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Entering Gaussian System, Link 0=/usr/local/Cluster-Apps/gaussian/g09/g09
Initial command:
/usr/local/Cluster-Apps/gaussian/g09/l1.exe "/home/ke291/rds/hpc-work/07Dec0359GDB59freqs/59962A1af/Gau-141118.inp" -scrdir="/home/ke291/rds/hpc-work/07Dec0359GDB59freqs/59962A1af/"
Entering Link 1 = /usr/local/Cluster-Apps/gaussian/g09/l1.exe PID= 141313.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
7-Dec-2020
******************************************
%mem=3400MB
%chk=59967A1af.chk
--------------------------------
# b3lyp/6-31g(2df,p) NoSymm Freq
--------------------------------
1/10=4,30=1,38=1/1,3;
2/12=2,15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=104,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3;
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=1,31=1/1,2,10;
10/6=1,31=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1,30=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
---------
59967A1af
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 3.68738 -0.26903 -0.02225
C 2.26318 -0.13291 -0.47017
C 1.235 0.17504 0.31501
C -0.19115 0.28249 -0.14185
O -0.70148 1.52882 0.30644
C -1.03973 -0.87971 0.41393
C -2.4976 -0.81233 0.03189
O -3.03067 0.13941 -0.49118
H 3.79302 -0.07407 1.04868
H 4.07326 -1.27579 -0.22603
H 4.33875 0.42885 -0.56263
H 2.07878 -0.30218 -1.53148
H 1.39157 0.36425 1.37679
H -0.21991 0.22292 -1.24185
H -1.60991 1.57244 -0.02164
H -0.99567 -0.88984 1.51373
H -0.64338 -1.85196 0.09165
H -3.09183 -1.7218 0.2714
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 3.687384 -0.269032 -0.022248
2 6 0 2.263178 -0.132912 -0.470171
3 6 0 1.234997 0.175037 0.315006
4 6 0 -0.191151 0.282488 -0.141854
5 8 0 -0.701478 1.528824 0.306438
6 6 0 -1.039726 -0.879707 0.413925
7 6 0 -2.497600 -0.812326 0.031887
8 8 0 -3.030669 0.139411 -0.491175
9 1 0 3.793017 -0.074069 1.048684
10 1 0 4.073257 -1.275788 -0.226033
11 1 0 4.338746 0.428853 -0.562629
12 1 0 2.078776 -0.302181 -1.531477
13 1 0 1.391569 0.364249 1.376794
14 1 0 -0.219907 0.222922 -1.241852
15 1 0 -1.609905 1.572436 -0.021635
16 1 0 -0.995668 -0.889841 1.513732
17 1 0 -0.643384 -1.851960 0.091646
18 1 0 -3.091826 -1.721799 0.271396
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.499175 0.000000
3 C 2.514983 1.329846 0.000000
4 C 3.919377 2.510793 1.501388 0.000000
5 O 4.754201 3.486212 2.362784 1.419420 0.000000
6 C 4.786308 3.499786 2.509310 1.542617 2.434540
7 C 6.209036 4.835150 3.871346 2.559006 2.963514
8 O 6.746774 5.300888 4.341325 2.864500 2.826975
9 H 1.093647 2.156569 2.672789 4.173501 4.829149
10 H 1.097262 2.154566 3.233162 4.540979 5.563045
11 H 1.096963 2.152234 3.235417 4.551751 5.231546
12 H 2.206012 1.090425 2.085473 2.724969 3.802673
13 H 2.762088 2.101940 1.089821 2.194990 2.623498
14 H 4.122666 2.624466 2.131395 1.101985 2.081944
15 H 5.608233 4.255604 3.187400 1.921271 0.966837
16 H 4.967456 3.889587 2.747140 2.182331 2.719200
17 H 4.612395 3.423283 2.772530 2.194289 3.388098
18 H 6.939341 5.634763 4.724541 3.549909 4.035039
6 7 8 9 10
6 C 0.000000
7 C 1.508605 0.000000
8 O 2.412812 1.209777 0.000000
9 H 4.940382 6.414886 6.998531 0.000000
10 H 5.168077 6.592229 7.248369 1.774138 0.000000
11 H 5.620849 6.973493 7.375443 1.774001 1.757721
12 H 3.720642 4.862877 5.232940 3.106105 2.574888
13 H 2.895814 4.280040 4.805835 2.463074 3.528488
14 H 2.151625 2.807496 2.910476 4.630153 4.659322
15 H 2.554960 2.545183 2.071859 5.748750 6.360227
16 H 1.100736 2.111320 3.036485 4.879883 5.373057
17 H 1.098283 2.126623 3.162968 4.874266 4.762310
18 H 2.222734 1.112479 2.012302 7.121815 7.196164
11 12 13 14 15
11 H 0.000000
12 H 2.565257 0.000000
13 H 3.528652 3.061768 0.000000
14 H 4.613574 2.375618 3.078008 0.000000
15 H 6.081686 4.404563 3.524793 2.289588 0.000000
16 H 5.874198 4.367018 2.700073 3.071366 2.966049
17 H 5.518315 3.527960 3.271731 2.502536 3.559984
18 H 7.780379 5.656924 5.066984 3.784148 3.624078
16 17 18
16 H 0.000000
17 H 1.752742 0.000000
18 H 2.574768 2.458479 0.000000
Symmetry turned off by external request.
Stoichiometry C6H10O2
Framework group C1[X(C6H10O2)]
Deg. of freedom 48
Full point group C1 NOp 1
Rotational constants (GHZ): 5.6002689 0.8764021 0.8091645
Standard basis: 6-31G(2df,p) (6D, 7F)
274 basis functions, 422 primitive gaussians, 298 cartesian basis functions
31 alpha electrons 31 beta electrons
nuclear repulsion energy 360.8408449733 Hartrees.
NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 274 RedAO= T EigKep= 6.33D-04 NBF= 274
NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not 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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -385.101294662 A.U. after 14 cycles
NFock= 14 Conv=0.57D-08 -V/T= 2.0075
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 274
NBasis= 274 NAE= 31 NBE= 31 NFC= 0 NFV= 0
NROrb= 274 NOA= 31 NOB= 31 NVA= 243 NVB= 243
**** Warning!!: The largest alpha MO coefficient is 0.18511451D+02
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 19 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
54 vectors produced by pass 0 Test12= 1.32D-14 1.75D-09 XBig12= 6.89D+01 4.92D+00.
AX will form 54 AO Fock derivatives at one time.
54 vectors produced by pass 1 Test12= 1.32D-14 1.75D-09 XBig12= 8.09D+00 5.41D-01.
54 vectors produced by pass 2 Test12= 1.32D-14 1.75D-09 XBig12= 7.26D-02 5.57D-02.
54 vectors produced by pass 3 Test12= 1.32D-14 1.75D-09 XBig12= 2.63D-04 2.06D-03.
54 vectors produced by pass 4 Test12= 1.32D-14 1.75D-09 XBig12= 3.65D-07 5.29D-05.
