H 3.196398 4.071429 2.941554 1.090523 0.000000
11 C 3.131125 4.053252 3.460120 1.406891 2.143105
12 H 3.458270 4.204478 4.061825 2.145229 3.084530
13 H 4.052506 5.042162 4.205409 2.150086 2.459164
14 C 1.962292 2.440288 2.371002 1.408231 2.144091
15 H 2.440278 2.645327 2.553174 2.150222 2.459132
16 H 2.371002 2.553186 3.120355 2.145662 3.084651
11 12 13 14 15
11 C 0.000000
12 H 1.088606 0.000000
13 H 1.089841 1.811250 0.000000
14 C 2.436928 2.742364 3.412918 0.000000
15 H 3.412098 3.799114 4.291212 1.089925 0.000000
16 H 2.742516 2.599923 3.799882 1.088693 1.810553
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 -1.431697 0.000153 -0.259797
2 1 0 -1.824672 -0.000157 -1.277054
3 6 0 -0.951429 1.218474 0.254378
4 1 0 -0.814234 1.299922 1.331228
5 1 0 -1.310756 2.145747 -0.191494
6 6 0 -0.947765 -1.218456 0.253935
7 1 0 -1.308854 -2.145463 -0.191273
8 1 0 -0.813638 -1.300017 1.331251
9 6 0 1.431699 0.000035 0.259799
10 1 0 1.824650 -0.000311 1.277065
11 6 0 0.951529 1.218395 -0.254377
12 1 0 0.814345 1.299849 -1.331228
13 1 0 1.310943 2.145640 0.191485
14 6 0 0.947665 -1.218530 -0.253937
15 1 0 1.308667 -2.145571 0.191270
16 1 0 0.813532 -1.300074 -1.331254
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5157156 4.0731742 2.4601224
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 230.6579480303 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=19758005.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.556985358 A.U. after 13 cycles
Convg = 0.4682D-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= 1.25D+02 8.89D+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= 2.05D+01 8.80D-01.
48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.19D-02.
48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.61D-03.
48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.13D-05.
21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-11 1.23D-06.
3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-14 2.02D-08.
Inverted reduced A of dimension 264 with in-core refinement.
Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18665 -10.18663 -10.18649 -10.18647 -10.16937
Alpha occ. eigenvalues -- -10.16936 -0.80664 -0.74812 -0.69955 -0.62948
Alpha occ. eigenvalues -- -0.55631 -0.54151 -0.46978 -0.44890 -0.43221
Alpha occ. eigenvalues -- -0.40021 -0.37178 -0.36439 -0.35745 -0.34737
Alpha occ. eigenvalues -- -0.33433 -0.26438 -0.19335
Alpha virt. eigenvalues -- -0.01137 0.06397 0.10942 0.11171 0.13033
Alpha virt. eigenvalues -- 0.14666 0.15215 0.15428 0.18915 0.19160
Alpha virt. eigenvalues -- 0.19788 0.19914 0.22334 0.30431 0.31673
Alpha virt. eigenvalues -- 0.35233 0.35265 0.50262 0.51135 0.51632
Alpha virt. eigenvalues -- 0.52422 0.57501 0.57636 0.60942 0.62525
Alpha virt. eigenvalues -- 0.63413 0.64906 0.66903 0.74343 0.74783
Alpha virt. eigenvalues -- 0.79532 0.80621 0.81022 0.83913 0.85942
Alpha virt. eigenvalues -- 0.86119 0.87832 0.90598 0.93814 0.94148
Alpha virt. eigenvalues -- 0.94216 0.96046 0.97674 1.04778 1.16498
Alpha virt. eigenvalues -- 1.17987 1.22270 1.24539 1.37620 1.39595
Alpha virt. eigenvalues -- 1.40540 1.52898 1.56462 1.58458 1.71480
Alpha virt. eigenvalues -- 1.73354 1.74606 1.80071 1.80995 1.89191
Alpha virt. eigenvalues -- 1.95260 2.01555 2.04007 2.08521 2.08576
Alpha virt. eigenvalues -- 2.09183 2.24188 2.24512 2.26445 2.27470
Alpha virt. eigenvalues -- 2.28774 2.29552 2.31036 2.47258 2.51638
Alpha virt. eigenvalues -- 2.58696 2.59442 2.76208 2.79157 2.81317
Alpha virt. eigenvalues -- 2.84687 4.14444 4.25262 4.26658 4.42179
Alpha virt. eigenvalues -- 4.42343 4.50719
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.831994 0.377879 0.554234 -0.033088 -0.028083 0.551299
2 H 0.377879 0.616896 -0.053241 0.005623 -0.007283 -0.053302
3 C 0.554234 -0.053241 5.092196 0.375453 0.359532 -0.047642
4 H -0.033088 0.005623 0.375453 0.575556 -0.041813 -0.008052
5 H -0.028083 -0.007283 0.359532 -0.041813 0.577367 0.005481
6 C 0.551299 -0.053302 -0.047642 -0.008052 0.005481 5.092174
7 H -0.028061 -0.007253 0.005476 -0.000122 -0.000204 0.359542
