Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4488. 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 21-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_exo_QST2_AM1_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 0.96536 -0.75957 1.43967 C 0.96653 0.76245 1.43813 C 1.37179 1.35524 0.13287 C 2.30721 0.69657 -0.66427 C 2.30616 -0.70019 -0.66283 C 1.36964 -1.35574 0.13564 H 1.2141 2.44112 0.0284 H -0.04398 1.1484 1.74353 H 1.6937 1.13225 2.21447 H 1.69207 -1.12884 2.21669 H -0.04572 -1.14338 1.74598 H 2.91587 1.25167 -1.39248 H 2.91395 -1.25772 -1.38992 H 1.20988 -2.44155 0.03336 C -0.29189 0.70482 -1.09989 H 0.06631 1.34657 -1.90835 C -0.29213 -0.7053 -1.09949 H 0.06627 -1.34752 -1.90749 C -1.4254 -1.13963 -0.23824 C -1.42489 1.13992 -0.23857 O -1.88567 2.21901 0.09756 O -1.8867 -2.21839 0.09801 O -2.07723 0.00033 0.27414 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 0.965359 -0.759569 1.439672 2 6 0 0.966532 0.762449 1.438134 3 6 0 1.371791 1.355237 0.132871 4 6 0 2.307207 0.696573 -0.664271 5 6 0 2.306164 -0.700193 -0.662832 6 6 0 1.369643 -1.355741 0.135635 7 1 0 1.214095 2.441123 0.028395 8 1 0 -0.043984 1.148401 1.743529 9 1 0 1.693703 1.132253 2.214466 10 1 0 1.692073 -1.128839 2.216693 11 1 0 -0.045722 -1.143382 1.745982 12 1 0 2.915874 1.251672 -1.392475 13 1 0 2.913949 -1.257720 -1.389922 14 1 0 1.209879 -2.441545 0.033360 15 6 0 -0.291885 0.704819 -1.099890 16 1 0 0.066307 1.346570 -1.908351 17 6 0 -0.292127 -0.705300 -1.099492 18 1 0 0.066265 -1.347515 -1.907489 19 6 0 -1.425401 -1.139631 -0.238242 20 6 0 -1.424886 1.139924 -0.238569 21 8 0 -1.885669 2.219009 0.097559 22 8 0 -1.886700 -2.218391 0.098014 23 8 0 -2.077234 0.000328 0.274141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522019 0.000000 3 C 2.518992 1.489746 0.000000 4 C 2.889201 2.494365 1.394373 0.000000 5 C 2.494355 2.889289 2.393948 1.396767 0.000000 6 C 1.489758 2.519073 2.710980 2.393923 1.394405 7 H 3.506851 2.206037 1.102239 2.172127 3.396804 8 H 2.179783 1.123996 2.154395 3.395548 3.838107 9 H 2.170203 1.126155 2.118109 2.975455 3.465806 10 H 1.126159 2.170146 3.258148 3.465613 2.975317 11 H 1.124021 2.179821 3.294627 3.838102 3.395610 12 H 3.983799 3.471544 2.172924 1.099496 2.171152 13 H 3.471564 3.983895 3.394804 2.171167 1.099499 14 H 2.206025 3.506877 3.801535 3.396852 2.172287 15 C 3.189744 2.833461 2.170383 2.635358 2.985789 16 H 4.056276 3.514337 2.423005 2.644213 3.279865 17 C 2.834002 3.190306 2.921156 2.985164 2.634732 18 H 3.515329 4.056553 3.629371 3.278065 2.642980 19 C 2.945433 3.485612 3.766480 4.181568 3.781264 20 C 3.483940 2.944945 2.829440 3.782367 4.181718 21 O 4.336076 3.471852 3.370222 4.525307 5.164436 22 O 3.473104 4.338463 4.836300 5.164005 4.523706 23 O 3.345636 3.346673 3.708303 4.537477 4.536830 6 7 8 9 10 6 C 0.000000 7 H 3.801562 0.000000 8 H 3.294600 2.489092 0.000000 9 H 3.258323 2.592696 1.800444 0.000000 10 H 2.118076 4.214468 2.902344 2.261094 0.000000 11 H 2.154431 4.169643 2.291785 2.902342 1.800475 12 H 3.394783 2.515893 4.313461 3.810248 4.493397 13 H 2.172973 4.310750 4.935312 4.493616 3.810153 14 H 1.102250 4.882672 4.169480 4.214658 2.592808 15 C 2.921148 2.560421 2.888469 3.887186 4.277629 16 H 3.630296 2.503288 3.658915 4.437563 5.078066 17 C 2.170275 3.666171 3.403021 4.278135 3.887611 18 H 2.423472 4.406692 4.423990 5.078220 4.438462 19 C 2.828208 4.456437 3.327284 4.572313 3.968056 20 C 3.765337 2.954422 2.415714 3.967750 4.570671 21 O 4.835012 3.108481 2.692067 4.298167 5.338450 22 O 3.368880 5.597396 4.175956 5.340924 4.299249 23 O 3.706625 4.104963 2.758855 4.389314 4.388189 11 12 13 14 15 11 H 0.000000 12 H 4.935306 0.000000 13 H 4.313539 2.509394 0.000000 14 H 2.488943 4.310832 2.516153 0.000000 15 C 3.402268 3.267166 3.770020 3.665946 0.000000 16 H 4.423411 2.897441 3.893605 4.407699 1.092591 17 C 2.889525 3.769197 3.266258 2.560063 1.410119 18 H 3.660883 3.891180 2.895728 2.504326 2.234404 19 C 2.416748 5.088934 4.491132 2.951855 2.330084 20 C 3.324759 4.492904 5.089185 4.454532 1.488248 21 O 4.172335 5.119644 6.110366 5.595293 2.503358 22 O 2.694558 6.109633 5.116940 3.105282 3.538865 23 O 2.757069 5.410601 5.409593 4.101930 2.360453 16 17 18 19 20 16 H 0.000000 17 C 2.234479 0.000000 18 H 2.694085 1.092586 0.000000 19 C 3.345990 1.488188 2.248259 0.000000 20 C 2.248228 2.330061 3.346069 2.279555 0.000000 21 O 2.931729 3.538911 4.533250 3.406622 1.220544 22 O 4.533066 2.503224 2.931645 1.220487 3.406588 23 O 3.342216 2.360378 3.342271 1.409585 1.409648 21 22 23 21 O 0.000000 22 O 4.437400 0.000000 23 O 2.233926 2.233839 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 0.965359 -0.759569 1.439672 2 6 0 0.966532 0.762449 1.438134 3 6 0 1.371791 1.355237 0.132871 4 6 0 2.307207 0.696573 -0.664271 5 6 0 2.306164 -0.700193 -0.662832 6 6 0 1.369643 -1.355741 0.135635 7 1 0 1.214095 2.441123 0.028395 8 1 0 -0.043984 1.148401 1.743529 9 1 0 1.693703 1.132253 2.214466 10 1 0 1.692073 -1.128839 2.216693 11 1 0 -0.045722 -1.143382 1.745982 12 1 0 2.915874 1.251672 -1.392475 13 1 0 2.913949 -1.257720 -1.389922 14 1 0 1.209879 -2.441545 0.033360 15 6 0 -0.291885 0.704819 -1.099890 16 1 0 0.066307 1.346570 -1.908351 17 6 0 -0.292127 -0.705300 -1.099492 18 1 0 0.066265 -1.347515 -1.907489 19 6 0 -1.425401 -1.139631 -0.238242 20 6 0 -1.424886 1.139924 -0.238569 21 8 0 -1.885669 