34 vectors produced by pass 5 Test12= 1.32D-14 1.75D-09 XBig12= 3.64D-10 1.84D-06.
6 vectors produced by pass 6 Test12= 1.32D-14 1.75D-09 XBig12= 3.51D-13 5.47D-08.
2 vectors produced by pass 7 Test12= 1.32D-14 1.75D-09 XBig12= 4.45D-16 2.55D-09.
InvSVY: IOpt=1 It= 1 EMax= 5.33D-15
Solved reduced A of dimension 312 with 57 vectors.
Isotropic polarizability for W= 0.000000 73.17 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -19.15742 -19.12133 -10.28702 -10.23757 -10.20110
Alpha occ. eigenvalues -- -10.18742 -10.18294 -10.17814 -1.06347 -1.00721
Alpha occ. eigenvalues -- -0.80449 -0.77127 -0.70682 -0.63165 -0.57670
Alpha occ. eigenvalues -- -0.55481 -0.50162 -0.49224 -0.45613 -0.44364
Alpha occ. eigenvalues -- -0.43926 -0.42529 -0.41120 -0.39408 -0.37506
Alpha occ. eigenvalues -- -0.36792 -0.35142 -0.32612 -0.26934 -0.26404
Alpha occ. eigenvalues -- -0.24665
Alpha virt. eigenvalues -- -0.03459 0.01886 0.10220 0.10490 0.11513
Alpha virt. eigenvalues -- 0.12539 0.14240 0.15281 0.16169 0.17082
Alpha virt. eigenvalues -- 0.18006 0.19075 0.20069 0.23864 0.24216
Alpha virt. eigenvalues -- 0.28219 0.29259 0.31916 0.39213 0.43333
Alpha virt. eigenvalues -- 0.44847 0.46163 0.48521 0.48997 0.49984
Alpha virt. eigenvalues -- 0.51977 0.54973 0.55915 0.57174 0.59097
Alpha virt. eigenvalues -- 0.59361 0.60667 0.61936 0.62903 0.66278
Alpha virt. eigenvalues -- 0.66893 0.69070 0.70192 0.71429 0.72230
Alpha virt. eigenvalues -- 0.73604 0.75265 0.75667 0.78966 0.80002
Alpha virt. eigenvalues -- 0.80777 0.81196 0.82219 0.83565 0.85414
Alpha virt. eigenvalues -- 0.87534 0.89946 0.92473 0.93128 0.93928
Alpha virt. eigenvalues -- 0.94843 0.95243 0.98609 1.01940 1.02560
Alpha virt. eigenvalues -- 1.03797 1.06506 1.11441 1.13602 1.14908
Alpha virt. eigenvalues -- 1.16731 1.18651 1.20868 1.24935 1.28397
Alpha virt. eigenvalues -- 1.32013 1.34201 1.36202 1.37814 1.39737
Alpha virt. eigenvalues -- 1.40445 1.41212 1.44563 1.51128 1.53004
Alpha virt. eigenvalues -- 1.53691 1.57422 1.58494 1.60578 1.61542
Alpha virt. eigenvalues -- 1.63278 1.64488 1.69110 1.70933 1.74084
Alpha virt. eigenvalues -- 1.74484 1.78812 1.82958 1.87091 1.91759
Alpha virt. eigenvalues -- 1.94206 1.95305 2.02026 2.03957 2.09539
Alpha virt. eigenvalues -- 2.10691 2.16780 2.18782 2.20267 2.21454
Alpha virt. eigenvalues -- 2.24880 2.31313 2.36461 2.39402 2.43610
Alpha virt. eigenvalues -- 2.44824 2.50182 2.52394 2.55726 2.60757
Alpha virt. eigenvalues -- 2.61901 2.67815 2.70122 2.71689 2.72985
Alpha virt. eigenvalues -- 2.74790 2.78483 2.80421 2.83062 2.85605
Alpha virt. eigenvalues -- 2.85752 2.88440 2.90472 2.93437 2.96058
Alpha virt. eigenvalues -- 2.96961 2.98071 3.02091 3.03436 3.04556
Alpha virt. eigenvalues -- 3.06943 3.08238 3.13714 3.15977 3.17632
Alpha virt. eigenvalues -- 3.20217 3.22453 3.24530 3.28987 3.30324
Alpha virt. eigenvalues -- 3.32712 3.34488 3.38414 3.41992 3.43118
Alpha virt. eigenvalues -- 3.43369 3.47477 3.48790 3.52968 3.55831
Alpha virt. eigenvalues -- 3.59295 3.60590 3.65279 3.69227 3.70747
Alpha virt. eigenvalues -- 3.74350 3.75890 3.78819 3.83317 3.92347
Alpha virt. eigenvalues -- 3.98446 3.99295 4.01860 4.09862 4.13019
Alpha virt. eigenvalues -- 4.15122 4.17169 4.21373 4.23450 4.26352
Alpha virt. eigenvalues -- 4.28429 4.29050 4.31096 4.33864 4.37109
Alpha virt. eigenvalues -- 4.39478 4.40222 4.43137 4.44289 4.46868
Alpha virt. eigenvalues -- 4.49742 4.51650 4.53066 4.55258 4.56884
Alpha virt. eigenvalues -- 4.60859 4.61725 4.64544 4.65456 4.68110
Alpha virt. eigenvalues -- 4.69358 4.72759 4.76250 4.78665 4.81660
Alpha virt. eigenvalues -- 4.82316 4.83786 4.87989 4.90465 4.92496
Alpha virt. eigenvalues -- 4.94560 5.00125 5.04285 5.05043 5.06897
Alpha virt. eigenvalues -- 5.07482 5.15016 5.20684 5.24467 5.28162
Alpha virt. eigenvalues -- 5.32641 5.36205 5.44403 5.47056 5.48748
Alpha virt. eigenvalues -- 5.51123 5.56363 5.62896 5.69355 5.79502
Alpha virt. eigenvalues -- 5.93492 5.95429 5.97131 6.01174 6.11102
Alpha virt. eigenvalues -- 6.18809 6.36858 6.37737 6.75702 7.15926
Alpha virt. eigenvalues -- 10.33391 10.66510 11.41333 11.69500 11.94070
Alpha virt. eigenvalues -- 12.36589 12.92955 13.32805
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.007681 0.383929 -0.000143 0.004254 -0.000050 -0.000206
2 C 0.383929 4.732880 0.664783 0.009359 -0.000021 -0.004410
3 C -0.000143 0.664783 4.747616 0.400055 -0.024441 -0.020512
4 C 0.004254 0.009359 0.400055 4.679004 0.327758 0.285969
5 O -0.000050 -0.000021 -0.024441 0.327758 7.918928 -0.046479
