Entering Link 1 = C:\G03W\l1.exe PID= 2732. 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\endotransitionfreqcalc.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 endo transition ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.8465 0.69859 1.43625 H -0.34953 1.25428 2.24593 C -1.30384 1.35729 0.29719 H -1.15387 2.44432 0.19203 C -0.84632 -0.69867 1.43609 H -0.34933 -1.25443 2.24572 C -1.30324 -1.35723 0.29672 H -1.15323 -2.44427 0.1916 C -2.40172 0.76141 -0.51597 H -3.37651 1.12929 -0.08869 H -2.35221 1.14438 -1.56987 C -2.40148 -0.76154 -0.51614 H -3.37608 -1.12983 -0.08876 H -2.35205 -1.14432 -1.57013 C 0.27725 -0.70423 -1.02594 C 0.27738 0.70427 -1.0261 H -0.14203 -1.34888 -1.80256 H -0.14226 1.34901 -1.80239 O 2.15498 0.00004 0.21847 C 1.46703 1.13965 -0.24334 C 1.467 -1.13957 -0.2432 O 1.94969 2.21951 0.05775 O 1.94953 -2.21946 0.058 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 -0.846502 0.698586 1.436246 2 1 0 -0.349528 1.254280 2.245928 3 6 0 -1.303835 1.357294 0.297192 4 1 0 -1.153866 2.444317 0.192031 5 6 0 -0.846315 -0.698667 1.436093 6 1 0 -0.349333 -1.254431 2.245724 7 6 0 -1.303236 -1.357233 0.296719 8 1 0 -1.153228 -2.444273 0.191599 9 6 0 -2.401715 0.761406 -0.515972 10 1 0 -3.376511 1.129288 -0.088688 11 1 0 -2.352211 1.144383 -1.569870 12 6 0 -2.401475 -0.761543 -0.516136 13 1 0 -3.376078 -1.129833 -0.088759 14 1 0 -2.352053 -1.144323 -1.570125 15 6 0 0.277245 -0.704232 -1.025942 16 6 0 0.277380 0.704267 -1.026097 17 1 0 -0.142031 -1.348878 -1.802563 18 1 0 -0.142256 1.349011 -1.802394 19 8 0 2.154985 0.000037 0.218465 20 6 0 1.467030 1.139651 -0.243336 21 6 0 1.467000 -1.139571 -0.243195 22 8 0 1.949693 2.219507 0.057746 23 8 0 1.949527 -2.219455 0.058000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100620 0.000000 3 C 1.393016 2.172300 0.000000 4 H 2.165669 2.506320 1.102347 0.000000 5 C 1.397253 2.171781 2.394451 3.394205 0.000000 6 H 2.171798 2.508711 3.395432 4.306468 1.100621 7 C 2.394477 3.395434 2.714527 3.805923 1.393075 8 H 3.394229 4.306448 3.806014 4.888590 2.165664 9 C 2.496756 3.475987 1.490523 2.211467 2.891650 10 H 2.985276 3.824746 2.120584 2.597740 3.473941 11 H 3.391552 4.310816 2.151823 2.496028 3.834106 12 C 2.891663 3.987860 2.521068 3.512203 2.496733 13 H 3.473832 4.504971 3.260207 4.218011 2.985093 14 H 3.834223 4.932105 3.292981 4.173629 3.391637 15 C 3.048455 3.864421 2.915542 3.666728 2.706295 16 C 2.706709 3.376637 2.162817 2.561264 3.048490 17 H 3.895930 4.817651 3.616922 4.403469 3.377526 18 H 3.377544 4.054731 2.399499 2.490137 3.895700 19 O 3.313591 3.457791 3.716420 4.113842 3.313398 20 C 2.892743 3.083741 2.831472 2.959864 3.398744 21 C 3.398770 3.902055 3.768803 4.461235 2.892375 22 O 3.468742 3.317562 3.374343 3.114587 4.270040 23 O 4.269930 4.705265 4.840941 5.603551 3.468237 6 7 8 9 10 6 H 0.000000 7 C 2.172353 0.000000 8 H 2.506272 1.102365 0.000000 9 C 3.987836 2.521062 3.512229 0.000000 10 H 4.505042 3.260337 4.218043 1.126115 0.000000 11 H 4.931996 3.292808 4.173582 1.122418 1.800922 12 C 3.475931 1.490540 2.211468 1.522949 2.169942 13 H 3.824463 2.120608 2.597579 2.169949 2.259121 14 H 4.310883 2.151849 2.496142 2.178419 2.900599 15 C 3.376258 2.161889 2.560547 3.095964 4.194064 16 C 3.864464 2.915128 3.666432 2.727827 3.796090 17 H 4.054691 2.399052 2.489798 3.348849 4.420468 18 H 4.817473 3.616339 4.403076 2.665580 3.666807 19 O 3.457612 3.715858 4.113350 4.677884 5.653937 20 C 3.902079 3.768350 4.460878 3.896741 4.846020 21 C 3.083338 2.830740 2.959204 4.319152 5.350812 22 O 4.705424 4.840633 5.603292 4.624928 5.438609 23 O 3.316951 3.373556 3.113757 5.305496 6.293034 11 12 13 14 15 11 H 0.000000 12 C 2.178379 0.000000 13 H 2.900699 1.126117 0.000000 14 H 2.288706 1.122433 1.800912 0.000000 15 C 3.259950 2.727403 3.795552 2.720850 0.000000 16 C 2.721055 3.095953 4.194077 3.259934 1.408499 17 H 3.339969 2.665510 3.666629 2.231606 1.092932 18 H 2.231556 3.348577 4.420273 3.339740 2.234875 19 O 4.982217 4.677710 5.653640 4.982169 2.360180 20 C 4.043058 4.319061 5.350715 4.643523 2.329799 21 C 4.643585 3.896473 4.845549 4.043010 1.489204 22 O 4.723495 5.305531 6.293122 5.698275 3.538320 23 O 5.698273 4.624539 5.437912 4.723377 2.503469 16 17 18 19 20 16 C 0.000000 17 H 2.234773 0.000000 18 H 1.092898 2.697889 0.000000 19 O 2.360143 3.343712 3.343788 0.000000 20 C 1.489141 3.348588 2.250399 1.408993 0.000000 21 C 2.329779 2.250426 3.348708 1.408957 2.279222 22 O 2.503457 4.535353 2.931575 2.234731 1.220534 23 O 3.538289 2.931589 4.535479 2.234750 3.406934 21 22 23 21 C 0.000000 22 O 3.406899 0.000000 23 O 1.220533 4.438962 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 -0.846502 0.698586 1.436246 2 1 0 -0.349528 1.254280 2.245928 3 6 0 -1.303835 1.357294 0.297192 4 1 0 -1.153866 2.444317 0.192031 5 6 0 -0.846315 -0.698667 1.436093 6 1 0 -0.349333 -1.254431 2.245724 7 6 0 -1.303236 -1.357233 0.296719 8 1 0 -1.153228 -2.444273 0.191599 9 6 0 -2.401715 0.761406 -0.515972 10 1 0 -3.376511 1.129288 -0.088688 11 1 0 -2.352211 1.144383 -1.569870 12 6 0 -2.401475 -0.761543 -0.516136 13 1 0 -3.376078 -1.129833 -0.088759 14 1 0 -2.352053 -1.144323 -1.570125 15 6 0 0.277245 -0.704232 -1.025942 16 6 0 0.277380 0.704267 -1.026097 17 1 0 -0.142031 -1.348878 -1.802563 18 1 0 -0.142256 1.349011 -1.802394 19 8 0 2.154985 0.000037 0.218465 20 6 0 1.467030 1.139651 -0.243336 21 6 0 1.467000 -1.139571 -0.243195 22 8 0 1.949693 2.219507 0.057746 23 8 0 1.949527 -2.219455 0.058000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578114 0.8580515 0.6509450 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 422.5688807309 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= 24.944988 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.921D-01 DiagD=T ESCF= 0.731127 Diff=-0.242D+02 RMSDP= 0.803D-02. It= 3 PL= 0.386D-01 DiagD=F ESCF= -1.109339 Diff=-0.184D+01 RMSDP= 0.454D-02. It= 4 PL= 0.807D-02 DiagD=F ESCF= -1.528509 Diff=-0.419D+00 RMSDP= 0.747D-03. It= 5 PL= 0.300D-02 DiagD=F ESCF= -1.399227 Diff= 0.129D+00 RMSDP= 0.372D-03. It= 6 PL= 0.176D-02 DiagD=F ESCF= -1.401876 Diff=-0.265D-02 RMSDP= 0.473D-03. It= 7 PL= 0.421D-03 DiagD=F ESCF= -1.404633 Diff=-0.276D-02 RMSDP= 0.112D-03. It= 8 PL= 0.212D-03 DiagD=F ESCF= -1.403679 Diff= 0.954D-03 RMSDP= 0.822D-04. 