Entering Link 1 = C:\G03W\l1.exe PID= 3916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 25-Mar-2011 ****************************************** %chk=D:\CompLab\Mod3\DielsAlder\substituted\exotransitionfreqcalc.chk ----------------------------- # freq ram1 geom=connectivity ----------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/10=4,30=1/3; 99//99; ---------------------------- freq calc for exo transition ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.307 0.69691 -0.66374 H 2.91581 1.25233 -1.39156 C 1.37157 1.35524 0.13369 H 1.21342 2.44107 0.02954 C 2.30588 -0.69984 -0.66305 H 2.91378 -1.257 -1.39029 C 1.36922 -1.35576 0.13495 H 1.20961 -2.44153 0.03218 C 0.96603 0.76184 1.43849 H 1.69279 1.13157 2.21522 H -0.04469 1.14749 1.74367 C 0.9652 -0.76025 1.43939 H 1.69229 -1.12979 2.21594 H -0.04567 -1.14433 1.74606 C -0.29194 0.70475 -1.10032 C -0.29231 -0.70537 -1.09997 H 0.0652 -1.34735 -1.90851 H 0.06666 1.34641 -1.9086 O -2.07703 0.00055 0.27386 C -1.4245 1.14008 -0.23884 C -1.42524 -1.13952 -0.23836 O -1.88481 2.21917 0.09785 O -1.88624 -2.21816 0.09866 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 2.307004 0.696912 -0.663735 2 1 0 2.915814 1.252326 -1.391556 3 6 0 1.371572 1.355240 0.133694 4 1 0 1.213416 2.441071 0.029539 5 6 0 2.305884 -0.699838 -0.663053 6 1 0 2.913783 -1.257003 -1.390288 7 6 0 1.369220 -1.355757 0.134953 8 1 0 1.209605 -2.441533 0.032179 9 6 0 0.966031 0.761844 1.438487 10 1 0 1.692791 1.131572 2.215223 11 1 0 -0.044693 1.147490 1.743671 12 6 0 0.965199 -0.760249 1.439386 13 1 0 1.692291 -1.129786 2.215944 14 1 0 -0.045674 -1.144327 1.746063 15 6 0 -0.291942 0.704748 -1.100324 16 6 0 -0.292313 -0.705365 -1.099969 17 1 0 0.065197 -1.347352 -1.908509 18 1 0 0.066655 1.346408 -1.908602 19 8 0 -2.077031 0.000553 0.273857 20 6 0 -1.424500 1.140081 -0.238844 21 6 0 -1.425242 -1.139521 -0.238355 22 8 0 -1.884812 2.219173 0.097849 23 8 0 -1.886239 -2.218155 0.098655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099481 0.000000 3 C 1.394389 2.172939 0.000000 4 H 2.172246 2.516105 1.102221 0.000000 5 C 1.396751 2.171100 2.393970 3.396834 0.000000 6 H 2.171139 2.509330 3.394812 4.310790 1.099475 7 C 2.393907 3.394743 2.710998 3.801485 1.394411 8 H 3.396825 4.310773 3.801582 4.882606 2.172252 9 C 2.494346 3.471508 1.489653 2.205932 2.889324 10 H 2.975666 3.810410 2.118011 2.592644 3.466182 11 H 3.395453 4.313379 2.154296 2.488863 3.837988 12 C 2.889096 3.983665 2.518981 3.506812 2.494261 13 H 3.465148 4.492830 3.257910 4.214345 2.974891 14 H 3.838278 4.935485 3.294868 4.169753 3.395767 15 C 2.635373 3.267163 2.170995 2.560764 2.985426 16 C 2.985487 3.769570 2.921734 3.666479 2.634683 17 H 3.279356 3.892503 3.630594 4.407560 2.644071 18 H 2.643994 2.897222 2.423605 2.503945 3.279125 19 O 4.536933 5.410087 3.707787 4.104005 4.536330 20 C 3.781673 4.492179 2.828974 2.953507 4.181031 21 C 4.181279 5.088769 3.766221 4.455886 3.780872 22 O 4.524225 5.118509 3.369229 3.106915 5.163480 23 O 5.163540 6.109393 4.835671 5.596519 4.523205 6 7 8 9 10 6 H 0.000000 7 C 2.172967 0.000000 8 H 2.516097 1.102247 0.000000 9 C 3.983899 2.519126 3.506944 0.000000 10 H 4.493976 3.258685 4.215000 1.126143 0.000000 11 H 4.935166 3.294445 4.169359 1.124021 1.800407 12 C 3.471426 1.489768 2.206056 1.522093 2.170323 13 H 3.809611 2.118009 2.592778 2.170290 2.261358 14 H 4.313674 2.154600 2.489150 2.179825 2.902083 15 C 3.769512 2.920796 3.665555 2.833958 3.887698 16 C 3.266136 2.169962 2.559648 3.190594 4.278490 17 H 2.896750 2.424105 2.504630 4.057412 5.079300 18 H 3.892626 3.629668 4.406979 3.514768 4.438063 19 O 5.409164 3.706146 4.101727 3.346065 4.388583 20 C 5.088471 3.764811 4.454203 2.944680 3.967369 21 C 4.490867 2.827567 2.951414 3.484993 4.571656 22 O 6.109408 4.834276 5.594811 3.471084 4.297138 23 O 5.116735 3.367946 3.104604 4.337164 5.339474 11 12 13 14 15 11 H 0.000000 12 C 2.179894 0.000000 13 H 2.902782 1.126172 0.000000 14 H 2.291818 1.124024 1.800423 0.000000 15 C 2.888851 3.190101 4.277888 3.403182 0.000000 16 C 3.403039 2.834197 3.887681 2.890228 1.410113 17 H 4.424334 3.516119 4.439131 3.661886 2.234239 18 H 3.659380 4.056403 5.078002 4.424133 1.092535 19 O 2.757937 3.345511 4.388298 2.757635 2.360256 20 C 2.415427 3.484017 4.570850 3.325588 1.488069 21 C 3.326374 2.944974 3.967706 2.416846 2.329954 22 O 2.691333 4.335809 5.338307 4.172789 2.503265 23 O 4.174319 3.471851 4.298062 2.693462 3.538742 16 17 18 19 20 16 C 0.000000 17 H 1.092565 0.000000 18 H 2.234394 2.693760 0.000000 19 O 2.360283 3.341962 3.342131 0.000000 20 C 2.330033 3.345789 2.248156 1.409675 0.000000 21 C 1.488085 2.248114 3.345942 1.409595 2.279602 22 O 3.538890 4.533002 2.931857 2.233876 1.220528 23 O 2.503165 2.931741 4.533099 2.233778 3.406590 21 22 23 21 C 0.000000 22 O 3.406620 0.000000 23 O 1.220469 4.437328 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.307004 0.696913 -0.663735 2 1 0 2.915813 1.252327 -1.391556 3 6 0 1.371571 1.355240 0.133694 4 1 0 1.213415 2.441071 0.029539 5 6 0 2.305884 -0.699837 -0.663053 6 1 0 2.913783 -1.257002 -1.390288 7 6 0 1.369220 -1.355757 0.134953 8 1 0 1.209606 -2.441533 0.032179 9 6 0 0.966031 0.761844 1.438487 10 1 0 1.692791 1.131573 2.215223 11 1 0 -0.044693 1.147490 1.743671 12 6 0 0.965199 -0.760249 1.439386 13 1 0 1.692291 -1.129785 2.215944 14 1 0 -0.045674 -1.144327 1.746063 15 6 0 -0.291942 0.704748 -1.100324 16 6 0 -0.292313 -0.705365 -1.099969 17 1 0 0.065197 -1.347352 -1.908509 18 1 0 0.066654 1.346408 -1.908602 19 8 0 -2.077031 0.000552 0.273857 20 6 0 -1.424500 1.140080 -0.238844 21 6 0 -1.425242 -1.139522 -0.238355 22 8 0 -1.884813 2.219172 0.097849 23 8 0 -1.886238 -2.218156 0.098655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200700 0.8810267 0.6755492 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7473450162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 24.914710 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.842D-01 DiagD=T ESCF= 0.775435 Diff=-0.241D+02 RMSDP= 0.813D-02. It= 3 PL= 0.367D-01 DiagD=F ESCF= -1.081014 Diff=-0.186D+01 RMSDP= 0.449D-02. It= 4 PL= 0.739D-02 DiagD=F ESCF= -1.494545 Diff=-0.414D+00 RMSDP= 0.778D-03. It= 5 PL= 0.245D-02 DiagD=F ESCF= -1.369390 Diff= 0.125D+00 RMSDP= 0.377D-03. It= 6 PL= 0.153D-02 DiagD=F ESCF= -1.372093 Diff=-0.270D-02 RMSDP= 0.457D-03. It= 7 PL= 0.372D-03 DiagD=F ESCF= -1.374694 Diff=-0.260D-02 RMSDP= 0.122D-03. It= 8 PL= 0.239D-03 DiagD=F ESCF= -1.373934 Diff= 0.760D-03 RMSDP= 0.908D-04. 