2.219009 0.097559 22 8 0 -1.886700 -2.218391 0.098014 23 8 0 -2.077234 0.000328 0.274141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201454 0.8807961 0.6753852 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 470.5591532110 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) = -0.504197614471E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=1.37D-05 Max=1.44D-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= 9 RMS=4.78D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.48D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.49D-09 Max=1.02D-08 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 -1.45669 -1.44459 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19014 -1.18109 -0.97163 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58331 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45537 -0.45530 -0.44547 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151521 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080681 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149035 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148902 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080741 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 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 0.861920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897107 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897095 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892510 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 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 0.859922 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861870 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205217 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829369 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829380 19 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677315 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677327 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263247 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263250 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264514 Mulliken charges: 1 1 C -0.151521 2 C -0.151496 3 C -0.080681 4 C -0.149035 5 C -0.148902 6 C -0.080741 7 H 0.138080 8 H 0.107484 9 H 0.102893 10 H 0.102905 11 H 0.107490 12 H 0.140073 13 H 0.140078 14 H 0.138130 15 C -0.205217 16 H 0.170631 17 C -0.205137 18 H 0.170620 19 C 0.322685 20 C 0.322673 21 O -0.263247 22 O -0.263250 23 O -0.264514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058874 2 C 0.058881 3 C 0.057399 4 C -0.008962 5 C -0.008824 6 C 0.057389 15 C -0.034586 17 C -0.034517 19 C 0.322685 20 C 0.322673 21 O -0.263247 22 O -0.263250 23 O -0.264514 APT charges: 1 1 C -0.063214 2 C -0.063153 3 C -0.119208 4 C -0.157280 5 C -0.156913 6 C -0.119521 7 H 0.098320 8 H 0.057104 9 H 0.058140 10 H 0.058146 11 H 0.057104 12 H 0.140639 13 H 0.140651 14 H 0.098382 15 C -0.136245 16 H 0.094456 17 C -0.135949 18 H 0.094437 19 C 1.155046 20 C 1.155010 21 O -0.718158 22 O -0.718193 23 O -0.819621 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052036 2 C 0.052092 3 C -0.020888 4 C -0.016640 5 C -0.016262 6 C -0.021139 15 C -0.041789 17 C -0.041512 19 C 1.155046 20 C 1.155010 21 O -0.718158 22 O -0.718193 23 O -0.819621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2724 Y= -0.0015 Z= -1.7784 Tot= 5.5642 N-N= 4.705591532110D+02 E-N=-8.432694160514D+02 KE=-4.715054897576D+01 Exact polarizability: 112.814 0.001 122.734 -7.071 -0.016 70.260 Approx polarizability: 87.619 0.002 117.860 -8.108 -0.024 51.671 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 --- -812.3165 -3.1308 -1.2466 -0.7497 -0.0046 0.5165 Low frequencies --- 1.1415 60.7582 123.8158 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3339301 16.5405047 8.9871678 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 -- -812.3165 60.7581 123.8158 Red. masses -- 7.0434 4.4894 7.1624 Frc consts -- 2.7383 0.0098 0.0647 IR Inten -- 96.8331 0.5527 0.0418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 2 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 3 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 4 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 5 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 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 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 9 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 10 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 11 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 12 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 13 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 14 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 15 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 16 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 17 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 18 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 19 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 21 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 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 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.1788 167.4371 218.8528 Red. masses -- 8.3726 14.3765 4.4305 Frc consts -- 0.0956 0.2375 0.1250 IR Inten -- 4.1582 0.3610 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 2 