8 H -0.033047 0.005615 -0.008025 0.004807 -0.000123 0.375352
9 C -0.055326 -0.000548 -0.040007 -0.007688 0.002168 -0.040270
10 H -0.000549 0.000026 -0.001124 0.001515 -0.000048 -0.001114
11 C -0.040006 -0.001124 0.147158 -0.023317 -0.009276 -0.021713
12 H -0.007688 0.001515 -0.023317 0.002397 -0.002087 -0.000152
13 H 0.002168 -0.000048 -0.009276 -0.002087 -0.000793 0.000565
14 C -0.040270 -0.001114 -0.021713 -0.000152 0.000565 0.151090
15 H 0.002202 -0.000049 0.000569 -0.000044 -0.000002 -0.009670
16 H -0.007695 0.001528 -0.000152 0.000066 -0.000043 -0.023667
7 8 9 10 11 12
1 C -0.028061 -0.033047 -0.055326 -0.000549 -0.040006 -0.007688
2 H -0.007253 0.005615 -0.000548 0.000026 -0.001124 0.001515
3 C 0.005476 -0.008025 -0.040007 -0.001124 0.147158 -0.023317
4 H -0.000122 0.004807 -0.007688 0.001515 -0.023317 0.002397
5 H -0.000204 -0.000123 0.002168 -0.000048 -0.009276 -0.002087
6 C 0.359542 0.375352 -0.040270 -0.001114 -0.021713 -0.000152
7 H 0.577566 -0.041696 0.002202 -0.000049 0.000569 -0.000044
8 H -0.041696 0.575873 -0.007696 0.001528 -0.000152 0.000066
9 C 0.002202 -0.007696 4.831994 0.377879 0.554233 -0.033088
10 H -0.000049 0.001528 0.377879 0.616897 -0.053242 0.005623
11 C 0.000569 -0.000152 0.554233 -0.053242 5.092197 0.375452
12 H -0.000044 0.000066 -0.033088 0.005623 0.375452 0.575557
13 H -0.000002 -0.000043 -0.028083 -0.007283 0.359532 -0.041813
14 C -0.009670 -0.023667 0.551300 -0.053303 -0.047643 -0.008052
15 H -0.000797 -0.002114 -0.028061 -0.007253 0.005476 -0.000122
16 H -0.002114 0.002442 -0.033047 0.005615 -0.008025 0.004807
13 14 15 16
1 C 0.002168 -0.040270 0.002202 -0.007695
2 H -0.000048 -0.001114 -0.000049 0.001528
3 C -0.009276 -0.021713 0.000569 -0.000152
4 H -0.002087 -0.000152 -0.000044 0.000066
5 H -0.000793 0.000565 -0.000002 -0.000043
6 C 0.000565 0.151090 -0.009670 -0.023667
7 H -0.000002 -0.009670 -0.000797 -0.002114
8 H -0.000043 -0.023667 -0.002114 0.002442
9 C -0.028083 0.551300 -0.028061 -0.033047
10 H -0.007283 -0.053303 -0.007253 0.005615
11 C 0.359532 -0.047643 0.005476 -0.008025
12 H -0.041813 -0.008052 -0.000122 0.004807
13 H 0.577367 0.005481 -0.000204 -0.000123
14 C 0.005481 5.092174 0.359542 0.375352
15 H -0.000204 0.359542 0.577566 -0.041696
16 H -0.000123 0.375352 -0.041696 0.575874
Mulliken atomic charges:
1
1 C -0.045963
2 H 0.114881
3 C -0.330119
4 H 0.150946
5 H 0.144641
6 C -0.329922
7 H 0.144656
8 H 0.150880
9 C -0.045963
10 H 0.114880
11 C -0.330120
12 H 0.150946
13 H 0.144640
14 C -0.329921
15 H 0.144657
16 H 0.150880
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.068918
3 C -0.034532
6 C -0.034385
9 C 0.068917
11 C -0.034533
14 C -0.034385
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C -0.199976
2 H 0.009337
3 C 0.126239
4 H -0.029211
5 H -0.001453
6 C 0.126840
7 H -0.002206
8 H -0.029571
9 C -0.199983
10 H 0.009338
11 C 0.126246
12 H -0.029212
13 H -0.001454
14 C 0.126842
15 H -0.002205
16 H -0.029571
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.190639
2 H 0.000000
3 C 0.095575
4 H 0.000000
5 H 0.000000
6 C 0.095063
7 H 0.000000
8 H 0.000000
9 C -0.190645
10 H 0.000000
11 C 0.095580
12 H 0.000000
13 H 0.000000
14 C 0.095066
15 H 0.000000
16 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 570.9045
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -42.4030 YY= -35.5080 ZZ= -36.3884
XY= 0.0003 XZ= 1.6706 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.3032 YY= 2.5918 ZZ= 1.7114
XY= 0.0003 XZ= 1.6706 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0002 YYY= 0.0288 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.0144 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0036
YYZ= 0.0000 XYZ= 0.0019
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -385.8337 YYYY= -319.7456 ZZZZ= -91.2763 XXXY= 0.0021
XXXZ= 10.2185 YYYX= 0.0006 YYYZ= -0.0005 ZZZX= 1.4119
ZZZY= -0.0001 XXYY= -111.4299 XXZZ= -73.0734 YYZZ= -70.6210
XXYZ= -0.0002 YYXZ= 3.3062 ZZXY= 0.0000
N-N= 2.306579480303D+02 E-N=-1.003450834264D+03 KE= 2.321962190727D+02
