Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10940. 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 17-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Jmol\exo _freq.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 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=2,75=-5,140=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 2.30623 0.69955 -0.66308 C 2.30687 -0.69721 -0.664 C 1.37126 -1.35521 0.13345 C 0.96644 -0.76169 1.43859 C 0.96527 0.7604 1.43934 C 1.36982 1.35576 0.13503 H 1.21268 -2.441 0.02926 H 2.91563 -1.25273 -1.3918 H 2.91431 1.25661 -1.39026 H -0.04402 -1.1474 1.7445 H 1.69396 -1.13099 2.21484 H -0.04585 1.14437 1.7453 H 1.69186 1.13015 2.21627 H 1.21084 2.44163 0.0322 C -0.29198 -0.70486 -1.10006 C -0.29224 0.70524 -1.09969 C -1.42539 1.13958 -0.23834 O -2.0771 -0.0005 0.27407 H 0.06613 -1.3465 -1.90862 H 0.06615 1.3475 -1.90765 C -1.42466 -1.14006 -0.23852 O -1.88512 -2.21919 0.09788 O -1.88672 2.21836 0.098 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 2.306234 0.699553 -0.663078 2 6 0 2.306871 -0.697212 -0.664004 3 6 0 1.371262 -1.355207 0.133451 4 6 0 0.966439 -0.761686 1.438592 5 6 0 0.965271 0.760403 1.439342 6 6 0 1.369819 1.355762 0.135032 7 1 0 1.212679 -2.440997 0.029259 8 1 0 2.915625 -1.252734 -1.391799 9 1 0 2.914312 1.256612 -1.390264 10 1 0 -0.044020 -1.147395 1.744503 11 1 0 1.693958 -1.130995 2.214837 12 1 0 -0.045851 1.144367 1.745303 13 1 0 1.691856 1.130146 2.216269 14 1 0 1.210844 2.441631 0.032198 15 6 0 -0.291979 -0.704859 -1.100065 16 6 0 -0.292237 0.705245 -1.099691 17 6 0 -1.425390 1.139577 -0.238336 18 8 0 -2.077100 -0.000501 0.274074 19 1 0 0.066133 -1.346500 -1.908624 20 1 0 0.066146 1.347498 -1.907652 21 6 0 -1.424656 -1.140064 -0.238516 22 8 0 -1.885118 -2.219194 0.097880 23 8 0 -1.886717 2.218357 0.097997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.393882 1.394366 0.000000 4 C 2.889167 2.494358 1.489812 0.000000 5 C 2.494405 2.889393 2.519124 1.522091 0.000000 6 C 1.394440 2.393998 2.710970 2.519042 1.489743 7 H 3.396800 2.172246 1.102245 2.206114 3.506923 8 H 2.171132 1.099487 2.173004 3.471536 3.983963 9 H 1.099487 2.171144 3.394747 3.983737 3.471549 10 H 3.838146 3.395623 2.154460 1.124002 2.179791 11 H 3.465283 2.975157 2.118153 1.126157 2.170200 12 H 3.395654 3.838160 3.294563 2.179872 1.124015 13 H 2.975484 3.466042 3.258510 2.170263 1.126167 14 H 2.172124 3.396808 3.801574 3.506981 2.206102 15 C 2.985639 2.635190 2.170457 2.834011 3.190024 16 C 2.634903 2.985309 2.921186 3.190460 2.833912 17 C 3.781408 4.181478 3.766090 3.485360 2.945104 18 O 4.536733 4.537025 3.707587 3.346436 3.345571 19 H 3.279599 2.644155 2.423531 3.515168 4.056644 20 H 2.643254 3.278467 3.629606 4.056665 3.515035 21 C 4.181386 3.781726 2.828746 2.945030 3.484069 22 O 5.163873 4.524342 3.369236 3.471774 4.336155 23 O 4.524029 5.164046 4.835912 4.338013 3.472560 6 7 8 9 10 6 C 0.000000 7 H 3.801482 0.000000 8 H 3.394846 2.516227 0.000000 9 H 2.172974 4.310790 2.509347 0.000000 10 H 3.294713 2.488928 4.313581 4.935356 0.000000 11 H 3.258008 2.593162 3.809871 4.492960 1.800570 12 H 2.154480 4.169358 4.935367 4.313577 2.291763 13 H 2.118054 4.214936 4.493759 3.810179 2.902244 14 H 1.102252 4.882629 4.310728 2.515844 4.169866 15 C 2.921164 2.559989 3.267109 3.769865 2.889444 16 C 2.170287 3.665807 3.769534 3.266557 3.403429 17 C 2.828310 4.455505 5.089012 4.491509 3.327172 18 O 3.706755 4.103487 5.410224 5.409672 2.758794 19 H 3.630200 2.503573 2.897500 3.893201 3.660206 20 H 2.423261 4.406683 3.891894 2.896205 4.424349 21 C 3.765340 2.952908 4.492304 5.088932 2.416315 22 O 4.834906 3.106486 5.118625 6.109856 2.692539 23 O 3.369046 5.596478 6.109866 5.117593 4.175500 11 12 13 14 15 11 H 0.000000 12 H 2.902528 0.000000 13 H 2.261142 1.800455 0.000000 14 H 4.214377 2.489359 2.592592 0.000000 15 C 3.887687 3.402401 4.277956 3.666182 0.000000 16 C 4.278183 2.889209 3.887513 2.560364 1.410104 17 C 4.572077 2.416190 3.967669 2.952671 2.330052 18 O 4.389244 2.757029 4.388110 4.102815 2.360304 19 H 4.438377 4.423589 5.078532 4.407617 1.092573 20 H 5.078151 3.660313 4.438119 2.504093 2.234417 21 C 3.967970 3.324947 4.570828 4.455075 1.488163 22 O 4.298311 4.172583 5.338576 5.595765 2.503273 23 O 5.340450 2.693671 4.298543 3.106295 3.538889 16 17 18 19 20 16 C 0.000000 17 C 1.488158 0.000000 18 O 2.360306 1.409633 0.000000 19 H 2.234381 3.345906 3.342055 0.000000 20 H 1.092579 2.248228 3.342235 2.693998 0.000000 21 C 2.330056 2.279641 1.409623 2.248183 3.346113 22 O 3.538897 3.406719 2.233944 2.931729 4.533308 23 O 2.503265 1.220536 2.233960 4.533030 2.931672 21 22 23 21 C 0.000000 22 O 1.220536 0.000000 23 O 3.406719 4.437552 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 -2.306234 -0.699553 -0.663078 2 6 0 -2.306871 0.697212 -0.664004 3 6 0 -1.371262 1.355207 0.133451 4 6 0 -0.966439 0.761686 1.438592 5 6 0 -0.965271 -0.760403 1.439342 6 6 0 -1.369819 -1.355762 0.135032 7 1 0 -1.212679 2.440997 0.029259 8 1 0 -2.915625 1.252734 -1.391799 9 1 0 -2.914312 -1.256612 -1.390264 10 1 0 0.044020 1.147395 1.744503 11 1 0 -1.693958 1.130995 2.214837 12 1 0 0.045851 -1.144367 1.745303 13 1 0 -1.691856 -1.130146 2.216268 14 1 0 -1.210844 -2.441631 0.032198 15 6 0 0.291979 0.704859 -1.100065 16 6 0 0.292237 -0.705245 -1.099691 17 6 0 1.425390 -1.139577 -0.238336 18 8 0 2.077100 0.000501 0.274074 19 1 0 -0.066133 1.346500 -1.908624 20 1 0 -0.066146 -1.347498 -1.907652 21 6 0 1.424656 1.140064 -0.238516 22 8 0 1.885118 2.219194 0.097880 23 8 0 1.886717 -2.218357 0.097997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200594 0.8808924 0.6754442 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 470.5626125413 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) = -0.504197982577E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.47D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.48D-09 Max=9.84D-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 -- -1.55557 -1.45666 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97166 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148950 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149004 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080679 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151509 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080758 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 0.861885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859912 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859927 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892497 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897090 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892501 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 0.897094 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861896 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205243 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205137 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677294 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264546 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829374 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829377 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677291 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263269 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263254 Mulliken charges: 1 1 C -0.148950 2 C -0.149004 3 C -0.080679 4 C -0.151509 5 C -0.151514 6 C -0.080758 7 H 0.138115 8 H 0.140088 9 H 0.140073 10 H 0.107503 11 H 0.102910 12 H 0.107499 13 H 0.102906 14 H 0.138104 15 C -0.205243 16 C -0.205137 17 C 0.322706 18 O -0.264546 19 H 0.170626 20 H 0.170623 21 C 0.322709 22 O -0.263269 23 O -0.263254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008877 2 C -0.008916 3 C 0.057436 4 C 0.058904 5 C 0.058891 6 C 0.057346 15 C -0.034617 16 C -0.034513 17 C 0.322706 18 O -0.264546 21 C 0.322709 22 O -0.263269 23 O -0.263254 APT charges: 1 1 C -0.156991 2 C -0.157210 3 C -0.119261 4 C -0.063165 5 C -0.063205 6 C -0.119531 7 H 0.098354 8 H 0.140671 9 H 0.140642 10 H 0.057115 11 H 0.058150 12 H 0.057117 13 H 0.058150 14 H 0.098353 15 C -0.136246 16 C -0.135997 17 C 1.155018 18 O -0.819600 19 H 0.094472 20 H 0.094460 21 C 1.155012 22 O -0.718151 23 O -0.718175 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016350 2 C -0.016538 3 C -0.020907 4 C 0.052100 5 C 0.052061 6 C -0.021178 15 C -0.041774 16 C -0.041537 17 C 1.155018 18 O -0.819600 21 C 1.155012 22 O -0.718151 23 O -0.718175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2724 Y= -0.0017 Z= -1.7786 Tot= 5.5643 N-N= 4.705626125413D+02 E-N=-8.432766208641D+02 KE=-4.715052702824D+01 Exact polarizability: 112.809 -0.004 122.736 7.068 -0.010 70.265 Approx polarizability: 87.613 -0.007 117.866 8.106 -0.014 51.677 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 --- -812.2312 -1.7217 -1.0168 -0.0047 0.2589 1.1402 Low frequencies --- 2.1220 60.8765 123.8705 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3298272 16.5280230 8.9822483 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 -- -812.2312 60.8765 123.8705 Red. masses -- 7.0441 4.4893 7.1647 Frc consts -- 2.7380 0.0098 0.0648 IR Inten -- 96.8381 0.5531 0.0414 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 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 3 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 5 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 6 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 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 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 10 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 11 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 12 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 13 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 14 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 15 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 16 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 17 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 18 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 19 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 20 