3-point extrapolation. It= 9 PL= 0.165D-03 DiagD=F ESCF= -1.374062 Diff=-0.128D-03 RMSDP= 0.203D-03. It= 10 PL= 0.557D-03 DiagD=F ESCF= -1.374144 Diff=-0.818D-04 RMSDP= 0.107D-03. It= 11 PL= 0.153D-03 DiagD=F ESCF= -1.373987 Diff= 0.157D-03 RMSDP= 0.824D-04. It= 12 PL= 0.134D-03 DiagD=F ESCF= -1.374092 Diff=-0.105D-03 RMSDP= 0.254D-03. It= 13 PL= 0.317D-04 DiagD=F ESCF= -1.374665 Diff=-0.573D-03 RMSDP= 0.471D-05. It= 14 PL= 0.404D-04 DiagD=F ESCF= -1.374234 Diff= 0.431D-03 RMSDP= 0.338D-05. It= 15 PL= 0.121D-04 DiagD=F ESCF= -1.374234 Diff=-0.177D-06 RMSDP= 0.165D-05. It= 16 PL= 0.332D-05 DiagD=F ESCF= -1.374234 Diff=-0.431D-07 RMSDP= 0.456D-06. It= 17 PL= 0.190D-05 DiagD=F ESCF= -1.374234 Diff= 0.535D-08 RMSDP= 0.275D-06. It= 18 PL= 0.112D-05 DiagD=F ESCF= -1.374234 Diff=-0.138D-08 RMSDP= 0.447D-06. It= 19 PL= 0.374D-06 DiagD=F ESCF= -1.374234 Diff=-0.233D-08 RMSDP= 0.609D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 65 J= 58 Difference= 1.6150009852D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.1598993005D-04 Energy= -0.050503151486 NIter= 20. Dipole moment= 2.074118 -0.000926 -0.700325 ********************************************************************** 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 -- -1.55592 -1.45664 -1.44462 -1.36900 -1.23234 Alpha occ. eigenvalues -- -1.19005 -1.18102 -0.97167 -0.89237 -0.86948 Alpha occ. eigenvalues -- -0.83217 -0.81026 -0.67969 -0.66429 -0.65440 Alpha occ. eigenvalues -- -0.64682 -0.63206 -0.59051 -0.58326 -0.57026 Alpha occ. eigenvalues -- -0.55536 -0.54828 -0.54273 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45534 -0.45525 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04044 -0.02012 0.03387 0.05261 0.06309 Alpha virt. eigenvalues -- 0.06705 0.09317 0.10608 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18170 0.19088 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149047 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859931 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080590 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148848 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859926 7 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080747 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151567 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897078 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892467 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151560 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892458 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205485 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.204986 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829403 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829361 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264595 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677305 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677342 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263235 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263210 Mulliken atomic charges: 1 1 C -0.149047 2 H 0.140069 3 C -0.080590 4 H 0.138113 5 C -0.148848 6 H 0.140074 7 C -0.080747 8 H 0.138127 9 C -0.151567 10 H 0.102922 11 H 0.107533 12 C -0.151560 13 H 0.102900 14 H 0.107542 15 C -0.205485 16 C -0.204986 17 H 0.170597 18 H 0.170639 19 O -0.264595 20 C 0.322695 21 C 0.322658 22 O -0.263235 23 O -0.263210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008978 2 H 0.000000 3 C 0.057523 4 H 0.000000 5 C -0.008775 6 H 0.000000 7 C 0.057380 8 H 0.000000 9 C 0.058888 10 H 0.000000 11 H 0.000000 12 C 0.058882 13 H 0.000000 14 H 0.000000 15 C -0.034846 16 C -0.034389 17 H 0.000000 18 H 0.000000 19 O -0.264595 20 C 0.322695 21 C 0.322658 22 O -0.263235 23 O -0.263210 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.157535 2 H 0.140648 3 C -0.118489 4 H 0.098309 5 C -0.156723 6 H 0.140669 7 C -0.119710 8 H 0.098436 9 C -0.063378 10 H 0.058213 11 H 0.057210 12 C -0.063191 13 H 0.058149 14 H 0.057229 15 C -0.137101 16 C -0.135416 17 H 0.094459 18 H 0.094573 19 O -0.819709 20 C 1.155209 21 C 1.154687 22 O -0.718058 23 O -0.717995 Sum of APT charges= 0.00048 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016887 2 H 0.000000 3 C -0.020180 4 H 0.000000 5 C -0.016055 6 H 0.000000 7 C -0.021275 8 H 0.000000 9 C 0.052045 10 H 0.000000 11 H 0.000000 12 C 0.052187 13 H 0.000000 14 H 0.000000 15 C -0.042528 16 C -0.040957 17 H 0.000000 18 H 0.000000 19 O -0.819709 20 C 1.155209 21 C 1.154687 22 O -0.718058 23 O -0.717995 Sum of APT charges= 0.00048 Full mass-weighted force constant matrix: Low frequencies --- -811.3166 -5.6945 -5.1676 -2.8664 0.0412 0.0790 Low frequencies --- 0.0893 60.5850 123.7548 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3302069 16.5772350 8.9904633 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 -- -811.3166 60.5849 123.7547 Red. masses -- 7.0404 4.4868 7.1668 Frc consts -- 2.7304 0.0097 0.0647 IR Inten -- 96.5523 0.5540 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 3 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 4 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 5 