Entering Gaussian System, Link 0=g03 Initial command: /home/gaussian/g03/l1.exe /disk2/scratch2/Gau-16605.inp -scrdir=/disk2/scratch2/ Entering Link 1 = /home/gaussian/g03/l1.exe PID= 16606. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, 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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 29-Sep-2004 ********************************************* %chk=octadieneCHOinTS.chk -------------------------------------------------------- # b3lyp/6-31g(d) guess=read geom=checkpoint freq=noraman -------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- 1-formylyloctadiene TS inward ----------------------------- Redundant internal coordinates taken from checkpoint file: octadieneCHOinTS.chk Charge = 0 Multiplicity = 1 C,0,1.4490026621,0.655969478,-0.2880727356 C,0,1.3840008757,0.7176338959,1.1018715684 H,0,2.3435803091,0.8137365938,1.6116964436 C,0,0.2824399807,0.6183823983,1.970360566 H,0,0.5141639068,0.9505606752,2.9825228561 C,0,-1.0257509732,0.1291507599,1.8639692213 H,0,-1.5877731233,0.3302303619,2.7767605691 C,0,-1.836500886,-0.5693475517,0.9337220144 H,0,-2.8714631132,-0.6095609084,1.2735189343 C,0,-1.6654301007,-1.1883297367,-0.3027216734 H,0,-2.6020282684,-1.4522601979,-0.7936177558 C,0,-0.510270445,-1.5079551183,-1.0407061373 H,0,-0.6604358803,-1.7089655189,-2.1004545491 C,0,0.7823448046,-1.5564658576,-0.5541810164 H,0,0.9561382002,-1.6636285515,0.5068987605 H,0,1.590224448,-1.8744570057,-1.2064375922 H,0,2.4348231843,0.6510307411,-0.7500344794 C,0,0.4049925135,1.2142949363,-1.1715326257 O,0,0.6089642626,1.5110100956,-2.3349154533 H,0,-0.5779143538,1.3952338205,-0.6977846508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.4772 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4007 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0906 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4179 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0901 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.3933 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.4075 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.089 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.382 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.2178 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.106 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 117.7687 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 123.1683 calculate D2E/DX2 analytically ! ! A3 A(17,1,18) 112.8238 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.4197 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 130.5222 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 113.9941 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 112.6675 calculate D2E/DX2 analytically ! ! A8 A(2,4,6) 135.1798 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 112.0523 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 110.6899 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 139.1032 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 110.197 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 110.8881 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 136.958 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 112.1371 calculate D2E/DX2 analytically ! ! A16 A(8,10,11) 113.6897 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 131.8316 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 114.464 calculate D2E/DX2 analytically ! ! A19 A(10,12,13) 116.0371 calculate D2E/DX2 analytically ! ! A20 A(10,12,14) 126.2284 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 117.7144 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 119.9749 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 119.6477 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.1759 calculate D2E/DX2 analytically ! ! A25 A(1,18,19) 123.027 calculate D2E/DX2 analytically ! ! A26 A(1,18,20) 115.7047 calculate D2E/DX2 analytically ! ! A27 A(19,18,20) 121.2097 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 3.3488 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,4) -173.5261 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -146.8619 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,4) 36.2632 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,19) 158.3184 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,20) -18.9251 calculate D2E/DX2 analytically ! ! D7 D(17,1,18,19) 6.8041 calculate D2E/DX2 analytically ! ! D8 D(17,1,18,20) -170.4394 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) -165.6908 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,6) 18.3582 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,5) 17.3986 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,6) -158.5524 calculate D2E/DX2 analytically ! ! D13 D(2,4,6,7) -175.0047 calculate D2E/DX2 analytically ! ! D14 D(2,4,6,8) 6.3193 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 9.0263 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -169.6496 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -172.4971 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 5.8307 calculate D2E/DX2 analytically ! ! D19 D(7,6,8,9) 8.8226 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,10) -172.8496 calculate D2E/DX2 analytically ! ! D21 D(6,8,10,11) -168.5119 calculate D2E/DX2 analytically ! ! D22 D(6,8,10,12) 9.9869 calculate D2E/DX2 analytically ! ! D23 D(9,8,10,11) 9.8014 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,12) -171.6998 calculate D2E/DX2 analytically ! ! D25 D(8,10,12,13) -161.7688 calculate D2E/DX2 analytically ! ! D26 D(8,10,12,14) 16.5516 calculate D2E/DX2 analytically ! ! D27 D(11,10,12,13) 16.7209 calculate D2E/DX2 analytically ! ! D28 