6 C -0.000206 -0.004410 -0.020512 0.285969 -0.046479 5.453860
7 C 0.000001 0.000045 0.003150 -0.013684 0.004464 0.273870
8 O 0.000000 -0.000007 0.000411 0.007553 -0.011778 -0.074653
9 H 0.369766 -0.018867 -0.010945 0.000014 0.000001 0.000004
10 H 0.368984 -0.021722 -0.001162 -0.000092 -0.000001 0.000016
11 H 0.370359 -0.021871 -0.001501 -0.000141 0.000003 -0.000002
12 H -0.063510 0.364510 -0.039225 -0.017409 0.000097 0.000463
13 H -0.013464 -0.042631 0.349210 -0.047087 0.001377 -0.004712
14 H 0.000024 -0.007214 -0.045118 0.358148 -0.032130 -0.076395
15 H 0.000003 -0.000112 0.005603 -0.049487 0.305682 -0.008782
16 H 0.000003 0.000096 -0.005405 -0.011536 0.000845 0.320324
17 H -0.000033 0.002188 -0.001551 -0.012294 0.002957 0.317929
18 H 0.000000 -0.000004 -0.000035 0.004434 -0.000143 -0.109726
7 8 9 10 11 12
1 C 0.000001 0.000000 0.369766 0.368984 0.370359 -0.063510
2 C 0.000045 -0.000007 -0.018867 -0.021722 -0.021871 0.364510
3 C 0.003150 0.000411 -0.010945 -0.001162 -0.001501 -0.039225
4 C -0.013684 0.007553 0.000014 -0.000092 -0.000141 -0.017409
5 O 0.004464 -0.011778 0.000001 -0.000001 0.000003 0.000097
6 C 0.273870 -0.074653 0.000004 0.000016 -0.000002 0.000463
7 C 4.516537 0.725771 0.000000 0.000000 0.000000 -0.000011
8 O 0.725771 7.613143 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.585709 -0.030130 -0.029283 0.005247
10 H 0.000000 0.000000 -0.030130 0.595685 -0.035797 -0.000786
11 H 0.000000 0.000000 -0.029283 -0.035797 0.588935 -0.000502
12 H -0.000011 0.000000 0.005247 -0.000786 -0.000502 0.654220
13 H 0.000066 0.000000 0.006429 0.000009 0.000103 0.007891
14 H 0.001986 0.001915 0.000012 -0.000008 0.000010 0.008122
15 H -0.000221 0.034714 0.000000 0.000000 0.000000 -0.000017
16 H -0.011799 -0.000584 -0.000001 -0.000001 0.000000 0.000041
17 H -0.012313 0.000949 0.000003 -0.000006 0.000001 0.000265
18 H 0.356954 -0.043949 0.000000 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 C -0.013464 0.000024 0.000003 0.000003 -0.000033 0.000000
2 C -0.042631 -0.007214 -0.000112 0.000096 0.002188 -0.000004
3 C 0.349210 -0.045118 0.005603 -0.005405 -0.001551 -0.000035
4 C -0.047087 0.358148 -0.049487 -0.011536 -0.012294 0.004434
5 O 0.001377 -0.032130 0.305682 0.000845 0.002957 -0.000143
6 C -0.004712 -0.076395 -0.008782 0.320324 0.317929 -0.109726
7 C 0.000066 0.001986 -0.000221 -0.011799 -0.012313 0.356954
8 O 0.000000 0.001915 0.034714 -0.000584 0.000949 -0.043949
9 H 0.006429 0.000012 0.000000 -0.000001 0.000003 0.000000
10 H 0.000009 -0.000008 0.000000 -0.000001 -0.000006 0.000000
11 H 0.000103 0.000010 0.000000 0.000000 0.000001 0.000000
12 H 0.007891 0.008122 -0.000017 0.000041 0.000265 0.000000
13 H 0.644580 0.006909 -0.000254 0.004496 0.000184 0.000006
14 H 0.006909 0.707682 -0.003962 0.006721 0.001576 0.000253
15 H -0.000254 -0.003962 0.422093 -0.000497 -0.000158 0.000944
16 H 0.004496 0.006721 -0.000497 0.584761 -0.028356 0.003917
17 H 0.000184 0.001576 -0.000158 -0.028356 0.602710 0.001133
18 H 0.000006 0.000253 0.000944 0.003917 0.001133 0.692100
Mulliken charges:
1
1 C -0.427599
2 C -0.040931
3 C -0.020789
4 C 0.075183
5 O -0.447071
6 C -0.306556
7 C 0.155185
8 O -0.253485
9 H 0.122041
10 H 0.125012
11 H 0.129687
12 H 0.080607
13 H 0.086888
14 H 0.071470
15 H 0.294450
16 H 0.136977
17 H 0.124815
18 H 0.094115
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.050859
2 C 0.039677
3 C 0.066099
4 C 0.146653
5 O -0.152620
6 C -0.044763
7 C 0.249300
8 O -0.253485
APT charges:
1
1 C 0.066474
2 C 0.077046
3 C -0.069953
4 C 0.557894
5 O -0.633811
6 C -0.153987
7 C 0.738695
8 O -0.626664
9 H -0.016811
10 H -0.032643
11 H -0.028215
12 H -0.011868
13 H -0.000299
14 H -0.081990
15 H 0.304463
16 H 0.012813
17 H -0.000499
18 H -0.100646
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C -0.011195
2 C 0.065179
3 C -0.070251
4 C 0.475904
5 O -0.329348
6 C -0.141673
7 C 0.638048
8 O -0.626664
Electronic spatial extent (au): <R**2>= 1423.7334
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.9284 Y= -2.8514 Z= 0.2949 Tot= 3.0132
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -48.8488 YY= -49.3771 ZZ= -46.8912
XY= 2.8473 XZ= -2.7750 YZ= -0.8303
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.4765 YY= -1.0047 ZZ= 1.4812
XY= 2.8473 XZ= -2.7750 YZ= -0.8303
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 12.6513 YYY= -0.1827 ZZZ= 0.3092 XYY= -12.5707
XXY= -5.4184 XXZ= 7.2884 XZZ= -2.8130 YZZ= 1.2957
YYZ= -2.5256 XYZ= 1.5114
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1545.2998 YYYY= -223.4332 ZZZZ= -108.5856 XXXY= 15.8125