3-point extrapolation. It= 9 PL= 0.152D-03 DiagD=F ESCF= -1.403786 Diff=-0.106D-03 RMSDP= 0.186D-03. It= 10 PL= 0.548D-03 DiagD=F ESCF= -1.403852 Diff=-0.660D-04 RMSDP= 0.970D-04. It= 11 PL= 0.174D-03 DiagD=F ESCF= -1.403725 Diff= 0.127D-03 RMSDP= 0.742D-04. It= 12 PL= 0.120D-03 DiagD=F ESCF= -1.403811 Diff=-0.865D-04 RMSDP= 0.208D-03. It= 13 PL= 0.169D-04 DiagD=F ESCF= -1.404209 Diff=-0.398D-03 RMSDP= 0.603D-05. It= 14 PL= 0.248D-04 DiagD=F ESCF= -1.403924 Diff= 0.286D-03 RMSDP= 0.373D-05. It= 15 PL= 0.931D-05 DiagD=F ESCF= -1.403924 Diff=-0.219D-06 RMSDP= 0.354D-05. It= 16 PL= 0.336D-05 DiagD=F ESCF= -1.403924 Diff=-0.166D-06 RMSDP= 0.147D-05. It= 17 PL= 0.257D-05 DiagD=F ESCF= -1.403924 Diff= 0.497D-08 RMSDP= 0.110D-05. 3-point extrapolation. It= 18 PL= 0.189D-05 DiagD=F ESCF= -1.403924 Diff=-0.190D-07 RMSDP= 0.290D-05. It= 19 PL= 0.735D-05 DiagD=F ESCF= -1.403924 Diff=-0.803D-08 RMSDP= 0.125D-05. It= 20 PL= 0.187D-05 DiagD=F ESCF= -1.403924 Diff= 0.162D-07 RMSDP= 0.951D-06. It= 21 PL= 0.152D-05 DiagD=F ESCF= -1.403924 Diff=-0.143D-07 RMSDP= 0.289D-05. It= 22 PL= 0.362D-06 DiagD=F ESCF= -1.403924 Diff=-0.754D-07 RMSDP= 0.492D-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= 1.6754987860D-04 Max difference between analytic and numerical forces: I= 68 Difference= 1.1630232967D-04 Energy= -0.051594265765 NIter= 23. Dipole moment= -2.304797 -0.000125 -0.758491 ********************************************************************** 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 -- -1.55308 -1.45886 -1.44119 -1.36634 -1.22979 Alpha occ. eigenvalues -- -1.19315 -1.18297 -0.97001 -0.89297 -0.87037 Alpha occ. eigenvalues -- -0.83208 -0.81044 -0.68082 -0.66071 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58564 -0.57163 Alpha occ. eigenvalues -- -0.55238 -0.54617 -0.54050 -0.52976 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45830 -0.45292 -0.44565 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36845 -0.34508 Alpha virt. eigenvalues -- -0.03569 -0.02013 0.02872 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09393 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11752 0.12816 0.13412 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150361 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083340 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861276 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150262 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847293 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 4.083458 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861285 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140050 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900621 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909893 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140035 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 0.900637 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909903 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206723 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207074 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826748 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826727 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 6.258724 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678916 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678955 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265215 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265210 Mulliken atomic charges: 1 1 C -0.150361 2 H 0.152706 3 C -0.083340 4 H 0.138724 5 C -0.150262 6 H 0.152707 7 C -0.083458 8 H 0.138715 9 C -0.140050 10 H 0.099379 11 H 0.090107 12 C -0.140035 13 H 0.099363 14 H 0.090097 15 C -0.206723 16 C -0.207074 17 H 0.173252 18 H 0.173273 19 O -0.258724 20 C 0.321084 21 C 0.321045 22 O -0.265215 23 O -0.265210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002344 2 H 0.000000 3 C 0.055384 4 H 0.000000 5 C 0.002445 6 H 0.000000 7 C 0.055257 8 H 0.000000 9 C 0.049436 10 H 0.000000 11 H 0.000000 12 C 0.049425 13 H 0.000000 14 H 0.000000 15 C -0.033471 16 C -0.033801 17 H 0.000000 18 H 0.000000 19 O -0.258724 20 C 0.321084 21 C 0.321045 22 O -0.265215 23 O -0.265210 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.189247 2 H 0.147439 3 C -0.065854 4 H 0.098120 5 C -0.188679 6 H 0.147451 7 C -0.066769 8 H 0.098194 9 C -0.041989 10 H 0.050520 11 H 0.036102 12 C -0.041795 13 H 0.050481 14 H 0.036080 15 C -0.150313 16 C -0.151419 17 H 0.116782 18 H 0.116869 19 O -0.809959 20 C 1.115352 21 C 1.114978 22 O -0.711015 23 O -0.710916 Sum of APT charges= 0.00041 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041808 2 H 0.000000 3 C 0.032266 4 H 0.000000 5 C -0.041228 6 H 0.000000 7 C 0.031425 8 H 0.000000 9 C 0.044633 10 H 0.000000 11 H 0.000000 12 C 0.044767 13 H 0.000000 14 H 0.000000 15 C -0.033531 16 C -0.034550 17 H 0.000000 18 H 0.000000 19 O -0.809959 20 C 1.115352 21 C 1.114978 22 O -0.711015 23 O -0.710916 Sum of APT charges= 0.00041 Full mass-weighted force constant matrix: Low frequencies --- -805.7507 -4.9401 -4.1522 -2.2228 -0.0103 0.0567 Low frequencies --- 0.1279 62.3039 111.6231 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5073864 23.6471999 8.9877579 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 -- -805.7507 62.3038 111.6231 Red. masses -- 6.6978 4.3307 6.7995 Frc consts -- 2.5620 0.0099 0.0499 IR Inten -- 71.2779 1.5365 3.4279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 3 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 4 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 5 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 6 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.37 0.00 -0.17 7 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 8 