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 6 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 7 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 8 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 9 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 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 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 13 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 16 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 18 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 19 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 21 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.1474 167.2085 219.1012 Red. masses -- 8.3659 14.4012 4.4251 Frc consts -- 0.0954 0.2372 0.1252 IR Inten -- 4.1463 0.3647 0.2169 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 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 4 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 5 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.06 6 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.12 0.09 -0.10 7 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 8 1 0.18 -0.01 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 9 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.09 10 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.19 0.11 11 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 12 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 13 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 14 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -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 -0.09 0.00 17 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 18 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 19 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 21 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 22 8 -0.29 -0.01 -0.19 -0.15 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 -- 234.6956 257.7170 359.3570 Red. masses -- 3.8319 1.9122 3.0000 Frc consts -- 0.1244 0.0748 0.2283 IR Inten -- 3.3595 0.1317 2.7859 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 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 3 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 4 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 5 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 6 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 7 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 8 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 9 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 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 6 -0.12 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 13 1 -0.23 0.01 -0.05 -0.40 -0.20 0.14 0.33 -0.01 -0.12 14 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.28 0.20 0.00 0.24 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 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 18 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 19 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 20 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.05 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 -- 390.6485 446.6111 500.6676 Red. masses -- 11.0598 7.0386 2.1227 Frc consts -- 0.9944 0.8272 0.3135 IR Inten -- 19.6196 0.0307 0.0503 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 1 -0.15 0.00 -0.13 0.14 0.04 0.18 0.42 0.06 0.40 3 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 4 1 0.12 0.03 0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 5 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 6 1 -0.15 0.00 -0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 7 6 0.04 -0.01 0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 8 1 0.12 -0.03 0.10 0.02 0.01 0.05 0.10 -0.03 0.08 9 6 -0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 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 6 -0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 0.02 13 1 -0.10 -0.01 0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 14 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 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 -0.11 -0.21 0.02 -0.29 0.00 -0.01 0.04 17 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 18 1 0.20 -0.02 -0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 19 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 20 6 0.13 0.01 -0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 21 6 0.13 -0.02 -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 -- 554.9009 581.9286 601.4653 Red. masses -- 6.2304 5.5745 5.5627 Frc consts -- 1.1303 1.1122 1.1856 IR Inten -- 17.5168 0.4711 1.3464 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 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 3 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 4 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 5 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 6 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 7 6 0.01 -0.01 -0.03 0.10 -0.07 -0.12 -0.04 -0.31 -0.04 8 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 9 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 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 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 13 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 14 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 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 1 -0.35 -0.34 0.10 0.04 0.03 0.00 0.03 0.00 0.04 18 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 19 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 20 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 21 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 22 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 23 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.0982 698.0734 