D(11,10,12,14) -164.9587 calculate D2E/DX2 analytically ! ! D29 D(10,12,14,15) 20.2406 calculate D2E/DX2 analytically ! ! D30 D(10,12,14,16) 176.3384 calculate D2E/DX2 analytically ! ! D31 D(13,12,14,15) -161.4641 calculate D2E/DX2 analytically ! ! D32 D(13,12,14,16) -5.3663 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.449003 0.655969 -0.288073 2 6 0 1.384001 0.717634 1.101872 3 1 0 2.343580 0.813737 1.611696 4 6 0 0.282440 0.618382 1.970361 5 1 0 0.514164 0.950561 2.982523 6 6 0 -1.025751 0.129151 1.863969 7 1 0 -1.587773 0.330230 2.776761 8 6 0 -1.836501 -0.569348 0.933722 9 1 0 -2.871463 -0.609561 1.273519 10 6 0 -1.665430 -1.188330 -0.302722 11 1 0 -2.602028 -1.452260 -0.793618 12 6 0 -0.510270 -1.507955 -1.040706 13 1 0 -0.660436 -1.708966 -2.100455 14 6 0 0.782345 -1.556466 -0.554181 15 1 0 0.956138 -1.663629 0.506899 16 1 0 1.590224 -1.874457 -1.206438 17 1 0 2.434823 0.651031 -0.750034 18 6 0 0.404993 1.214295 -1.171533 19 8 0 0.608964 1.511010 -2.334915 20 1 0 -0.577914 1.395234 -0.697785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392829 0.000000 3 H 2.105774 1.090848 0.000000 4 C 2.542204 1.406258 2.101215 0.000000 5 H 3.414309 2.085119 2.290120 1.090188 0.000000 6 C 3.321630 2.594997 3.447418 1.400725 2.072972 7 H 4.326814 3.433187 4.128764 2.056942 2.201201 8 C 3.713316 3.472208 4.454846 2.641067 3.468909 9 H 4.765140 4.460928 5.416347 3.455508 4.100871 10 C 3.619578 3.860649 4.872928 3.496471 4.485344 11 H 4.594677 4.918307 5.948052 4.499699 5.453755 12 C 3.014594 3.623831 4.535411 3.770441 4.824949 13 H 3.650668 4.508104 5.400760 4.783001 5.855717 14 C 2.325966 2.876809 3.570202 3.369448 4.343429 15 H 2.501086 2.491479 3.046787 2.793414 3.627401 16 H 2.695625 3.477032 3.966839 4.244596 5.165851 17 H 1.088703 2.130310 2.369087 3.469059 4.208400 18 C 1.477222 2.524578 3.415397 3.200254 4.163851 19 O 2.371987 3.611320 4.367016 4.408946 5.347732 20 H 2.196080 2.747183 3.769214 2.909073 3.864587 6 7 8 9 10 6 C 0.000000 7 H 1.090637 0.000000 8 C 1.417948 2.065889 0.000000 9 H 2.073880 2.188790 1.090058 0.000000 10 C 2.615243 3.434424 1.393269 2.067371 0.000000 11 H 3.471063 4.117473 2.085490 2.248509 1.089887 12 C 3.373866 4.371841 2.556998 3.426074 1.407542 13 H 4.385064 5.367076 3.447910 4.181032 2.124363 14 C 3.458029 4.502472 3.169639 4.193737 2.488043 15 H 2.997263 3.949586 3.029598 4.043426 2.784603 16 H 4.503906 5.552133 4.245708 5.258974 3.447718 17 H 4.368174 5.359336 4.750639 5.817262 4.516128 18 C 3.526873 4.510178 3.554964 4.476593 3.288478 19 O 4.713010 5.687629 4.581722 5.443436 4.072974 20 H 2.892422 3.771805 2.847004 3.628444 2.830824 11 12 13 14 15 11 H 0.000000 12 C 2.107037 0.000000 13 H 2.354464 1.089046 0.000000 14 C 3.394432 1.381996 2.120338 0.000000 15 H 3.794281 2.137679 3.068169 1.080545 0.000000 16 H 4.233634 2.138661 2.427370 1.085922 1.839031 17 H 5.458535 3.663234 4.119933 2.764432 3.020602 18 C 4.036770 2.874973 3.247073 2.863675 3.376883 19 O 4.633254 3.470132 3.469091 3.551124 4.274900 20 H 3.494917 2.924154 3.407396 3.253223 3.627839 16 17 18 19 20 16 H 0.000000 17 H 2.701803 0.000000 18 C 3.308532 2.148288 0.000000 19 O 3.701043 2.566159 1.217828 0.000000 20 H 3.956063 3.103733 1.106021 2.025409 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274086 0.918165 0.382842 2 6 0 0.225424 1.826110 0.509001 3 1 0 0.435135 2.700888 1.126040 4 6 0 -1.090735 1.776098 0.016270 5 1 0 -1.595968 2.740716 0.068832 6 6 0 -1.934274 0.766065 -0.463633 7 1 0 -2.869644 1.188283 -0.832827 8 6 0 -1.948624 -0.645657 -0.595583 9 1 0 -2.813861 -0.973356 -1.171954 10 6 0 -1.140220 -1.712724 -0.209519 11 1 0 -1.407208 -2.657778 -0.682220 12 6 0 -0.031002 -1.785731 0.653893 13 1 0 0.600981 -2.666163 0.546848 14 6 0 0.340182 -0.837938 1.588679 15 1 0 -0.382919 -0.117798 1.943786 16 1 0 1.185169 -1.030851 2.242903 17 1 0 2.186335 1.115820 0.943208 18 6 0 1.513291 0.124547 -0.839916 19 8 0 2.594992 -0.363541 -1.113407 20 1 0 0.653270 0.034967 -1.529569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6311850 1.2722267 0.9648714 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.0628701786 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 170 RedAO= T NBF= 170 NBsUse= 170 1.00D-06 NBFU= 170 Initial guess read from the checkpoint file: octadieneCHOinTS.chk 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) (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) (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) (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) (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) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -424.091707347 A.U. after 1 cycles Convg = 0.4073D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 170 NBasis= 170 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 170 NOA= 36 NOB= 36 NVA= 134 NVB= 134 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 63 IRICut= 63 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 63 degrees of freedom in the 1st order CPHF. 60 vectors were produced by pass 0. AX will form 60 AO Fock derivatives at one time. 60 vectors were produced by pass 1. 60 vectors were produced by pass 2. 60 vectors were produced by pass 3. 60 vectors were produced by pass 4. 43 vectors were produced by pass 5. 4 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.60D-15 Conv= 1.00D-12. Inverted reduced A of dimension 349 with in-core refinement. Isotropic polarizability for W= 0.000000 104.