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.11 0.00 -0.07 9 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 10 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 11 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 12 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 13 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 14 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 15 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 16 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 17 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 18 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.00 -0.18 19 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 20 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 21 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.21 0.01 0.15 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.5008 166.2071 188.2180 Red. masses -- 7.1883 15.5281 2.2258 Frc consts -- 0.0546 0.2527 0.0465 IR Inten -- 0.2328 0.9944 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.03 0.05 0.00 -0.01 -0.02 0.08 0.00 2 1 0.14 0.08 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 3 6 0.11 0.07 -0.06 0.02 0.00 0.00 -0.09 0.05 0.02 4 1 0.23 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 5 6 -0.08 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 6 1 -0.15 0.08 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 7 6 -0.12 0.07 0.06 0.02 0.00 0.00 0.09 0.05 -0.03 8 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 9 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 10 1 0.07 0.16 0.11 0.01 0.00 0.04 -0.11 -0.24 0.37 11 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 12 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 13 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 14 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 15 6 0.02 -0.18 0.06 0.00 0.00 -0.02 0.01 -0.02 0.00 16 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 18 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 19 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 20 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 21 6 0.12 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 22 8 -0.31 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 23 8 0.32 -0.02 -0.16 0.21 0.01 -0.36 -0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.8151 241.4680 340.3125 Red. masses -- 4.0742 3.2209 3.0431 Frc consts -- 0.1181 0.1106 0.2076 IR Inten -- 4.7029 0.6224 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 2 1 -0.24 0.00 0.26 0.23 0.00 -0.17 0.31 0.00 -0.14 3 6 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 4 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 5 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 6 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 7 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 8 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 9 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 10 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 -0.03 0.00 -0.33 11 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 12 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 13 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.34 14 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 15 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 16 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 17 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 18 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 19 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 20 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 21 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 23 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 10 11 12 A A A Frequencies -- 392.3180 447.5441 492.3377 Red. masses -- 10.8477 7.7063 2.1125 Frc consts -- 0.9837 0.9094 0.3017 IR Inten -- 18.5120 0.2206 0.3129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 3 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 4 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 5 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 6 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 7 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 8 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 9 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 10 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 11 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 12 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 13 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 14 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 15 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 16 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 17 1 0.20 -0.01 0.11 0.08 0.18 -0.37 0.03 0.05 -0.07 18 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 19 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 20 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 21 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 22 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 23 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6664 583.2196 600.5425 Red. masses -- 6.4126 5.5399 5.4345 Frc consts -- 1.1415 1.1102 1.1548 IR Inten -- 11.9103 0.8347 0.8043 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 3 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 4 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 5 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 6 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 0.00 7 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 8 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 9 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 10 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 11 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 12 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 13 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 14 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 15 