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.09 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 4 6 0.10 0.00 -0.05 -0.05 0.00 0.03 0.08 0.09 0.07 5 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.06 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 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 9 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 10 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 11 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 12 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 13 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 14 1 0.18 -0.01 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 15 6 0.02 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 16 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 18 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 21 8 -0.30 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 234.7763 257.7165 359.4488 Red. masses -- 3.8326 1.9116 3.0036 Frc consts -- 0.1245 0.0748 0.2287 IR Inten -- 3.3464 0.1320 2.8164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 2 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 5 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 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 -0.15 0.01 -0.26 -0.27 -0.11 -0.28 0.20 0.00 0.24 9 1 -0.23 -0.01 -0.05 -0.41 0.21 0.14 0.33 0.01 -0.12 10 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 11 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 12 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 13 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 0.00 0.24 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 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 17 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.14 18 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.05 21 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 22 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 23 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6146 446.5688 500.8396 Red. masses -- 11.0244 7.0461 2.1243 Frc consts -- 0.9911 0.8279 0.3140 IR Inten -- 19.5803 0.0296 0.0479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 2 6 0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 3 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 4 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 5 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 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 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 9 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 10 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 11 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 12 1 0.15 0.00 0.14 -0.14 -0.04 -0.18 0.42 0.06 0.40 13 1 0.15 0.00 0.14 0.14 -0.04 0.18 -0.42 0.06 -0.40 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 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 17 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 18 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 19 6 -0.13 0.01 0.12 0.14 0.07 0.26 0.01 0.02 0.04 20 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 21 8 0.31 0.28 -0.25 -0.03 -0.01 0.15 -0.02 -0.01 0.03 22 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 23 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 554.9373 581.9356 601.5161 Red. masses -- 6.2296 5.5741 5.5638 Frc consts -- 1.1303 1.1122 1.1861 IR Inten -- 17.4706 0.4715 1.3412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 2 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 3 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 4 6 0.05 0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 5 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 6 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 -0.04 -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 0.03 -0.02 -0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 9 1 0.05 -0.05 -0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 10 1 -0.05 -0.05 0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 11 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 0.12 0.02 0.08 12 1 0.15 0.00 0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 13 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 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 1 -0.35 0.34 0.10 -0.04 0.03 0.00 0.03 0.00 0.04 17 6 0.19 0.14 -0.01 0.05 0.01 0.02 0.04 0.01 0.04 18 1 0.35 0.34 -0.10 0.04 0.03 0.00 0.03 0.00 0.04 19 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 0.09 0.00 0.09 20 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 21 8 0.18 0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 22 8 -0.18 0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 23 8 0.00 -0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 16 17 18 A A A Frequencies -- 674.2347 698.1181 734.5585 Red. masses -- 6.7845 12.1776 6.0696 Frc consts -- 1.8172 3.4968 1.9296 IR Inten -- 9.2656 0.8758 4.8236 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 0.06 0.01 -0.04 0.00 0.00 0.01 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 -0.05 -0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.05 0.01 0.03 0.01 0.00 0.00 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 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 9 1 -0.05 0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 10 