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13216 -10.26395 -10.21019 -10.20950 -10.20805 Alpha occ. eigenvalues -- -10.20725 -10.20405 -10.20376 -10.20304 -10.20073 Alpha occ. eigenvalues -- -1.02753 -0.83436 -0.80315 -0.77708 -0.71971 Alpha occ. eigenvalues -- -0.68074 -0.63018 -0.58205 -0.55504 -0.51675 Alpha occ. eigenvalues -- -0.49781 -0.47928 -0.46127 -0.44826 -0.41961 Alpha occ. eigenvalues -- -0.41342 -0.39458 -0.38856 -0.38151 -0.35592 Alpha occ. eigenvalues -- -0.35135 -0.33922 -0.32300 -0.24778 -0.23480 Alpha occ. eigenvalues -- -0.22741 Alpha virt. eigenvalues -- -0.07084 -0.03933 0.00753 0.06610 0.09994 Alpha virt. eigenvalues -- 0.10613 0.11081 0.12196 0.14728 0.15365 Alpha virt. eigenvalues -- 0.16415 0.18673 0.19148 0.20243 0.20867 Alpha virt. eigenvalues -- 0.25603 0.26907 0.29113 0.31353 0.33380 Alpha virt. eigenvalues -- 0.34997 0.40635 0.43262 0.46047 0.49816 Alpha virt. eigenvalues -- 0.50665 0.51360 0.53225 0.55084 0.56727 Alpha virt. eigenvalues -- 0.58586 0.59887 0.60296 0.61938 0.62495 Alpha virt. eigenvalues -- 0.63321 0.65008 0.65822 0.68264 0.69932 Alpha virt. eigenvalues -- 0.70784 0.73493 0.75682 0.79928 0.81186 Alpha virt. eigenvalues -- 0.82418 0.83338 0.85286 0.85876 0.86494 Alpha virt. eigenvalues -- 0.87563 0.88381 0.88694 0.89428 0.91239 Alpha virt. eigenvalues -- 0.94278 0.95036 0.98161 0.99120 1.01266 Alpha virt. eigenvalues -- 1.03381 1.04380 1.05869 1.11144 1.11690 Alpha virt. eigenvalues -- 1.13788 1.17218 1.20860 1.24396 1.30500 Alpha virt. eigenvalues -- 1.32813 1.36180 1.45500 1.47119 1.48834 Alpha virt. eigenvalues -- 1.49239 1.53958 1.56176 1.56573 1.57557 Alpha virt. eigenvalues -- 1.61316 1.64227 1.67693 1.70295 1.78004 Alpha virt. eigenvalues -- 1.80698 1.81004 1.86290 1.87076 1.89828 Alpha virt. eigenvalues -- 1.91536 1.95033 1.97011 1.97616 2.02192 Alpha virt. eigenvalues -- 2.02996 2.06320 2.07000 2.11307 2.14305 Alpha virt. eigenvalues -- 2.15600 2.17974 2.19301 2.22807 2.27280 Alpha virt. eigenvalues -- 2.35877 2.37727 2.42066 2.45394 2.47266 Alpha virt. eigenvalues -- 2.52520 2.56267 2.56885 2.60707 2.61642 Alpha virt. eigenvalues -- 2.65951 2.71329 2.79311 2.83592 2.93446 Alpha virt. eigenvalues -- 2.96918 3.01168 3.08863 3.33345 3.88495 Alpha virt. eigenvalues -- 4.07044 4.12307 4.14632 4.27426 4.29422 Alpha virt. eigenvalues -- 4.33072 4.50250 4.54737 4.73620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.361553 0.422978 -0.046942 -0.044980 0.005671 -0.011672 2 C 0.422978 4.977921 0.355551 0.516262 -0.046787 -0.043079 3 H -0.046942 0.355551 0.588817 -0.036107 -0.007961 0.005387 4 C -0.044980 0.516262 -0.036107 4.905180 0.350778 0.541569 5 H 0.005671 -0.046787 -0.007961 0.350778 0.606691 -0.034611 6 C -0.011672 -0.043079 0.005387 0.541569 -0.034611 4.893843 7 H -0.000031 0.006740 -0.000220 -0.042807 -0.012607 0.349569 8 C 0.003742 -0.009150 0.000058 -0.046605 0.006050 0.511442 9 H -0.000035 -0.000073 0.000002 0.006525 -0.000214 -0.039484 10 C -0.003252 0.002451 -0.000067 -0.007555 -0.000034 -0.043675 11 H -0.000023 -0.000033 0.000000 -0.000022 0.000002 0.005999 12 C -0.012181 -0.003234 0.000048 0.002468 -0.000041 -0.011246 13 H 0.000456 0.000000 0.000002 -0.000071 0.000000 0.000058 14 C 0.058918 -0.018803 0.001175 -0.008010 0.000061 0.003926 15 H -0.016355 -0.005412 0.000239 0.002444 -0.000168 0.003190 16 H -0.002814 0.000859 -0.000095 0.000250 -0.000002 -0.000058 17 H 0.336612 -0.030170 -0.008005 0.005122 -0.000193 0.000011 18 C 0.326246 -0.012251 0.003689 -0.008074 0.000065 0.001419 19 O -0.065637 0.004005 -0.000061 0.000031 0.000001 0.000012 20 H -0.116913 0.008175 -0.000202 0.002188 -0.000011 0.004033 7 8 9 10 11 12 1 C -0.000031 0.003742 -0.000035 -0.003252 -0.000023 -0.012181 2 C 0.006740 -0.009150 -0.000073 0.002451 -0.000033 -0.003234 3 H -0.000220 0.000058 0.000002 -0.000067 0.000000 0.000048 4 C -0.042807 -0.046605 0.006525 -0.007555 -0.000022 0.002468 5 H -0.012607 0.006050 -0.000214 -0.000034 0.000002 -0.000041 6 C 0.349569 0.511442 -0.039484 -0.043675 0.005999 -0.011246 7 H 0.615474 -0.041591 -0.012989 0.006555 -0.000211 -0.000035 8 C -0.041591 4.902140 0.350915 0.550944 -0.036423 -0.043793 9 H -0.012989 0.350915 0.614093 -0.044990 -0.010918 0.006589 10 C 0.006555 0.550944 -0.044990 4.878299 0.351790 0.524824 11 H -0.000211 -0.036423 -0.010918 0.351790 0.601772 -0.048892 12 C -0.000035 -0.043793 0.006589 0.524824 -0.048892 4.829619 13 H 0.000003 0.005594 -0.000195 -0.035660 -0.006795 0.364719 14 C -0.000068 -0.013450 -0.000062 -0.043305 0.006361 0.542158 15 H 0.000060 0.002436 -0.000031 -0.010428 0.000006 -0.034059 16 H 0.000000 0.000115 0.000003 0.004501 -0.000206 -0.022330 17 H 0.000003 -0.000062 0.000000 0.000052 0.000001 0.000768 18 C -0.000031 -0.002353 0.000020 -0.004783 -0.000014 -0.003079 19 O 0.000000 0.000069 0.000000 0.000110 -0.000012 -0.001257 20 H 0.000135 0.000102 -0.000082 0.003107 0.000182 -0.001293 13 14 15 16 17 18 1 C 0.000456 0.058918 -0.016355 -0.002814 0.336612 0.326246 2 C 0.000000 -0.018803 -0.005412 0.000859 -0.030170 -0.012251 3 H 0.000002 0.001175 0.000239 -0.000095 -0.008005 0.003689 4 C -0.000071 -0.008010 0.002444 0.000250 0.005122 -0.008074 5 H 0.000000 0.000061 -0.000168 -0.000002 -0.000193 0.000065 6 C 0.000058 0.003926 0.003190 -0.000058 0.000011 0.001419 7 H 0.000003 -0.000068 0.000060 0.000000 0.000003 -0.000031 8 C 0.005594 -0.013450 0.002436 0.000115 -0.000062 -0.002353 9 H -0.000195 -0.000062 -0.000031 0.000003 0.000000 0.000020 10 C -0.035660 -0.043305 -0.010428 0.004501 0.000052 -0.004783 11 H -0.006795 0.006361 0.000006 -0.000206 0.000001 -0.000014 12 C 0.364719 0.542158 -0.034059 -0.022330 0.000768 -0.003079 13 H 0.581034 -0.055506 0.004903 -0.007063 -0.000007 0.000409 14 C -0.055506 5.137561 0.374977 0.358975 -0.002126 -0.001868 15 H 0.004903 0.374977 0.529415 -0.036642 0.000491 -0.000159 16 H -0.007063 0.358975 -0.036642 0.538031 -0.000481 -0.000708 17 H -0.000007 -0.002126 0.000491 -0.000481 0.571732 -0.036132 18 