XXXZ= -32.6148 YYYX= -8.8075 YYYZ= -0.6236 ZZZX= 5.1164
ZZZY= 0.8698 XXYY= -266.9983 XXZZ= -266.4776 YYZZ= -57.8772
XXYZ= 1.6184 YYXZ= 1.7074 ZZXY= 0.1828
N-N= 3.608408449733D+02 E-N=-1.620161659161D+03 KE= 3.822460091464D+02
Exact polarizability: 98.728 -2.874 60.568 -3.462 -0.500 60.222
Approx polarizability: 120.644 -11.083 93.687 -6.408 -0.337 96.615
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 --- -0.8258 -0.0010 -0.0007 0.0004 7.4853 13.6976
Low frequencies --- 70.3238 72.4503 139.0590
Diagonal vibrational polarizability:
13.6220403 21.0899416 15.0668638
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 -- 70.3172 72.4340 139.0541
Red. masses -- 3.3097 3.9771 1.7304
Frc consts -- 0.0096 0.0123 0.0197
IR Inten -- 0.2158 2.8832 1.2474
Atom AN X Y Z X Y Z X Y Z
1 6 -0.06 -0.16 -0.07 0.00 -0.07 0.16 0.03 0.14 -0.03
2 6 -0.07 -0.09 0.00 0.04 -0.06 0.03 -0.01 -0.12 0.02
3 6 0.01 0.18 0.00 0.00 0.11 -0.08 0.01 0.00 0.00
4 6 -0.01 0.14 0.06 0.02 0.07 -0.13 -0.01 -0.06 0.02
5 8 -0.08 0.08 0.14 -0.05 0.01 -0.07 0.01 -0.06 0.04
6 6 0.07 0.06 0.03 0.09 -0.03 -0.21 -0.04 -0.05 -0.01
7 6 0.09 -0.06 -0.05 0.04 -0.05 -0.02 -0.03 0.03 -0.04
8 8 0.06 -0.12 -0.11 -0.11 0.04 0.28 0.03 0.08 0.00
9 1 0.04 0.10 -0.12 -0.07 0.11 0.13 0.10 0.59 -0.12
10 1 -0.21 -0.26 0.16 -0.06 -0.13 0.37 0.09 0.08 0.36
11 1 0.00 -0.39 -0.29 0.09 -0.21 0.08 -0.06 -0.04 -0.37
12 1 -0.16 -0.30 0.05 0.10 -0.21 0.05 -0.05 -0.39 0.07
13 1 0.08 0.38 -0.05 -0.05 0.26 -0.09 0.04 0.27 -0.06
14 1 -0.06 0.19 0.06 0.05 0.12 -0.14 -0.02 -0.05 0.02
15 1 -0.07 0.07 0.11 -0.10 -0.07 0.04 0.02 -0.03 0.02
16 1 0.03 0.05 0.03 0.20 -0.17 -0.21 -0.05 -0.07 -0.01
17 1 0.17 0.10 0.03 0.10 0.03 -0.37 -0.07 -0.06 -0.03
18 1 0.14 -0.10 -0.07 0.14 -0.15 -0.17 -0.08 0.05 -0.09
4 5 6
A A A
Frequencies -- 152.7703 215.5162 222.6400
Red. masses -- 2.0261 1.3296 3.7273
Frc consts -- 0.0279 0.0364 0.1089
IR Inten -- 2.1070 1.4100 4.8037
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.00 0.06 0.00 -0.04 -0.01 0.01 0.05 0.11
2 6 0.02 0.00 -0.02 0.02 0.15 0.00 0.06 -0.03 -0.12
3 6 -0.01 0.01 -0.06 0.00 -0.03 0.04 0.01 -0.10 -0.16
4 6 -0.01 0.01 -0.05 0.01 -0.02 0.01 -0.02 0.04 -0.04
5 8 -0.02 -0.03 0.07 -0.01 -0.02 -0.03 0.20 0.08 0.13
6 6 0.03 -0.04 -0.10 -0.01 -0.01 0.00 -0.06 0.10 0.03
7 6 -0.04 0.09 0.19 -0.01 0.00 0.00 -0.06 -0.06 -0.03
8 8 0.03 -0.04 -0.10 -0.01 0.00 0.00 -0.17 -0.12 -0.03
9 1 -0.07 0.04 0.06 0.11 0.35 -0.10 -0.17 0.30 0.09
10 1 -0.01 -0.01 0.12 -0.30 -0.24 0.38 0.05 0.01 0.41
11 1 0.03 -0.02 0.07 0.18 -0.46 -0.33 0.09 -0.06 0.07
12 1 0.07 -0.01 -0.03 0.02 0.33 -0.04 0.19 0.00 -0.14
13 1 -0.03 0.02 -0.06 -0.02 -0.22 0.08 0.02 -0.16 -0.15
14 1 -0.04 0.10 -0.05 0.04 -0.04 0.01 -0.16 0.12 -0.04
15 1 0.02 0.04 -0.02 0.00 -0.03 -0.04 0.17 0.25 0.26
16 1 0.25 -0.27 -0.11 -0.01 -0.02 0.00 -0.11 0.28 0.04
17 1 -0.10 0.00 -0.36 -0.02 -0.02 0.00 0.00 0.07 0.21
18 1 -0.14 0.28 0.68 -0.02 0.01 0.02 0.07 -0.15 -0.05
7 8 9
A A A
Frequencies -- 240.6007 316.1571 422.7364
Red. masses -- 3.8554 4.0612 2.8403
Frc consts -- 0.1315 0.2392 0.2991
IR Inten -- 7.8405 2.1416 5.6718
Atom AN X Y Z X Y Z X Y Z
1 6 0.13 0.00 -0.14 0.20 -0.07 0.01 -0.05 -0.03 0.01
2 6 0.02 -0.05 0.17 0.19 0.05 -0.03 -0.01 0.13 -0.04
3 6 0.06 0.00 0.20 0.13 0.12 -0.10 0.04 0.22 -0.02
4 6 0.08 0.05 0.04 0.04 -0.04 -0.01 0.00 -0.09 0.08
5 8 0.07 0.07 -0.04 -0.19 -0.16 0.08 0.18 -0.01 -0.03
6 6 -0.03 0.04 -0.13 -0.06 0.05 0.08 -0.07 -0.14 0.03
7 6 -0.09 0.01 0.01 -0.08 0.08 -0.02 -0.09 -0.04 -0.02
8 8 -0.24 -0.11 -0.04 -0.15 0.03 -0.04 -0.02 0.01 -0.01
9 1 0.40 -0.01 -0.16 0.19 -0.22 0.04 -0.12 -0.22 0.05
10 1 0.13 0.03 -0.26 0.11 -0.08 -0.11 -0.22 -0.07 -0.09
11 1 -0.06 0.05 -0.30 0.28 -0.07 0.11 0.13 -0.07 0.17
12 1 -0.11 -0.08 0.19 0.23 -0.08 -0.02 -0.08 -0.16 0.02
13 1 0.03 0.05 0.19 0.15 0.24 -0.12 0.11 0.56 -0.09
14 1 0.25 0.07 0.04 -0.01 -0.03 -0.01 -0.04 -0.19 0.08
15 1 0.09 0.09 -0.08 -0.16 -0.26 -0.03 0.17 0.13 0.03
16 1 0.02 -0.19 -0.13 -0.18 0.33 0.08 -0.08 -0.36 0.03
17 1 -0.07 0.08 -0.31 -0.14 -0.07 0.35 -0.12 -0.10 -0.16
18 1 0.01 -0.01 0.23 -0.04 0.05 -0.02 -0.15 -0.02 -0.07
10 11 12
A A A
Frequencies -- 482.7970 484.5146 565.9474
Red. masses -- 3.3402 2.6094 1.0687
Frc consts -- 0.4587 0.3609 0.2017
IR Inten -- 11.0673 6.2058 106.7920
Atom AN X Y Z X Y Z X Y Z
1 6 0.20 -0.04 -0.02 0.06 0.00 0.03 0.01 0.00 0.00
2 6 0.09 0.03 0.14 0.07 -0.06 -0.12 0.00 0.00 0.00
3 6 -0.12 0.00 -0.09 0.09 -0.07 -0.03 -0.01 0.00 -0.01
4 6 -0.18 0.03 -0.09 -0.03 0.06 0.19 -0.01 0.00 0.00
5 8 0.01 0.11 0.01 -0.11 0.15 -0.06 -0.02 -0.01 0.04