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 11 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 12 1 0.07 -0.06 0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 13 1 0.06 0.06 0.07 0.02 -0.01 0.01 0.03 0.00 0.03 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 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 17 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 18 1 0.29 0.08 0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 19 6 -0.27 -0.03 -0.33 0.05 -0.39 0.05 0.09 -0.06 0.30 20 6 -0.27 0.03 -0.32 0.05 0.39 0.05 -0.09 -0.06 -0.30 21 8 0.05 0.05 0.08 -0.13 0.38 0.07 0.09 -0.11 0.02 22 8 0.05 -0.05 0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 23 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 771.5394 802.3731 819.7635 Red. masses -- 5.8266 1.1454 1.2142 Frc consts -- 2.0435 0.4345 0.4807 IR Inten -- 7.5698 72.0748 0.3930 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 2 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 4 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 5 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 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 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 9 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 10 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 11 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 12 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.05 13 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.05 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 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 17 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 18 1 0.23 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 19 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 20 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 21 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5839 892.0198 971.1265 Red. masses -- 1.5089 1.1532 1.4863 Frc consts -- 0.6847 0.5406 0.8259 IR Inten -- 1.2834 13.6334 1.0199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 2 6 0.03 0.02 0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 3 6 0.03 -0.08 0.01 0.01 0.02 0.01 0.01 0.05 0.01 4 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 5 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 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 -0.18 0.01 -0.15 8 1 -0.03 0.03 -0.11 0.04 0.08 0.07 0.02 -0.02 0.05 9 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 0.11 0.00 -0.18 10 1 0.14 0.03 -0.19 0.06 0.08 -0.02 -0.11 0.00 0.18 11 1 0.03 0.03 0.11 0.03 -0.08 0.07 -0.02 -0.02 -0.05 12 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 13 1 0.05 0.01 0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 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 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 0.41 0.16 0.32 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 18 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 -0.41 0.16 -0.32 19 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 20 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 21 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.8071 984.8993 996.8721 Red. masses -- 1.3220 1.4599 2.0528 Frc consts -- 0.7432 0.8344 1.2019 IR Inten -- 0.0550 2.7342 0.1069 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 2 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 3 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 4 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 5 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 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 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 9 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 10 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 11 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 12 1 -0.20 0.00 -0.13 0.41 0.04 0.39 0.01 -0.11 0.11 13 1 -0.20 0.00 -0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 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 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 17 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 18 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 19 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 20 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 21 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1389 1063.9399 1069.0174 Red. masses -- 1.6381 2.0724 2.1176 Frc consts -- 1.0827 1.3822 1.4258 IR Inten -- 0.0585 1.9101 18.9794 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 2 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 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 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 5 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 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 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 8 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 9 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.04 0.02 10 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 11 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 12 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 13 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -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 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 17 