734.3760 Red. masses -- 6.7827 12.1713 6.0561 Frc consts -- 1.8159 3.4945 1.9243 IR Inten -- 9.2755 0.8572 4.8106 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 1 0.07 -0.06 0.07 0.02 0.01 0.01 0.03 0.00 0.03 3 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 4 1 0.23 0.17 0.13 0.01 -0.01 -0.01 -0.12 -0.04 -0.10 5 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 6 1 0.06 0.07 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 7 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 8 1 0.23 -0.17 0.13 0.01 0.01 -0.01 0.12 -0.04 0.10 9 6 0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 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 6 0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 13 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 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 1 0.29 0.08 0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 18 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 19 8 0.12 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 20 6 -0.27 0.03 -0.32 0.05 0.39 0.04 0.09 0.06 0.30 21 6 -0.27 -0.03 -0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 22 8 0.05 0.05 0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 23 8 0.05 -0.05 0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.4976 802.0774 819.5046 Red. masses -- 5.8278 1.1459 1.2140 Frc consts -- 2.0437 0.4344 0.4804 IR Inten -- 7.6192 72.1515 0.3614 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 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 4 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 5 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 6 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 7 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 8 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 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 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 13 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 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 1 0.23 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 18 1 -0.23 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5418 891.5507 970.8325 Red. masses -- 1.5098 1.1529 1.4817 Frc consts -- 0.6850 0.5399 0.8228 IR Inten -- 1.2929 13.5871 1.0266 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 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 3 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 4 1 0.51 0.18 0.28 0.24 0.06 0.09 0.17 -0.01 0.14 5 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 6 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 7 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 8 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 9 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 10 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 11 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 12 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 13 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 14 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 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 1 0.02 -0.07 0.02 -0.38 0.10 -0.28 0.41 -0.16 0.32 18 1 -0.02 -0.07 -0.02 -0.38 -0.10 -0.28 -0.41 -0.16 -0.33 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 21 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.5802 984.5004 996.7373 Red. masses -- 1.3214 1.4603 2.0607 Frc consts -- 0.7425 0.8339 1.2062 IR Inten -- 0.0537 2.7471 0.1088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 2 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.02 -0.11 0.11 3 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 4 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 5 6 -0.02 -0.01 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 6 1 0.20 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 7 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 8 1 -0.37 0.06 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.29 9 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 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 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 13 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 14 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 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 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.28 -0.11 0.22 18 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 19 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 21 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 22 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.0819 1063.9342 1069.2611 Red. masses -- 1.6380 2.0730 2.1136 Frc consts -- 1.0825 1.3826 1.4238 IR Inten -- 0.0776 1.9108 18.6872 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 1 -0.13 0.15 0.06 0.06 -0.16 -0.09 -0.08 0.08 0.02 3 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 4 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 5 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 6 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 7 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 8 1 -0.17 0.03 -0.17 0.31 -0.08 -0.41 -0.06 0.00 -0.06 9 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 10 1 -0.21 0.05 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 0.06 -0.13 12 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 13 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 14 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.13 15 6 0.00 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 16 6 0.01 0.00 0.04 0.01 -0.01 -0.04 0.08 -0.03 -0.08 17 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 18 1 0.22 -0.03 0.04 0.12 0.18 0.15 -0.46 0.38 0.23 19 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 20 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 