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 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 -- 139.2096 167.4810 218.9218 Red. masses -- 8.3664 14.3992 4.4310 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1492 0.3663 0.2168 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 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 5 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 6 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 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 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 10 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 11 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 12 1 0.24 -0.01 -0.05 0.10 0.00 0.01 -0.22 -0.20 0.16 13 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 14 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 17 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 18 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 19 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 20 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 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 -- 234.7983 257.8345 359.4658 Red. masses -- 3.8324 1.9114 3.0032 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3487 0.1318 2.8132 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 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 3 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 4 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 5 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 6 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 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 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 10 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 0.01 0.05 0.40 0.21 0.14 -0.33 0.01 -0.12 12 1 -0.15 0.01 0.27 -0.27 -0.11 0.29 -0.20 0.00 0.24 13 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 14 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 15 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 16 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 18 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 19 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 20 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 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 -- 390.6319 446.5881 500.8465 Red. masses -- 11.0298 7.0452 2.1241 Frc consts -- 0.9916 0.8279 0.3139 IR Inten -- 19.5781 0.0296 0.0483 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 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 3 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 4 6 -0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 0.02 5 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 6 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 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 -0.15 0.00 0.14 0.14 0.04 -0.18 -0.42 -0.06 0.40 10 1 -0.06 0.01 0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 11 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 0.17 0.01 0.16 12 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 13 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 14 1 0.12 0.03 -0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 15 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 0.01 0.04 16 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 17 6 0.13 0.01 0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 18 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 19 1 0.20 0.02 0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 20 1 0.20 -0.02 0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 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 -- 554.9209 581.9235 601.5115 Red. masses -- 6.2297 5.5739 5.5638 Frc consts -- 1.1303 1.1121 1.1861 IR Inten -- 17.4623 0.4705 1.3403 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 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 3 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 4 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 5 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 6 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 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 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 10 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 11 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 12 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 13 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 14 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 15 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 16 6 0.19 -0.14 0.01 -0.05 0.01 0.02 -0.04 0.01 0.04 17 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 18 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 19 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 20 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 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 -- 674.2296 698.1095 734.5455 Red. masses -- 6.7832 12.1762 6.0660 Frc consts -- 1.8168 3.4963 1.9284 IR Inten -- 9.2666 0.8767 4.8136 