C 0.000409 -0.001868 -0.000159 -0.000708 -0.036132 4.588627 19 O 0.000030 -0.002779 0.000010 0.000272 0.003424 0.536918 20 H 0.000010 -0.001427 0.000076 0.000027 0.006119 0.354534 19 20 1 C -0.065637 -0.116913 2 C 0.004005 0.008175 3 H -0.000061 -0.000202 4 C 0.000031 0.002188 5 H 0.000001 -0.000011 6 C 0.000012 0.004033 7 H 0.000000 0.000135 8 C 0.000069 0.000102 9 H 0.000000 -0.000082 10 C 0.000110 0.003107 11 H -0.000012 0.000182 12 C -0.001257 -0.001293 13 H 0.000030 0.000010 14 C -0.002779 -0.001427 15 H 0.000010 0.000076 16 H 0.000272 0.000027 17 H 0.003424 0.006119 18 C 0.536918 0.354534 19 O 7.999141 -0.053701 20 H -0.053701 0.671560 Mulliken atomic charges: 1 1 C -0.195341 2 C -0.125953 3 H 0.144690 4 C -0.138586 5 H 0.133311 6 C -0.136634 7 H 0.132051 8 C -0.140179 9 H 0.130926 10 C -0.128885 11 H 0.137439 12 C -0.089753 13 H 0.148079 14 C -0.336707 15 H 0.185008 16 H 0.167365 17 H 0.152841 18 C 0.257525 19 O -0.420577 20 H 0.123380 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042501 2 C 0.018737 3 H 0.000000 4 C -0.005275 5 H 0.000000 6 C -0.004583 7 H 0.000000 8 C -0.009253 9 H 0.000000 10 C 0.008554 11 H 0.000000 12 C 0.058327 13 H 0.000000 14 C 0.015666 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.380905 19 O -0.420577 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.090129 2 C 0.017298 3 H 0.001305 4 C -0.041965 5 H -0.001609 6 C 0.071677 7 H -0.009046 8 C -0.062997 9 H -0.005528 10 C 0.068848 11 H 0.002295 12 C -0.073295 13 H 0.024146 14 C 0.047526 15 H 0.006841 16 H 0.028096 17 H 0.011200 18 C 0.661552 19 O -0.630811 20 H -0.025405 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.078928 2 C 0.018603 3 H 0.000000 4 C -0.043573 5 H 0.000000 6 C 0.062631 7 H 0.000000 8 C -0.068526 9 H 0.000000 10 C 0.071143 11 H 0.000000 12 C -0.049149 13 H 0.000000 14 C 0.082464 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.636147 19 O -0.630811 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1369.3985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5423 Y= 0.7408 Z= 1.6224 Tot= 3.1055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.8733 YY= -53.7932 ZZ= -59.3562 XY= 1.2115 XZ= 7.5038 YZ= 0.8986 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5324 YY= 5.5477 ZZ= -0.0153 XY= 1.2115 XZ= 7.5038 YZ= 0.8986 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8182 YYY= -2.4489 ZZZ= 1.5307 XYY= 1.4516 XXY= 7.6088 XXZ= 6.8589 XZZ= 2.4595 YZZ= 0.9483 YYZ= 0.3807 XYZ= -4.6657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.9953 YYYY= -627.0328 ZZZZ= -312.1096 XXXY= 7.2249 XXXZ= 48.8970 YYYX= -12.8733 YYYZ= 20.3506 ZZZX= 1.0979 ZZZY= 1.9305 XXYY= -239.4056 XXZZ= -197.9065 YYZZ= -166.6936 XXYZ= -3.3414 YYXZ= 8.5906 ZZXY= 2.2396 N-N= 4.860628701786D+02 E-N=-1.956552439386D+03 KE= 4.200168175143D+02 Exact polarizability: 119.103 -1.939 120.935 17.433 4.592 72.755 Approx polarizability: 220.135 -3.159 233.412 40.482 7.878 123.061 Full mass-weighted force constant matrix: Low frequencies --- -322.0821 -12.3496 -4.9418 -0.0008 -0.0006 0.0002 Low frequencies --- 7.2244 85.1808 113.6482 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.8132315 11.8254869 9.9049175 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 -- -322.0817 85.1764 113.6432 Red. masses -- 6.5071 5.1542 6.3562 Frc consts -- 0.3977 0.0220 0.0484 IR Inten -- 4.1716 2.9300 2.5850 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.40 -0.26 -0.04 -0.01 0.04 -0.01 0.15 -0.07 2 6 0.05 0.01 0.03 0.00 0.02 0.11 -0.05 0.10 -0.06 3 1 -0.15 -0.12 0.29 -0.02 -0.03 0.19 -0.05 0.13 -0.10 4 6 -0.03 -0.01 -0.04 0.03 0.02 0.05 -0.10 0.03 0.06 5 1 0.01 0.01 -0.08 -0.02 -0.01 0.07 -0.14 0.00 0.12 6 6 0.00 0.04 0.04 0.12 0.00 -0.08 -0.10 0.00 0.14 7 1 -0.05 0.00 0.12 0.14 -0.04 -0.16 -0.18 -0.04 0.28 8 6 0.03 -0.04 -0.04 0.20 0.00 -0.12 -0.03 0.00 0.05 9 1 0.08 0.01 -0.14 0.29 -0.02 -0.24 -0.08 -0.01 0.12 10 6 -0.06 0.01 -0.01 0.18 0.01 -0.04 0.08 0.04 -0.12 11 1 -0.11 -0.02 0.07 0.27 0.01 -0.10 0.12 0.05 -0.17 12 6 0.01 -0.04 0.05 0.08 0.02 0.09 0.15 0.06 -0.20 13 1 0.08 0.02 -0.13 0.11 0.03 0.17 0.23 0.13 -0.32 14 6 -0.18 -0.35 0.25 -0.04 0.05 0.11 0.12 0.02 -0.15 15 1 0.01 -0.02 -0.03 -0.10 0.04 0.02 0.08 -0.05 -0.07 16 1 -0.07 -0.19 0.14 -0.10 0.09 0.20 0.18 0.05 -0.22 17 1 0.17 0.34 -0.21 -0.01 -0.11 0.03 -0.02 0.19 -0.07 18 6 0.01 0.02 -0.01 -0.17 0.10 -0.05 0.01 -0.01 0.04 19 8 0.00 -0.02 0.00 -0.30 -0.17 -0.08 -0.07 -0.33 0.28 20 1 -0.05 -0.15 0.09 -0.16 0.44 -0.11 0.10 0.12 -0.09 4 5 6 A A A Frequencies -- 165.3433 212.5266 236.7418 Red. masses -- 3.1823 3.7731 2.7041 Frc consts -- 0.0513 0.1004 0.0893 IR Inten -- 0.2919 0.5458 3.5207 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.07 0.08 0.07 0.11 0.03 0.01 -0.05 2 6 0.04 -0.03 -0.04 0.11 0.12 -0.02 -0.01 -0.05 0.06 3 1 0.10 -0.02 -0.08 0.07 0.21 -0.13 -0.06 -0.12 0.18 4 6 -0.03 -0.05 0.15 0.14 0.00 -0.09 -0.01 -0.05 0.06 5 1 -0.05 -0.07 0.29 0.12 0.00 -0.26 -0.04 -0.07 0.14 6 6 -0.06 -0.03 0.16 0.11 -0.08 0.08 0.01 -0.03 -0.02 7 1 -0.12 -0.03 0.32 0.09 -0.07 0.13 0.03 -0.01 -0.05 8 6 0.03 -0.01 -0.05 -0.04 -0.09 0.13 -0.04 -0.03 -0.01 9 1 0.06 0.00 -0.11 -0.16 -0.02 0.27 -0.04 -0.02 -0.01 10 6 0.09 0.02 -0.12 -0.04 -0.15 -0.03 -0.09 -0.04 0.07 11 1 0.22 0.03 -0.22 -0.10 -0.14 -0.01 -0.13 -0.07 0.14 12 6 -0.03 0.07 0.04 0.01 -0.08 -0.09 -0.07 0.00 0.04 13 1 0.03 0.10 0.17 0.09 -0.02 -0.03 -0.09 -0.03 0.09 14 6 -0.21 0.15 0.03 -0.19 0.04 -0.13 -0.03 0.05 -0.03 15 1 -0.29 0.18 -0.18 -0.34 -0.01 -0.32 -0.01 0.08 -0.05 16 1 -0.34 0.23 0.21 -0.27 0.20 0.01 -0.03 0.07 -0.03 17 1 0.05 -0.01 -0.11 0.07 0.02 0.13 -0.01 -0.05 0.03 18 6 0.05 -0.09 -0.04 -0.02 0.10 0.08 0.14 0.22 -0.17 19 8 0.09 0.00 -0.05 -0.08 0.03 -0.02 0.06 -0.08 0.04 20 1 0.04 -0.21 -0.01 -0.07 0.22 0.13 0.30 0.64 -0.43 7 8 9 A A A Frequencies -- 266.9294 289.9102 351.9241 Red. masses -- 3.1561 4.2610 2.8947 Frc consts -- 0.1325 0.2110 0.2112 IR Inten -- 1.5209 4.0962 2.