Exact polarizability: 72.887 0.000 75.875 6.020 0.000 53.220
Approx polarizability: 136.801 -0.001 119.460 14.531 -0.001 78.954
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 --- -564.9382 -0.0007 -0.0007 -0.0006 21.3168 26.5951
Low frequencies --- 39.4745 194.3347 268.6930
****** 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 -- -564.9382 194.3319 268.6621
Red. masses -- 10.4800 2.1438 7.9835
Frc consts -- 1.9707 0.0477 0.3395
IR Inten -- 0.0884 0.8677 0.0005
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00
2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00
3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08
4 1 -0.11 0.03 0.01 0.17 -0.20 0.14 0.14 0.04 -0.04
5 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03
6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08
7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03
8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04
9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00
10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00
11 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08
12 1 0.11 0.03 -0.01 -0.17 -0.20 -0.14 -0.14 0.04 0.04
13 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03
14 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08
15 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.23 0.02 0.03
16 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04
4 5 6
A A A
Frequencies -- 375.6106 388.0454 439.2722
Red. masses -- 1.9556 4.2917 1.7811
Frc consts -- 0.1626 0.3808 0.2025
IR Inten -- 3.2975 0.0004 0.0001
Atom AN X Y Z X Y Z X Y Z
1 6 -0.07 0.00 0.15 0.00 0.12 0.01 -0.01 0.00 0.11
2 1 -0.35 0.00 0.25 -0.01 0.11 0.01 -0.16 0.00 0.16
3 6 0.04 0.05 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06
4 1 0.16 0.26 -0.09 -0.25 0.25 0.04 -0.03 0.34 -0.08
5 1 -0.02 -0.03 -0.18 -0.14 0.14 -0.07 -0.07 -0.03 -0.27
6 6 0.03 -0.06 -0.06 0.19 0.17 -0.05 -0.01 -0.09 -0.06
7 1 -0.03 0.02 -0.18 0.14 0.14 0.05 -0.07 0.03 -0.27
8 1 0.15 -0.27 -0.09 0.26 0.23 -0.05 -0.03 -0.34 -0.08
9 6 -0.07 0.00 0.15 0.00 -0.12 0.01 0.01 0.00 -0.11
10 1 -0.35 0.00 0.25 -0.01 -0.11 0.01 0.16 0.00 -0.16
11 6 0.04 -0.05 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06
12 1 0.16 -0.26 -0.09 -0.25 -0.25 0.04 0.03 0.34 0.08
13 1 -0.02 0.03 -0.18 -0.14 -0.14 -0.07 0.07 -0.03 0.27
14 6 0.03 0.06 -0.06 0.19 -0.17 -0.05 0.01 -0.09 0.06
15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.05 0.07 0.03 0.27
16 1 0.15 0.27 -0.09 0.26 -0.23 -0.05 0.03 -0.34 0.08
7 8 9
A A A
Frequencies -- 487.1288 518.2854 780.4906
Red. masses -- 1.5354 2.7524 1.3935
Frc consts -- 0.2147 0.4356 0.5001
IR Inten -- 1.2491 0.0002 0.0030
Atom AN X Y Z X Y Z X Y Z
1 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05
2 1 0.39 0.00 -0.08 0.58 0.00 -0.12 0.46 0.00 -0.17
3 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02
4 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.13 0.08 0.03
5 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.02 -0.16
6 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02
7 1 0.00 0.03 -0.23 -0.06 0.01 -0.04 0.27 0.02 -0.16
8 1 -0.20 -0.26 0.01 -0.06 -0.14 0.08 -0.12 -0.08 0.03
9 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05
10 1 0.39 0.00 -0.08 -0.58 0.00 0.12 -0.46 0.00 0.17
11 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02
12 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.13 0.08 -0.03
13 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.02 0.16
14 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02
15 1 0.00 -0.03 -0.23 0.06 0.01 0.04 -0.27 0.02 0.16
16 1 -0.20 0.26 0.01 0.06 -0.14 -0.08 0.12 -0.08 -0.03
10 11 12
A A A
Frequencies -- 791.7750 828.6776 883.5598
Red. masses -- 1.7493 1.1741 1.1211
Frc consts -- 0.6461 0.4751 0.5157
IR Inten -- 169.2469 0.1186 29.9939
Atom AN X Y Z X Y Z X Y Z
1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00
2 1 -0.40 0.00 0.19 0.01 -0.08 0.00 0.00 -0.17 0.00
3 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02
4 1 0.12 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01