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 0.05 -0.01 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 3 6 -0.02 0.13 0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 4 6 -0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 5 6 -0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.01 6 6 -0.02 -0.13 0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 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 -0.06 0.06 0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 10 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 11 1 0.05 0.02 0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 12 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.05 -0.02 0.04 0.01 0.00 0.01 0.04 0.00 0.04 14 1 -0.23 -0.17 0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 15 6 -0.05 0.03 0.09 0.11 0.03 0.05 -0.23 0.20 0.07 16 6 -0.05 -0.03 0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 17 6 0.27 -0.03 -0.32 -0.05 -0.39 0.04 -0.09 -0.06 0.30 18 8 -0.13 0.00 0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 19 1 -0.29 -0.08 0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 20 1 -0.29 0.08 0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 21 6 0.27 0.03 -0.33 -0.05 0.39 0.05 0.09 -0.06 -0.30 22 8 -0.05 0.05 0.08 0.13 0.38 0.07 -0.09 -0.11 0.02 23 8 -0.05 -0.05 0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 19 20 21 A A A Frequencies -- 771.5504 802.3565 819.7871 Red. masses -- 5.8271 1.1455 1.2140 Frc consts -- 2.0438 0.4345 0.4807 IR Inten -- 7.5806 72.0865 0.3788 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 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 5 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 6 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 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 0.02 -0.04 9 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.04 10 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 11 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 12 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 13 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 14 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 15 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 16 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 17 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 20 1 -0.23 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 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 -- 877.5884 891.9613 971.0900 Red. masses -- 1.5092 1.1532 1.4853 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2839 13.6398 1.0198 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 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 3 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 4 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 5 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 6 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 7 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.17 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 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 10 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 11 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 12 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 13 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 14 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 15 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 16 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 17 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 20 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.40 0.16 -0.32 21 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 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 -- 976.7694 984.8599 996.8614 Red. masses -- 1.3222 1.4601 2.0538 Frc consts -- 0.7432 0.8344 1.2025 IR Inten -- 0.0542 2.7321 0.1074 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 2 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 3 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 4 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 5 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 6 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 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 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 10 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 11 1 -0.03 -0.15 0.06 0.03 0.00 0.04 0.08 -0.14 0.13 12 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 13 1 -0.03 0.15 0.07 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 14 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 16 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 17 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.28 -0.11 -0.22 20 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 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 -- 1059.1384 1063.8472 1069.0239 Red. masses -- 1.6381 2.0731 2.1178 Frc consts -- 1.0827 1.3824 1.4260 IR Inten -- 0.0579 1.9143 19.0169 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 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 