6 6 -0.10 -0.06 0.01 -0.04 -0.06 0.06 0.00 -0.02 -0.01
7 6 -0.08 -0.11 0.03 -0.04 -0.02 -0.01 0.00 -0.02 -0.01
8 8 0.13 0.00 0.02 0.01 0.00 -0.01 0.01 0.00 0.03
9 1 0.50 -0.09 -0.04 -0.12 0.07 0.03 0.02 -0.01 0.00
10 1 0.08 -0.05 -0.18 0.17 0.02 0.15 0.00 0.00 -0.01
11 1 0.11 -0.07 -0.17 0.09 0.03 0.10 0.01 0.00 0.00
12 1 0.21 0.00 0.12 0.11 0.02 -0.14 0.01 -0.01 0.00
13 1 -0.33 0.06 -0.06 0.31 -0.20 -0.04 -0.01 0.00 -0.01
14 1 -0.34 0.06 -0.09 -0.06 -0.04 0.20 -0.01 0.05 0.00
15 1 -0.07 0.17 0.25 -0.08 0.00 -0.16 0.32 0.44 -0.82
16 1 -0.02 -0.05 0.01 0.01 -0.58 0.05 -0.05 0.07 -0.01
17 1 0.00 -0.01 -0.01 -0.04 0.08 -0.40 0.03 -0.03 0.07
18 1 -0.21 -0.04 -0.05 -0.05 -0.06 -0.16 -0.01 -0.01 0.01
13 14 15
A A A
Frequencies -- 661.0049 797.9491 804.3290
Red. masses -- 1.9956 2.2360 1.8063
Frc consts -- 0.5137 0.8388 0.6885
IR Inten -- 7.5719 4.3633 2.7426
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.04 0.01
2 6 0.00 0.02 0.05 0.01 0.00 -0.01 -0.02 -0.10 0.03
3 6 -0.09 -0.02 -0.06 0.05 0.00 0.05 0.03 0.17 -0.03
4 6 -0.06 -0.05 0.00 0.06 0.05 -0.09 0.04 0.04 -0.05
5 8 0.02 -0.05 0.00 0.00 -0.08 0.01 0.02 -0.01 0.00
6 6 0.09 0.05 0.13 -0.12 0.16 0.03 0.04 -0.09 0.07
7 6 0.11 0.12 0.00 -0.12 -0.08 0.09 -0.07 -0.01 0.01
8 8 -0.09 0.00 -0.04 0.10 -0.03 0.00 -0.02 0.02 -0.02
9 1 0.15 -0.03 -0.01 -0.10 0.00 0.00 0.03 0.16 -0.03
10 1 -0.04 -0.01 -0.08 -0.01 0.00 0.03 0.29 0.07 0.07
11 1 -0.02 -0.02 -0.07 0.02 0.00 0.04 -0.31 0.12 -0.13
12 1 0.06 -0.01 0.04 -0.07 -0.02 0.01 0.08 0.57 -0.09
13 1 -0.20 0.01 -0.05 0.05 0.05 0.04 -0.08 -0.50 0.11
14 1 -0.23 -0.16 0.01 0.18 0.09 -0.09 0.00 0.02 -0.04
15 1 0.06 0.10 -0.08 0.05 -0.07 -0.13 0.03 0.03 -0.01
16 1 0.37 -0.39 0.10 0.41 -0.07 -0.01 0.11 -0.03 0.06
17 1 -0.12 0.12 -0.38 -0.31 0.19 -0.32 -0.02 -0.11 0.06
18 1 0.31 -0.12 -0.39 -0.03 -0.30 -0.54 -0.12 -0.01 -0.14
16 17 18
A A A
Frequencies -- 882.7728 934.9356 959.7250
Red. masses -- 2.6384 1.5943 1.9980
Frc consts -- 1.2114 0.8211 1.0843
IR Inten -- 3.1112 17.3943 31.2900
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.03 -0.01 0.15 -0.04 -0.06 0.03 0.00 0.01
2 6 0.02 0.05 0.00 -0.07 0.00 -0.06 -0.02 0.00 -0.01
3 6 0.01 -0.12 0.04 -0.02 0.03 0.09 -0.03 -0.01 -0.01
4 6 0.08 0.03 -0.10 -0.07 -0.02 -0.04 -0.05 0.05 0.07
5 8 -0.04 0.10 0.03 0.01 0.00 0.00 0.03 -0.11 -0.03
6 6 0.16 -0.18 0.09 0.01 -0.02 0.00 0.13 0.09 0.04
7 6 -0.13 0.01 0.03 0.02 0.02 0.01 -0.14 -0.09 -0.07
8 8 -0.06 0.04 -0.05 -0.01 0.00 -0.01 -0.01 0.04 0.00
9 1 -0.06 -0.07 0.01 -0.42 0.07 -0.01 0.02 -0.01 0.01
10 1 -0.20 -0.03 -0.05 0.36 -0.03 0.35 0.03 -0.01 0.02
11 1 0.11 -0.06 0.04 0.35 0.06 0.32 0.05 0.00 0.02
12 1 -0.06 -0.31 0.08 -0.43 0.11 -0.01 -0.02 0.02 -0.01
13 1 -0.02 0.21 -0.02 -0.13 0.06 0.11 0.01 0.04 -0.02
14 1 0.09 0.19 -0.10 -0.05 -0.01 -0.04 -0.07 -0.08 0.06
15 1 -0.04 0.00 -0.01 -0.01 0.15 0.07 0.05 -0.05 -0.05
16 1 0.51 0.17 0.07 0.09 0.07 -0.01 0.16 -0.02 0.03
17 1 0.12 -0.23 0.20 -0.01 -0.04 0.03 0.71 0.39 -0.15
18 1 -0.24 -0.01 -0.35 0.05 -0.01 -0.06 -0.35 0.13 0.21
19 20 21
A A A
Frequencies -- 1013.8641 1061.0116 1069.8124
Red. masses -- 1.0970 1.9144 2.1930
Frc consts -- 0.6644 1.2698 1.4788
IR Inten -- 19.0293 2.9355 0.6012
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.04 0.01 -0.02 0.00 -0.06 0.07 -0.11 0.08
2 6 0.00 -0.02 0.00 0.04 0.01 0.05 -0.09 0.13 -0.08
3 6 -0.01 -0.07 0.01 -0.01 -0.03 -0.02 -0.12 -0.03 -0.04
4 6 0.01 0.01 0.00 0.13 0.11 -0.10 0.08 0.12 0.07
5 8 -0.01 0.01 0.00 0.00 -0.01 0.02 0.03 -0.04 -0.02
6 6 0.00 -0.01 0.00 -0.05 -0.01 0.13 -0.01 -0.04 -0.01
7 6 0.00 0.00 0.00 0.04 -0.04 -0.10 0.00 0.02 0.04
8 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.01 -0.01
9 1 0.00 0.05 -0.01 -0.28 0.02 -0.03 0.30 0.19 0.00
10 1 0.16 0.03 0.04 0.00 -0.02 0.09 0.50 0.07 0.01
11 1 -0.17 0.06 -0.07 0.09 0.02 0.10 -0.32 0.15 -0.10
12 1 0.10 0.60 -0.11 -0.14 -0.08 0.09 -0.12 -0.38 0.01
13 1 0.04 0.72 -0.14 -0.37 0.03 0.02 -0.05 0.00 -0.06
14 1 0.01 -0.01 0.00 -0.07 0.03 -0.09 0.21 0.19 0.06
15 1 0.00 -0.02 -0.02 0.03 -0.20 -0.11 0.04 -0.24 -0.10
16 1 -0.01 -0.01 0.00 -0.36 -0.47 0.14 -0.09 0.01 0.00
17 1 -0.01 -0.01 0.01 -0.11 0.04 -0.12 -0.11 -0.12 0.09
18 1 0.00 0.00 0.00 -0.09 0.16 0.37 0.03 -0.04 -0.12
22 23 24
A A A
Frequencies -- 1072.1082 1105.1124 1138.9988
Red. masses -- 1.9773 4.1164 2.1822
Frc consts -- 1.3391 2.9620 1.6680
IR Inten -- 2.3769 80.3604 6.0685
Atom AN X Y Z X Y Z X Y Z
1 6 0.09 0.12 0.02 -0.07 0.01 -0.02 0.05 0.01 0.12
2 6 -0.11 -0.12 -0.02 0.09 0.01 0.02 -0.12 0.00 -0.13
3 6 -0.09 0.02 -0.04 0.12 -0.05 0.10 0.05 0.00 0.10