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 16 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 17 1 -0.31 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 18 1 0.31 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 19 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 20 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 21 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 22 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 23 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.7688 698.3062 732.2341 Red. masses -- 7.2749 12.1302 5.9010 Frc consts -- 1.9690 3.4850 1.8641 IR Inten -- 6.6436 1.3833 5.9620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 3 6 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 4 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 5 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 6 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 7 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 8 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 9 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 10 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 11 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 12 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 13 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 14 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 15 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 16 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 17 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 18 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 19 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 20 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 21 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 22 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 23 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.3118 800.2947 801.7075 Red. masses -- 6.3619 1.2572 1.1399 Frc consts -- 2.2415 0.4744 0.4317 IR Inten -- 2.3021 1.4616 62.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 1 -0.04 -0.03 0.01 -0.13 -0.01 0.07 0.40 -0.06 -0.22 3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 1 -0.13 0.05 0.12 -0.08 0.05 0.04 0.39 -0.08 -0.27 5 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 6 1 0.04 -0.03 -0.01 -0.13 0.01 0.07 0.40 0.06 -0.22 7 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 8 1 0.13 0.05 -0.12 -0.08 -0.05 0.04 0.39 0.08 -0.26 9 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 10 1 0.04 -0.01 0.06 -0.11 0.24 -0.33 -0.03 0.08 -0.13 11 1 -0.03 0.00 0.01 0.35 -0.25 -0.02 0.13 -0.08 -0.01 12 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 13 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.08 -0.13 14 1 0.03 0.00 -0.01 0.35 0.25 -0.02 0.13 0.08 -0.01 15 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.02 16 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.02 17 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 18 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 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 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6943 895.6753 973.8918 Red. masses -- 1.5261 1.1394 1.5933 Frc consts -- 0.6958 0.5386 0.8904 IR Inten -- 1.6665 15.6914 0.1941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 2 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 3 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.07 -0.01 4 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.31 -0.01 0.14 5 6 0.01 0.05 -0.08 -0.05 0.01 0.03 -0.10 0.04 -0.03 6 1 -0.18 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 7 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 8 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 9 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 10 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 -0.12 0.03 -0.14 11 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 12 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 13 1 0.15 0.02 0.20 0.01 0.11 0.09 0.12 0.03 0.14 14 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 15 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 16 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 17 1 -0.02 0.06 0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 18 1 0.01 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.16 -0.31 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 21 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.6613 982.7028 995.0370 Red. masses -- 1.3116 1.4252 1.9033 Frc consts -- 0.7432 0.8109 1.1103 IR Inten -- 1.7899 6.1683 0.0615 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.06 -0.04 -0.06 -0.08 2 1 -0.18 0.00 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 3 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 4 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 5 6 0.06 0.00 0.00 0.11 0.02 -0.06 0.04 -0.06 0.08 6 1 -0.19 -0.01 0.15 -0.49 -0.03 0.26 0.10 -0.08 0.02 7 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 8 1 0.38 0.05 -0.23 0.19 0.03 -0.14 -0.27 0.06 0.14 9 6 -0.01 0.03 -0.03 0.02 0.00 0.00 0.00 -0.04 0.08 10 1 -0.07 -0.16 0.01 0.04 0.02 0.06 -0.11 -0.13 -0.14 11 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 12 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.04 -0.08 13 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 14 1 -0.05 -0.18 0.03 0.02 0.03 -0.01 -0.24 -0.06 -0.08 15 6 -0.01 0.00 0.02 0.03 0.00 -0.02 0.06 0.01 -0.04 16 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 17 1 0.24 0.18 -0.26 -0.22 -0.12 0.22 -0.34 -0.15 0.31 18 1 0.25 -0.19 -0.27 0.21 -0.11 -0.21 0.33 -0.15 -0.31 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 21 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.8376 1060.3855 1071.6299 Red. masses -- 2.1771 1.6502 1.9815 Frc consts -- 1.4381 1.0932 1.3407 IR Inten -- 1.7636 2.2434 7.