3 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 4 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 5 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 6 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 7 1 0.16 -0.03 -0.17 -0.31 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 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 10 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.13 11 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.04 0.02 12 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.13 13 1 0.21 -0.05 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 14 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 15 6 0.00 0.00 0.04 -0.01 0.01 -0.04 0.08 -0.03 0.08 16 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 17 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 18 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 19 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 20 1 -0.22 0.03 0.04 -0.12 -0.18 0.15 -0.46 0.38 -0.23 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 -- 1095.9823 1099.6478 1101.8253 Red. masses -- 1.1699 5.2071 1.6997 Frc consts -- 0.8280 3.7098 1.2158 IR Inten -- 3.2443 2.8313 9.3950 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 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 3 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 4 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 5 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 6 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 7 1 0.13 -0.01 0.04 -0.16 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 -0.01 0.00 0.01 0.02 0.03 -0.02 0.15 -0.36 0.20 10 1 -0.02 0.03 -0.03 0.01 0.00 0.01 0.07 -0.26 0.12 11 1 0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 12 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 13 1 0.01 0.11 0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 14 1 0.13 0.01 0.04 -0.16 0.00 -0.09 0.15 0.11 0.02 15 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 0.03 -0.02 -0.01 16 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 17 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 18 8 -0.02 0.00 -0.01 -0.24 0.00 -0.18 0.00 0.03 0.00 19 1 0.32 0.56 0.22 0.36 0.22 0.33 -0.11 0.09 0.14 20 1 0.32 -0.56 0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 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 -0.07 -0.13 -0.04 0.00 -0.01 0.00 23 8 0.01 -0.03 0.01 -0.07 0.13 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6318 1167.5073 1182.3509 Red. masses -- 1.1603 1.1564 1.2251 Frc consts -- 0.9209 0.9287 1.0090 IR Inten -- 1.3460 3.2285 0.6753 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 -0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 3 6 -0.03 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 4 6 0.05 0.00 0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 5 6 0.05 0.00 0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 6 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 7 1 0.12 0.02 0.08 0.06 0.00 0.12 -0.20 -0.06 -0.39 8 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 9 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 10 1 0.09 -0.35 0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 11 1 -0.09 0.38 -0.29 -0.02 0.51 -0.18 -0.05 0.10 -0.12 12 1 0.09 0.35 0.30 -0.07 -0.41 -0.07 0.02 0.08 -0.01 13 1 -0.09 -0.39 -0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 14 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 1 0.09 0.03 -0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 20 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 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 -- 1198.7065 1203.0801 1208.2845 Red. masses -- 1.4743 1.5009 2.0332 Frc consts -- 1.2481 1.2800 1.7489 IR Inten -- 91.5593 0.8628 163.2070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 2 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 3 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 4 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 5 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 6 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 7 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.02 -0.42 8 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.25 0.09 9 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 10 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 11 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 12 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 13 1 0.00 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 14 1 -0.31 0.01 -0.47 0.11 -0.10 0.21 0.25 -0.01 0.42 15 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 16 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 17 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 18 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 19 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 20 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 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 0.00 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7511 1304.0430 1335.8825 