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 18 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 19 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 20 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 21 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 31 32 33 A A A Frequencies -- 1095.9838 1099.5483 1101.8553 Red. masses -- 1.1751 5.1047 1.6993 Frc consts -- 0.8316 3.6362 1.2155 IR Inten -- 3.1967 2.8691 9.3656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 2 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 3 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 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 -0.15 0.00 0.09 0.15 0.11 -0.02 8 1 0.02 0.03 -0.03 0.01 0.01 -0.01 -0.07 -0.26 0.12 9 1 -0.01 -0.11 0.05 0.00 -0.10 0.04 -0.12 -0.17 0.27 10 1 -0.01 0.11 0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 11 1 0.02 -0.03 -0.03 0.01 0.00 0.00 0.07 -0.26 -0.12 12 1 0.01 0.00 0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 13 1 0.01 0.00 0.01 0.02 -0.02 0.01 -0.15 -0.36 0.20 14 1 -0.13 0.01 0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 15 6 0.05 0.03 -0.03 0.23 0.01 -0.19 -0.03 -0.02 -0.01 16 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 0.12 0.09 0.14 17 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 18 1 -0.32 -0.56 0.22 0.37 0.23 -0.33 -0.11 0.09 -0.14 19 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 21 8 -0.01 0.03 0.01 -0.06 0.13 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 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1160.6320 1167.5046 1182.3768 Red. masses -- 1.1603 1.1564 1.2251 Frc consts -- 0.9209 0.9287 1.0091 IR Inten -- 1.3453 3.2212 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 2 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 4 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 5 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 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 -0.38 8 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 9 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 10 1 -0.09 0.38 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 11 1 0.09 -0.35 -0.29 0.07 -0.41 -0.08 -0.02 0.08 -0.01 12 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 13 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 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 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1198.7483 1203.1084 1208.3397 Red. masses -- 1.4700 1.5010 2.0425 Frc consts -- 1.2446 1.2801 1.7571 IR Inten -- 90.8813 0.8597 163.9484 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 2 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -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 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 5 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 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 0.21 0.25 -0.02 -0.42 8 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 9 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 10 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 11 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 12 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 13 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 14 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -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 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 17 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 18 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 19 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 20 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 21 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 40 41 42 A A A Frequencies -- 1242.7812 1303.9526 1335.8982 Red. masses -- 1.1071 2.6339 1.3207 Frc consts -- 1.0075 2.6386 1.3887 IR Inten -- 3.2014 0.0543 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 2 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 3 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 5 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 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 0.06 0.40 -0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 9 1 0.07 0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 10 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 11 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 12 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 13 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 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 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 17 6 0.01 0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 18 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 19 6 0.00 0.00 0.00 -0.07 0.03 0.05 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 8 0.00 0.00 0.00 0.02 -0.05 -0.02 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 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5640 1401.5165 1409.5457 Red. masses -- 8.1491 1.1166 3.4992 Frc consts -- 9.2975 1.2922 4.0962 IR Inten -- 220.4731 5.3812 1.5429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 -0.03 0.29 0.12 2 6 0.00 0.02 0.01 0.01 -0.06 -0.03 -0.03 -0.29 0.12 3 6 -0.01 0.00 0.01 0.00 0.02 -0.02 -0.01 0.09 -0.04 4 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 -0.01 5 