5 1 -0.34 -0.02 0.12 -0.18 0.12 0.27 -0.40 0.01 0.22
6 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02
7 1 -0.32 0.03 0.10 0.19 0.12 -0.27 0.39 0.01 -0.22
8 1 0.10 0.03 -0.02 -0.27 -0.21 0.07 0.10 -0.13 -0.01
9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00
10 1 -0.40 0.00 0.19 0.01 0.08 0.00 0.00 -0.17 0.00
11 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02
12 1 0.12 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01
13 1 -0.34 0.02 0.12 -0.18 -0.12 0.27 0.40 0.01 -0.22
14 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02
15 1 -0.32 -0.03 0.10 0.19 -0.12 -0.27 -0.39 0.01 0.22
16 1 0.10 -0.03 -0.02 -0.27 0.21 0.07 -0.10 -0.13 0.01
13 14 15
A A A
Frequencies -- 940.5897 988.9102 989.9982
Red. masses -- 1.2566 1.6909 1.1780
Frc consts -- 0.6550 0.9743 0.6802
IR Inten -- 1.1493 0.0011 18.6380
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05
2 1 0.00 0.19 0.00 0.32 0.00 -0.16 0.43 0.00 -0.13
3 6 0.01 0.00 0.07 0.02 0.10 -0.03 -0.01 0.04 -0.03
4 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.06
5 1 -0.20 -0.19 -0.15 -0.25 0.15 0.27 -0.20 0.07 0.18
6 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03
7 1 0.19 -0.19 0.16 -0.25 -0.14 0.27 -0.19 -0.07 0.18
8 1 0.20 0.29 -0.08 -0.06 0.09 0.01 0.24 0.07 -0.05
9 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05
10 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.13
11 6 -0.01 0.00 -0.07 -0.02 0.10 0.03 -0.01 -0.04 -0.03
12 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.06
13 1 0.20 -0.19 0.15 0.25 0.15 -0.27 -0.20 -0.07 0.18
14 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03
15 1 -0.19 -0.19 -0.16 0.25 -0.14 -0.27 -0.19 0.07 0.18
16 1 -0.20 0.29 0.08 0.06 0.09 -0.01 0.24 -0.07 -0.05
16 17 18
A A A
Frequencies -- 1002.4025 1036.6805 1053.8014
Red. masses -- 1.0371 1.6535 1.2795
Frc consts -- 0.6140 1.0470 0.8371
IR Inten -- 0.0002 0.2317 0.0062
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03
2 1 0.00 0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.01
3 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01
4 1 0.23 0.23 -0.03 -0.08 0.03 -0.01 0.19 -0.01 -0.02
5 1 -0.26 -0.16 -0.08 -0.33 -0.30 -0.12 0.37 0.24 0.05
6 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01
7 1 0.27 -0.15 0.07 -0.33 0.30 -0.12 0.38 -0.25 0.05
8 1 -0.24 0.23 0.03 -0.07 -0.04 -0.02 0.18 0.02 -0.02
9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03
10 1 0.00 -0.27 0.00 0.16 0.00 0.00 0.10 0.00 -0.01
11 6 0.01 0.01 0.02 0.03 0.11 -0.01 0.02 0.07 -0.01
12 1 0.23 -0.23 -0.03 -0.08 -0.03 -0.01 -0.19 -0.01 0.02
13 1 -0.26 0.16 -0.08 -0.33 0.30 -0.12 -0.37 0.24 -0.05
14 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01
15 1 0.27 0.15 0.07 -0.33 -0.30 -0.12 -0.38 -0.25 -0.05
16 1 -0.24 -0.23 0.03 -0.07 0.04 -0.02 -0.18 0.02 0.02
19 20 21
A A A
Frequencies -- 1056.7120 1127.9228 1127.9554
Red. masses -- 1.0497 1.2301 1.2102
Frc consts -- 0.6906 0.9221 0.9072
IR Inten -- 1.4481 0.0035 0.0018
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04
2 1 -0.01 -0.16 0.00 -0.01 -0.03 0.00 -0.26 0.01 0.06
3 6 -0.01 0.01 0.03 0.07 0.02 -0.02 0.02 0.03 0.04
4 1 -0.41 -0.12 0.10 -0.36 -0.06 0.05 -0.42 0.03 0.11
5 1 0.20 0.09 0.02 -0.35 -0.08 0.09 0.08 0.04 0.01
6 6 0.01 0.01 -0.02 -0.06 0.01 0.02 0.03 -0.03 0.05
7 1 -0.19 0.09 -0.02 0.34 -0.09 -0.08 0.07 -0.04 0.01
8 1 0.40 -0.12 -0.09 0.30 -0.06 -0.04 -0.45 -0.02 0.12
9 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04
10 1 0.01 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06
11 6 0.01 0.01 -0.03 0.07 -0.02 -0.02 -0.03 0.03 -0.04
12 1 0.41 -0.12 -0.10 -0.34 0.06 0.04 0.43 0.02 -0.12
13 1 -0.20 0.09 -0.02 -0.35 0.08 0.09 -0.06 0.04 -0.01
14 6 -0.01 0.01 0.02 -0.06 -0.01 0.02 -0.02 -0.03 -0.05
15 1 0.19 0.09 0.02 0.33 0.09 -0.08 -0.08 -0.04 -0.01
16 1 -0.40 -0.12 0.09 0.32 0.06 -0.04 0.43 -0.02 -0.12
22 23 24
A A A
Frequencies -- 1161.6952 1259.9051 1271.7655
Red. masses -- 1.3791 1.4095 1.8591
Frc consts -- 1.0965 1.3182 1.7716
IR Inten -- 0.5162 1.4714 0.0067