4 6 0.06 0.10 0.06 -0.22 0.31 -0.03 -0.02 -0.02 -0.15
5 8 0.03 -0.04 -0.02 0.06 -0.19 -0.09 -0.02 0.01 0.02
6 6 -0.01 -0.04 -0.01 -0.04 -0.13 0.02 -0.02 0.01 0.10
7 6 0.00 0.02 0.03 0.08 0.06 0.04 0.04 -0.03 -0.10
8 8 0.00 -0.01 -0.01 -0.03 -0.01 -0.02 -0.01 0.01 0.02
9 1 0.19 -0.29 0.09 -0.09 0.01 -0.02 0.54 -0.06 0.08
10 1 -0.45 -0.08 -0.07 -0.09 0.01 -0.04 -0.03 0.04 -0.16
11 1 0.50 -0.23 0.08 -0.07 0.00 -0.03 -0.05 -0.08 -0.14
12 1 0.00 0.31 -0.11 0.14 -0.10 0.03 -0.06 -0.01 -0.13
13 1 -0.03 0.03 -0.06 0.44 0.04 0.04 0.39 0.00 0.04
14 1 0.16 0.16 0.05 -0.31 0.39 -0.05 0.16 -0.09 -0.15
15 1 0.04 -0.20 -0.08 0.01 0.34 0.16 -0.04 0.29 0.13
16 1 -0.08 0.00 0.00 -0.18 -0.02 0.04 0.13 -0.15 0.08
17 1 -0.09 -0.10 0.08 0.03 -0.12 0.11 -0.14 0.02 -0.11
18 1 0.02 -0.03 -0.10 0.08 0.01 -0.14 -0.08 0.15 0.31
25 26 27
A A A
Frequencies -- 1223.5774 1257.1072 1318.8032
Red. masses -- 1.3537 1.1550 1.5282
Frc consts -- 1.1941 1.0754 1.5660
IR Inten -- 2.9068 13.0972 47.5555
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.01 0.04 0.00 -0.01 -0.05 0.00 0.00 0.00
2 6 -0.02 0.00 -0.05 0.00 0.01 0.03 0.00 0.00 -0.01
3 6 0.05 -0.01 0.03 -0.07 0.01 -0.02 0.00 -0.02 0.01
4 6 0.04 0.00 -0.07 0.00 0.01 -0.03 0.01 0.05 0.04
5 8 -0.01 0.01 0.02 -0.02 -0.01 0.01 -0.02 -0.03 -0.02
6 6 0.02 0.00 -0.03 -0.02 -0.02 0.02 0.16 0.07 -0.03
7 6 -0.03 0.04 0.11 0.01 0.02 0.03 -0.08 -0.04 -0.01
8 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.02 0.01 0.00
9 1 0.16 -0.02 0.03 -0.15 0.01 -0.03 -0.01 -0.01 0.00
10 1 -0.03 0.02 -0.07 0.04 -0.02 0.09 -0.01 0.00 -0.01
11 1 -0.03 -0.04 -0.06 0.05 0.04 0.07 0.01 -0.01 -0.01
12 1 -0.18 0.01 -0.02 0.36 -0.06 -0.02 0.08 -0.03 -0.02
13 1 -0.15 0.02 0.05 0.21 -0.03 -0.05 -0.18 0.03 0.02
14 1 -0.24 -0.26 -0.06 0.70 -0.22 -0.04 -0.03 -0.35 0.06
15 1 0.00 0.01 -0.01 -0.04 0.29 0.14 -0.05 0.45 0.19
16 1 -0.61 -0.23 0.01 -0.17 -0.12 0.03 -0.26 -0.07 0.00
17 1 0.43 0.15 0.02 0.23 0.10 -0.01 -0.61 -0.29 0.06
18 1 0.07 -0.14 -0.31 0.03 -0.02 -0.08 -0.01 -0.09 0.04
28 29 30
A A A
Frequencies -- 1322.3121 1342.3989 1367.2502
Red. masses -- 1.2596 1.2601 1.2643
Frc consts -- 1.2976 1.3379 1.3926
IR Inten -- 5.3323 24.3286 15.3414
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 -0.01 -0.02 0.00 -0.01 -0.04 0.00 0.00 0.00
2 6 -0.03 0.03 0.10 -0.06 0.00 -0.03 0.00 0.00 0.01
3 6 -0.04 -0.01 -0.06 -0.04 0.03 0.10 0.00 0.00 -0.02
4 6 0.02 0.00 -0.04 0.00 -0.02 -0.04 -0.04 -0.10 -0.01
5 8 0.01 0.01 0.02 0.02 0.02 0.01 0.00 0.00 -0.03
6 6 0.04 0.02 -0.01 0.04 0.02 0.00 0.07 0.05 0.03
7 6 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.04 -0.01 0.01
8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00
9 1 -0.02 0.00 -0.01 -0.02 0.00 -0.04 0.00 0.00 0.00
10 1 0.02 -0.03 0.10 0.10 -0.01 0.11 0.00 0.00 0.00
11 1 0.03 0.05 0.08 0.10 0.02 0.10 -0.01 0.01 0.00
12 1 -0.27 0.07 0.14 0.78 -0.14 -0.15 -0.08 0.05 0.02
13 1 0.81 -0.11 -0.17 0.09 0.01 0.08 0.08 0.01 -0.03
14 1 -0.26 -0.18 -0.03 -0.34 0.09 -0.03 0.19 0.85 -0.05
15 1 0.02 -0.15 -0.07 0.05 -0.32 -0.15 -0.01 0.06 0.04
16 1 -0.13 -0.03 0.00 -0.11 -0.04 0.00 -0.32 -0.26 0.05
17 1 -0.12 -0.05 -0.01 -0.08 -0.03 -0.01 -0.05 -0.01 0.04
18 1 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 0.10 -0.10 0.02
31 32 33
A A A
Frequencies -- 1412.7455 1414.9432 1430.7090
Red. masses -- 1.2310 1.1514 1.1711
Frc consts -- 1.4476 1.3582 1.4124
IR Inten -- 3.9255 7.2823 19.4852
Atom AN X Y Z X Y Z X Y Z
1 6 0.13 -0.01 0.03 0.06 -0.01 0.01 0.00 0.00 0.00
2 6 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01
3 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00
4 6 -0.02 -0.01 -0.01 0.03 0.01 0.00 -0.01 0.01 -0.01
5 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00
6 6 0.02 0.00 0.01 -0.04 0.02 -0.03 0.01 -0.07 0.04
7 6 0.02 0.01 0.00 -0.03 -0.02 0.00 -0.06 -0.02 -0.01
8 8 0.00 -0.02 0.01 0.00 0.05 -0.02 0.01 0.05 -0.02
9 1 -0.47 0.08 0.06 -0.20 0.04 0.02 -0.02 0.00 0.01
10 1 -0.47 -0.19 -0.15 -0.21 -0.09 -0.05 -0.02 0.00 -0.02
11 1 -0.41 0.25 -0.24 -0.17 0.12 -0.09 -0.02 0.00 -0.02
12 1 0.04 -0.01 -0.03 0.07 -0.02 -0.01 -0.01 0.00 0.00
13 1 0.02 0.00 0.01 0.03 -0.01 0.00 -0.02 0.01 0.01
14 1 0.03 0.02 -0.01 -0.13 -0.04 0.01 0.05 -0.04 -0.01
15 1 0.01 -0.08 -0.04 -0.01 0.08 0.04 0.01 -0.08 -0.03
16 1 -0.15 0.15 0.01 0.31 -0.40 -0.03 -0.14 0.42 0.04
17 1 -0.08 0.03 -0.20 0.17 -0.09 0.49 -0.01 0.10 -0.45
18 1 -0.22 0.14 -0.11 0.41 -0.26 0.21 0.58 -0.38 0.30
34 35 36
A A A
Frequencies -- 1452.4345 1480.3169 1492.0879
Red. masses -- 1.5362 1.0447 1.0629