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.05 0.01 -0.04 0.02 0.00 0.00 2 1 0.08 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 3 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 4 1 0.25 0.09 0.45 -0.22 0.01 0.07 0.04 -0.03 -0.04 5 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 6 1 0.09 0.16 0.08 0.03 0.20 0.17 0.03 0.02 -0.02 7 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 8 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 9 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 10 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.01 0.15 11 1 -0.07 0.18 -0.04 0.40 0.13 0.16 -0.10 0.04 -0.02 12 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 13 1 -0.07 -0.16 -0.08 0.11 0.08 0.20 -0.09 0.01 -0.15 14 1 -0.09 -0.18 -0.04 -0.40 0.13 -0.16 0.10 0.05 0.02 15 6 -0.03 -0.02 -0.05 -0.04 -0.02 0.01 -0.06 -0.03 -0.09 16 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 17 1 -0.04 -0.19 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 18 1 -0.05 0.20 0.11 -0.06 0.18 0.22 0.56 0.30 0.08 19 8 0.03 0.00 0.01 0.00 0.05 0.00 0.00 0.16 0.00 20 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 21 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 22 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0039 1099.5507 1099.6931 Red. masses -- 1.5612 2.4165 1.7802 Frc consts -- 1.1009 1.7214 1.2684 IR Inten -- 5.1857 7.7984 13.9019 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 -0.01 0.00 0.05 2 1 0.02 -0.03 0.01 0.00 -0.03 0.01 0.14 -0.34 0.19 3 6 0.03 0.00 0.00 0.01 0.00 0.00 0.10 0.08 -0.03 4 1 -0.03 0.03 0.16 0.03 0.01 0.06 -0.05 0.11 0.16 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 6 1 0.02 0.03 0.01 -0.01 0.00 0.00 -0.14 -0.34 -0.19 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 8 1 -0.03 -0.03 0.16 0.04 0.00 0.05 0.05 0.11 -0.16 9 6 -0.03 0.03 -0.02 -0.02 0.02 -0.01 -0.10 -0.01 -0.02 10 1 0.05 0.19 0.01 0.00 0.03 0.02 -0.23 -0.18 -0.23 11 1 -0.06 -0.05 -0.05 0.00 0.02 0.00 -0.08 -0.25 -0.10 12 6 -0.03 -0.03 -0.02 -0.01 -0.02 0.00 0.10 -0.01 0.02 13 1 0.05 -0.19 0.01 0.02 -0.04 0.04 0.23 -0.18 0.22 14 1 -0.06 0.05 -0.05 0.01 -0.04 0.01 0.08 -0.25 0.10 15 6 0.10 0.02 0.06 0.13 -0.01 0.10 -0.04 -0.02 0.00 16 6 0.10 -0.02 0.06 0.13 0.01 0.10 0.03 -0.02 -0.01 17 1 -0.28 0.55 -0.16 0.43 -0.41 0.28 0.00 0.14 -0.15 18 1 -0.28 -0.55 -0.16 0.43 0.42 0.29 -0.02 0.11 0.13 19 8 -0.03 0.00 -0.02 -0.16 0.00 -0.10 0.01 0.06 0.00 20 6 -0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 21 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 -0.02 0.00 22 8 -0.02 -0.05 -0.02 -0.04 -0.07 -0.02 0.00 -0.01 0.00 23 8 -0.02 0.05 -0.02 -0.04 0.07 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4162 1170.6619 1181.9717 Red. masses -- 1.2119 1.1505 1.2201 Frc consts -- 0.9698 0.9290 1.0043 IR Inten -- 1.6813 1.5411 0.7358 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 2 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.39 0.25 3 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 4 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 5 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 6 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.39 0.25 7 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 8 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 9 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 10 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 11 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 12 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 13 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 14 1 -0.26 0.35 -0.18 0.05 -0.41 0.09 0.00 -0.11 0.03 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 18 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.4378 1204.1469 1209.2279 Red. masses -- 1.4183 1.1372 3.1621 Frc consts -- 1.2062 0.9715 2.7242 IR Inten -- 1.1313 29.7050 237.7744 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.14 0.07 3 6 0.03 0.08 -0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 4 1 -0.14 0.09 -0.16 0.33 -0.01 0.46 -0.18 0.00 -0.30 5 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 6 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.14 -0.07 7 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 8 1 -0.14 -0.09 -0.16 -0.33 -0.01 -0.46 0.18 0.00 0.30 9 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 10 1 -0.13 -0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 11 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 12 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 13 1 -0.13 0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 14 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 15 6 0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.02 16 6 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 -0.02 17 1 -0.07 -0.01 0.04 0.03 -0.07 0.06 0.33 -0.34 0.16 18 1 -0.07 0.01 0.04 -0.03 -0.07 -0.06 -0.33 -0.34 -0.16 19 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.26 0.00 20 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 21 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4092 1306.5591 1335.6159 Red. masses -- 1.1159 2.8544 1.3217 Frc consts -- 1.0116 2.8710 1.3891 IR Inten -- 2.6843 11.1328 0.0597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 2 1 -0.02 0.04 -0.04 0.01 -0.08 0.05 -0.07 0.39 -0.22 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 4 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 5 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 6 1 -0.02 -0.04 -0.04 -0.01 -0.08 -0.05 0.07 0.39 0.22 7 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 8 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 11 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 14 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 15 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 16 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 17 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 18 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4653 1391.5751 1403.9241 Red. masses -- 1.1136 8.0091 1.4225 Frc consts -- 1.2704 9.1379 1.6520 IR Inten -- 2.7526 207.3148 10.7040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.02 0.02 2 1 0.01 -0.04 0.03 0.00 0.01 0.01 0.01 0.04 0.00 3 6 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 0.04 0.00 4 1 -0.02 -0.01 -0.01 0.03 0.01 0.02 0.09 0.04 0.09 5 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 0.02 6 1 -0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 -0.04 0.00 7 6 0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 -0.04 0.00 8 1 0.02 -0.01 0.01 0.03 -0.01 0.02 0.09 -0.04 0.09 9 6 -0.03 0.05 -0.02 -0.02 -0.01 -0.01 -0.08 -0.08 -0.05 10 1 0.07 -0.25 0.41 0.02 -0.07 0.11 0.11 -0.17 0.42 11 1 0.44 -0.24 -0.08 0.13 -0.04 -0.01 0.48 -0.12 -0.03 12 6 0.03 0.05 0.02 -0.02 0.00 -0.01 -0.08 0.08 -0.05 13 1 -0.07 -0.25 -0.41 0.03 0.10 0.17 0.11 0.17 0.42 14 1 -0.43 -0.24 0.08 0.18 0.07 -0.02 0.48 0.12 -0.03 15 6 0.00 0.00 0.00 0.12 -0.02 0.08 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.12 0.02 0.08 0.00 0.00 -0.01 17 1 0.03 -0.02 0.00 0.23 -0.24 0.18 -0.04 0.02 0.00 18 1 -0.03 -0.01 0.00 0.23 0.24 0.18 -0.04 -0.02 0.00 19 8 0.00 0.00 0.00 0.28 0.00 0.18 -0.01 0.00 -0.01 20 6 0.00 0.00 0.00 -0.34 0.22 -0.24 0.02 -0.01 0.01 21 6 0.00 0.00 0.00 -0.34 -0.22 -0.24 0.02 0.01 0.01 22 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.3276 1441.3651 1480.2237 Red. masses -- 2.1282 2.3173 5.6617 Frc consts -- 2.4869 2.8365 7.3089 IR Inten -- 1.4608 3.1127 98.2145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 2 1 0.00 -0.07 0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 3 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 4 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 5 6 0.00 0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 6 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 7 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 0.15 0.06 0.07 8 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 9 6 0.03 0.21 0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 10 1 -0.05 -0.34 0.24 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 11 1 0.20 -0.37 -0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 12 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 13 1 -0.05 0.34 0.24 0.17 -0.30 0.19 -0.13 0.16 -0.09 14 1 0.20 0.38 -0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 17 1 -0.02 0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 18 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -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 -- 1545.0085 1672.6275 1695.4179 Red. masses -- 4.5404 9.5428 8.4365 Frc consts -- 6.3857 15.7299 14.2879 IR Inten -- 2.7910 13.5335 18.2287 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 0.11 -0.07 0.43 -0.17 -0.14 0.19 -0.31 2 1 0.13 -0.15 0.32 -0.02 0.02 0.06 -0.04 -0.30 0.00 3 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 0.21 -0.14 0.34 4 1 0.19 0.05 0.34 0.04 -0.10 0.12 -0.11 -0.15 -0.08 5 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 0.14 0.19 0.31 6 1 0.13 0.15 0.32 -0.02 -0.02 0.06 0.04 -0.30 0.00 7 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 -0.21 -0.13 -0.34 8 1 0.19 -0.05 0.34 0.04 0.10 0.12 0.11 -0.15 0.08 9 6 0.06 0.03 0.06 -0.03 0.01 -0.01 -0.07 -0.01 -0.06 10 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 -0.03 -0.01 -0.04 11 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 -0.14 -0.05 -0.04 12 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 0.07 -0.01 0.06 13 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 0.03 -0.01 0.04 14 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 0.14 -0.05 0.04 15 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 0.02 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 -0.02 0.01 0.00 17 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 -0.05 -0.01 0.04 18 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 0.05 -0.01 -0.04 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 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3716 2175.7899 2985.3937 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1674 35.9182 5.7036 IR Inten -- 616.7062 199.8322 0.5097 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 -0.01 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 0.01 -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 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 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 -0.01 -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 0.04 0.00 -0.05 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 15 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 16 6 -0.04 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 17 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 0.07 -0.03 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 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 21 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9162 3078.3206 3079.2184 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8241 5.8567 5.8769 IR Inten -- 11.2861 6.3300 2.0348 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 0.01 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 0.01 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 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 10 1 0.51 -0.20 -0.21 0.32 -0.11 -0.16 0.37 -0.13 -0.18 11 1 0.00 0.14 -0.36 -0.04 -0.19 0.53 -0.04 -0.19 0.55 12 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 13 1 0.51 0.20 -0.21 0.35 0.12 -0.17 -0.35 -0.12 0.17 14 1 0.00 -0.14 -0.36 -0.04 0.20 0.57 0.04 -0.18 -0.51 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 -- 3164.5983 3165.5615 3179.2715 Red. masses -- 1.0786 1.0774 1.0779 Frc consts -- 6.3640 6.3612 6.4192 IR Inten -- 48.9652 10.8224 46.6266 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.01 0.02 0.03 0.04 2 1 -0.07 -0.08 -0.11 -0.09 -0.10 -0.15 -0.31 -0.34 -0.51 3 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 0.00 0.01 0.00 4 1 0.09 0.64 -0.07 0.10 0.70 -0.07 -0.02 -0.16 0.02 5 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 6 1 0.08 -0.09 0.13 -0.08 0.09 -0.13 0.31 -0.35 0.51 7 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 8 1 -0.10 0.71 0.07 0.09 -0.63 -0.07 0.02 -0.16 -0.02 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 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.01 0.00 0.00 -0.01 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 -- 3189.6481 3219.9295 3226.7438 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5148 6.6008 6.6709 IR Inten -- 73.6677 52.8598 86.2516 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 0.30 0.34 0.50 0.00 0.00 0.00 0.01 0.01 0.02 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.19 -0.02 0.00 0.02 0.00 0.00 0.03 0.00 5 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.30 -0.34 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.18 -0.02 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 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 16 6 0.00 0.00 0.00 0.02 -0.03 0.04 0.02 -0.04 0.04 17 1 0.01 0.02 0.02 0.28 0.42 0.51 -0.27 -0.41 -0.49 18 1 0.01 -0.02 0.02 -0.27 0.41 -0.49 -0.28 0.42 -0.51 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 -- 1434.826562103.301832772.49400 X 0.99984 -0.00001 0.01763 Y 0.00001 1.00000 0.00001 Z -0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25781 0.85805 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485705.4 (Joules/Mol) 116.08638 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.64 160.60 163.30 239.13 270.80 (Kelvin) 319.14 347.42 489.63 564.46 643.92 708.36 790.85 839.12 864.05 975.16 1004.71 1053.52 1112.62 1151.44 1153.48 1265.68 1288.68 1401.21 1410.95 1413.89 1431.63 1523.43 1525.66 1541.83 1574.03 1582.01 1582.21 1676.77 1684.32 1700.59 1728.60 1732.50 1739.81 1784.67 1879.84 1921.65 2002.01 2002.16 2019.93 2026.27 2073.80 2129.71 2222.92 2406.53 2439.33 3020.52 3130.47 4295.31 4327.72 4429.01 4430.30 4553.15 4554.53 4574.26 4589.19 4632.75 4642.56 Zero-point correction= 0.184995 (Hartree/Particle) Thermal correction to Energy= 0.195185 Thermal correction to Enthalpy= 0.196130 Thermal correction to Gibbs Free Energy= 0.148848 Sum of electronic and zero-point Energies= 0.133401 Sum of electronic and thermal Energies= 0.143591 Sum of electronic and thermal Enthalpies= 0.144535 Sum of electronic and thermal Free Energies= 0.097254 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.447 99.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.703 33.485 27.569 Vibration 1 0.597 1.972 4.383 Vibration 2 0.607 1.940 3.240 Vibration 3 0.607 1.938 3.208 Vibration 4 0.624 1.884 2.478 Vibration 5 0.633 1.856 2.245 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.342465D-68 -68.465383 -157.647371 Total V=0 0.423086D+17 16.626429 38.283768 Vib (Bot) 0.354135D-82 -82.450831 -189.850055 Vib (Bot) 1 0.331354D+01 0.520293 1.198018 Vib (Bot) 2 0.183421D+01 0.263450 0.606616 Vib (Bot) 3 0.180313D+01 0.256028 0.589526 Vib (Bot) 4 0.121398D+01 0.084213 0.193908 Vib (Bot) 5 0.106403D+01 0.026954 0.062063 Vib (Bot) 6 0.891070D+00 -0.050088 -0.115332 Vib (Bot) 7 0.811492D+00 -0.090716 -0.208881 Vib (Bot) 8 0.545523D+00 -0.263187 -0.606010 Vib (Bot) 9 0.456856D+00 -0.340221 -0.783387 Vib (Bot) 10 0.383937D+00 -0.415740 -0.957278 Vib (Bot) 11 0.336085D+00 -0.473551 -1.090391 Vib (Bot) 12 0.285596D+00 -0.544247 -1.253175 Vib (Bot) 13 0.260435D+00 -0.584301 -1.345404 Vib (Bot) 14 0.248503D+00 -0.604669 -1.392302 Vib (V=0) 0.437503D+03 2.640981 6.081084 Vib (V=0) 1 0.385105D+01 0.585580 1.348347 Vib (V=0) 2 0.240114D+01 0.380418 0.875944 Vib (V=0) 3 0.237117D+01 0.374963 0.863385 Vib (V=0) 4 0.181292D+01 0.258379 0.594939 Vib (V=0) 5 0.167565D+01 0.224184 0.516203 Vib (V=0) 6 0.152177D+01 0.182348 0.419872 Vib (V=0) 7 0.145316D+01 0.162314 0.373742 Vib (V=0) 8 0.124000D+01 0.093421 0.215109 Vib (V=0) 9 0.117729D+01 0.070882 0.163212 Vib (V=0) 10 0.113040D+01 0.053233 0.122574 Vib (V=0) 11 0.110246D+01 0.042361 0.097540 Vib (V=0) 12 0.107582D+01 0.031738 0.073080 Vib (V=0) 13 0.106376D+01 0.026844 0.061810 Vib (V=0) 14 0.105835D+01 0.024629 0.056710 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103546D+07 6.015132 13.850354 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004722 -0.000032478 0.000016474 2 1 -0.000003878 0.000001652 0.000001131 3 6 0.000007473 -0.000005081 -0.000038591 4 1 0.000005614 0.000000264 -0.000001675 5 6 0.000006221 0.000027703 0.000004550 6 1 -0.000001887 -0.000000152 -0.000003391 7 6 -0.000023017 -0.000005042 0.000007801 8 1 0.000008079 0.000004842 -0.000005719 9 6 -0.000004662 0.000002044 0.000008689 10 1 0.000002329 -0.000001798 0.000000066 11 1 -0.000002128 0.000001401 -0.000001957 12 6 -0.000011777 -0.000007713 0.000002355 13 1 0.000004321 0.000004083 0.000000982 14 1 -0.000000809 0.000006502 0.000006097 15 6 0.000028101 -0.000010758 -0.000026803 16 6 -0.000019972 0.000020768 0.000026928 17 1 0.000003049 -0.000000071 0.000002337 18 1 0.000001907 -0.000002283 -0.000004750 19 8 0.000004981 -0.000001572 -0.000003788 20 6 -0.000001088 -0.000011162 -0.000001947 21 6 -0.000010914 0.000007297 0.000005960 22 8 -0.000001502 0.000003009 0.000003682 23 8 0.000004838 -0.000001456 0.000001567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038591 RMS 0.000011197 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) -0.000032( 24) 0.000016( 47) 2 H -0.000004( 2) 0.000002( 25) 0.000001( 48) 3 C 0.000007( 3) -0.000005( 26) -0.000039( 49) 4 H 0.000006( 4) 0.000000( 27) -0.000002( 50) 5 C 0.000006( 5) 0.000028( 28) 0.000005( 51) 6 H -0.000002( 6) 0.000000( 29) -0.000003( 52) 7 C -0.000023( 7) -0.000005( 30) 0.000008( 53) 8 H 0.000008( 8) 0.000005( 31) -0.000006( 54) 9 C -0.000005( 9) 0.000002( 32) 0.000009( 55) 10 H 0.000002( 10) -0.000002( 33) 0.000000( 56) 11 H -0.000002( 11) 0.000001( 34) -0.000002( 57) 12 C -0.000012( 12) -0.000008( 35) 0.000002( 58) 13 H 0.000004( 13) 0.000004( 36) 0.000001( 59) 14 H -0.000001( 14) 0.000007( 37) 0.000006( 60) 15 C 0.000028( 15) -0.000011( 38) -0.000027( 61) 16 C -0.000020( 16) 0.000021( 39) 0.000027( 62) 17 H 0.000003( 17) 0.000000( 40) 0.000002( 63) 18 H 0.000002( 18) -0.000002( 41) -0.000005( 64) 19 O 0.000005( 19) -0.000002( 42) -0.000004( 65) 20 C -0.000001( 