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.00 0.02 0.00 0.09 -0.01 0.07 0.00 0.14
2 1 -0.04 0.00 0.02 0.00 0.54 -0.01 0.03 0.03 0.16
3 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.02 -0.08
4 1 -0.39 -0.11 0.06 -0.17 -0.20 -0.02 -0.21 -0.40 -0.03
5 1 -0.16 0.06 0.15 -0.10 -0.08 -0.03 0.12 0.08 0.03
6 6 0.07 -0.06 -0.03 0.00 -0.04 0.06 -0.03 0.01 -0.07
7 1 -0.20 -0.05 0.15 0.09 -0.07 0.03 0.13 -0.09 0.03
8 1 -0.42 0.12 0.06 0.19 -0.23 0.02 -0.19 0.38 -0.02
9 6 -0.02 0.00 0.02 0.00 0.09 0.01 -0.07 0.00 -0.14
10 1 -0.04 0.00 0.02 0.00 0.54 0.01 -0.03 0.03 -0.16
11 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.02 0.08
12 1 -0.39 0.11 0.06 0.17 -0.20 0.02 0.21 -0.40 0.03
13 1 -0.16 -0.06 0.15 0.10 -0.08 0.03 -0.12 0.08 -0.03
14 6 0.07 0.06 -0.03 0.00 -0.04 -0.06 0.03 0.01 0.07
15 1 -0.20 0.05 0.15 -0.09 -0.07 -0.03 -0.13 -0.09 -0.03
16 1 -0.42 -0.12 0.06 -0.19 -0.23 -0.02 0.19 0.38 0.02
25 26 27
A A A
Frequencies -- 1296.9697 1301.8641 1439.4684
Red. masses -- 1.2916 2.0103 1.4103
Frc consts -- 1.2801 2.0074 1.7217
IR Inten -- 0.0071 1.6985 0.5679
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.06 0.01 0.08 0.00 0.14 0.00 0.13 0.00
2 1 0.00 -0.61 0.01 0.05 0.06 0.17 0.00 -0.46 0.00
3 6 0.03 0.04 0.04 -0.05 -0.04 -0.08 0.02 -0.01 0.02
4 1 0.08 0.18 0.03 -0.10 -0.40 -0.05 0.03 -0.17 0.02
5 1 -0.04 0.02 0.05 0.22 0.06 -0.05 -0.10 -0.20 -0.24
6 6 -0.03 0.04 -0.05 -0.05 0.03 -0.07 -0.02 -0.01 -0.02
7 1 0.07 0.01 -0.05 0.22 -0.07 -0.04 0.10 -0.20 0.24
8 1 -0.09 0.22 -0.04 -0.08 0.36 -0.04 -0.03 -0.17 -0.02
9 6 0.00 0.06 0.01 0.08 0.00 0.14 0.00 0.13 0.00
10 1 0.00 0.61 0.01 0.05 -0.06 0.17 0.00 -0.46 0.00
11 6 0.03 -0.04 0.04 -0.05 0.04 -0.08 -0.02 -0.01 -0.02
12 1 0.08 -0.18 0.03 -0.10 0.40 -0.05 -0.03 -0.17 -0.02
13 1 -0.04 -0.02 0.05 0.22 -0.06 -0.05 0.10 -0.20 0.24
14 6 -0.03 -0.04 -0.05 -0.05 -0.03 -0.07 0.02 -0.01 0.02
15 1 0.07 -0.01 -0.05 0.22 0.07 -0.04 -0.10 -0.20 -0.24
16 1 -0.09 -0.22 -0.04 -0.08 -0.36 -0.04 0.03 -0.17 0.02
28 29 30
A A A
Frequencies -- 1472.6387 1549.6766 1550.6448
Red. masses -- 1.2282 1.2600 1.2379
Frc consts -- 1.5694 1.7828 1.7538
IR Inten -- 0.0004 7.3147 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 -0.01 0.02
2 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.01 0.03
3 6 0.01 0.00 -0.02 0.01 0.06 0.03 -0.01 -0.05 -0.03
4 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.08 0.29 -0.04
5 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.14 0.31
6 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04
7 1 -0.06 0.19 -0.30 -0.07 0.15 -0.33 0.05 -0.15 0.35
8 1 0.10 0.26 0.02 0.09 0.32 0.05 -0.09 -0.34 -0.05
9 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 -0.01 -0.02
10 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.01 -0.03
11 6 0.01 0.00 -0.02 0.01 -0.06 0.03 0.01 -0.05 0.03
12 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.08 0.29 0.04
13 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.14 -0.31
14 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04
15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.33 -0.05 -0.15 -0.35
16 1 0.10 -0.26 0.02 0.09 -0.32 0.05 0.10 -0.34 0.05
31 32 33
A A A
Frequencies -- 1556.1226 1609.3915 3127.4199
Red. masses -- 1.6111 2.9331 1.0584
Frc consts -- 2.2986 4.4761 6.0989
IR Inten -- 0.0017 0.0007 3.1379
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00
2 1 0.00 -0.22 0.00 0.00 0.33 0.00 -0.02 0.00 -0.06
3 6 0.00 -0.09 -0.03 0.03 0.13 0.03 0.00 -0.02 -0.01
4 1 -0.12 0.36 -0.04 0.04 -0.32 0.07 0.03 0.01 0.22
5 1 -0.01 0.08 0.31 -0.04 -0.01 -0.22 -0.07 0.17 -0.09
6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 -0.01 -0.04 0.02
7 1 0.02 0.06 -0.26 0.03 -0.01 0.21 0.15 0.39 0.20
8 1 0.10 0.31 0.04 -0.04 -0.31 -0.07 -0.06 0.02 -0.43
9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00
10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 -0.02 0.00 -0.06
11 6 0.00 -0.09 0.03 0.03 -0.13 0.03 0.00 0.02 -0.01
12 1 0.12 0.36 0.04 0.04 0.32 0.07 0.03 -0.01 0.22
13 1 0.01 0.08 -0.31 -0.04 0.01 -0.22 -0.07 -0.17 -0.09
