Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17388. 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: EM64W-G09RevD.01 13-Apr-2013 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\frequencyexo.chk Default route: MaxDisk=10GB ---------------------------- # freq am1 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=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.30667 0.69792 -0.66372 C 1.37081 1.3554 0.13389 C -0.29204 0.70496 -1.09993 C -0.29215 -0.70514 -1.09984 C 1.37034 -1.35559 0.13458 C 2.30643 -0.69884 -0.66337 H 1.21222 2.44124 0.03015 H 2.91521 1.25394 -1.39132 H 0.06601 -1.34716 -1.90808 H 1.21131 -2.44141 0.03137 H 2.91477 -1.25545 -1.39068 H 0.06602 1.34679 -1.90837 C 0.96603 0.76136 1.43876 H 1.69317 1.13098 2.21523 H -0.04464 1.14651 1.74469 C 0.96573 -0.76072 1.43913 H 1.69265 -1.13026 2.21584 H -0.04513 -1.14531 1.74517 O -2.07719 0.00016 0.27404 C -1.42518 -1.13974 -0.23839 C -1.42494 1.13988 -0.23847 O -1.88615 -2.21865 0.09804 O -1.88563 2.2189 0.09793 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 2.306672 0.697921 -0.663718 2 6 0 1.370806 1.355399 0.133893 3 6 0 -0.292036 0.704956 -1.099933 4 6 0 -0.292152 -0.705144 -1.099838 5 6 0 1.370340 -1.355588 0.134584 6 6 0 2.306427 -0.698844 -0.663371 7 1 0 1.212224 2.441240 0.030154 8 1 0 2.915208 1.253935 -1.391318 9 1 0 0.066012 -1.347159 -1.908081 10 1 0 1.211305 -2.441412 0.031369 11 1 0 2.914766 -1.255452 -1.390680 12 1 0 0.066015 1.346794 -1.908372 13 6 0 0.966034 0.761360 1.438763 14 1 0 1.693168 1.130975 2.215233 15 1 0 -0.044644 1.146512 1.744694 16 6 0 0.965730 -0.760724 1.439128 17 1 0 1.692651 -1.130260 2.215835 18 1 0 -0.045129 -1.145313 1.745172 19 8 0 -2.077185 0.000155 0.274038 20 6 0 -1.425182 -1.139743 -0.238386 21 6 0 -1.424943 1.139875 -0.238468 22 8 0 -1.886150 -2.218646 0.098041 23 8 0 -1.885634 2.218905 0.097929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394384 0.000000 3 C 2.635074 2.170356 0.000000 4 C 2.985411 2.921191 1.410100 0.000000 5 C 2.393930 2.710987 2.921193 2.170427 0.000000 6 C 1.396765 2.393936 2.985507 2.634987 1.394383 7 H 2.172196 1.102253 2.560191 3.666028 3.801554 8 H 1.099486 2.172957 3.266909 3.769630 3.394791 9 H 3.278925 3.629871 2.234385 1.092576 2.423597 10 H 3.396820 3.801543 3.665994 2.560203 1.102252 11 H 2.171156 3.394802 3.769789 3.266765 2.172949 12 H 2.644001 2.423510 1.092580 2.234381 3.630124 13 C 2.494346 1.489768 2.833884 3.190323 2.519090 14 H 2.975278 2.118079 3.887525 4.278145 3.258269 15 H 3.395640 2.154487 2.889304 3.403124 3.294714 16 C 2.889244 2.519068 3.190145 2.834026 1.489768 17 H 3.465702 3.258307 4.278004 3.887654 2.118080 18 H 3.838129 3.294640 3.402805 2.889438 2.154475 19 O 4.537011 3.707421 2.360360 2.360365 3.707144 20 C 4.181465 3.765883 2.330064 1.488198 2.828540 21 C 3.781681 2.828660 1.488205 2.330079 3.765649 22 O 5.163952 4.835581 3.538897 2.503284 3.369114 23 O 4.524260 3.369175 2.503292 3.538911 4.835257 6 7 8 9 10 6 C 0.000000 7 H 3.396820 0.000000 8 H 2.171144 2.516035 0.000000 9 H 2.643686 4.407099 3.892384 0.000000 10 H 2.172211 4.882652 4.310790 2.504107 0.000000 11 H 1.099485 4.310795 2.509387 2.896811 2.516049 12 H 3.279346 2.503895 2.897217 2.693953 4.407356 13 C 2.889259 2.206079 3.471494 4.056754 3.506945 14 H 3.465644 2.592812 3.809949 5.078435 4.214665 15 H 3.838183 2.489113 4.313564 4.424184 4.169663 16 C 2.494354 3.506927 3.983810 3.515282 2.206084 17 H 2.975343 4.214691 4.493393 4.438432 2.592818 18 H 3.395619 4.169603 4.935337 3.660512 2.489100 19 O 4.536892 4.103485 5.410117 3.342184 4.102963 20 C 3.781522 4.455498 5.089001 2.248235 2.952655 21 C 4.181453 2.953025 4.492102 3.346026 4.455135 22 O 4.524074 5.596344 6.109832 2.931715 3.106171 23 O 5.163934 3.106566 5.118311 4.533190 5.595893 11 12 13 14 15 11 H 0.000000 12 H 3.892952 0.000000 13 C 3.983822 3.515122 0.000000 14 H 4.493322 4.438279 1.126164 0.000000 15 H 4.935393 3.660225 1.124013 1.800455 0.000000 16 C 3.471500 4.056707 1.522084 2.170260 2.179857 17 H 3.810012 5.078467 2.170263 2.261235 2.902388 18 H 4.313546 4.423950 2.179848 2.902434 2.291825 19 O 5.409936 3.342104 3.346222 4.388913 2.758294 20 C 4.491806 3.345951 3.484958 4.571708 3.326478 21 C 5.089033 2.248188 2.945021 3.967788 2.416237 22 O 5.117893 4.533101 4.337387 5.339848 4.174554 23 O 6.109906 2.931681 3.471928 4.298185 2.692788 16 17 18 19 20 16 C 0.000000 17 H 1.126164 0.000000 18 H 1.124014 1.800453 0.000000 19 O 3.345998 4.388630 2.757822 0.000000 20 C 2.945194 3.967893 2.416419 1.409629 0.000000 21 C 3.484526 4.571270 3.325778 1.409625 2.279618 22 O 3.472358 4.298541 2.693407 2.233953 1.220535 23 O 4.336736 5.339153 4.173587 2.233956 3.406705 21 22 23 21 C 0.000000 22 O 3.406701 0.000000 23 O 1.220535 4.437551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.306672 0.697921 -0.663718 2 6 0 1.370806 1.355399 0.133893 3 6 0 -0.292036 0.704956 -1.099933 4 6 0 -0.292152 -0.705144 -1.099838 5 6 0 1.370340 -1.355588 0.134584 6 6 0 2.306427 -0.698844 -0.663371 7 1 0 1.212224 2.441240 0.030154 8 1 0 2.915208 1.253935 -1.391318 9 1 0 0.066012 -1.347159 -1.908081 10 1 0 1.211305 -2.441412 0.031369 11 1 0 2.914766 -1.255452 -1.390680 