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 -0.03 -0.16 -0.05 -0.08 -0.08 -0.02 -0.13 2 6 0.02 0.07 0.05 -0.01 0.15 -0.13 -0.05 -0.05 0.14 3 1 0.01 0.10 0.01 0.16 0.19 -0.25 -0.02 -0.20 0.35 4 6 -0.02 -0.05 0.17 -0.04 0.17 0.03 -0.01 0.07 0.04 5 1 -0.11 -0.11 0.30 -0.10 0.14 0.04 -0.01 0.08 0.04 6 6 0.08 -0.04 -0.05 0.04 0.05 0.12 0.11 0.06 -0.09 7 1 0.12 -0.01 -0.11 -0.03 -0.06 0.17 0.16 0.02 -0.26 8 6 0.05 -0.03 -0.15 0.18 0.05 0.02 0.05 0.02 0.11 9 1 0.10 0.03 -0.26 0.20 0.10 -0.06 -0.01 0.02 0.19 10 6 -0.11 -0.08 0.05 0.05 -0.08 0.00 -0.01 -0.04 0.09 11 1 -0.18 -0.11 0.15 -0.05 0.00 -0.09 -0.15 -0.04 0.18 12 6 -0.10 -0.04 0.04 -0.07 -0.26 0.11 0.13 0.00 -0.08 13 1 -0.21 -0.13 0.17 -0.23 -0.39 0.29 0.26 0.11 -0.17 14 6 0.09 0.11 -0.16 0.00 -0.11 -0.05 -0.11 0.04 -0.06 15 1 0.16 0.16 -0.15 0.01 -0.06 -0.17 -0.28 -0.08 -0.18 16 1 0.12 0.10 -0.20 -0.04 -0.08 0.02 -0.10 0.28 0.00 17 1 0.12 0.22 -0.15 -0.14 -0.12 -0.08 -0.04 -0.10 -0.17 18 6 -0.04 -0.07 0.08 -0.03 0.02 -0.10 -0.05 -0.10 -0.08 19 8 -0.03 0.00 0.00 0.03 0.05 0.10 0.04 0.02 0.06 20 1 -0.15 -0.33 0.25 0.10 0.05 -0.26 -0.01 -0.32 -0.10 10 11 12 A A A Frequencies -- 462.9658 515.5056 556.4585 Red. masses -- 3.8619 3.0315 2.5511 Frc consts -- 0.4877 0.4747 0.4654 IR Inten -- 9.7905 2.3506 3.2618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 -0.09 0.05 0.04 -0.09 -0.02 -0.02 0.03 2 6 0.13 0.06 -0.04 0.00 -0.13 0.14 -0.01 -0.06 0.02 3 1 0.21 0.11 -0.13 -0.14 -0.28 0.39 -0.10 -0.19 0.23 4 6 0.12 -0.07 0.03 0.10 -0.04 -0.16 0.00 0.07 -0.14 5 1 0.06 -0.10 -0.02 0.19 0.01 -0.23 0.05 0.09 -0.15 6 6 0.12 -0.09 0.07 -0.05 0.00 0.06 -0.05 0.02 0.18 7 1 0.14 -0.01 0.12 -0.09 0.02 0.18 -0.18 -0.07 0.39 8 6 -0.06 -0.08 -0.09 -0.03 0.00 0.04 0.15 0.00 -0.15 9 1 -0.05 0.02 -0.15 -0.07 -0.01 0.10 0.22 0.06 -0.30 10 6 -0.09 -0.04 -0.03 0.08 0.04 -0.11 -0.11 -0.06 0.10 11 1 0.04 -0.09 0.01 0.13 0.07 -0.19 -0.17 -0.10 0.21 12 6 -0.04 0.17 -0.05 -0.08 -0.05 0.10 0.03 0.05 -0.02 13 1 0.11 0.30 -0.22 -0.23 -0.18 0.30 0.17 0.17 -0.18 14 6 0.01 -0.02 0.11 0.07 0.08 -0.09 -0.01 0.03 -0.04 15 1 0.13 -0.03 0.40 0.18 0.23 -0.21 -0.06 -0.06 0.06 16 1 0.18 -0.15 -0.14 0.03 0.06 -0.04 0.18 0.22 -0.24 17 1 0.06 -0.24 -0.24 0.09 -0.08 -0.12 -0.10 -0.13 0.20 18 6 -0.15 0.00 -0.10 -0.09 0.01 -0.04 0.02 -0.01 0.02 19 8 -0.04 0.12 0.18 -0.04 0.06 0.11 0.00 -0.01 -0.03 20 1 -0.02 0.00 -0.27 -0.08 -0.13 -0.03 0.00 0.02 0.04 13 14 15 A A A Frequencies -- 583.8335 680.2421 732.5500 Red. masses -- 3.4393 1.2147 2.2299 Frc consts -- 0.6907 0.3312 0.7050 IR Inten -- 1.2975 61.7845 9.5465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.00 -0.03 0.00 0.01 -0.07 0.01 0.02 2 6 -0.09 0.12 0.15 0.00 0.04 -0.01 0.00 0.12 0.15 3 1 -0.08 0.05 0.24 -0.09 -0.11 0.23 0.08 0.28 -0.10 4 6 -0.01 0.13 -0.04 0.01 0.03 -0.03 0.04 -0.03 -0.01 5 1 -0.09 0.10 -0.26 -0.15 -0.07 0.28 0.11 0.03 -0.48 6 6 0.13 -0.06 0.06 0.05 -0.02 -0.02 -0.06 -0.04 0.08 7 1 0.16 -0.10 -0.07 -0.12 -0.06 0.34 0.10 0.08 -0.18 8 6 -0.03 -0.07 0.07 0.00 -0.02 -0.05 -0.09 -0.03 -0.10 9 1 -0.06 0.06 0.04 -0.24 -0.04 0.33 0.04 -0.06 -0.28 10 6 0.01 -0.10 -0.14 0.01 0.01 -0.03 -0.01 0.09 0.07 11 1 0.22 -0.07 -0.31 -0.22 -0.11 0.35 0.04 0.05 0.10 12 6 -0.15 0.07 0.03 0.03 0.05 -0.04 0.09 -0.02 -0.02 13 1 -0.02 0.16 0.01 -0.19 -0.13 0.23 -0.12 -0.18 0.06 14 6 0.02 0.03 0.05 0.03 -0.01 0.02 0.04 -0.02 -0.01 15 1 0.18 0.01 0.42 0.10 0.12 -0.12 -0.06 0.03 -0.35 16 1 0.20 -0.15 -0.24 -0.18 -0.23 0.23 -0.25 -0.04 0.37 17 1 -0.15 0.03 0.11 -0.08 -0.12 0.13 0.01 -0.03 -0.08 18 6 0.09 -0.06 -0.02 0.00 -0.01 0.00 0.01 -0.04 -0.06 19 8 0.08 -0.09 -0.11 0.00 -0.01 -0.01 0.04 -0.03 -0.03 20 1 0.07 -0.18 0.02 0.00 -0.05 0.01 0.06 -0.08 -0.11 16 17 18 A A A Frequencies -- 770.3203 816.2412 831.7523 Red. masses -- 1.7742 3.8172 1.3346 Frc consts -- 0.6203 1.4984 0.5440 IR Inten -- 2.7311 0.9591 3.0036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.12 -0.05 0.01 0.00 0.00 0.02 2 6 0.08 0.13 0.00 0.10 -0.01 0.03 -0.02 0.00 0.10 3 1 -0.08 -0.07 0.34 0.28 -0.07 0.06 0.12 0.25 -0.31 4 6 0.04 -0.01 -0.01 -0.08 0.23 0.05 0.02 -0.02 0.00 5 1 -0.12 -0.11 0.33 0.14 0.37 -0.09 0.07 0.01 -0.08 6 6 -0.04 0.02 -0.07 -0.17 0.13 -0.06 -0.04 0.03 -0.03 7 1 -0.13 0.07 0.19 -0.13 0.09 -0.24 -0.14 0.02 0.21 8 6 -0.11 -0.03 -0.05 -0.10 -0.13 -0.05 0.03 0.02 -0.07 9 1 -0.10 -0.10 -0.03 -0.08 -0.12 -0.11 -0.25 -0.06 0.41 10 6 0.02 0.03 0.02 -0.01 -0.25 -0.08 0.04 -0.01 -0.04 11 1 0.15 0.06 -0.12 0.06 -0.34 0.05 -0.22 -0.09 0.25 12 6 0.02 -0.10 0.09 0.08 0.02 0.01 -0.01 -0.04 0.03 13 1 0.20 0.06 -0.20 0.15 0.03 0.23 0.06 0.00 0.02 14 6 0.00 -0.01 0.00 0.05 0.03 0.05 -0.02 0.01 0.02 15 1 -0.15 -0.15 0.02 0.15 0.20 -0.08 -0.13 -0.20 0.27 16 1 0.24 0.40 -0.19 -0.07 -0.08 0.18 0.16 0.15 -0.18 17 1 -0.08 -0.33 0.22 0.19 -0.14 -0.07 0.14 0.24 -0.27 18 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.03 19 8 0.01 0.00 -0.01 -0.01 0.02 0.03 0.01 -0.01 0.00 20 1 0.00 -0.08 0.01 -0.03 0.09 -0.01 0.03 0.01 -0.07 19 20 21 A A A Frequencies -- 882.3503 888.5303 965.2326 Red. masses -- 2.3390 1.5434 1.2668 Frc consts -- 1.0729 0.7179 0.6954 IR Inten -- 3.7725 2.0638 6.7830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.02 0.00 -0.03 -0.02 0.01 -0.01 2 6 -0.08 -0.13 -0.01 0.00 -0.05 -0.06 -0.01 0.00 0.04 3 1 0.12 -0.05 -0.19 0.06 -0.10 0.01 0.07 0.14 -0.19 4 6 0.00 0.14 -0.04 -0.06 0.01 0.09 -0.02 -0.04 0.03 5 1 -0.12 0.06 0.25 0.13 0.13 -0.45 0.06 0.02 -0.20 6 6 0.17 -0.03 0.04 0.06 -0.02 0.05 0.02 0.02 -0.08 7 1 0.08 -0.01 0.29 0.17 