14 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 -0.01 0.04 0.02
15 1 -0.02 0.06 0.26 0.03 0.01 0.21 0.15 -0.39 0.20
16 1 -0.10 0.31 -0.04 -0.04 0.31 -0.07 -0.06 -0.02 -0.43
34 35 36
A A A
Frequencies -- 3128.8879 3131.5843 3132.6957
Red. masses -- 1.0585 1.0578 1.0596
Frc consts -- 6.1054 6.1119 6.1265
IR Inten -- 22.3670 42.4009 10.3615
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02
2 1 0.07 0.00 0.18 0.04 0.00 0.11 0.10 0.00 0.25
3 6 0.01 -0.04 -0.02 0.00 0.01 0.01 0.01 -0.04 -0.02
4 1 0.06 0.02 0.40 -0.03 -0.01 -0.18 0.07 0.02 0.41
5 1 -0.15 0.40 -0.20 0.05 -0.13 0.07 -0.15 0.39 -0.20
6 6 0.00 0.02 -0.01 0.01 0.04 -0.02 0.00 0.01 0.00
7 1 -0.07 -0.19 -0.09 -0.15 -0.39 -0.20 -0.05 -0.13 -0.07
8 1 0.02 -0.01 0.16 0.07 -0.02 0.45 0.02 0.00 0.10
9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.02
10 1 0.07 0.00 0.18 -0.04 0.00 -0.11 -0.10 0.00 -0.25
11 6 0.01 0.04 -0.02 0.00 0.01 -0.01 -0.01 -0.04 0.02
12 1 0.06 -0.02 0.40 0.03 -0.01 0.18 -0.07 0.02 -0.41
13 1 -0.15 -0.40 -0.20 -0.05 -0.13 -0.07 0.15 0.39 0.20
14 6 0.00 -0.02 -0.01 -0.01 0.04 0.02 0.00 0.01 0.00
15 1 -0.07 0.19 -0.09 0.15 -0.39 0.20 0.05 -0.13 0.07
16 1 0.02 0.01 0.16 -0.07 -0.02 -0.45 -0.02 0.00 -0.10
37 38 39
A A A
Frequencies -- 3143.7028 3144.9412 3195.7619
Red. masses -- 1.0887 1.0863 1.1148
Frc consts -- 6.3391 6.3305 6.7078
IR Inten -- 21.6724 0.0161 11.0956
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00
2 1 0.24 0.00 0.60 0.23 0.00 0.58 0.01 0.00 0.03
3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.03
4 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.23 -0.04 -0.02 -0.27
5 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.09 0.25 -0.12
6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.02 -0.03 -0.05
7 1 0.01 0.02 0.01 0.02 0.06 0.03 0.13 0.36 0.17
8 1 -0.03 0.01 -0.18 -0.03 0.01 -0.22 0.06 -0.03 0.40
9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00
10 1 0.24 0.00 0.60 -0.23 0.00 -0.58 -0.01 0.00 -0.03
11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.03
12 1 -0.03 0.01 -0.19 0.03 -0.02 0.23 0.04 -0.02 0.27
13 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.09 0.25 0.12
14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.02 -0.03 0.05
15 1 0.01 -0.02 0.01 -0.02 0.06 -0.03 -0.13 0.36 -0.17
16 1 -0.03 -0.01 -0.18 0.03 0.01 0.22 -0.06 -0.03 -0.40
40 41 42
A A A
Frequencies -- 3199.3486 3199.8627 3202.4213
Red. masses -- 1.1143 1.1138 1.1122
Frc consts -- 6.7204 6.7191 6.7201
IR Inten -- 0.3835 3.8039 58.3771
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01
2 1 0.06 0.00 0.14 -0.02 0.00 -0.04 0.06 0.00 0.15
3 6 -0.02 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.03 -0.05
4 1 0.06 0.03 0.39 0.03 0.02 0.26 0.06 0.03 0.42
5 1 0.13 -0.35 0.17 0.08 -0.22 0.10 0.13 -0.35 0.17
6 6 -0.01 -0.02 -0.03 0.02 0.03 0.05 -0.01 -0.02 -0.03
7 1 0.09 0.24 0.11 -0.13 -0.36 -0.17 0.08 0.20 0.10
8 1 0.04 -0.02 0.27 -0.06 0.03 -0.43 0.03 -0.02 0.25
9 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01
10 1 -0.06 0.00 -0.14 -0.02 0.00 -0.04 0.06 0.00 0.15
11 6 0.02 0.03 0.05 -0.01 -0.02 -0.03 -0.02 -0.03 -0.05
12 1 -0.06 0.03 -0.39 0.03 -0.02 0.26 0.06 -0.03 0.42
13 1 -0.13 -0.35 -0.17 0.08 0.22 0.10 0.13 0.35 0.17
14 6 0.01 -0.02 0.03 0.02 -0.03 0.05 -0.01 0.02 -0.03
15 1 -0.09 0.24 -0.11 -0.13 0.36 -0.17 0.08 -0.20 0.10
16 1 -0.04 -0.02 -0.27 -0.06 -0.03 -0.43 0.03 0.02 0.25
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 1 and mass 1.00783
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
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 6 and mass 12.00000
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 6 and mass 12.00000
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 6 and mass 12.00000
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 -- 399.65785 443.07980 733.59812
X 0.99990 0.00003 0.01410
Y -0.00003 1.00000 0.00000
Z -0.01410 0.00000 0.99990
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.21672 0.19548 0.11807
Rotational constants (GHZ): 4.51572 4.07317 2.46012
1 imaginary frequencies ignored.