12 1 0 0.066015 1.346794 -1.908372 13 6 0 0.966034 0.761360 1.438763 14 1 0 1.693168 1.130975 2.215233 15 1 0 -0.044644 1.146512 1.744694 16 6 0 0.965730 -0.760724 1.439128 17 1 0 1.692651 -1.130260 2.215835 18 1 0 -0.045129 -1.145313 1.745172 19 8 0 -2.077185 0.000155 0.274038 20 6 0 -1.425182 -1.139743 -0.238386 21 6 0 -1.424943 1.139875 -0.238468 22 8 0 -1.886150 -2.218646 0.098041 23 8 0 -1.885634 2.218905 0.097929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200604 0.8808804 0.6754366 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5611020747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.504198440771E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.78D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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. ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148976 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080706 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205182 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205193 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080710 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148967 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861892 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859922 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829375 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861883 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859921 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829383 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892500 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897094 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892504 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264529 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677304 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677305 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263263 Mulliken charges: 1 1 C -0.148976 2 C -0.080706 3 C -0.205182 4 C -0.205193 5 C -0.080710 6 C -0.148967 7 H 0.138108 8 H 0.140078 9 H 0.170625 10 H 0.138117 11 H 0.140079 12 H 0.170617 13 C -0.151511 14 H 0.102900 15 H 0.107500 16 C -0.151514 17 H 0.102906 18 H 0.107496 19 O -0.264529 20 C 0.322696 21 C 0.322695 22 O -0.263264 23 O -0.263263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008899 2 C 0.057403 3 C -0.034565 4 C -0.034568 5 C 0.057406 6 C -0.008888 13 C 0.058890 16 C 0.058887 19 O -0.264529 20 C 0.322696 21 C 0.322695 22 O -0.263264 23 O -0.263263 APT charges: 1 1 C -0.157112 2 C -0.119409 3 C -0.136032 4 C -0.136121 5 C -0.119367 6 C -0.157099 7 H 0.098358 8 H 0.140654 9 H 0.094463 10 H 0.098360 11 H 0.140654 12 H 0.094444 13 C -0.063172 14 H 0.058142 15 H 0.057118 16 C -0.063204 17 H 0.058151 18 H 0.057113 19 O -0.819597 20 C 1.155007 21 C 1.154943 22 O -0.718168 23 O -0.718145 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016458 2 C -0.021051 3 C -0.041587 4 C -0.041658 5 C -0.021008 6 C -0.016445 13 C 0.052088 16 C 0.052059 19 O -0.819597 20 C 1.155007 21 C 1.154943 22 O -0.718168 23 O -0.718145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0005 Z= -1.7787 Tot= 5.5640 N-N= 4.705611020747D+02 E-N=-8.432737382885D+02 KE=-4.715049158738D+01 Exact polarizability: 112.806 0.003 122.737 -7.068 -0.004 70.267 Approx polarizability: 87.610 0.004 117.865 -8.106 -0.006 51.678 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 --- -812.2145 -1.2250 -1.0196 -0.0047 0.3171 1.3250 Low frequencies --- 2.2596 60.8714 123.8735 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3319542 16.5283938 8.9839123 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 -- -812.2145 60.8713 123.8735 Red. masses -- 7.0438 4.4895 7.1644 Frc consts -- 2.7378 0.0098 0.0648 IR Inten -- 96.8559 0.5532 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 4 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 5 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 6 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 7 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 8 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 9 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 10 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 11 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 12 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 13 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 14 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 15 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 16 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 17 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 18 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 19 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2118 167.4933 218.9165 Red. masses -- 8.3664 14.3964 4.4305 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1515 0.3658 0.2166 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 4 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 5 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 6 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 7 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 8 