20) -0.000011( 43) -0.000002( 66) 21 C -0.000011( 21) 0.000007( 44) 0.000006( 67) 22 O -0.000002( 22) 0.000003( 45) 0.000004( 68) 23 O 0.000005( 23) -0.000001( 46) 0.000002( 69) ------------------------------------------------------------------------ Internal Forces: Max 0.000038591 RMS 0.000011197 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 --- -0.25741 0.00075 0.00298 0.00340 0.00466 Eigenvalues --- 0.00932 0.00995 0.01145 0.01647 0.01705 Eigenvalues --- 0.02935 0.03024 0.03834 0.03913 0.04341 Eigenvalues --- 0.04618 0.04769 0.05300 0.05523 0.05531 Eigenvalues --- 0.05631 0.06250 0.06624 0.07483 0.08463 Eigenvalues --- 0.09154 0.10034 0.11302 0.11863 0.12963 Eigenvalues --- 0.14997 0.16144 0.17485 0.19883 0.21555 Eigenvalues --- 0.22721 0.23165 0.25779 0.25996 0.26861 Eigenvalues --- 0.29092 0.33856 0.43759 0.44609 0.56170 Eigenvalues --- 0.63965 0.63983 0.70183 0.76463 0.77077 Eigenvalues --- 0.77356 0.82141 0.86378 0.94026 0.94885 Eigenvalues --- 0.95539 0.95818 1.09946 1.23559 1.35558 Eigenvalues --- 1.35982 2.24407 2.38264 Eigenvalue 1 out of range, new value = 0.257411 Eigenvector: 1 X1 -0.04764 Y1 0.11681 Z1 -0.06366 X2 0.04455 Y2 -0.01696 Z2 -0.02166 X3 -0.30821 Y3 0.09725 Z3 0.32500 X4 -0.01426 Y4 0.01228 Z4 0.00607 X5 -0.04766 Y5 -0.11683 Z5 -0.06364 X6 0.04455 Y6 0.01698 Z6 -0.02161 X7 -0.30874 Y7 -0.09756 Z7 0.32547 X8 -0.01420 Y8 -0.01234 Z8 0.00604 X9 0.01069 Y9 -0.00095 Z9 0.01098 X10 -0.01646 Y10 -0.00907 Z10 -0.01083 X11 0.01659 Y11 0.00406 Z11 0.01557 X12 0.01067 Y12 0.00097 Z12 0.01098 X13 -0.01652 Y13 0.00908 Z13 -0.01086 X14 0.01662 Y14 -0.00407 Z14 0.01558 X15 0.33315 Y15 0.15795 Z15 -0.34105 X16 0.33271 Y16 -0.15771 Z16 -0.34071 X17 -0.07421 Y17 -0.03402 Z17 0.06163 X18 -0.07409 Y18 0.03398 Z18 0.06163 X19 0.02198 Y19 0.00003 Z19 0.04792 X20 0.03356 Y20 0.00018 Z20 0.00950 X21 0.03354 Y21 -0.00015 Z21 0.00938 X22 -0.01030 Y22 0.01018 Z22 0.00339 X23 -0.01034 Y23 -0.01014 Z23 0.00338 Angle between quadratic step and forces= 69.77 degrees. Linear search not attempted -- first point. TrRot= -0.000013 0.000021 0.000038 0.000007 -0.000015 0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.59966 0.00000 0.00000 0.00024 0.00017 -1.59949 Y1 1.32014 -0.00003 0.00000 -0.00009 -0.00009 1.32005 Z1 2.71411 0.00002 0.00000 -0.00028 -0.00026 2.71385 X2 -0.66051 0.00000 0.00000 0.00024 0.00013 -0.66038 Y2 2.37025 0.00000 0.00000 0.00005 0.00006 2.37030 Z2 4.24419 0.00000 0.00000 -0.00037 -0.00034 4.24385 X3 -2.46389 0.00001 0.00000 0.00053 0.00048 -2.46341 Y3 2.56491 -0.00001 0.00000 -0.00021 -0.00022 2.56469 Z3 0.56161 -0.00004 0.00000 -0.00060 -0.00060 0.56101 X4 -2.18049 0.00001 0.00000 0.00075 0.00067 -2.17982 Y4 4.61909 0.00000 0.00000 -0.00024 -0.00024 4.61885 Z4 0.36289 0.00000 0.00000 -0.00068 -0.00068 0.36221 X5 -1.59930 0.00001 0.00000 0.00000 -0.00004 -1.59935 Y5 -1.32029 0.00003 0.00000 -0.00002 -0.00002 -1.32031 Z5 2.71382 0.00000 0.00000 -0.00005 -0.00004 2.71378 X6 -0.66014 0.00000 0.00000 0.00006 0.00001 -0.66013 Y6 -2.37053 0.00000 0.00000 -0.00003 -0.00001 -2.37055 Z6 4.24380 0.00000 0.00000 -0.00010 -0.00008 4.24373 X7 -2.46276 -0.00002 0.00000 -0.00039 -0.00038 -2.46314 Y7 -2.56480 -0.00001 0.00000 -0.00012 -0.00013 -2.56493 Z7 0.56072 0.00001 0.00000 0.00016 0.00016 0.56088 X8 -2.17929 0.00001 0.00000 -0.00009 -0.00004 -2.17933 Y8 -4.61901 0.00000 0.00000 -0.00003 -0.00004 -4.61905 Z8 0.36207 -0.00001 0.00000 -0.00010 -0.00010 0.36197 X9 -4.53858 0.00000 0.00000 -0.00002 -0.00003 -4.53862 Y9 1.43885 0.00000 0.00000 -0.00002 -0.00006 1.43879 Z9 -0.97505 0.00001 0.00000 0.00001 -0.00003 -0.97507 X10 -6.38068 0.00000 0.00000 0.00028 0.00024 -6.38044 Y10 2.13405 0.00000 0.00000 0.00024 0.00018 2.13422 Z10 -0.16760 0.00000 0.00000 0.00043 0.00037 -0.16722 X11 -4.44503 0.00000 0.00000 -0.00042 -0.00042 -4.44546 Y11 2.16257 0.00000 0.00000 -0.00017 -0.00021 2.16236 Z11 -2.96662 0.00000 0.00000 -0.00007 -0.00010 -2.96673 X12 -4.53813 -0.00001 0.00000 -0.00036 -0.00033 -4.53846 Y12 -1.43911 -0.00001 0.00000 -0.00003 -0.00007 -1.43918 Z12 -0.97536 0.00000 0.00000 0.00024 0.00021 -0.97515 X13 -6.37986 0.00000 0.00000 -0.00037 -0.00035 -6.38021 Y13 -2.13507 0.00000 0.00000 0.00029 0.00023 -2.13484 Z13 -0.16773 0.00000 0.00000 0.00045 0.00039 -0.16734 X14 -4.44474 0.00000 0.00000 -0.00055 -0.00049 -4.44522 Y14 -2.16246 0.00001 0.00000 -0.00013 -0.00017 -2.16263 Z14 -2.96711 0.00001 0.00000 0.00030 0.00026 -2.96684 X15 0.52392 0.00003 0.00000 0.00031 0.00035 0.52427 Y15 -1.33081 -0.00001 0.00000 0.00002 0.00005 -1.33076 Z15 -1.93875 -0.00003 0.00000 -0.00033 -0.00029 -1.93904 X16 0.52417 -0.00002 0.00000 -0.00005 -0.00005 0.52412 Y16 1.33087 0.00002 0.00000 0.00006 0.00009 1.33096 Z16 -1.93904 0.00003 0.00000 0.00003 0.00007 -1.93897 X17 -0.26840 0.00000 0.00000 0.00011 0.00019 -0.26821 Y17 -2.54901 0.00000 0.00000 -0.00005 -0.00003 -2.54904 Z17 -3.40635 0.00000 0.00000 -0.00011 -0.00008 -3.40643 X18 -0.26882 0.00000 0.00000 0.00034 0.00034 -0.26848 Y18 2.54926 0.00000 0.00000 -0.00004 -0.00002 2.54924 Z18 -3.40603 0.00000 0.00000 -0.00030 -0.00027 -3.40630 X19 4.07233 0.00000 0.00000 0.00000 -0.00002 4.07231 Y19 0.00007 0.00000 0.00000 0.00009 0.00016 0.00023 Z19 0.41284 0.00000 0.00000 0.00006 0.00016 0.41300 X20 2.77228 0.00000 0.00000 -0.00013 -0.00017 2.77212 Y20 2.15363 -0.00001 0.00000 0.00004 0.00010 2.15373 Z20 -0.45984 0.00000 0.00000 0.00027 0.00035 -0.45949 X21 2.77223 -0.00001 0.00000 0.00010 0.00012 2.77235 Y21 -2.15348 0.00001 0.00000 0.00006 0.00012 -2.15336 Z21 -0.45957 0.00001 0.00000 -0.00010 -0.00002 -0.45960 X22 3.68439 0.00000 0.00000 -0.00049 -0.00056 3.68382 Y22 4.19426 0.00000 0.00000 0.00009 0.00016 4.19442 Z22 0.10912 0.00000 0.00000 0.00070 0.00079 0.10992 X23 3.68407 0.00000 0.00000 0.00016 0.00020 3.68427 Y23 -4.19416 0.00000 0.00000 0.00011 0.00018 -4.19398 Z23 0.10960 0.00000 0.00000 0.00000 0.00010 0.10970 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-3.812796D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 12:04:58 2011.