Zero-point vibrational energy 372981.2 (Joules/Mol)
89.14464 (Kcal/Mol)
Warning -- explicit consideration of 7 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 279.60 386.54 540.42 558.31 632.01
(Kelvin) 700.87 745.70 1122.95 1139.19 1192.28
1271.24 1353.30 1422.82 1424.38 1442.23
1491.55 1516.18 1520.37 1622.83 1622.87
1671.42 1812.72 1829.78 1866.05 1873.09
2071.07 2118.80 2229.64 2231.03 2238.91
2315.55 4499.65 4501.77 4505.65 4507.24
4523.08 4524.86 4597.98 4603.14 4603.88
4607.56
Zero-point correction= 0.142061 (Hartree/Particle)
Thermal correction to Energy= 0.147980
Thermal correction to Enthalpy= 0.148924
Thermal correction to Gibbs Free Energy= 0.113178
Sum of electronic and zero-point Energies= -234.414924
Sum of electronic and thermal Energies= -234.409005
Sum of electronic and thermal Enthalpies= -234.408061
Sum of electronic and thermal Free Energies= -234.443808
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 92.859 23.272 75.235
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 39.129
Rotational 0.889 2.981 26.366
Vibrational 91.081 17.310 9.740
Vibration 1 0.635 1.848 2.186
Vibration 2 0.673 1.731 1.605
Vibration 3 0.746 1.522 1.057
Vibration 4 0.756 1.496 1.008
Vibration 5 0.799 1.385 0.829
Vibration 6 0.843 1.279 0.691
Vibration 7 0.873 1.209 0.614
Q Log10(Q) Ln(Q)
Total Bot 0.875014D-52 -52.057985 -119.867940
Total V=0 0.192934D+14 13.285410 30.590786
Vib (Bot) 0.232037D-64 -64.634443 -148.826305
Vib (Bot) 1 0.102825D+01 0.012099 0.027859
Vib (Bot) 2 0.719838D+00 -0.142765 -0.328730
Vib (Bot) 3 0.482836D+00 -0.316200 -0.728078
Vib (Bot) 4 0.463301D+00 -0.334137 -0.769378
Vib (Bot) 5 0.393768D+00 -0.404760 -0.931994
Vib (Bot) 6 0.341226D+00 -0.466958 -1.075211
Vib (Bot) 7 0.311928D+00 -0.505946 -1.164984
Vib (V=0) 0.511625D+01 0.708952 1.632421
Vib (V=0) 1 0.164337D+01 0.215736 0.496750
Vib (V=0) 2 0.137645D+01 0.138761 0.319508
Vib (V=0) 3 0.119508D+01 0.077396 0.178210
Vib (V=0) 4 0.118165D+01 0.072489 0.166913
Vib (V=0) 5 0.113644D+01 0.055546 0.127899
Vib (V=0) 6 0.110534D+01 0.043495 0.100152
Vib (V=0) 7 0.108932D+01 0.037156 0.085554
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.292279D+08 7.465797 17.190634
Rotational 0.129021D+06 5.110661 11.767731
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000011266 0.000247758 -0.000089440
2 1 0.000060106 -0.000001942 -0.000020341
3 6 -0.000475405 -0.000018524 0.000158777
4 1 0.000083333 -0.000016166 -0.000046105
5 1 -0.000098552 -0.000045359 -0.000036573
6 6 0.000488121 -0.000245581 0.000029704
7 1 -0.000109322 0.000044078 -0.000011392
8 1 -0.000023028 0.000036321 -0.000006643
9 6 0.000009591 0.000247838 0.000090315
10 1 -0.000059024 -0.000001684 0.000020236
11 6 0.000476595 -0.000018209 -0.000159468
12 1 -0.000083370 -0.000016156 0.000046095
13 1 0.000097623 -0.000045522 0.000037086
14 6 -0.000488551 -0.000247124 -0.000030392
15 1 0.000109812 0.000044175 0.000011125
16 1 0.000023339 0.000036097 0.000007017
-------------------------------------------------------------------
Cartesian Forces: Max 0.000488551 RMS 0.000166359
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 --- -0.13787 0.00299 0.00952 0.01196 0.01294
Eigenvalues --- 0.01691 0.01964 0.02366 0.03268 0.03554
Eigenvalues --- 0.03843 0.04354 0.04713 0.04983 0.05144
Eigenvalues --- 0.06655 0.06972 0.07657 0.08584 0.08924
Eigenvalues --- 0.09000 0.14217 0.15232 0.15234 0.15892
Eigenvalues --- 0.16168 0.19135 0.20995 0.27677 0.32611
Eigenvalues --- 0.41568 0.49400 0.61253 0.64813 0.80420
Eigenvalues --- 0.90079 0.90436 0.90872 1.02066 1.08358
Eigenvalues --- 1.09667 1.19424
Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector:
X3 X11 X14 X6 Z3
1 0.48232 -0.48232 0.48081 -0.48081 -0.08785
Z11 Z14 Z6 Y1 Y9
1 0.08785 -0.08739 0.08738 -0.07110 -0.07110
Angle between quadratic step and forces= 41.67 degrees.