Red. masses -- 1.1072 2.6357 1.3208 Frc consts -- 1.0075 2.6407 1.3887 IR Inten -- 3.2019 0.0555 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 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 4 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 5 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 6 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 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 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 10 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 11 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 12 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 13 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 14 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 15 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 16 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 20 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 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 -- 1391.5844 1401.5116 1409.3748 Red. masses -- 8.1450 1.1166 3.5017 Frc consts -- 9.2931 1.2923 4.0981 IR Inten -- 220.3828 5.3839 1.5344 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 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 3 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 4 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 5 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 6 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 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 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 10 1 -0.06 0.04 0.13 -0.23 0.24 0.39 0.05 -0.27 0.27 11 1 0.10 0.08 0.05 0.35 0.26 0.19 0.08 -0.19 0.19 12 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 0.05 0.27 0.27 13 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.07 0.19 0.18 14 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 15 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 20 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 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 -- 1415.1752 1442.3591 1470.7299 Red. masses -- 1.1213 2.2874 6.0527 Frc consts -- 1.3231 2.8038 7.7138 IR Inten -- 3.2272 2.8760 95.6892 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 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 3 6 0.00 -0.01 0.00 0.02 -0.07 0.08 0.02 0.06 0.18 4 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 5 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 6 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 7 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.03 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 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 10 1 -0.23 0.23 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 11 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 12 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 13 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 14 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 17 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 18 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 20 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 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 -- 1544.1048 1665.6519 1691.6770 Red. masses -- 4.5782 9.5863 8.3903 Frc consts -- 6.4312 15.6700 14.1470 IR Inten -- 1.8994 14.3127 17.1321 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.24 0.08 -0.14 0.44 -0.12 0.25 -0.18 0.23 2 6 0.09 -0.23 0.08 -0.14 -0.44 -0.11 -0.25 -0.19 -0.23 3 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 0.26 0.13 0.31 4 6 0.03 -0.03 0.08 0.00 -0.02 -0.02 -0.03 0.01 -0.08 5 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08 6 6 -0.17 0.01 -0.22 0.11 -0.12 0.17 -0.26 0.13 -0.31 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 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 10 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 11 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 12 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 13 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 14 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 15 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 -0.01 -0.01 16 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 20 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -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 -- 2098.6590 2176.0346 2980.7915 Red. masses -- 13.1565 12.8708 1.0869 Frc consts -- 34.1409 35.9078 5.6901 IR Inten -- 632.3537 202.3891 0.0435 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 11 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 12 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 13 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 14 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 17 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 0.07 0.04 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 -- 3003.4679 3071.9679 3073.2018 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8141 5.8263 5.8521 IR Inten -- 17.1069 11.7144 4.7093 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 