21 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.8434 1099.7538 1101.8321 Red. masses -- 1.1572 5.4797 1.6984 Frc consts -- 0.8188 3.9048 1.2149 IR Inten -- 3.3901 2.7134 9.3359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 -0.02 -0.05 0.00 0.01 2 1 -0.01 0.00 -0.01 0.01 0.03 0.02 -0.15 0.36 0.20 3 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 4 1 0.12 0.01 -0.04 -0.17 0.00 0.09 -0.15 -0.11 0.02 5 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 6 1 -0.01 0.00 -0.01 0.02 -0.02 0.01 0.15 0.36 -0.20 7 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 8 1 0.12 -0.01 -0.04 -0.16 0.00 0.09 0.15 -0.11 -0.02 9 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 10 1 0.01 0.11 -0.04 0.00 -0.11 0.04 0.12 0.17 -0.27 11 1 -0.02 -0.03 0.03 0.01 0.01 -0.01 0.07 0.26 -0.12 12 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 13 1 0.00 -0.11 -0.04 0.00 0.11 0.05 -0.12 0.17 0.27 14 1 -0.02 0.03 0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 15 6 -0.05 -0.03 0.03 0.24 0.01 -0.20 0.03 0.02 0.01 16 6 -0.05 0.03 0.03 0.24 -0.01 -0.20 -0.04 0.02 -0.01 17 1 0.32 0.55 -0.23 0.35 0.19 -0.33 0.11 -0.09 0.14 18 1 0.32 -0.55 -0.22 0.35 -0.19 -0.33 -0.11 -0.09 -0.14 19 8 -0.02 0.00 0.01 -0.24 0.00 0.18 0.00 -0.03 0.00 20 6 0.03 0.00 0.00 -0.02 0.07 0.04 0.00 0.01 0.00 21 6 0.03 0.00 0.00 -0.02 -0.07 0.04 0.00 0.01 0.00 22 8 0.01 -0.03 -0.01 -0.07 0.13 0.05 0.00 0.01 0.00 23 8 0.01 0.03 -0.01 -0.07 -0.13 0.05 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.5368 1167.4223 1182.3286 Red. masses -- 1.1596 1.1564 1.2225 Frc consts -- 0.9202 0.9286 1.0069 IR Inten -- 1.3506 3.1925 0.6691 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 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 3 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 4 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 5 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 6 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 7 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 8 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 9 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 10 1 0.09 0.39 -0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 11 1 -0.09 -0.35 0.30 -0.07 -0.41 0.07 0.02 0.08 0.01 12 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 13 1 0.09 -0.38 -0.29 -0.02 0.51 0.18 -0.05 0.10 0.12 14 1 -0.09 0.35 0.29 0.07 -0.42 -0.08 0.02 -0.08 0.01 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 1 -0.09 -0.03 -0.01 0.03 0.00 0.01 0.08 0.03 0.02 18 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.8633 1203.0239 1208.5320 Red. masses -- 1.4451 1.5064 2.0935 Frc consts -- 1.2237 1.2845 1.8016 IR Inten -- 87.0978 0.8717 168.2080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 3 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 4 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.24 -0.01 -0.41 5 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 6 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 7 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 8 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.24 -0.01 0.41 9 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 10 1 0.00 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 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 13 1 0.00 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 14 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.03 -0.19 -0.07 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 1 -0.11 -0.12 0.07 0.07 0.01 0.03 -0.21 -0.21 0.12 18 1 0.11 -0.12 -0.07 0.07 -0.01 0.03 0.21 -0.22 -0.12 19 8 0.00 0.11 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.08 21 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.08 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7273 1304.0759 1335.8482 Red. masses -- 1.1068 2.6430 1.3209 Frc consts -- 1.0071 2.6482 1.3888 IR Inten -- 3.2016 0.0656 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 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 3 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 1 -0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 0.02 0.31 5 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 6 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 7 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 8 1 -0.12 0.01 0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 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 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 13 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 14 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 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 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 18 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.7112 1401.3987 1409.5633 Red. masses -- 8.1271 1.1165 3.5045 Frc consts -- 9.2744 1.2919 4.1025 IR Inten -- 220.2111 5.3833 1.5298 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 1 0.00 0.00 0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 3 6 0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 4 1 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 5 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 6 1 0.00 0.00 0.02 0.03 0.06 -0.02 0.04 0.11 0.01 7 6 0.01 0.00 -0.01 0.00 0.02 0.02 0.01 0.09 0.04 8 1 0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 0.07 0.35 9 6 0.00 -0.02 -0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 10 1 -0.10 0.08 0.05 -0.35 0.25 0.19 -0.07 -0.18 0.18 11 1 0.06 0.04 0.13 0.23 0.24 0.39 -0.05 -0.27 0.27 12 6 0.00 0.02 -0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 13 1 -0.11 -0.08 0.05 0.35 0.25 -0.19 -0.07 0.19 0.19 14 1 0.07 -0.05 0.13 -0.23 0.24 -0.40 -0.05 0.27 0.27 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 1 