0.02 -0.17 -0.20 -0.06 0.39 8 6 -0.14 -0.04 -0.09 -0.05 -0.02 -0.04 0.05 0.01 0.01 9 1 -0.19 0.08 -0.08 -0.14 0.00 0.10 -0.06 0.01 0.16 10 6 -0.03 0.04 0.02 0.04 0.07 -0.08 -0.05 -0.03 0.01 11 1 0.19 0.05 -0.15 -0.24 -0.06 0.35 0.13 0.05 -0.25 12 6 0.03 -0.06 0.05 0.02 -0.01 0.04 -0.02 0.01 0.03 13 1 0.08 0.01 -0.21 -0.02 -0.03 0.05 0.17 0.19 -0.24 14 6 0.06 0.00 0.03 -0.02 -0.03 0.01 0.02 -0.03 0.01 15 1 -0.15 -0.09 -0.20 0.07 0.13 -0.15 0.25 0.38 -0.40 16 1 -0.06 0.23 0.25 0.25 0.35 -0.23 -0.02 0.06 0.08 17 1 0.06 0.46 -0.28 -0.16 -0.18 0.25 -0.06 -0.14 0.11 18 6 0.01 0.03 0.04 0.01 0.00 0.05 -0.01 -0.04 0.02 19 8 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 20 1 0.00 0.08 0.04 0.01 0.11 0.03 0.06 0.17 -0.10 22 23 24 A A A Frequencies -- 973.0953 975.3320 993.9797 Red. masses -- 1.3514 2.6229 1.4245 Frc consts -- 0.7540 1.4701 0.8292 IR Inten -- 1.1688 1.3293 7.4480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.14 -0.02 0.00 -0.01 0.03 -0.06 2 6 0.01 0.01 -0.05 0.04 0.00 0.06 -0.04 -0.05 0.02 3 1 -0.08 -0.12 0.16 0.23 0.07 -0.10 0.10 0.14 -0.30 4 6 -0.03 0.00 0.05 -0.11 0.14 0.00 0.04 -0.01 0.01 5 1 0.10 0.08 -0.31 -0.17 0.12 -0.11 0.09 0.01 0.04 6 6 0.00 -0.01 0.03 0.02 -0.10 -0.04 0.00 0.02 0.00 7 1 0.06 0.00 -0.11 -0.16 -0.31 0.15 0.03 0.09 0.03 8 6 0.04 0.02 -0.07 0.02 -0.09 -0.02 -0.01 0.02 -0.05 9 1 -0.25 -0.03 0.38 0.02 -0.31 0.12 -0.15 0.03 0.15 10 6 -0.01 0.00 0.02 0.06 0.15 0.13 -0.04 -0.05 0.05 11 1 0.05 0.03 -0.08 0.31 0.16 -0.01 0.25 0.04 -0.30 12 6 -0.04 -0.04 0.05 -0.06 0.04 -0.04 0.06 0.02 -0.05 13 1 0.20 0.17 -0.32 -0.25 -0.08 -0.01 -0.18 -0.21 0.35 14 6 0.05 0.04 -0.03 -0.08 -0.04 -0.09 -0.01 0.00 0.03 15 1 -0.13 -0.19 0.11 -0.01 -0.08 0.13 -0.03 -0.04 0.09 16 1 -0.26 -0.27 0.29 0.03 -0.21 -0.30 0.11 0.12 -0.09 17 1 -0.02 -0.08 0.09 0.19 -0.30 0.02 -0.20 -0.26 0.34 18 6 0.01 0.06 -0.04 -0.02 -0.02 -0.02 0.02 0.08 -0.02 19 8 -0.01 -0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.01 20 1 -0.10 -0.27 0.14 -0.03 0.05 -0.02 -0.12 -0.31 0.22 25 26 27 A A A Frequencies -- 1002.9244 1007.9570 1040.5020 Red. masses -- 1.2644 1.3277 1.5796 Frc consts -- 0.7493 0.7948 1.0076 IR Inten -- 0.6275 0.5800 3.2389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 -0.01 0.00 0.01 0.02 0.09 -0.08 2 6 0.03 0.04 -0.06 0.00 -0.01 -0.01 -0.03 -0.03 0.00 3 1 -0.15 -0.23 0.39 -0.02 -0.01 -0.01 0.01 0.03 -0.09 4 6 -0.01 -0.02 0.05 -0.02 -0.02 0.05 0.02 -0.01 0.01 5 1 0.13 0.07 -0.34 0.14 0.09 -0.32 0.08 0.02 -0.04 6 6 0.01 0.01 -0.02 0.05 0.02 -0.08 0.02 0.02 0.00 7 1 -0.05 0.01 0.15 -0.23 -0.04 0.55 0.00 0.07 0.10 8 6 0.01 0.01 -0.03 -0.05 -0.01 0.07 -0.03 0.01 -0.01 9 1 -0.11 -0.01 0.16 0.25 0.06 -0.43 -0.01 0.05 -0.06 10 6 -0.04 -0.02 0.05 0.02 0.01 -0.03 0.00 -0.02 0.01 11 1 0.23 0.08 -0.30 -0.13 -0.05 0.16 0.02 -0.01 -0.02 12 6 0.04 0.02 -0.05 0.01 0.00 0.01 0.02 -0.02 0.01 13 1 -0.20 -0.19 0.26 -0.02 -0.03 0.06 0.01 -0.05 0.10 14 6 -0.01 0.00 0.02 0.01 0.02 -0.01 0.03 0.06 -0.03 15 1 -0.05 -0.07 0.07 -0.12 -0.18 0.14 -0.22 -0.35 0.33 16 1 0.10 0.12 -0.10 -0.06 -0.08 0.06 -0.17 -0.24 0.14 17 1 0.09 0.31 -0.26 -0.03 0.01 0.04 -0.13 -0.22 0.26 18 6 0.00 -0.03 0.02 0.02 0.06 -0.05 -0.04 -0.12 0.08 19 8 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.02 20 1 0.07 0.16 -0.10 -0.08 -0.28 0.12 0.16 0.54 -0.25 28 29 30 A A A Frequencies -- 1058.1860 1114.0895 1160.3655 Red. masses -- 2.0056 1.9931 1.8536 Frc consts -- 1.3232 1.4576 1.4704 IR Inten -- 11.3376 23.5063 21.6256 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.08 0.07 0.04 0.13 -0.01 0.08 0.10 2 6 -0.02 0.02 0.00 -0.05 -0.02 -0.04 -0.02 -0.05 -0.04 3 1 -0.21 0.10 -0.05 -0.35 0.08 -0.08 -0.18 0.02 -0.08 4 6 -0.09 0.00 -0.02 -0.03 0.00 0.00 0.06 0.01 0.04 5 1 -0.21 -0.06 -0.06 -0.04 -0.01 0.00 0.29 0.13 0.16 6 6 0.03 -0.05 0.01 0.07 0.02 0.03 -0.01 0.07 0.00 7 1 0.00 -0.17 -0.05 0.11 0.13 0.04 0.04 0.15 -0.03 8 6 0.03 0.06 0.03 -0.07 0.03 -0.04 0.01 -0.07 0.00 9 1 -0.01 0.20 0.01 -0.10 0.13 -0.05 0.02 -0.19 0.05 10 6 -0.08 -0.02 -0.07 0.01 0.01 0.03 0.06 -0.02 0.02 11 1 -0.17 0.05 -0.15 -0.03 0.06 -0.06 0.35 -0.20 0.23 12 6 0.00 0.01 -0.03 0.09 -0.08 0.03 -0.09 0.08 0.00 13 1 -0.22 -0.15 -0.04 0.36 0.09 0.25 -0.25 0.00 -0.20 14 6 0.09 0.01 0.09 -0.09 0.02 -0.03 0.02 -0.06 -0.03 15 1 -0.25 -0.22 -0.09 0.34 0.34 0.15 -0.16 -0.15 -0.24 16 1 0.08 0.50 0.24 0.01 -0.34 -0.25 0.02 0.12 0.01 17 1 0.20 -0.30 0.12 0.06 0.04 0.16 -0.20 0.28 0.32 18 6 -0.05 -0.06 -0.10 -0.05 -0.06 -0.13 -0.04 -0.06 -0.11 19 8 0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.01 20 1 -0.02 -0.02 -0.14 0.00 -0.08 -0.19 0.01 -0.07 -0.18 31 32 33 A A A Frequencies -- 1246.6449 1295.1178 1334.2165 Red. masses -- 1.2970 1.4252 1.2100 Frc consts -- 1.1876 1.4085 1.2691 IR Inten -- 14.6788 2.5474 1.4535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.02 0.00 -0.01 0.02 -0.03 0.02 0.02 2 6 0.07 -0.02 0.01 0.05 0.00 0.02 0.00 -0.02 -0.01 3 1 0.46 -0.14 0.05 0.34 -0.07 0.02 -0.23 0.08 -0.07 4 6 0.01 0.02 0.00 -0.05 -0.04 -0.03 0.02 0.03 0.02 5 1 0.01 0.02 0.03 -0.34 -0.18 -0.10 0.33 0.18 0.18 6 6 -0.03 -0.06 -0.02 0.01 0.01 0.00 0.01 -0.01 0.00 7 1 -0.08 -0.20 -0.06 0.02 0.01 -0.03 -0.02 -0.12 -0.05 8 6 0.02 -0.02 0.01 -0.01 0.04 0.00 0.01 -0.06 0.00 9 1 0.06 -0.14 0.02 -0.09 0.25 0.02 0.08 -0.31 0.05 10 6 -0.04 0.03 -0.02 -0.02 -0.01 -0.01 -0.04 0.04 -0.02 11 1 -0.31 0.21 -0.21 0.16 -0.08 0.03 -0.35 0.25 -0.26 12 6 0.02 -0.04 -0.02 0.00 0.09 0.08 0.00 0.04 0.03 13 1 0.01 -0.05 -0.01 0.27 0.24 0.46 0.24 0.18 0.37 14 6 0.00 0.04 0.03 0.03 -0.09 -0.08 0.03 -0.04 -0.03 15 1 0.07 0.07 0.11 -0.23 -0.27 -0.23 -0.12 -0.15 -0.12 16 1 -0.01 0.02 0.05 0.01 -0.08 -0.07 0.01 0.00 0.01 17 1 -0.33 0.45 0.38 -0.09 0.16 0.10 0.10 -0.17 -0.14 18 6 -0.02 -0.03 -0.06 0.00 0.00 -0.02 0.01 0.01 0.02 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 -0.03 -0.01 -0.05 -0.02 -0.01 0.00 0.08 -0.08 -0.06 34 35 36 A A A Frequencies -- 1391.9372 1393.9992 1451.1240 Red. masses -- 1.1529 1.3492 1.3868 Frc consts -- 1.3161 1.5447 1.7206 IR Inten -- 1.4267 4.6027 6.