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 5 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 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 -0.38 -0.16 -0.14 0.50 0.18 0.13 0.50 0.18 0.13 11 1 -0.34 0.19 0.39 -0.29 0.13 0.29 -0.31 0.14 0.31 12 1 -0.38 0.16 -0.13 0.51 -0.18 0.14 -0.49 0.17 -0.13 13 1 -0.34 -0.19 0.39 -0.30 -0.14 0.30 0.30 0.14 -0.30 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 -- 3165.2046 3166.3729 3186.6569 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6741 4.6889 32.5354 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 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 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 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 7 1 0.10 0.67 -0.07 0.10 0.69 -0.07 -0.02 -0.11 0.01 8 1 0.06 -0.05 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 9 1 -0.06 -0.06 -0.07 0.08 0.08 0.09 -0.39 -0.35 -0.46 10 1 0.01 0.00 0.00 0.01 0.00 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.11 0.70 0.07 0.10 -0.67 -0.07 0.02 -0.11 -0.01 15 6 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 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 -- 3196.8571 3224.5269 3230.6225 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6198 6.6848 IR Inten -- 59.2520 46.3286 82.8215 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 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.14 0.01 0.00 -0.01 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 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 10 1 -0.01 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.42 0.52 20 1 -0.01 -0.02 -0.02 -0.24 -0.42 -0.52 0.23 0.41 0.52 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 -- 1479.224022048.764682671.93231 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 0.88089 0.67544 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.2 (Joules/Mol) 116.27826 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.59 178.22 200.29 240.97 314.98 (Kelvin) 337.82 370.97 517.19 562.03 642.54 720.61 798.41 837.26 865.44 970.06 1004.42 1056.85 1110.09 1154.41 1179.49 1262.65 1283.33 1397.18 1405.35 1416.99 1434.26 1523.86 1530.64 1538.09 1576.87 1582.15 1585.28 1669.89 1679.78 1701.14 1724.67 1730.96 1738.45 1788.04 1876.22 1922.03 2002.18 2016.46 2027.77 2036.12 2075.23 2116.05 2221.62 2396.50 2433.94 3019.50 3130.82 4288.69 4321.31 4419.87 4421.65 4554.02 4555.70 4584.88 4599.56 4639.37 4648.14 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.395 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 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 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 0.164920D-68 -68.782727 -158.378082 Total V=0 0.281660D+17 16.449725 37.876892 Vib (Bot) 0.173355D-82 -82.761065 -190.564394 Vib (Bot) 1 0.339181D+01 0.530432 1.221365 Vib (Bot) 2 0.164827D+01 0.217027 0.499724 Vib (Bot) 3 0.146095D+01 0.164637 0.379090 Vib (Bot) 4 0.120426D+01 0.080720 0.185865 Vib (Bot) 5 0.903944D+00 -0.043859 -0.100988 Vib (Bot) 6 0.837065D+00 -0.077241 -0.177854 Vib (Bot) 7 0.754119D+00 -0.122560 -0.282205 Vib (Bot) 8 0.510079D+00 -0.292363 -0.673190 Vib (Bot) 9 0.459384D+00 -0.337824 -0.777870 Vib (Bot) 10 0.385056D+00 -0.414477 -0.954368 Vib (Bot) 11 0.327904D+00 -0.484253 -1.115034 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261355D+00 -0.582769 -1.341876 Vib (Bot) 14 0.247855D+00 -0.605802 -1.394912 Vib (V=0) 0.296065D+03 2.471387 5.690579 Vib (V=0) 1 0.392847D+01 0.594223 1.368250 Vib (V=0) 2 0.222244D+01 0.346829 0.798603 Vib (V=0) 3 0.204415D+01 0.310512 0.714980 Vib (V=0) 4 0.180393D+01 0.256220 0.589969 Vib (V=0) 5 0.153301D+01 0.185546 0.427235 Vib (V=0) 6 0.147503D+01 0.168800 0.388676 Vib (V=0) 7 0.140482D+01 0.147620 0.339908 Vib (V=0) 8 0.121427D+01 0.084315 0.194142 Vib (V=0) 9 0.117899D+01 0.071512 0.164662 Vib (V=0) 10 0.113108D+01 0.053495 0.123177 Vib (V=0) 11 0.109793D+01 0.040575 0.093427 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 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 0.101864D+07 6.008022 13.833982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039764 0.000002546 0.000018698 2 6 0.000017613 0.000028382 0.000011689 3 6 -0.000027476 0.000001087 0.000023441 4 6 0.000000547 0.000007494 -0.000043215 5 6 0.000007427 -0.000005430 -0.000003873 6 6 0.000073629 -0.000014411 -0.000042899 7 1 0.000011165 -0.000001905 0.000008408 8 1 -0.000010295 -0.000003167 -0.000001953 9 1 0.000004479 -0.000000559 0.000004999 10 1 0.000000916 -0.000013966 0.000012464 11 1 -0.000007582 -0.000011817 -0.000001600 12 1 -0.000000654 0.000003576 -0.000000091 13 1 -0.000001967 -0.000002048 0.000002958 14 1 -0.000023542 -0.000002138 0.000004222 15 6 0.000034640 -0.000008042 0.000003462 16 6 0.000019170 0.000023239 -0.000004958 17 6 -0.000019637 0.000007948 0.000009063 18 8 -0.000016501 0.000007731 0.000014343 19 1 0.000008655 -0.000000626 -0.000000283 20 1 -0.000016241 -0.000006181 -0.000013329 21 6 -0.000020256 -0.000006804 -0.000007414 22 8 0.000001450 -0.000003060 0.000001805 23 8 0.000004223 -0.000001851 0.000004062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073629 RMS 0.000016985 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 --- -0.26645 0.00078 0.00389 0.00626 0.00644 Eigenvalues --- 0.00877 0.00978 0.01221 0.01639 0.01720 Eigenvalues --- 0.02925 0.02954 0.03820 0.03900 0.04341 Eigenvalues --- 0.04630 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 0.13012 Eigenvalues --- 0.15511 0.16255 0.17435 0.19883 0.21676 Eigenvalues --- 0.22596 0.23139 0.25827 0.26354 0.26863 Eigenvalues --- 0.29255 0.33936 0.43696 0.44667 0.56184 Eigenvalues --- 0.63879 0.64263 0.70757 0.76677 0.76897 Eigenvalues --- 0.77083 0.82293 0.86448 0.93678 0.94762 Eigenvalues --- 0.95472 0.95738 1.09588 1.23922 1.34386 Eigenvalues --- 1.35636 2.24303 2.38345 Eigenvalue 1 is -2.66D-01 should be greater than 0.000000 Eigenvector: X3 X6 X15 X16 Z16 1 0.40363 0.40357 -0.35025 -0.35008 -0.32569 Z15 Z6 Z3 Y16 Y15 1 -0.32542 0.19246 0.19222 -0.16085 0.16075 Angle between quadratic step and forces= 81.59 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000111 0.000006 0.000016 0.000002 0.000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.35815 -0.00004 0.00000 0.00026 0.00021 4.35836 Y1 1.32196 0.00000 0.00000 -0.00028 -0.00025 1.32171 Z1 -1.25304 0.00002 0.00000 -0.00034 -0.00034 -1.25338 X2 4.35935 0.00002 0.00000 -0.00002 0.00001 4.35937 Y2 -1.31754 0.00003 0.00000 -0.00026 -0.00023 -1.31777 Z2 -1.25479 0.00001 0.00000 0.00037 0.00036 -1.25442 X3 2.59131 -0.00003 0.00000 -0.00032 -0.00024 2.59107 Y3 -2.56097 0.00000 0.00000 0.00018 0.00016 -2.56081 Z3 0.25219 0.00002 0.00000 0.00044 0.00044 0.25263 X4 1.82631 0.00000 0.00000 -0.00060 -0.00055 1.82576 Y4 -1.43938 0.00001 0.00000 0.00071 0.00065 -1.43873 Z4 2.71854 -0.00004 0.00000 0.00002 0.00002 2.71856 X5 1.82410 0.00001 0.00000 0.00061 0.00056 1.82466 Y5 1.43695 -0.00001 0.00000 0.00069 0.00064 1.43759 Z5 2.71996 0.00000 0.00000 -0.00026 -0.00026 2.71970 X6 2.58858 0.00007 0.00000 0.00062 0.00053 2.58912 Y6 2.56202 -0.00001 0.00000 0.00023 0.00020 2.56222 Z6 0.25517 -0.00004 0.00000 -0.00051 -0.00051 0.25466 X7 2.29163 0.00001 0.00000 -0.00007 0.00008 2.29171 Y7 -4.61282 0.00000 0.00000 0.00008 0.00005 -4.61277 Z7 0.05529 0.00001 0.00000 0.00103 0.00103 0.05632 X8 5.50973 -0.00001 0.00000 -0.00033 -0.00026 5.50948 Y8 -2.36732 0.00000 0.00000 -0.00078 -0.00071 -2.36803 Z8 -2.63012 0.00000 0.00000 0.00051 0.00050 -2.62961 X9 5.50725 0.00000 0.00000 0.00050 0.00042 5.50767 Y9 2.37465 0.00000 0.00000 -0.00077 -0.00071 2.37395 Z9 -2.62722 0.00000 0.00000 -0.00051 -0.00052 -2.62773 X10 -0.08319 0.00000 0.00000 -0.00094 -0.00087 -0.08405 Y10 -2.16826 -0.00001 0.00000 0.00133 0.00121 -2.16705 Z10 3.29663 0.00001 0.00000 -0.00022 -0.00022 3.29641 X11 3.20112 -0.00001 0.00000 -0.00137 -0.00129 3.19982 Y11 -2.13727 -0.00001 0.00000 0.00015 0.00014 -2.13713 Z11 4.18544 0.00000 0.00000 0.00050 0.00050 4.18593 X12 -0.08665 0.00000 0.00000 0.00101 0.00094 -0.08570 Y12 2.16254 0.00000 0.00000 0.00157 0.00146 2.16400 Z12 3.29815 0.00000 0.00000 -0.00002 -0.00001 3.29813 X13 3.19715 0.00000 0.00000 0.00111 0.00105 3.19820 Y13 2.13567 0.00000 0.00000 0.00022 0.00021 2.13588 Z13 4.18814 0.00000 0.00000 -0.00051 -0.00051 4.18763 X14 2.28816 -0.00002 0.00000 0.00018 0.00003 2.28820 Y14 4.61401 0.00000 0.00000 0.00012 0.00008 4.61410 Z14 0.06085 0.00000 0.00000 -0.00087 -0.00087 0.05998 X15 -0.55176 0.00003 0.00000 0.00027 0.00031 -0.55145 Y15 -1.33199 -0.00001 0.00000 0.00018 0.00005 -1.33194 Z15 -2.07882 0.00000 0.00000 -0.00005 -0.00004 -2.07886 X16 -0.55225 0.00002 0.00000 -0.00017 -0.00022 -0.55247 Y16 1.33272 0.00002 0.00000 0.00021 0.00008 1.33280 Z16 -2.07812 0.00000 0.00000 0.00030 0.00031 -2.07781 X17 -2.69360 -0.00002 0.00000 -0.00018 -0.00025 -2.69385 Y17 2.15349 0.00001 0.00000 -0.00038 -0.00058 2.15291 Z17 -0.45039 0.00001 0.00000 0.00069 0.00070 -0.44969 X18 -3.92515 -0.00002 0.00000 -0.00025 -0.00025 -3.92540 Y18 -0.00095 0.00001 0.00000 -0.00070 -0.00094 -0.00188 Z18 0.51792 0.00001 0.00000 -0.00012 -0.00011 0.51781 X19 0.12497 0.00001 0.00000 0.00081 0.00088 0.12586 Y19 -2.54452 0.00000 0.00000 0.00053 0.00042 -2.54409 Z19 -3.60678 0.00000 0.00000 -0.00011 -0.00010 -3.60688 X20 0.12500 -0.00002 0.00000 -0.00099 -0.00108 0.12392 Y20 2.54640 -0.00001 0.00000 0.00038 0.00027 2.54667 Z20 -3.60494 -0.00001 0.00000 0.00007 0.00008 -3.60486 X21 -2.69221 -0.00002 0.00000 -0.00006 0.00000 -2.69221 Y21 -2.15441 -0.00001 0.00000 -0.00037 -0.00057 -2.15498 Z21 -0.45073 -0.00001 0.00000 -0.00067 -0.00066 -0.45139 X22 -3.56236 0.00000 0.00000 -0.00007 0.00006 -3.56229 Y22 -4.19367 0.00000 0.00000 -0.00061 -0.00083 -4.19450 Z22 0.18497 0.00000 0.00000 -0.00145 -0.00144 0.18353 X23 -3.56538 0.00000 0.00000 0.00003 -0.00011 -3.56549 Y23 4.19209 0.00000 0.00000 -0.00059 -0.00082 4.19127 Z23 0.18519 0.00000 0.00000 0.00165 0.00166 0.18685 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001661 0.001800 YES RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-5.368054D-08 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 17 23:17:16 2015.