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.01 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 -0.06 -0.04 -0.12 0.23 0.24 0.39 0.05 0.27 -0.28 9 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 0.08 0.18 -0.19 10 1 0.11 0.08 -0.05 0.35 0.25 -0.19 0.08 -0.18 -0.19 11 1 -0.06 0.04 -0.13 -0.23 0.24 -0.40 0.05 -0.27 -0.27 12 1 0.00 0.00 -0.02 -0.03 0.06 0.02 -0.04 0.11 -0.01 13 1 0.00 0.00 -0.02 0.03 0.06 -0.02 -0.04 -0.11 -0.01 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 1 -0.23 0.25 0.20 0.00 0.01 0.00 0.01 0.01 0.02 17 6 -0.12 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.25 0.20 0.00 0.01 0.00 0.01 -0.01 0.02 19 6 0.33 -0.22 -0.26 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 8 -0.02 -0.03 0.01 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 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1821 1442.4080 1470.7030 Red. masses -- 1.1218 2.2881 6.0522 Frc consts -- 1.3237 2.8048 7.7129 IR Inten -- 3.2116 2.8786 95.5605 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 2 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -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 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 5 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -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 -0.02 -0.13 0.01 -0.11 8 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 9 1 -0.35 0.26 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 10 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 11 1 0.23 -0.23 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 12 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 13 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 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 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 18 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1393 1665.6617 1691.7377 Red. masses -- 4.5789 9.5861 8.3911 Frc consts -- 6.4326 15.6699 14.1492 IR Inten -- 1.9095 14.3332 17.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 0.01 0.08 2 6 0.03 0.03 -0.08 0.00 0.02 0.03 0.03 0.01 -0.08 3 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 -0.26 0.13 0.31 4 6 0.09 0.23 -0.08 -0.14 0.44 0.12 0.25 -0.19 -0.23 5 6 0.09 -0.24 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 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 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 9 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 10 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 11 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 12 1 0.26 -0.16 -0.23 0.08 0.02 0.00 -0.02 0.31 -0.03 13 1 0.26 0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 0.03 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 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 -0.01 0.00 0.00 17 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 18 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 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 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 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 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.7361 2176.1162 2980.8053 Red. masses -- 13.1567 12.8711 1.0869 Frc consts -- 34.1439 35.9112 5.6901 IR Inten -- 632.3020 202.3714 0.0433 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 0.06 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 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 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 9 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 10 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 11 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 12 1 0.00 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 0.01 -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 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 19 6 0.26 0.49 -0.19 0.23 0.53 -0.17 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 8 0.15 -0.34 -0.11 -0.13 0.31 0.10 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 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4852 3072.0019 3073.2422 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8141 5.8265 5.8522 IR Inten -- 17.0984 11.6926 4.7195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 2 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 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 0.38 -0.16 -0.14 0.48 -0.17 -0.13 0.52 -0.18 -0.14 9 1 0.34 0.19 0.39 -0.28 -0.13 -0.28 -0.32 -0.14 -0.32 10 1 0.34 -0.19 0.39 -0.31 0.14 -0.31 0.29 -0.13 0.29 11 1 0.38 0.16 -0.14 0.53 0.19 -0.14 -0.47 -0.17 0.13 12 1 0.00 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 0.00 -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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 8 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 -- 3165.2343 3166.4021 3186.5894 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4455 IR Inten -- 57.5581 4.7535 32.5963 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 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.03 -0.04 5 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 6 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 7 1 -0.10 0.66 -0.07 -0.11 0.70 -0.07 0.02 -0.11 0.01 8 1 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 13 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 