Linear search not attempted -- first point.
TrRot= -0.000001 -0.000078 0.000000 0.000000 0.000015 0.000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 -2.70552 -0.00001 0.00000 0.00042 0.00042 -2.70510
Y1 0.00028 0.00025 0.00000 0.00085 0.00078 0.00106
Z1 -0.49095 -0.00009 0.00000 0.00000 0.00004 -0.49091
X2 -3.44813 0.00006 0.00000 0.00212 0.00208 -3.44605
Y2 -0.00031 0.00000 0.00000 0.00055 0.00047 0.00017
Z2 -2.41328 -0.00002 0.00000 -0.00065 -0.00060 -2.41388
X3 -1.79795 -0.00048 0.00000 -0.00493 -0.00492 -1.80286
Y3 2.30258 -0.00002 0.00000 -0.00027 -0.00035 2.30223
Z3 0.48070 0.00016 0.00000 0.00148 0.00151 0.48221
X4 -1.53869 0.00008 0.00000 0.00123 0.00126 -1.53742
Y4 2.45649 -0.00002 0.00000 -0.00013 -0.00021 2.45628
Z4 2.51566 -0.00005 0.00000 0.00035 0.00037 2.51603
X5 -2.47698 -0.00010 0.00000 -0.00240 -0.00241 -2.47939
Y5 4.05487 -0.00005 0.00000 -0.00035 -0.00043 4.05444
Z5 -0.36187 -0.00004 0.00000 0.00022 0.00025 -0.36162
X6 -1.79101 0.00049 0.00000 0.00218 0.00218 -1.78883
Y6 -2.30255 -0.00025 0.00000 -0.00100 -0.00108 -2.30363
Z6 0.47987 0.00003 0.00000 -0.00026 -0.00023 0.47963
X7 -2.47336 -0.00011 0.00000 -0.00480 -0.00481 -2.47817
Y7 -4.05434 0.00004 0.00000 0.00092 0.00084 -4.05350
Z7 -0.36145 -0.00001 0.00000 0.00055 0.00059 -0.36086
X8 -1.53755 -0.00002 0.00000 -0.00117 -0.00113 -1.53868
Y8 -2.45668 0.00004 0.00000 0.00007 0.00000 -2.45668
Z8 2.51570 -0.00001 0.00000 0.00032 0.00035 2.51605
X9 2.70552 0.00001 0.00000 -0.00043 -0.00042 2.70510
Y9 0.00007 0.00025 0.00000 0.00085 0.00077 0.00084
Z9 0.49095 0.00009 0.00000 0.00000 -0.00004 0.49091
X10 3.44809 -0.00006 0.00000 -0.00208 -0.00204 3.44605
Y10 -0.00058 0.00000 0.00000 0.00055 0.00047 -0.00011
Z10 2.41330 0.00002 0.00000 0.00063 0.00058 2.41388
X11 1.79812 0.00048 0.00000 0.00492 0.00492 1.80304
Y11 2.30244 -0.00002 0.00000 -0.00028 -0.00035 2.30208
Z11 -0.48070 -0.00016 0.00000 -0.00148 -0.00151 -0.48221
X12 1.53888 -0.00008 0.00000 -0.00123 -0.00127 1.53761
Y12 2.45636 -0.00002 0.00000 -0.00012 -0.00020 2.45616
Z12 -2.51566 0.00005 0.00000 -0.00034 -0.00037 -2.51602
X13 2.47731 0.00010 0.00000 0.00238 0.00239 2.47970
Y13 4.05468 -0.00005 0.00000 -0.00036 -0.00044 4.05424
Z13 0.36185 0.00004 0.00000 -0.00020 -0.00024 0.36162
X14 1.79083 -0.00049 0.00000 -0.00218 -0.00219 1.78864
Y14 -2.30268 -0.00025 0.00000 -0.00101 -0.00109 -2.30377
Z14 -0.47987 -0.00003 0.00000 0.00026 0.00023 -0.47964
X15 2.47303 0.00011 0.00000 0.00481 0.00482 2.47785
Y15 -4.05453 0.00004 0.00000 0.00092 0.00084 -4.05369
Z15 0.36145 0.00001 0.00000 -0.00055 -0.00059 0.36086
X16 1.53736 0.00002 0.00000 0.00116 0.00112 1.53848
Y16 -2.45678 0.00004 0.00000 0.00005 -0.00002 -2.45681
Z16 -2.51571 0.00001 0.00000 -0.00032 -0.00034 -2.51605
Item Value Threshold Converged?
Maximum Force 0.000489 0.000450 NO
RMS Force 0.000166 0.000300 YES
Maximum Displacement 0.004919 0.001800 NO
RMS Displacement 0.001727 0.001200 NO
Predicted change in Energy=-1.267397D-05
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THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT.
-- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 7 minutes 50.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 8 15:55:04 2013.