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 9 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 10 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 11 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 12 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 13 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 14 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 15 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 16 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 17 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 18 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 19 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 21 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 23 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 7 8 9 A A A Frequencies -- 234.7635 257.8101 359.4393 Red. masses -- 3.8325 1.9115 3.0029 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1320 2.8094 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 -0.07 0.02 -0.05 -0.08 0.00 -0.12 2 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 0.10 0.03 0.04 3 6 -0.04 0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 4 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 0.09 0.00 0.13 5 6 0.07 0.00 -0.10 0.09 -0.03 0.03 0.10 -0.03 0.04 6 6 0.22 0.00 0.08 0.07 0.02 0.05 -0.08 0.00 -0.12 7 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 0.23 0.06 0.12 8 1 0.39 0.00 0.22 -0.16 0.03 -0.12 -0.20 -0.01 -0.24 9 1 -0.04 0.00 0.02 0.04 0.01 0.01 0.08 0.01 0.12 10 1 0.09 0.00 -0.13 0.15 -0.03 0.02 0.23 -0.06 0.12 11 1 0.39 0.00 0.22 0.16 0.03 0.12 -0.20 0.01 -0.24 12 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 0.08 -0.01 0.12 13 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 -0.14 0.00 -0.05 14 1 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 -0.33 -0.01 0.12 15 1 -0.15 0.01 -0.27 0.27 0.11 0.28 -0.20 0.00 -0.24 16 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 -0.14 0.00 -0.05 17 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 -0.33 0.01 0.12 18 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 -0.20 0.00 -0.24 19 8 -0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.01 20 6 -0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 0.06 21 6 -0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 0.06 22 8 -0.06 0.02 0.07 0.03 0.01 0.03 0.03 -0.02 -0.03 23 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 0.03 0.02 -0.03 10 11 12 A A A Frequencies -- 390.6310 446.5743 500.8235 Red. masses -- 11.0339 7.0436 2.1240 Frc consts -- 0.9920 0.8276 0.3139 IR Inten -- 19.5848 0.0297 0.0486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 2 6 0.04 0.01 0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 3 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 4 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 5 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 6 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 7 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 8 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 9 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 10 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 11 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 12 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 13 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 14 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 15 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 16 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 17 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 18 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 19 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 20 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 21 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 22 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 23 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.9206 581.9263 601.5111 Red. masses -- 6.2299 5.5739 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4607 0.4697 1.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 2 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 3 6 -0.19 0.14 0.01 -0.05 0.01 -0.02 0.04 -0.01 0.04 4 6 0.19 0.14 -0.01 0.05 0.01 0.02 0.04 0.01 0.04 5 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 6 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 7 1 0.01 0.01 0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 8 1 0.15 0.00 0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 9 1 0.35 0.34 -0.10 0.04 0.03 0.00 0.03 0.00 0.04 10 1 -0.01 0.01 -0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 11 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 12 1 -0.35 0.34 0.10 -0.04 0.03 0.00 0.03 0.00 0.04 13 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 14 1 0.05 -0.05 -0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 15 1 0.03 -0.02 -0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 16 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 17 1 -0.05 -0.05 0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 18 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 0.12 0.02 0.08 19 8 0.00 -0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 20 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 0.09 0.00 0.09 21 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 22 8 -0.18 0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 23 8 0.18 0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.2355 698.0964 734.5238 Red. masses -- 6.7826 12.1762 6.0641 Frc consts -- 1.8166 3.4962 1.9277 IR Inten -- 9.2656 0.8742 4.8155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.13 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 3 6 0.05 0.03 0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 4 6 0.05 -0.03 0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 5 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 6 6 -0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 7 1 0.23 0.17 0.13 -0.01 0.02 0.01 0.12 0.04 0.10 8 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 9 1 0.29 0.08 0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 10 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 11 1 0.07 0.06 0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 12 1 0.29 -0.08 0.12 -0.01 0.25 0.13 0.42 0.22 0.16 13 6 0.06 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 14 1 -0.05 0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 15 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 16 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 17 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 18 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 19 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 20 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 21 6 -0.27 0.03 -0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 22 8 0.05 -0.05 0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 23 8 0.05 0.05 0.08 0.13 -0.38 -0.07 0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5465 802.3412 819.7548 Red. masses -- 5.8262 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5792 72.0799 0.3761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 2 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 3 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 4 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 5 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 6 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 7 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 8 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 9 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 10 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 11 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 12 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 13 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 14 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 15 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 16 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 17 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 18 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 21 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5865 891.9105 971.0729 Red. masses -- 1.5091 1.1532 1.4849 Frc consts -- 0.6848 0.5405 0.8250 IR Inten -- 1.2848 13.6430 1.0178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 0.03 -0.09 2 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 3 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.06 0.01 0.02 4 6 0.00 -0.04 -0.02 0.00 0.02 0.01 -0.06 0.01 -0.02 5 6 0.03 0.08 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.01 6 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 0.03 0.09 7 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 0.18 -0.01 0.15 8 1 0.05 -0.01 0.15 0.29 0.06 0.28 0.25 0.03 0.13 9 1 0.02 -0.07 0.02 0.38 -0.09 0.28 0.41 -0.16 0.32 10 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 -0.18 -0.01 -0.15 11 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 -0.25 0.03 -0.13 12 1 -0.02 -0.07 -0.02 0.38 0.09 0.28 -0.41 -0.16 -0.32 13 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 0.07 14 1 0.14 -0.03 -0.19 -0.06 0.09 0.02 -0.11 0.00 0.18 15 1 0.03 -0.03 0.11 -0.04 -0.08 -0.07 -0.02 0.02 -0.05 16 6 0.03 -0.02 0.06 0.02 0.01 0.00 -0.02 0.02 -0.07 17 1 -0.14 -0.03 0.19 -0.06 -0.09 0.02 0.11 0.00 -0.18 18 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 0.02 0.02 0.05 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 21 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7541 984.8403 996.8565 Red. masses -- 1.3221 1.4604 2.0545 Frc consts -- 0.7432 0.8346 1.2029 IR Inten -- 0.0535 2.7330 0.1077 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 3 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 4 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 5 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 6 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 7 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 8 1 -0.20 0.00 -0.13 0.41 0.04 0.39 0.02 -0.11 0.11 9 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 10 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 11 1 -0.20 0.00 -0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 12 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 13 