0.39 -0.35 -0.46 14 1 0.11 0.71 0.07 -0.10 -0.66 -0.06 -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 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 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 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 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 8 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 -- 3196.7910 3224.4227 3230.5174 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5409 6.6193 6.6844 IR Inten -- 59.2124 46.3380 82.8030 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.04 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 -0.02 0.00 0.00 -0.02 0.00 8 1 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 13 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 -0.02 -0.14 -0.01 0.00 -0.01 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 1 -0.01 -0.02 0.02 -0.24 -0.42 0.52 -0.23 -0.41 0.52 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 18 1 -0.01 0.02 0.02 0.24 -0.41 -0.52 -0.24 0.42 0.52 19 6 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 8 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 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 -- 1479.119782048.988752672.16580 X 1.00000 0.00003 -0.00255 Y -0.00003 1.00000 0.00003 Z 0.00255 -0.00003 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) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22015 0.88080 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.8 (Joules/Mol) 116.27839 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.42 178.14 200.25 240.90 314.88 (Kelvin) 337.79 370.80 517.17 562.01 642.51 720.60 798.43 837.27 865.45 970.07 1004.44 1056.86 1110.07 1154.43 1179.46 1262.65 1283.42 1397.23 1405.41 1417.05 1434.27 1523.86 1530.77 1538.08 1576.87 1582.00 1585.32 1669.89 1679.78 1701.17 1724.73 1731.00 1738.53 1788.08 1876.09 1922.06 2002.15 2016.47 2028.02 2036.13 2075.30 2116.01 2221.67 2396.51 2434.03 3019.61 3130.94 4288.71 4321.34 4419.92 4421.70 4554.06 4555.74 4584.79 4599.46 4639.22 4647.99 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195303 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.312 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.280 26.402 Vibration 1 0.597 1.973 4.432 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.969 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 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 0.165355D-68 -68.781582 -158.375446 Total V=0 0.282468D+17 16.450970 37.879757 Vib (Bot) 0.173801D-82 -82.759948 -190.561822 Vib (Bot) 1 0.339847D+01 0.531283 1.223324 Vib (Bot) 2 0.164902D+01 0.217225 0.500178 Vib (Bot) 3 0.146129D+01 0.164737 0.379320 Vib (Bot) 4 0.120459D+01 0.080840 0.186140 Vib (Bot) 5 0.904255D+00 -0.043709 -0.100644 Vib (Bot) 6 0.837151D+00 -0.077196 -0.177750 Vib (Bot) 7 0.754508D+00 -0.122336 -0.281690 Vib (Bot) 8 0.510109D+00 -0.292337 -0.673132 Vib (Bot) 9 0.459410D+00 -0.337800 -0.777813 Vib (Bot) 10 0.385078D+00 -0.414451 -0.954309 Vib (Bot) 11 0.327911D+00 -0.484245 -1.115014 Vib (Bot) 12 0.281451D+00 -0.550597 -1.267796 Vib (Bot) 13 0.261346D+00 -0.582784 -1.341909 Vib (Bot) 14 0.247852D+00 -0.605808 -1.394924 Vib (V=0) 0.296896D+03 2.472604 5.693382 Vib (V=0) 1 0.393505D+01 0.594950 1.369924 Vib (V=0) 2 0.222315D+01 0.346969 0.798926 Vib (V=0) 3 0.204446D+01 0.310580 0.715136 Vib (V=0) 4 0.180424D+01 0.256294 0.590139 Vib (V=0) 5 0.153328D+01 0.185623 0.427412 Vib (V=0) 6 0.147510D+01 0.168822 0.388727 Vib (V=0) 7 0.140514D+01 0.147720 0.340138 Vib (V=0) 8 0.121429D+01 0.084323 0.194160 Vib (V=0) 9 0.117901D+01 0.071518 0.164677 Vib (V=0) 10 0.113110D+01 0.053500 0.123189 Vib (V=0) 11 0.109793D+01 0.040576 0.093430 Vib (V=0) 12 0.107377D+01 0.030912 0.071178 Vib (V=0) 13 0.106418D+01 0.027016 0.062207 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101871D+07 6.008050 13.834045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003931 -0.000039968 0.000008185 2 6 0.000001670 0.000025960 -0.000003756 3 6 0.000008499 0.000006463 0.000006120 4 6 0.000002197 -0.000016962 -0.000014264 5 6 -0.000020404 0.000004475 -0.000005031 6 6 0.000019124 0.000009334 -0.000018973 7 1 -0.000016121 0.000004871 -0.000003235 8 1 -0.000009879 0.000011813 0.000017099 9 1 0.000004548 0.000003505 0.000004785 10 1 0.000000955 -0.000009765 0.000004741 11 1 -0.000002539 -0.000000866 -0.000001034 12 1 0.000004362 -0.000005176 0.000008153 13 1 0.000003208 0.000005312 0.000012940 14 1 0.000006087 -0.000000431 -0.000003803 15 6 -0.000012086 0.000017475 0.000015609 16 1 -0.000009947 -0.000014686 -0.000002876 17 6 -0.000004676 0.000007311 0.000003110 18 1 -0.000012685 0.000004399 -0.000001700 19 6 0.000041245 0.000041626 -0.000025566 20 6 0.000004603 0.000024911 -0.000003261 21 8 0.000016427 -0.000014641 -0.000009887 22 8 -0.000031804 -0.000113437 0.000032815 23 8 0.000011145 0.000048479 -0.000020174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113437 RMS 0.000020891 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 --- -0.26650 0.00078 0.00389 0.00625 0.00645 Eigenvalues --- 0.00877 0.00978 0.01221 0.01637 0.01720 Eigenvalues --- 0.02926 0.02955 0.03820 0.03900 0.04342 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 0.11250 0.11659 0.13011 Eigenvalues --- 0.15511 0.16255 0.17434 0.19882 0.21676 Eigenvalues --- 0.22597 0.23140 0.25827 0.26354 