0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 18 1 0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 19 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.0501 1442.4586 1470.9172 Red. masses -- 1.1216 2.2900 6.0607 Frc consts -- 1.3232 2.8073 7.7259 IR Inten -- 3.2377 2.8876 95.8143 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 1 -0.01 0.00 0.01 -0.11 0.23 0.07 -0.01 -0.06 -0.06 3 6 0.00 -0.01 0.00 0.02 0.08 -0.08 -0.02 0.06 0.18 4 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 -0.13 0.01 -0.11 5 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 0.07 0.15 -0.06 6 1 -0.01 0.00 0.01 0.11 0.23 -0.07 -0.01 0.06 -0.06 7 6 0.00 0.01 0.00 -0.02 0.07 0.08 -0.02 -0.06 0.18 8 1 0.00 0.01 -0.01 0.05 0.07 -0.03 -0.13 -0.01 -0.11 9 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.00 -0.06 10 1 -0.35 0.26 0.19 0.15 0.28 -0.23 0.04 0.19 -0.17 11 1 0.23 0.24 0.40 -0.02 0.33 -0.32 0.02 0.11 -0.08 12 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 0.01 -0.06 13 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 0.04 -0.19 -0.17 14 1 0.23 -0.23 0.40 0.02 0.33 0.32 0.02 -0.11 -0.08 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 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.37 -0.07 -0.07 18 1 -0.02 0.01 0.01 0.02 0.00 0.01 0.37 0.07 -0.07 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 21 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.2323 1665.7928 1691.6959 Red. masses -- 4.5818 9.5885 8.3939 Frc consts -- 6.4374 15.6762 14.1533 IR Inten -- 1.8933 14.3274 17.1207 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 0.25 -0.19 -0.23 2 1 0.26 -0.16 -0.23 0.08 0.02 0.00 -0.02 0.31 -0.03 3 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 -0.26 0.13 0.31 4 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 5 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 6 1 0.26 0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 0.03 7 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 0.26 0.13 -0.31 8 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 -0.04 0.15 0.13 9 6 0.03 0.03 -0.08 0.00 0.02 0.03 0.03 0.01 -0.08 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 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 0.01 0.08 13 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 15 6 0.01 -0.07 0.00 0.01 0.33 0.03 -0.01 0.00 -0.01 16 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 17 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 0.01 0.00 0.00 18 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.7085 2176.0735 2980.4624 Red. masses -- 13.1564 12.8706 1.0869 Frc consts -- 34.1423 35.9084 5.6888 IR Inten -- 632.2103 202.3091 0.0431 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 1 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 0.01 0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.39 14 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 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 1 0.00 0.02 -0.03 0.02 -0.07 -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 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 21 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.13 -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 -- 3003.1426 3071.7442 3072.9960 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8127 5.8255 5.8513 IR Inten -- 17.1294 11.7276 4.7348 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 1 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 10 1 0.34 0.19 0.39 -0.29 -0.13 -0.28 -0.32 -0.14 -0.32 11 1 0.38 -0.16 -0.14 0.48 -0.17 -0.13 0.51 -0.18 -0.14 12 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 13 1 0.34 -0.19 0.39 -0.31 0.14 -0.31 0.29 -0.13 0.29 14 1 0.38 0.16 -0.13 0.52 0.19 -0.14 -0.47 -0.17 0.13 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.3800 3166.5485 3186.3566 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3690 6.3686 6.4446 IR Inten -- 57.1450 5.0365 32.8323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.03 -0.04 2 1 -0.06 -0.05 0.07 -0.09 -0.08 0.10 -0.39 -0.35 0.46 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 4 1 -0.10 0.64 -0.06 -0.11 0.72 -0.07 0.02 -0.11 0.01 5 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 6 1 0.07 -0.06 -0.08 -0.08 0.07 0.09 0.39 -0.35 -0.46 7 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 8 1 0.11 0.73 0.07 -0.10 -0.63 -0.06 -0.02 -0.11 -0.01 9 6 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 6 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 0.00 0.00 -0.01 0.00 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 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.5631 3224.4002 3230.5009 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5401 6.6193 6.6843 IR Inten -- 59.1631 46.3315 82.8629 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 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 9 6 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 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.03 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 1 0.01 -0.02 -0.02 -0.24 0.42 0.53 -0.23 0.41 0.51 18 1 0.01 0.02 -0.02 0.23 0.41 -0.51 -0.24 -0.42 0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1479.211212048.452412671.51697 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) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22007 0.88103 0.67555 1 imaginary frequencies ignored. Zero-point vibrational energy 486484.9 (Joules/Mol) 116.27267 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.17 178.06 200.20 240.58 315.24 (Kelvin) 337.67 370.80 517.03 562.06 642.57 720.35 798.38 837.26 865.37 969.88 1004.37 1056.60 1110.01 1154.01 1179.08 1262.59 1282.74 1396.81 1405.08 1416.47 1434.08 1523.78 1530.76 1538.43 1576.67 1582.30 1585.29 1669.75 1679.66 1701.11 1724.89 1730.88 1738.81 1788.01 1876.27 1921.99 2002.36 2016.30 2028.04 