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 14 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 15 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 16 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 17 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 18 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 21 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1278 1063.8493 1068.9893 Red. masses -- 1.6383 2.0734 2.1180 Frc consts -- 1.0828 1.3826 1.4260 IR Inten -- 0.0563 1.9130 19.0158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 2 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 3 6 0.00 0.00 -0.04 0.01 0.01 -0.04 -0.08 -0.03 0.08 4 6 0.00 0.00 0.04 0.01 -0.01 -0.03 0.08 -0.03 -0.08 5 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 6 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 7 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 8 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 9 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 10 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 11 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 12 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 13 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 14 1 -0.21 0.05 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 15 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.07 -0.14 16 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 17 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 18 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.14 19 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 20 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 21 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 22 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9795 1099.5765 1101.8337 Red. masses -- 1.1739 5.1299 1.6995 Frc consts -- 0.8308 3.6543 1.2157 IR Inten -- 3.2079 2.8639 9.3871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 3 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 4 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 5 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 6 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 7 1 0.13 0.01 -0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 8 1 -0.01 0.00 -0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 9 1 0.32 0.56 -0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 10 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 11 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 12 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 13 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 14 1 0.01 0.11 -0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 15 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 16 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 17 1 0.01 -0.11 -0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 18 1 -0.02 0.03 0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 19 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 0.03 0.00 20 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 21 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 22 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 23 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6107 1167.4980 1182.3558 Red. masses -- 1.1602 1.1565 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3478 3.2288 0.6743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 0.03 0.03 0.01 0.01 0.00 0.01 0.02 -0.04 0.04 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 5 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 6 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 7 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 8 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 9 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 10 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 11 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 12 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 13 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 14 1 0.09 0.39 -0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 15 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 16 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 17 1 0.09 -0.38 -0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 18 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.7103 1203.0840 1208.2839 Red. masses -- 1.4756 1.5014 2.0312 Frc consts -- 1.2492 1.2804 1.7472 IR Inten -- 91.7409 0.8588 163.0192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 3 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 4 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 5 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 6 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 7 1 -0.31 0.01 0.47 -0.11 0.10 0.21 0.25 -0.01 -0.42 8 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 9 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 10 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 11 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 12 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 13 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 14 