Frc consts -- 1.9093 1.3488 1.3942
IR Inten -- 54.1049 5.6905 9.4993
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.00 -0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.05
2 6 -0.05 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01
3 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.01 -0.01
4 6 0.18 -0.03 0.03 0.00 0.00 0.00 -0.03 0.01 0.00
5 8 -0.04 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00
6 6 -0.06 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00
7 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.04 -0.03 -0.01 0.12 0.69 -0.14 0.44 -0.10 -0.06
10 1 -0.05 -0.06 0.13 -0.20 -0.01 -0.44 -0.31 -0.22 0.50
11 1 -0.02 0.10 0.08 0.20 0.12 0.44 -0.21 0.47 0.34
12 1 0.13 -0.03 0.00 0.01 0.04 -0.01 -0.04 0.00 -0.01
13 1 0.05 0.00 -0.03 0.00 0.01 0.00 -0.10 0.01 0.01
14 1 -0.45 0.25 0.05 0.00 0.00 0.00 0.09 -0.03 0.00
15 1 -0.10 0.62 0.28 0.00 0.01 0.00 0.01 -0.07 -0.03
16 1 0.02 0.22 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
17 1 0.14 0.14 -0.23 0.00 0.00 -0.01 -0.01 -0.01 0.02
18 1 -0.06 0.04 -0.03 0.00 0.00 0.00 0.01 0.00 0.00
37 38 39
A A A
Frequencies -- 1751.3499 1807.1040 2890.4337
Red. masses -- 6.2934 9.6720 1.0837
Frc consts -- 11.3732 18.6095 5.3346
IR Inten -- 9.2633 146.7276 138.0865
Atom AN X Y Z X Y Z X Y Z
1 6 -0.06 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.43 -0.11 -0.22 0.00 0.00 0.00 0.00 0.00 0.00
3 6 -0.42 0.10 0.21 0.00 0.00 0.01 0.00 0.00 0.00
4 6 0.07 -0.01 -0.01 -0.02 0.03 -0.01 0.00 0.00 0.00
5 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00
6 6 0.01 0.01 0.00 0.02 -0.04 0.02 0.00 0.00 0.00
7 6 0.00 0.00 0.00 -0.35 0.52 -0.30 0.05 0.07 -0.02
8 8 0.00 0.00 0.00 0.21 -0.37 0.20 0.00 0.00 0.00
9 1 0.18 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
10 1 -0.18 -0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00
11 1 -0.15 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00
12 1 -0.43 0.03 -0.15 0.00 -0.01 0.00 0.00 0.00 0.00
13 1 0.39 -0.01 0.17 0.01 0.00 0.01 0.00 0.00 0.00
14 1 -0.17 0.05 0.00 0.00 -0.06 -0.02 0.00 0.00 0.01
15 1 0.01 0.02 0.01 0.03 -0.16 -0.03 0.00 -0.01 0.00
16 1 -0.02 -0.01 0.00 0.14 -0.08 0.00 0.00 0.00 -0.05
17 1 0.00 0.00 -0.01 0.18 0.00 0.15 -0.02 0.06 0.02
18 1 0.00 0.00 0.00 0.41 0.06 0.07 -0.54 -0.80 0.21
40 41 42
A A A
Frequencies -- 2971.6030 3012.2605 3020.6855
Red. masses -- 1.0826 1.0636 1.0374
Frc consts -- 5.6323 5.6859 5.5771
IR Inten -- 33.9732 14.8871 30.3545
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 6 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00
5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.00 0.00 0.01 -0.02 0.04 -0.06 0.00 0.00 0.00
7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00
8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.08 -0.42
10 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.22 0.61 0.12
11 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.35 -0.40 0.30
12 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02
13 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01
14 1 0.03 0.03 0.99 0.00 0.00 0.10 0.00 0.00 0.00
15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 -0.01 0.00 -0.13 0.04 0.01 0.86 0.00 0.00 -0.02
17 1 0.02 -0.02 -0.01 0.17 -0.42 -0.16 0.00 0.01 0.00
18 1 0.01 0.01 0.00 -0.04 -0.06 0.01 0.00 0.00 0.00
43 44 45
A A A
Frequencies -- 3053.3498 3068.2719 3106.6747
Red. masses -- 1.0959 1.0986 1.0965
Frc consts -- 6.0197 6.0935 6.2352
IR Inten -- 11.3263 19.7453 5.3263
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 -0.02 -0.09 0.02 0.01 -0.02 -0.08
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 -0.02 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00
7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.00 0.00 0.00 0.00 -0.01 0.04 0.08 0.15 0.81
10 1 0.00 0.00 0.00 -0.25 0.62 0.14 -0.08 0.23 0.03
11 1 0.00 0.00 0.00 0.43 0.45 -0.36 -0.16 -0.19 0.12
12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 -0.07 -0.41
13 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01
14 1 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01
15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 -0.03 0.02 -0.47 0.00 0.00 0.00 0.00 0.00 0.00
17 1 0.33 -0.77 -0.25 0.00 0.00 0.00 0.00 0.00 0.00
18 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00
46 47 48
A A A
Frequencies -- 3127.8897 3136.8253 3751.7251
Red. masses -- 1.0926 1.0869 1.0651
Frc consts -- 6.2983 6.3014 8.8325
IR Inten -- 17.4338 29.2587 87.4308
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00
2 6 -0.01 -0.01 -0.07 -0.01 0.00 -0.02 0.00 0.00 0.00