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.03 -0.04 0.09 0.08 0.04 -0.03 -0.03 2 6 -0.01 0.01 0.01 0.01 -0.04 -0.03 -0.01 0.00 0.00 3 1 -0.11 0.06 -0.02 0.43 -0.17 0.00 -0.14 0.02 0.01 4 6 -0.01 0.00 0.00 -0.05 -0.03 -0.02 0.05 0.03 0.03 5 1 -0.38 -0.19 -0.17 -0.15 -0.09 -0.02 -0.19 -0.09 -0.14 6 6 0.02 0.07 0.02 0.02 0.05 0.01 -0.01 -0.02 0.00 7 1 0.17 0.50 0.13 0.13 0.32 0.05 -0.04 -0.09 0.01 8 6 0.01 -0.05 0.00 0.01 -0.04 0.01 -0.02 0.08 0.00 9 1 0.15 -0.50 0.05 0.03 -0.13 0.04 0.13 -0.32 0.00 10 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 11 1 -0.20 0.12 -0.13 -0.04 0.04 -0.07 0.19 -0.13 0.17 12 6 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.06 -0.04 -0.08 13 1 -0.02 0.01 0.01 -0.14 -0.10 -0.13 0.26 0.15 0.25 14 6 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 0.00 15 1 -0.01 -0.02 0.01 0.02 0.02 0.06 0.14 0.04 0.15 16 1 -0.01 0.03 0.03 -0.02 -0.02 0.00 -0.06 0.27 0.20 17 1 -0.06 0.10 0.06 0.18 -0.27 -0.16 -0.08 0.12 0.11 18 6 0.00 -0.01 -0.02 0.01 0.02 0.03 0.02 0.01 0.05 19 8 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.05 0.01 -0.01 20 1 -0.20 0.17 0.20 0.38 -0.34 -0.36 0.36 -0.27 -0.33 37 38 39 A A A Frequencies -- 1457.9888 1481.0762 1514.2784 Red. masses -- 1.4395 1.8675 1.3944 Frc consts -- 1.8029 2.4135 1.8839 IR Inten -- 1.9425 2.6183 8.0097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.05 -0.08 0.03 0.02 0.02 -0.04 -0.03 2 6 -0.09 0.02 -0.04 0.10 -0.05 0.01 0.04 0.03 0.03 3 1 0.46 -0.22 0.12 -0.14 0.10 -0.12 -0.07 0.09 -0.01 4 6 0.01 -0.01 0.00 -0.06 -0.04 -0.02 -0.08 -0.02 -0.04 5 1 0.21 0.09 0.06 -0.11 -0.08 0.04 0.23 0.15 0.15 6 6 0.00 -0.05 -0.01 0.05 0.13 0.03 -0.01 -0.03 -0.01 7 1 0.06 0.16 0.08 -0.11 -0.40 -0.16 0.15 0.43 0.10 8 6 0.00 0.05 0.00 0.02 -0.06 0.02 0.04 -0.09 0.01 9 1 0.08 -0.14 -0.01 0.03 -0.19 0.07 -0.14 0.45 -0.01 10 6 0.01 0.00 0.02 -0.11 0.07 -0.06 0.03 0.03 0.02 11 1 0.11 -0.07 0.12 0.37 -0.17 0.13 -0.08 0.10 -0.05 12 6 -0.06 -0.03 -0.06 0.04 -0.03 0.01 -0.03 0.01 -0.02 13 1 0.22 0.14 0.20 0.00 -0.07 0.06 0.03 0.05 0.09 14 6 0.01 -0.03 0.00 -0.01 0.00 -0.06 0.00 -0.04 -0.06 15 1 0.13 0.04 0.11 0.24 0.04 0.38 0.23 0.02 0.31 16 1 -0.05 0.23 0.17 -0.16 0.24 0.23 -0.15 0.33 0.26 17 1 0.18 -0.22 -0.14 0.01 -0.08 -0.09 -0.09 0.13 0.09 18 6 -0.02 -0.02 -0.05 0.00 0.00 -0.02 0.01 0.00 0.01 19 8 0.05 -0.01 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 20 1 -0.31 0.23 0.25 -0.18 0.12 0.18 0.07 -0.06 -0.05 40 41 42 A A A Frequencies -- 1551.3212 1602.3487 1623.0652 Red. masses -- 1.7603 2.8274 3.2794 Frc consts -- 2.4959 4.2771 5.0900 IR Inten -- 2.8891 1.3169 1.5226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.03 0.13 -0.10 -0.03 -0.05 0.02 0.01 2 6 0.00 -0.06 -0.03 -0.19 0.13 0.00 0.10 -0.03 0.02 3 1 -0.07 -0.05 -0.04 0.40 -0.10 0.14 -0.13 0.06 -0.03 4 6 0.12 0.05 0.06 -0.01 -0.12 -0.04 -0.06 0.02 -0.02 5 1 -0.44 -0.23 -0.24 0.26 0.01 0.09 0.10 0.10 0.06 6 6 -0.04 0.04 -0.01 0.09 0.19 0.06 0.02 -0.13 0.00 7 1 -0.15 -0.25 -0.08 -0.16 -0.55 -0.13 0.07 0.03 0.05 8 6 -0.02 -0.06 -0.02 -0.06 -0.03 -0.03 -0.09 0.25 -0.03 9 1 -0.16 0.37 -0.07 -0.02 -0.17 -0.02 0.13 -0.43 0.02 10 6 0.11 -0.03 0.07 0.06 -0.04 0.03 0.07 -0.15 0.01 11 1 -0.34 0.21 -0.16 -0.22 0.11 -0.14 -0.21 -0.01 -0.14 12 6 -0.05 0.04 -0.02 0.01 0.05 0.04 0.08 0.13 0.14 13 1 -0.03 0.06 0.00 -0.12 -0.02 -0.09 -0.31 -0.09 -0.30 14 6 0.00 -0.05 -0.04 -0.02 -0.05 -0.05 -0.05 -0.10 -0.13 15 1 0.15 0.02 0.14 0.12 0.00 0.12 0.27 -0.01 0.28 16 1 -0.09 0.22 0.16 -0.08 0.13 0.08 -0.20 0.23 0.15 17 1 0.07 -0.13 -0.10 0.01 0.10 0.12 -0.03 0.02 -0.03 18 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.02 -0.01 0.00 -0.03 0.01 0.01 0.01 0.00 0.00 20 1 -0.07 0.05 0.05 0.08 -0.05 -0.07 -0.03 0.02 0.02 43 44 45 A A A Frequencies -- 1636.7796 1784.8338 2988.7313 Red. masses -- 5.9326 8.8290 1.0854 Frc consts -- 9.3644 16.5714 5.7126 IR Inten -- 6.3880 250.7588 34.2420 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 2 6 -0.24 0.05 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.12 -0.12 0.06 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.25 0.11 0.11 0.02 0.01 0.01 0.00 0.00 0.00 5 1 -0.20 -0.11 -0.15 -0.02 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.13 -0.13 -0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.25 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.12 -0.08 0.06 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.04 0.14 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.24 0.11 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.26 -0.16 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.20 0.08 0.22 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.18 -0.15 -0.16 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.06 -0.08 -0.13 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.22 -0.02 0.28 0.01 0.01 -0.02 0.00 0.00 0.00 16 1 -0.16 0.11 0.04 0.01 0.00 -0.02 0.00 0.00 0.00 17 1 0.09 0.00 0.01 0.13 -0.20 -0.16 0.01 0.00 0.01 18 6 -0.01 0.00 0.00 0.57 -0.28 -0.19 0.06 0.01 0.05 19 8 0.00 0.00 0.00 -0.39 0.18 0.10 0.00 0.00 0.00 20 1 0.03 -0.03 -0.06 -0.04 0.25 0.46 -0.77 -0.10 -0.63 46 47 48 A A A Frequencies -- 3120.5273 3132.4513 3140.6880 Red. masses -- 1.0822 1.0842 1.0859 Frc consts -- 6.2086 6.2678 6.3110 IR Inten -- 0.5941 0.4926 9.7440 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 0.01 0.00 0.01 2 6 0.00 0.01 0.01 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 