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 15 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 16 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 17 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 18 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 19 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 21 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7498 1303.9742 1335.8860 Red. masses -- 1.1072 2.6344 1.3208 Frc consts -- 1.0075 2.6392 1.3887 IR Inten -- 3.2006 0.0542 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 0.06 0.02 2 6 0.01 -0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 0.07 3 6 0.01 -0.01 0.00 0.17 -0.09 -0.16 0.01 0.00 -0.01 4 6 0.01 0.01 0.00 -0.17 -0.09 0.16 -0.01 0.00 0.01 5 6 0.01 0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 -0.07 6 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 0.06 -0.02 7 1 -0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 -0.02 -0.31 8 1 -0.03 0.04 0.04 -0.03 0.07 0.02 0.18 -0.39 -0.14 9 1 -0.05 0.00 -0.02 0.21 0.57 -0.21 0.02 0.03 0.00 10 1 -0.12 0.01 0.23 0.03 0.00 0.00 -0.20 -0.02 0.31 11 1 -0.03 -0.04 0.04 0.03 0.07 -0.02 -0.18 -0.39 0.14 12 1 -0.05 0.00 -0.02 -0.21 0.57 0.21 -0.02 0.03 0.00 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 -0.05 0.01 14 1 0.07 0.36 -0.22 0.02 -0.03 0.00 0.02 0.22 -0.12 15 1 0.06 0.40 -0.28 -0.01 -0.05 0.02 0.05 0.23 -0.16 16 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.01 17 1 0.07 -0.36 -0.22 -0.02 -0.03 0.00 -0.02 0.22 0.12 18 1 0.06 -0.40 -0.28 0.01 -0.05 -0.02 -0.05 0.23 0.16 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5487 1401.5221 1409.4064 Red. masses -- 8.1481 1.1166 3.5014 Frc consts -- 9.2962 1.2923 4.0979 IR Inten -- 220.4456 5.3831 1.5347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 2 6 0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 3 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.00 0.02 0.02 0.01 0.09 0.04 6 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 7 1 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 8 1 0.00 0.00 0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 9 1 0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 10 1 0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 0.07 0.35 11 1 0.00 0.00 0.02 0.03 0.06 -0.02 0.04 0.11 0.01 12 1 0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 13 6 0.00 -0.02 -0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 14 1 -0.10 0.08 0.05 -0.35 0.25 0.19 -0.08 -0.19 0.19 15 1 0.06 0.04 0.13 0.23 0.24 0.39 -0.05 -0.27 0.27 16 6 0.00 0.02 -0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 17 1 -0.10 -0.08 0.05 0.35 0.25 -0.19 -0.07 0.19 0.19 18 1 0.06 -0.04 0.13 -0.23 0.24 -0.40 -0.05 0.27 0.27 19 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1788 1442.3813 1470.7477 Red. masses -- 1.1213 2.2877 6.0532 Frc consts -- 1.3231 2.8042 7.7145 IR Inten -- 3.2310 2.8766 95.6260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 0.02 0.07 -0.08 -0.02 0.06 0.18 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 5 6 0.00 0.01 0.00 -0.02 0.08 0.08 -0.02 -0.06 0.18 6 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 0.07 0.15 -0.06 7 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 -0.13 0.01 -0.11 8 1 -0.01 0.00 0.01 -0.11 0.23 0.07 -0.01 -0.06 -0.06 9 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.37 -0.07 -0.07 10 1 0.00 0.01 -0.01 0.05 0.07 -0.02 -0.13 -0.01 -0.11 11 1 -0.01 0.00 0.01 0.11 0.23 -0.07 -0.01 0.06 -0.06 12 1 -0.02 0.01 0.01 0.02 0.00 0.01 0.37 0.07 -0.07 13 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 -0.01 -0.06 14 1 -0.35 0.25 0.19 0.15 0.28 -0.23 0.04 0.19 -0.17 15 1 0.23 0.24 0.40 -0.02 0.33 -0.32 0.02 0.11 -0.08 16 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 0.01 -0.06 17 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 0.04 -0.19 -0.17 18 1 0.23 -0.24 0.40 0.02 0.33 0.32 0.02 -0.11 -0.08 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1218 1665.6884 1691.7438 Red. masses -- 4.5783 9.5867 8.3909 Frc consts -- 6.4315 15.6713 14.1490 IR Inten -- 1.9065 14.3266 17.1336 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 3 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 4 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 5 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 6 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 7 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 8 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 9 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 10 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 11 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 12 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 13 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 14 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 15 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 16 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 17 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 18 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6429 2176.0243 2980.7574 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1406 35.9079 5.6899 IR Inten -- 632.3495 202.3274 