3 6 0.00 0.01 0.03 -0.01 -0.01 -0.08 0.00 0.00 0.00
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.02
6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.03 0.06 0.33 0.02 0.02 0.13 0.00 0.00 0.00
10 1 -0.04 0.12 0.02 -0.01 0.03 0.00 0.00 0.00 0.00
11 1 -0.08 -0.09 0.06 -0.02 -0.03 0.02 0.00 0.00 0.00
12 1 0.14 0.13 0.83 0.05 0.04 0.29 0.00 0.00 0.00
13 1 -0.05 -0.06 -0.32 0.14 0.16 0.92 0.00 0.00 0.00
14 1 0.00 0.00 0.01 0.00 0.00 0.04 0.00 -0.01 0.00
15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.94 -0.07 0.33
16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00
17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
-------------------
- 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 8 and mass 15.99491
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 8 and mass 15.99491
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
Atom 17 has atomic number 1 and mass 1.00783
Atom 18 has atomic number 1 and mass 1.00783
Molecular mass: 114.06808 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 322.259742059.261632230.37603
X 0.99999 0.00147 -0.00503
Y -0.00161 0.99959 -0.02869
Z 0.00498 0.02870 0.99958
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.26877 0.04206 0.03883
Rotational constants (GHZ): 5.60027 0.87640 0.80916
Zero-point vibrational energy 395365.6 (Joules/Mol)
94.49465 (Kcal/Mol)
Warning -- explicit consideration of 12 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 101.17 104.22 200.07 219.80 310.08
(Kelvin) 320.33 346.17 454.88 608.22 694.64
697.11 814.27 951.04 1148.07 1157.25
1270.11 1345.16 1380.83 1458.72 1526.56
1539.22 1542.52 1590.01 1638.76 1760.45
1808.69 1897.46 1902.51 1931.41 1967.17
2032.62 2035.79 2058.47 2089.73 2129.84
2146.78 2519.80 2600.02 4158.68 4275.47
4333.97 4346.09 4393.08 4414.55 4469.81
4500.33 4513.19 5397.89
Zero-point correction= 0.150587 (Hartree/Particle)
Thermal correction to Energy= 0.159912
Thermal correction to Enthalpy= 0.160856
Thermal correction to Gibbs Free Energy= 0.116069
Sum of electronic and zero-point Energies= -384.950708
Sum of electronic and thermal Energies= -384.941382
Sum of electronic and thermal Enthalpies= -384.940438
Sum of electronic and thermal Free Energies= -384.985225
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 100.346 32.755 94.262
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 40.110
Rotational 0.889 2.981 28.783
Vibrational 98.569 26.793 25.368
Vibration 1 0.598 1.968 4.144
Vibration 2 0.599 1.967 4.086
Vibration 3 0.615 1.914 2.817
Vibration 4 0.619 1.900 2.637
Vibration 5 0.645 1.817 1.996
Vibration 6 0.648 1.807 1.938
Vibration 7 0.658 1.778 1.798
Vibration 8 0.703 1.643 1.330
Vibration 9 0.785 1.421 0.883
Vibration 10 0.839 1.288 0.703
Vibration 11 0.841 1.284 0.698
Vibration 12 0.922 1.105 0.512
Q Log10(Q) Ln(Q)
Total Bot 0.409138D-53 -53.388131 -122.930714
Total V=0 0.753086D+16 15.876844 36.557785
Vib (Bot) 0.196189D-66 -66.707326 -153.599295
Vib (Bot) 1 0.293291D+01 0.467299 1.075995
Vib (Bot) 2 0.284637D+01 0.454291 1.046043
Vib (Bot) 3 0.146265D+01 0.165140 0.380250
Vib (Bot) 4 0.132621D+01 0.122612 0.282325
Vib (Bot) 5 0.919523D+00 -0.036437 -0.083900
Vib (Bot) 6 0.887458D+00 -0.051852 -0.119394
Vib (Bot) 7 0.814741D+00 -0.088981 -0.204885
Vib (Bot) 8 0.595945D+00 -0.224794 -0.517606
Vib (Bot) 9 0.414494D+00 -0.382482 -0.880698
Vib (Bot) 10 0.345580D+00 -0.461452 -1.062531
Vib (Bot) 11 0.343845D+00 -0.463638 -1.067565
Vib (Bot) 12 0.273031D+00 -0.563789 -1.298171
Vib (V=0) 0.361118D+03 2.557649 5.889204
Vib (V=0) 1 0.347523D+01 0.540983 1.245659
Vib (V=0) 2 0.338995D+01 0.530193 1.220814
Vib (V=0) 3 0.204575D+01 0.310853 0.715765
Vib (V=0) 4 0.191733D+01 0.282698 0.650935
Vib (V=0) 5 0.154667D+01 0.189398 0.436106
Vib (V=0) 6 0.151862D+01 0.181449 0.417801
Vib (V=0) 7 0.145593D+01 0.163141 0.375645
Vib (V=0) 8 0.127791D+01 0.106502 0.245229
Vib (V=0) 9 0.114947D+01 0.060496 0.139297
Vib (V=0) 10 0.110780D+01 0.044463 0.102380
Vib (V=0) 11 0.110682D+01 0.044077 0.101490
Vib (V=0) 12 0.106969D+01 0.029258 0.067368
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.478852D+08 7.680201 17.684317
Rotational 0.435506D+06 5.638994 12.984264
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Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000029028 0.000017157 -0.000005968
2 6 -0.000020845 -0.000009151 -0.000018896
3 6 0.000013053 -0.000010754 -0.000012395
4 6 0.000030985 0.000033360 -0.000007006
5 8 -0.000005119 -0.000024281 0.000007029
6 6 0.000006380 -0.000014519 0.000045574