0.26863 Eigenvalues --- 0.29256 0.33934 0.43696 0.44670 0.56174 Eigenvalues --- 0.63881 0.64265 0.70755 0.76685 0.76884 Eigenvalues --- 0.77087 0.82315 0.86449 0.93680 0.94764 Eigenvalues --- 0.95462 0.95748 1.09586 1.23922 1.34385 Eigenvalues --- 1.35644 2.24322 2.38365 Eigenvalue 1 is -2.67D-01 should be greater than 0.000000 Eigenvector: X3 X6 X15 X17 Z17 1 0.40380 0.40349 -0.35031 -0.34999 -0.32570 Z15 Z6 Z3 Y17 Y15 1 -0.32533 0.19249 0.19215 0.16082 -0.16082 Angle between quadratic step and forces= 83.60 degrees. Linear search not attempted -- first point. TrRot= 0.000033 0.000262 0.000053 0.596806 0.000053 -0.596885 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82426 0.00000 0.00000 0.00040 0.00044 1.82470 Y1 -1.43538 -0.00004 0.00000 -0.00139 -0.00119 -1.43657 Z1 2.72059 0.00001 0.00000 -0.00042 -0.00040 2.72018 X2 1.82648 0.00000 0.00000 -0.00069 -0.00042 1.82606 Y2 1.44082 0.00003 0.00000 -0.00127 -0.00107 1.43975 Z2 2.71768 0.00000 0.00000 0.00044 0.00037 2.71805 X3 2.59231 0.00001 0.00000 -0.00116 -0.00091 2.59140 Y3 2.56103 0.00001 0.00000 -0.00017 -0.00011 2.56092 Z3 0.25109 0.00001 0.00000 0.00075 0.00062 0.25171 X4 4.35999 0.00000 0.00000 -0.00057 -0.00049 4.35950 Y4 1.31633 -0.00002 0.00000 0.00098 0.00086 1.31719 Z4 -1.25529 -0.00001 0.00000 0.00048 0.00030 -1.25499 X5 4.35802 -0.00002 0.00000 0.00037 0.00024 4.35826 Y5 -1.32317 0.00000 0.00000 0.00099 0.00088 -1.32230 Z5 -1.25257 -0.00001 0.00000 -0.00036 -0.00046 -1.25303 X6 2.58825 0.00002 0.00000 0.00089 0.00073 2.58898 Y6 -2.56198 0.00001 0.00000 -0.00021 -0.00014 -2.56212 Z6 0.25631 -0.00002 0.00000 -0.00082 -0.00080 0.25551 X7 2.29431 -0.00002 0.00000 -0.00250 -0.00211 2.29220 Y7 4.61305 0.00000 0.00000 -0.00031 -0.00022 4.61283 Z7 0.05366 0.00000 0.00000 0.00121 0.00103 0.05469 X8 -0.08312 -0.00001 0.00000 -0.00089 -0.00055 -0.08366 Y8 2.17016 0.00001 0.00000 -0.00208 -0.00172 2.16845 Z8 3.29479 0.00002 0.00000 0.00093 0.00093 3.29572 X9 3.20063 0.00000 0.00000 -0.00078 -0.00039 3.20024 Y9 2.13965 0.00000 0.00000 -0.00124 -0.00111 2.13854 Z9 4.18473 0.00000 0.00000 0.00054 0.00039 4.18513 X10 3.19755 0.00000 0.00000 0.00063 0.00068 3.19823 Y10 -2.13320 -0.00001 0.00000 -0.00141 -0.00127 -2.13447 Z10 4.18894 0.00000 0.00000 -0.00062 -0.00064 4.18830 X11 -0.08640 0.00000 0.00000 0.00069 0.00070 -0.08570 Y11 -2.16068 0.00000 0.00000 -0.00229 -0.00193 -2.16260 Z11 3.29943 0.00000 0.00000 -0.00061 -0.00049 3.29894 X12 5.51020 0.00000 0.00000 -0.00065 -0.00055 5.50966 Y12 2.36532 -0.00001 0.00000 0.00180 0.00156 2.36687 Z12 -2.63140 0.00001 0.00000 0.00106 0.00080 -2.63059 X13 5.50657 0.00000 0.00000 0.00112 0.00085 5.50742 Y13 -2.37675 0.00001 0.00000 0.00189 0.00164 -2.37510 Z13 -2.62657 0.00001 0.00000 -0.00038 -0.00050 -2.62707 X14 2.28634 0.00001 0.00000 0.00183 0.00151 2.28785 Y14 -4.61385 0.00000 0.00000 -0.00027 -0.00019 -4.61404 Z14 0.06304 0.00000 0.00000 -0.00159 -0.00150 0.06154 X15 -0.55158 -0.00001 0.00000 0.00018 0.00022 -0.55136 Y15 1.33191 0.00002 0.00000 -0.00064 -0.00040 1.33152 Z15 -2.07849 0.00002 0.00000 -0.00082 -0.00078 -2.07927 X16 0.12530 -0.00001 0.00000 0.00065 0.00072 0.12602 Y16 2.54465 -0.00001 0.00000 -0.00171 -0.00157 2.54308 Z16 -3.60626 0.00000 0.00000 -0.00142 -0.00145 -3.60771 X17 -0.55204 0.00000 0.00000 -0.00042 -0.00058 -0.55262 Y17 -1.33282 0.00001 0.00000 -0.00063 -0.00039 -1.33321 Z17 -2.07774 0.00000 0.00000 0.00033 0.00045 -2.07729 X18 0.12522 -0.00001 0.00000 -0.00128 -0.00161 0.12362 Y18 -2.54643 0.00000 0.00000 -0.00140 -0.00125 -2.54769 Z18 -3.60463 0.00000 0.00000 0.00058 0.00070 -3.60393 X19 -2.69362 0.00004 0.00000 -0.00022 -0.00038 -2.69399 Y19 -2.15359 0.00004 0.00000 0.00056 0.00102 -2.15257 Z19 -0.45021 -0.00003 0.00000 0.00120 0.00143 -0.44878 X20 -2.69264 0.00000 0.00000 0.00050 0.00068 -2.69196 Y20 2.15414 0.00002 0.00000 0.00072 0.00117 2.15532 Z20 -0.45083 0.00000 0.00000 -0.00126 -0.00115 -0.45198 X21 -3.56340 0.00002 0.00000 0.00119 0.00156 -3.56184 Y21 4.19332 -0.00001 0.00000 0.00128 0.00183 4.19515 Z21 0.18436 -0.00001 0.00000 -0.00219 -0.00210 0.18226 X22 -3.56535 -0.00003 0.00000 -0.00016 -0.00044 -3.56579 Y22 -4.19215 -0.00011 0.00000 0.00098 0.00152 -4.19063 Z22 0.18522 0.00003 0.00000 0.00295 0.00328 0.18850 X23 -3.92540 0.00001 0.00000 0.00003 0.00008 -3.92532 Y23 0.00062 0.00005 0.00000 0.00147 0.00206 0.00268 Z23 0.51805 -0.00002 0.00000 -0.00026 -0.00003 0.51802 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003284 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-9.004109D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RAM1|ZDO|C10H10O3|JC6613|21-Oct-20 15|0||# freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.965359,-0.759569,1.439672|C,0.966532,0.762449,1.438 134|C,1.371791,1.355237,0.132871|C,2.307207,0.696573,-0.664271|C,2.306 164,-0.700193,-0.662832|C,1.369643,-1.355741,0.135635|H,1.214095,2.441 123,0.028395|H,-0.043984,1.148401,1.743529|H,1.693703,1.132253,2.21446 6|H,1.692073,-1.128839,2.216693|H,-0.045722,-1.143382,1.745982|H,2.915 874,1.251672,-1.392475|H,2.913949,-1.25772,-1.389922|H,1.209879,-2.441 545,0.03336|C,-0.291885,0.704819,-1.09989|H,0.066307,1.34657,-1.908351 |C,-0.292127,-0.7053,-1.099492|H,0.066265,-1.347515,-1.907489|C,-1.425 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CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 12:41:14 2015.