2035.94 2075.37 2116.32 2221.80 2396.70 2433.97 3019.57 3130.88 4288.22 4320.85 4419.55 4421.35 4554.27 4555.95 4584.45 4599.14 4639.19 4647.96 Zero-point correction= 0.185292 (Hartree/Particle) Thermal correction to Energy= 0.195295 Thermal correction to Enthalpy= 0.196239 Thermal correction to Gibbs Free Energy= 0.149523 Sum of electronic and zero-point Energies= 0.134789 Sum of electronic and thermal Energies= 0.144792 Sum of electronic and thermal Enthalpies= 0.145736 Sum of electronic and thermal Free Energies= 0.099020 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.549 39.245 98.322 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.471 Vibrational 120.772 33.284 26.412 Vibration 1 0.597 1.973 4.438 Vibration 2 0.610 1.929 3.041 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.883 2.467 Vibration 5 0.647 1.812 1.967 Vibration 6 0.655 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.249 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 0.167548D-68 -68.775862 -158.362274 Total V=0 0.283467D+17 16.452503 37.883288 Vib (Bot) 0.176145D-82 -82.754131 -190.548428 Vib (Bot) 1 0.340825D+01 0.532531 1.226199 Vib (Bot) 2 0.164985D+01 0.217446 0.500687 Vib (Bot) 3 0.146163D+01 0.164838 0.379554 Vib (Bot) 4 0.120633D+01 0.081465 0.187580 Vib (Bot) 5 0.903136D+00 -0.044247 -0.101882 Vib (Bot) 6 0.837469D+00 -0.077031 -0.177371 Vib (Bot) 7 0.754506D+00 -0.122337 -0.281692 Vib (Bot) 8 0.510270D+00 -0.292200 -0.672815 Vib (Bot) 9 0.459359D+00 -0.337848 -0.777924 Vib (Bot) 10 0.385029D+00 -0.414507 -0.954438 Vib (Bot) 11 0.328073D+00 -0.484029 -1.114518 Vib (Bot) 12 0.281480D+00 -0.550553 -1.267695 Vib (Bot) 13 0.261351D+00 -0.582776 -1.341890 Vib (Bot) 14 0.247886D+00 -0.605748 -1.394787 Vib (V=0) 0.298012D+03 2.474234 5.697134 Vib (V=0) 1 0.394473D+01 0.596017 1.372381 Vib (V=0) 2 0.222395D+01 0.347126 0.799287 Vib (V=0) 3 0.204479D+01 0.310648 0.715294 Vib (V=0) 4 0.180584D+01 0.256680 0.591027 Vib (V=0) 5 0.153231D+01 0.185345 0.426773 Vib (V=0) 6 0.147537D+01 0.168902 0.388911 Vib (V=0) 7 0.140514D+01 0.147720 0.340137 Vib (V=0) 8 0.121441D+01 0.084364 0.194255 Vib (V=0) 9 0.117898D+01 0.071505 0.164647 Vib (V=0) 10 0.113107D+01 0.053489 0.123162 Vib (V=0) 11 0.109802D+01 0.040612 0.093512 Vib (V=0) 12 0.107379D+01 0.030918 0.071191 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105807D+01 0.024516 0.056451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101848D+07 6.007953 13.833824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011704 0.000026586 0.000010738 2 1 -0.000001028 -0.000000300 0.000004229 3 6 0.000030301 -0.000021826 -0.000075530 4 1 -0.000000541 0.000006818 -0.000010135 5 6 -0.000005849 0.000004256 -0.000001456 6 1 0.000002088 0.000002566 0.000002878 7 6 0.000016575 -0.000013208 -0.000000979 8 1 -0.000001681 0.000003706 0.000001428 9 6 -0.000015913 -0.000037561 0.000030426 10 1 0.000008775 -0.000009919 0.000009949 11 1 -0.000000997 -0.000004523 0.000017725 12 6 -0.000003355 0.000008373 0.000020301 13 1 -0.000003116 0.000009344 -0.000001388 14 1 0.000002159 -0.000001602 -0.000023404 15 6 0.000032127 0.000039127 -0.000003026 16 6 0.000005888 0.000032694 -0.000027191 17 1 0.000021923 -0.000016633 0.000020185 18 1 -0.000009669 0.000003806 -0.000008929 19 8 -0.000017387 0.000042611 0.000017737 20 6 -0.000027704 0.000039004 0.000013459 21 6 -0.000002935 0.000012395 0.000000848 22 8 0.000014851 -0.000043993 -0.000019273 23 8 -0.000032809 -0.000081722 0.000021410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081722 RMS 0.000022422 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000012( 1) 0.000027( 24) 0.000011( 47) 2 H -0.000001( 2) 0.000000( 25) 0.000004( 48) 3 C 0.000030( 3) -0.000022( 26) -0.000076( 49) 4 H -0.000001( 4) 0.000007( 27) -0.000010( 50) 5 C -0.000006( 5) 0.000004( 28) -0.000001( 51) 6 H 0.000002( 6) 0.000003( 29) 0.000003( 52) 7 C 0.000017( 7) -0.000013( 30) -0.000001( 53) 8 H -0.000002( 8) 0.000004( 31) 0.000001( 54) 9 C -0.000016( 9) -0.000038( 32) 0.000030( 55) 10 H 0.000009( 10) -0.000010( 33) 0.000010( 56) 11 H -0.000001( 11) -0.000005( 34) 0.000018( 57) 12 C -0.000003( 12) 0.000008( 35) 0.000020( 58) 13 H -0.000003( 13) 0.000009( 36) -0.000001( 59) 14 H 0.000002( 14) -0.000002( 37) -0.000023( 60) 15 C 0.000032( 15) 0.000039( 38) -0.000003( 61) 16 C 0.000006( 16) 0.000033( 39) -0.000027( 62) 17 H 0.000022( 17) -0.000017( 40) 0.000020( 63) 18 H -0.000010( 18) 0.000004( 41) -0.000009( 64) 19 O -0.000017( 19) 0.000043( 42) 0.000018( 65) 20 C -0.000028( 20) 0.000039( 43) 0.000013( 66) 21 C -0.000003( 21) 0.000012( 44) 0.000001( 67) 22 O 0.000015( 22) -0.000044( 45) -0.000019( 68) 23 O -0.000033( 23) -0.000082( 46) 0.000021( 69) ------------------------------------------------------------------------ Internal Forces: Max 0.000081722 RMS 0.000022422 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. Eigenvalues --- -0.26580 0.00077 0.00388 0.00626 0.00644 Eigenvalues --- 0.00877 0.00979 0.01220 0.01634 0.01719 Eigenvalues --- 0.02924 0.02951 0.03817 0.03900 0.04339 Eigenvalues --- 0.04629 0.04811 0.05289 0.05535 0.05551 Eigenvalues --- 0.05615 0.06243 0.06641 0.07581 0.08466 Eigenvalues --- 0.09073 0.10040 0.11248 0.11657 0.13010 Eigenvalues --- 0.15504 0.16255 0.17435 0.19880 0.21676 Eigenvalues --- 0.22592 0.23139 0.25824 0.26345 0.26859 Eigenvalues --- 0.29245 0.33942 0.43693 0.44670 0.56198 Eigenvalues --- 0.63871 0.64263 0.70744 0.76719 0.76916 Eigenvalues --- 0.77108 0.82306 0.86446 0.93698 0.94779 Eigenvalues --- 0.95487 0.95768 1.09611 1.23928 1.34398 Eigenvalues --- 1.35636 2.24312 2.38352 Eigenvalue 1 out of range, new value = 0.265799 Eigenvector: 1 X1 -0.04783 Y1 0.11878 Z1 0.07607 X2 -0.03572 Y2 -0.01778 Z2 -0.02861 X3 0.40325 Y3 0.09562 Z3 0.19211 X4 0.00726 Y4 0.00923 Z4 0.01170 X5 -0.04806 Y5 -0.11863 Z5 