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 4 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 15 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 18 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 21 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 23 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4314 3071.9625 3073.1987 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8263 5.8521 IR Inten -- 17.1018 11.7139 4.7076 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 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 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 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 14 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 -0.31 -0.14 -0.31 15 1 0.38 -0.16 -0.14 0.50 -0.18 -0.13 0.49 -0.18 -0.13 16 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 17 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 0.31 -0.14 0.31 18 1 0.38 0.16 -0.14 0.50 0.18 -0.14 -0.49 -0.17 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1829 3166.3511 3186.6708 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.7155 4.6673 32.5140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 2 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 7 1 -0.10 0.69 -0.07 -0.10 0.68 -0.07 0.02 -0.11 0.01 8 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 9 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.10 0.68 0.07 -0.10 -0.68 -0.07 -0.02 -0.11 -0.01 11 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 0.39 -0.35 -0.46 12 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8696 3224.5091 3230.6056 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2535 46.3266 82.8311 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 8 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 9 1 0.01 -0.02 -0.02 -0.24 0.41 0.52 -0.23 0.42 0.52 10 1 0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 11 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 12 1 0.01 0.02 -0.02 0.24 0.42 -0.52 -0.23 -0.41 0.52 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.222882048.792512671.96225 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00001 Z 0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22006 0.88088 0.67544 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.3 (Joules/Mol) 116.27756 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.58 178.23 200.29 240.99 314.97 (Kelvin) 337.77 370.93 517.15 562.03 642.52 720.57 798.41 837.26 865.44 970.07 1004.40 1056.81 1110.08 1154.39 1179.44 1262.65 1283.26 1397.16 1405.33 1416.96 1434.25 1523.85 1530.64 1538.04 1576.87 1582.04 1585.29 1669.86 1679.77 1701.14 1724.67 1730.97 1738.45 1788.04 1876.13 1922.04 2002.13 2016.48 2027.82 2036.12 2075.26 2116.08 2221.64 2396.55 2434.04 3019.48 3130.81 4288.64 4321.26 4419.86 4421.64 4553.99 4555.67 4584.90 4599.58 4639.34 4648.12 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165148D-68 -68.782126 -158.376699 Total V=0 0.281720D+17 16.449818 37.877106 Vib (Bot) 0.173592D-82 -82.760469 -190.563023 Vib (Bot) 1 0.339210D+01 0.530469 1.221449 Vib (Bot) 2 0.164823D+01 0.217016 0.499699 Vib (Bot) 3 0.146093D+01 0.164630 0.379074 Vib (Bot) 4 0.120417D+01 0.080686 0.185787 Vib (Bot) 5 0.903967D+00 -0.043847 -0.100962 Vib (Bot) 6 0.837201D+00 -0.077170 -0.177691 Vib (Bot) 7 0.754199D+00 -0.122514 -0.282099 Vib (Bot) 8 0.510125D+00 -0.292323 -0.673099 Vib (Bot) 9 0.459385D+00 -0.337823 -0.777867 Vib (Bot) 10 0.385072D+00 -0.414458 -0.954326 Vib (Bot) 11 0.327926D+00 -0.484224 -1.114968 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267749 Vib (Bot) 13 0.261353D+00 -0.582773 -1.341884 Vib (Bot) 14 0.247855D+00 -0.605802 -1.394911 Vib (V=0) 0.296125D+03 2.471475 5.690781 Vib (V=0) 1 0.392875D+01 0.594255 1.368322 Vib (V=0) 2 0.222240D+01 0.346821 0.798586 Vib (V=0) 3 0.204412D+01 0.310507 0.714969 Vib (V=0) 4 0.180385D+01 0.256200 0.589921 Vib (V=0) 5 0.153303D+01 0.185551 0.427248 Vib (V=0) 6 0.147514D+01 0.168834 0.388756 Vib (V=0) 7 0.140488D+01 0.147641 0.339955 Vib (V=0) 8 0.121430D+01 0.084327 0.194170 Vib (V=0) 9 0.117900D+01 0.071512 0.164663 Vib (V=0) 10 0.113109D+01 0.053499 0.123186 Vib (V=0) 11 0.109794D+01 0.040580 0.093438 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101866D+07 6.008027 13.833994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003707 -0.000012572 0.000001469 2 6 0.000002911 0.000002473 -0.000004671 3 6 -0.000005051 0.000022755 0.000004514 4 6 -0.000006839 -0.000013976 0.000019277 5 6 0.000001696 0.000001390 -0.000010185 6 6 0.000003926 0.000010500 0.000008993 7 1 -0.000004586 -0.000002743 0.000002442 8 1 -0.000002198 -0.000000415 -0.000002085 9 1 0.000000724 0.000000360 0.000000519 10 1 -0.000001793 0.000002352 0.000003429 11 1 -0.000001702 0.000001586 -0.000003300 12 1 0.000007459 -0.000001758 0.000001144 13 6 0.000001168 -0.000004263 -0.000009059 14 1 -0.000000422 -0.000001176 0.000001636 15 1 -0.000001019 0.000003750 0.000000772 16 6 -0.000003597 0.000000016 -0.000007886 17 1 0.000000093 0.000001389 0.000001023 18 1 -0.000002723 -0.000003818 -0.000000733 19 8 -0.000000809 -0.000000514 0.000001409 20 6 0.000004231 -0.000007948 -0.000004969 21 6 0.000005181 0.000002172 -0.000005853 22 8 0.000000933 -0.000000978 0.000001841 23 8 -0.000001290 0.000001418 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022755 RMS 0.000005711 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 --- -0.26644 0.00078 0.00389 0.00626 0.00644 Eigenvalues --- 0.00877 0.00978 0.01221 0.01639 0.01720 Eigenvalues --- 0.02925 0.02953 0.03820 0.03900 0.04341 Eigenvalues --- 0.04631 0.04810 0.05291 0.05534 0.05552 Eigenvalues --- 0.05616 0.06244 0.06641 0.07582 0.08466 Eigenvalues --- 0.09074 0.10039 0.11251 0.11659 0.13011 Eigenvalues --- 0.15510 0.16255 0.17436 0.19883 0.21676 Eigenvalues --- 0.22597 0.23140 0.25827 0.26353 0.26862 Eigenvalues --- 0.29255 0.33936 0.43696 0.44668 0.56177 Eigenvalues --- 0.63881 0.64262 0.70754 0.76676 0.76888 Eigenvalues --- 0.77081 0.82296 0.86450 0.93677 0.94760 Eigenvalues --- 0.95465 0.95739 1.09593 1.23925 1.34389 Eigenvalues --- 1.35647 2.24300 2.38343 Eigenvalue 1 is -2.66D-01 should be greater than 0.000000 Eigenvector: X2 X5 X3 X4 Z4 1 0.40367 0.40355 -0.35023 -0.35011 -0.32557 Z3 Z5 Z2 Y3 Y4 1 -0.32551 0.19238 0.19234 -0.16081 0.16079 Angle between quadratic step and forces= 80.74 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000053 0.000008 -0.000007 0.000003 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.35898 0.00000 0.00000 0.00004 0.00005 4.35902 Y1 1.31888 -0.00001 0.00000 0.00016 0.00016 1.31904 Z1 -1.25425 0.00000 0.00000 0.00009 0.00008 -1.25416 X2 2.59045 0.00000 0.00000 -0.00007 -0.00003 2.59041 Y2 2.56133 0.00000 0.00000 -0.00004 -0.00002 2.56131 Z2 0.25302 0.00000 0.00000 0.00015 0.00015 0.25318 X3 -0.55187 -0.00001 0.00000 0.00006 0.00007 -0.55180 Y3 1.33217 0.00002 0.00000 -0.00006 0.00000 1.33217 Z3 -2.07857 0.00000 0.00000 0.00001 0.00002 -2.07855 X4 -0.55209 -0.00001 0.00000 -0.00003 -0.00006 -0.55215 Y4 -1.33253 -0.00001 0.00000 -0.00011 -0.00005 -1.33258 Z4 -2.07839 0.00002 0.00000 0.00030 0.00030 -2.07809 X5 2.58957 0.00000 0.00000 0.00021 0.00018 2.58974 Y5 -2.56169 0.00000 0.00000 -0.00005 -0.00003 -2.56172 Z5 0.25433 -0.00001 0.00000 -0.00025 -0.00025 0.25407 X6 4.35852 0.00000 0.00000 0.00019 0.00016 4.35868 Y6 -1.32062 0.00001 0.00000 0.00019 0.00019 -1.32044 Z6 -1.25359 0.00001 0.00000 -0.00011 -0.00011 -1.25370 X7 2.29077 0.00000 0.00000 -0.00028 -0.00022 2.29055 Y7 4.61328 0.00000 0.00000 -0.00006 -0.00004 4.61324 Z7 0.05698 0.00000 0.00000 0.00034 0.00034 0.05732 X8 5.50894 0.00000 0.00000 -0.00011 -0.00009 5.50886 Y8 2.36959 0.00000 0.00000 0.00033 0.00031 2.36990 Z8 -2.62921 0.00000 0.00000 0.00009 0.00008 -2.62913 X9 0.12474 0.00000 0.00000 -0.00017 -0.00022 0.12452 Y9 -2.54576 0.00000 0.00000 -0.00023 -0.00018 -2.54594 Z9 -3.60575 0.00000 0.00000 0.00032 0.00033 -3.60542 X10 2.28903 0.00000 0.00000 0.00038 0.00031 2.28934 Y10 -4.61360 0.00000 0.00000 -0.00006 -0.00003 -4.61363 Z10 0.05928 0.00000 0.00000 -0.00034 -0.00034 0.05894 X11 5.50811 0.00000 0.00000 0.00017 0.00013 5.50824 Y11 -2.37246 0.00000 0.00000 0.00040 0.00038 -2.37208 Z11 -2.62800 0.00000 0.00000 -0.00028 -0.00029 -2.62829 X12 0.12475 0.00001 0.00000 0.00042 0.00044 0.12519 Y12 2.54507 0.00000 0.00000 -0.00030 -0.00025 2.54482 Z12 -3.60630 0.00000 0.00000 -0.00002 -0.00002 -3.60632 X13 1.82554 0.00000 0.00000 -0.00015 -0.00013 1.82541 Y13 1.43876 0.00000 0.00000 -0.00030 -0.00028 1.43849 Z13 2.71887 -0.00001 0.00000 0.00000 0.00000 2.71887 X14 3.19962 0.00000 0.00000 -0.00035 -0.00031 3.19931 Y14 2.13723 0.00000 0.00000 -0.00033 -0.00032 2.13691 Z14 4.18618 0.00000 0.00000 0.00020 0.00020 4.18639 X15 -0.08436 0.00000 0.00000 -0.00024 -0.00021 -0.08458 Y15 2.16659 0.00000 0.00000 -0.00044 -0.00039 2.16621 Z15 3.29699 0.00000 0.00000 -0.00010 -0.00010 3.29690 X16 1.82497 0.00000 0.00000 0.00009 0.00007 1.82503 Y16 -1.43756 0.00000 0.00000 -0.00030 -0.00027 -1.43783 Z16 2.71956 -0.00001 0.00000 -0.00018 -0.00018 2.71938 X17 3.19865 0.00000 0.00000 0.00013 0.00011 3.19875 Y17 -2.13588 0.00000 0.00000 -0.00023 -0.00022 -2.13610 Z17 4.18732 0.00000 0.00000 -0.00018 -0.00018 4.18714 X18 -0.08528 0.00000 0.00000 0.00016 0.00014 -0.08514 Y18 -2.16433 0.00000 0.00000 -0.00057 -0.00052 -2.16485 Z18 3.29790 0.00000 0.00000 -0.00025 -0.00024 3.29766 X19 -3.92531 0.00000 0.00000 -0.00009 -0.00010 -3.92541 Y19 0.00029 0.00000 0.00000 0.00029 0.00040 0.00069 Z19 0.51786 0.00000 0.00000 -0.00003 -0.00001 0.51785 X20 -2.69320 0.00000 0.00000 -0.00008 -0.00011 -2.69332 Y20 -2.15380 -0.00001 0.00000 0.00013 0.00022 -2.15358 Z20 -0.45048 0.00000 0.00000 0.00033 0.00035 -0.45014 X21 -2.69275 0.00001 0.00000 -0.00003 0.00000 -2.69275 Y21 2.15405 0.00000 0.00000 0.00017 0.00026 2.15431 Z21 -0.45064 -0.00001 0.00000 -0.00027 -0.00025 -0.45089 X22 -3.56431 0.00000 0.00000 -0.00008 -0.00014 -3.56444 Y22 -4.19263 0.00000 0.00000 0.00023 0.00033 -4.19230 Z22 0.18527 0.00000 0.00000 0.00066 0.00068 0.18595 X23 -3.56333 0.00000 0.00000 -0.00007 -0.00002 -3.56335 Y23 4.19312 0.00000 0.00000 0.00025 0.00035 4.19347 Z23 0.18506 0.00000 0.00000 -0.00059 -0.00058 0.18448 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-8.370937D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 22:25:50 2013.