0.07622 X6 -0.03574 Y6 0.01781 Z6 -0.02864 X7 0.40369 Y7 -0.09611 Z7 0.19277 X8 0.00708 Y8 -0.00919 Z8 0.01163 X9 -0.00084 Y9 -0.00103 Z9 -0.00731 X10 -0.01131 Y10 -0.00877 Z10 0.02309 X11 0.00199 Y11 0.00421 Z11 -0.02026 X12 -0.00081 Y12 0.00106 Z12 -0.00714 X13 -0.01128 Y13 0.00883 Z13 0.02325 X14 0.00193 Y14 -0.00424 Z14 -0.02021 X15 -0.34999 Y15 -0.16054 Z15 -0.32538 X16 -0.35039 Y16 0.16082 Z16 -0.32600 X17 0.06982 Y17 -0.03531 Z17 0.04300 X18 0.06986 Y18 0.03515 Z18 0.04331 X19 -0.01491 Y19 0.00001 Z19 0.04788 X20 -0.02534 Y20 0.00065 Z20 0.01660 X21 -0.02525 Y21 -0.00062 Z21 0.01646 X22 0.01135 Y22 0.00868 Z22 0.00319 X23 0.01142 Y23 -0.00866 Z23 0.00320 Angle between quadratic step and forces= 78.55 degrees. Linear search not attempted -- first point. TrRot= -0.000060 0.000173 -0.000019 -0.000026 -0.000002 -0.000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.35961 -0.00001 0.00000 -0.00026 -0.00025 4.35935 Y1 1.31697 0.00003 0.00000 0.00049 0.00045 1.31742 Z1 -1.25428 0.00001 0.00000 -0.00002 -0.00003 -1.25431 X2 5.51009 0.00000 0.00000 -0.00057 -0.00050 5.50959 Y2 2.36655 0.00000 0.00000 0.00102 0.00092 2.36747 Z2 -2.62966 0.00000 0.00000 0.00015 0.00014 -2.62952 X3 2.59190 0.00003 0.00000 -0.00091 -0.00084 2.59105 Y3 2.56103 -0.00002 0.00000 -0.00037 -0.00033 2.56070 Z3 0.25265 -0.00008 0.00000 -0.00010 -0.00012 0.25253 X4 2.29302 0.00000 0.00000 -0.00148 -0.00130 2.29172 Y4 4.61296 0.00001 0.00000 -0.00040 -0.00034 4.61262 Z4 0.05582 -0.00001 0.00000 0.00018 0.00017 0.05599 X5 4.35749 -0.00001 0.00000 0.00076 0.00063 4.35812 Y5 -1.32250 0.00000 0.00000 0.00048 0.00043 -1.32207 Z5 -1.25299 0.00000 0.00000 -0.00008 -0.00009 -1.25308 X6 5.50625 0.00000 0.00000 0.00131 0.00113 5.50738 Y6 -2.37539 0.00000 0.00000 0.00103 0.00092 -2.37447 Z6 -2.62726 0.00000 0.00000 -0.00004 -0.00004 -2.62731 X7 2.58745 0.00002 0.00000 0.00141 0.00122 2.58867 Y7 -2.56201 -0.00001 0.00000 -0.00033 -0.00029 -2.56230 Z7 0.25502 0.00000 0.00000 -0.00009 -0.00011 0.25492 X8 2.28582 0.00000 0.00000 0.00190 0.00161 2.28743 Y8 -4.61383 0.00000 0.00000 -0.00035 -0.00029 -4.61412 Z8 0.06081 0.00000 0.00000 -0.00050 -0.00052 0.06029 X9 1.82553 -0.00002 0.00000 -0.00001 -0.00001 1.82553 Y9 1.43968 -0.00004 0.00000 -0.00091 -0.00083 1.43885 Z9 2.71835 0.00003 0.00000 0.00014 0.00012 2.71847 X10 3.19891 0.00001 0.00000 0.00061 0.00065 3.19956 Y10 2.13836 -0.00001 0.00000 -0.00113 -0.00112 2.13725 Z10 4.18616 0.00001 0.00000 -0.00030 -0.00031 4.18585 X11 -0.08446 0.00000 0.00000 0.00015 0.00019 -0.08427 Y11 2.16844 0.00000 0.00000 -0.00128 -0.00110 2.16734 Z11 3.29506 0.00002 0.00000 0.00110 0.00108 3.29614 X12 1.82396 0.00000 0.00000 0.00037 0.00023 1.82419 Y12 -1.43666 0.00001 0.00000 -0.00086 -0.00078 -1.43744 Z12 2.72005 0.00002 0.00000 -0.00022 -0.00024 2.71981 X13 3.19797 0.00000 0.00000 -0.00022 -0.00040 3.19757 Y13 -2.13499 0.00001 0.00000 -0.00077 -0.00076 -2.13574 Z13 4.18753 0.00000 0.00000 0.00033 0.00032 4.18785 X14 -0.08631 0.00000 0.00000 0.00020 0.00003 -0.08628 Y14 -2.16246 0.00000 0.00000 -0.00132 -0.00115 -2.16361 Z14 3.29958 -0.00002 0.00000 -0.00140 -0.00142 3.29816 X15 -0.55169 0.00003 0.00000 0.00017 0.00018 -0.55151 Y15 1.33178 0.00004 0.00000 -0.00005 0.00015 1.33194 Z15 -2.07931 0.00000 0.00000 0.00001 -0.00001 -2.07932 X16 -0.55239 0.00001 0.00000 -0.00024 -0.00036 -0.55275 Y16 -1.33295 0.00003 0.00000 -0.00004 0.00016 -1.33279 Z16 -2.07864 -0.00003 0.00000 0.00058 0.00056 -2.07808 X17 0.12320 0.00002 0.00000 0.00044 0.00026 0.12346 Y17 -2.54613 -0.00002 0.00000 -0.00093 -0.00076 -2.54688 Z17 -3.60656 0.00002 0.00000 0.00161 0.00159 -3.60497 X18 0.12596 -0.00001 0.00000 -0.00020 -0.00012 0.12584 Y18 2.54434 0.00000 0.00000 -0.00054 -0.00037 2.54397 Z18 -3.60674 -0.00001 0.00000 -0.00060 -0.00061 -3.60735 X19 -3.92502 -0.00002 0.00000 -0.00033 -0.00039 -3.92541 Y19 0.00105 0.00004 0.00000 0.00094 0.00132 0.00236 Z19 0.51751 0.00002 0.00000 0.00008 0.00005 0.51757 X20 -2.69191 -0.00003 0.00000 -0.00012 -0.00007 -2.69198 Y20 2.15444 0.00004 0.00000 0.00051 0.00082 2.15526 Z20 -0.45135 0.00001 0.00000 -0.00047 -0.00049 -0.45184 X21 -2.69332 0.00000 0.00000 -0.00050 -0.00067 -2.69399 Y21 -2.15338 0.00001 0.00000 0.00048 0.00079 -2.15259 Z21 -0.45043 0.00000 0.00000 0.00062 0.00060 -0.44983 X22 -3.56178 0.00001 0.00000 -0.00015 0.00000 -3.56177 Y22 4.19363 -0.00004 0.00000 0.00076 0.00112 4.19475 Z22 0.18491 -0.00002 0.00000 -0.00150 -0.00152 0.18338 X23 -3.56448 -0.00003 0.00000 -0.00094 -0.00121 -3.56569 Y23 -4.19171 -0.00008 0.00000 0.00068 0.00103 -4.19067 Z23 0.18643 0.00002 0.00000 0.00090 0.00087 0.18730 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001608 0.001800 YES RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-1.137823D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C10H10O3|PCUSER|25-Mar-2011|0||# freq ram1 geom=connectivity||freq calc for exo transition||0,1|C,2.307004,0.6969 12,-0.663735|H,2.915814,1.252326,-1.391556|C,1.371572,1.35524,0.133694 |H,1.213416,2.441071,0.029539|C,2.305884,-0.699838,-0.663053|H,2.91378 3,-1.257003,-1.390288|C,1.36922,-1.355757,0.134953|H,1.209605,-2.44153 3,0.032179|C,0.966031,0.761844,1.438487|H,1.692791,1.131572,2.215223|H ,-0.044693,1.14749,1.743671|C,0.965199,-0.760249,1.439386|H,1.692291,- 1.129786,2.215944|H,-0.045674,-1.144327,1.746063|C,-0.291942,0.704748, -1.100324|C,-0.292313,-0.705365,-1.099969|H,0.065197,-1.347352,-1.9085 09|H,0.066655,1.346408,-1.908602|O,-2.077031,0.000553,0.273857|C,-1.42 45,1.140081,-0.238844|C,-1.425242,-1.139521,-0.238355|O,-1.884812,2.21 9173,0.097849|O,-1.886239,-2.218155,0.098655||Version=IA32W-G03RevE.01 |State=1-A|HF=-0.0505032|RMSD=0.000e+000|RMSF=2.242e-005|ZeroPoint=0.1 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Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 14:03:10 2011.