3 1 -0.04 -0.16 -0.11 0.12 0.52 0.37 0.10 0.43 0.30 4 6 0.02 -0.03 0.00 -0.02 0.04 0.00 0.01 -0.01 0.00 5 1 -0.21 0.39 0.02 0.22 -0.43 -0.02 -0.07 0.13 0.01 6 6 -0.05 0.02 -0.02 -0.01 0.00 0.00 -0.03 0.02 -0.01 7 1 0.62 -0.28 0.25 0.10 -0.05 0.04 0.38 -0.17 0.15 8 6 0.03 0.01 0.02 0.03 0.01 0.02 -0.03 -0.01 -0.02 9 1 -0.36 -0.14 -0.24 -0.38 -0.14 -0.25 0.33 0.13 0.22 10 6 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.04 0.02 11 1 0.04 0.13 0.06 0.07 0.23 0.12 -0.13 -0.44 -0.22 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.02 -0.02 0.00 0.04 -0.05 -0.01 -0.10 0.14 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 17 1 0.03 0.01 0.02 -0.10 -0.02 -0.07 -0.11 -0.02 -0.07 18 6 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3152.0822 3158.9679 3170.6912 Red. masses -- 1.0881 1.0885 1.0881 Frc consts -- 6.3696 6.4001 6.4452 IR Inten -- 34.3160 48.7012 22.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 3 1 0.08 0.30 0.21 0.04 0.16 0.11 -0.01 -0.03 -0.02 4 6 0.02 -0.04 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 5 1 -0.27 0.50 0.03 -0.21 0.40 0.02 0.03 -0.06 0.00 6 6 0.01 0.00 0.01 0.03 -0.02 0.01 -0.01 0.00 0.00 7 1 -0.16 0.07 -0.06 -0.39 0.18 -0.15 0.10 -0.05 0.04 8 6 -0.02 -0.01 -0.01 0.03 0.01 0.02 -0.02 0.00 -0.01 9 1 0.21 0.08 0.14 -0.39 -0.15 -0.26 0.19 0.07 0.13 10 6 -0.01 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.04 -0.02 11 1 0.13 0.47 0.23 -0.07 -0.25 -0.12 0.13 0.43 0.22 12 6 -0.02 0.02 0.00 0.02 -0.03 0.00 0.04 -0.05 -0.01 13 1 0.19 -0.27 -0.03 -0.25 0.35 0.04 -0.45 0.63 0.07 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.05 0.02 16 1 -0.02 0.01 -0.02 0.06 -0.01 0.04 0.17 -0.04 0.13 17 1 -0.11 -0.03 -0.07 -0.10 -0.02 -0.07 -0.01 0.00 0.00 18 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3179.6021 3190.6863 3292.8429 Red. masses -- 1.0901 1.0634 1.1141 Frc consts -- 6.4930 6.3785 7.1173 IR Inten -- 9.2379 5.6187 1.2398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.19 0.13 0.00 -0.02 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.01 0.02 0.06 0.03 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 13 1 -0.04 0.05 0.01 -0.12 0.17 0.02 0.04 -0.05 -0.01 14 6 0.00 0.00 0.01 0.03 0.02 0.06 -0.08 0.06 0.00 15 1 0.04 -0.04 -0.02 0.34 -0.35 -0.15 0.56 -0.59 -0.27 16 1 -0.09 0.02 -0.07 -0.64 0.15 -0.48 0.39 -0.08 0.31 17 1 0.79 0.17 0.50 -0.12 -0.03 -0.07 0.01 0.00 0.01 18 6 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 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 134.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1106.398881418.568871870.44749 X 0.99885 -0.00722 0.04750 Y 0.00642 0.99983 0.01708 Z -0.04761 -0.01676 0.99873 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07828 0.06106 0.04631 Rotational constants (GHZ): 1.63118 1.27223 0.96487 1 imaginary frequencies ignored. Zero-point vibrational energy 430814.8 (Joules/Mol) 102.96721 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.55 163.51 237.89 305.78 340.62 (Kelvin) 384.05 417.12 506.34 666.10 741.70 800.62 840.01 978.72 1053.97 1108.32 1174.39 1196.70 1269.50 1278.40 1388.75 1400.07 1403.28 1430.11 1442.98 1450.22 1497.05 1522.49 1602.92 1669.51 1793.64 1863.38 1919.64 2002.68 2005.65 2087.84 2097.72 2130.94 2178.71 2232.00 2305.42 2335.23 2354.96 2567.97 4300.11 4489.74 4506.89 4518.74 4535.14 4545.04 4561.91 4574.73 4590.68 4737.66 Zero-point correction= 0.164089 (Hartree/Particle) Thermal correction to Energy= 0.173123 Thermal correction to Enthalpy= 0.174067 Thermal correction to Gibbs Free Energy= 0.130083 Sum of electronic and zero-point Energies= -423.927619 Sum of electronic and thermal Energies= -423.918584 Sum of electronic and thermal Enthalpies= -423.917640 Sum of electronic and thermal Free Energies= -423.961624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.636 34.438 92.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.592 Rotational 0.889 2.981 29.464 Vibrational 106.859 28.476 22.516 Vibration 1 0.601 1.959 3.768 Vibration 2 0.607 1.938 3.206 Vibration 3 0.624 1.885 2.488 Vibration 4 0.644 1.822 2.022 Vibration 5 0.656 1.784 1.827 Vibration 6 0.672 1.734 1.616 Vibration 7 0.686 1.693 1.474 Vibration 8 0.728 1.571 1.158 Vibration 9 0.821 1.332 0.758 Vibration 10 0.871 1.216 0.620 Vibration 11 0.912 1.126 0.531 Vibration 12 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.146519D-59 -59.834105 -137.773117 Total V=0 0.437821D+16 15.641297 36.015417 Vib (Bot) 0.391496D-73 -73.407273 -169.026492 Vib (Bot) 1 0.241585D+01 0.383070 0.882050 Vib (Bot) 2 0.180082D+01 0.255470 0.588241 Vib (Bot) 3 0.122066D+01 0.086595 0.199393 Vib (Bot) 4 0.933597D+00 -0.029841 -0.068711 Vib (Bot) 5 0.829470D+00 -0.081199 -0.186968 Vib (Bot) 6 0.725145D+00 -0.139575 -0.321383 Vib (Bot) 7 0.659662D+00 -0.180679 -0.416028 Vib (Bot) 8 0.523604D+00 -0.280997 -0.647020 Vib (Bot) 9 0.366485D+00 -0.435943 -1.003796 Vib (Bot) 10 0.314406D+00 -0.502509 -1.157070 Vib (Bot) 11 0.280269D+00 -0.552425 -1.272005 Vib (Bot) 12 0.260000D+00 -0.585027 -1.347074 Vib (V=0) 0.116985D+03 2.068129 4.762042 Vib (V=0) 1 0.296705D+01 0.472324 1.087567 Vib (V=0) 2 0.236894D+01 0.374554 0.862444 Vib (V=0) 3 0.181910D+01 0.259856 0.598340 Vib (V=0) 4 0.155906D+01 0.192862 0.444082 Vib (V=0) 5 0.146851D+01 0.166878 0.384251 Vib (V=0) 6 0.138082D+01 0.140136 0.322674 Vib (V=0) 7 0.132774D+01 0.123113 0.283478 Vib (V=0) 8 0.122399D+01 0.087778 0.202116 Vib (V=0) 9 0.111993D+01 0.049190 0.113265 Vib (V=0) 10 0.109064D+01 0.037680 0.086761 Vib (V=0) 11 0.107319D+01 0.030678 0.070639 Vib (V=0) 12 0.106356D+01 0.026762 0.061622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610194D+08 7.785468 17.926702 Rotational 0.613338D+06 5.787700 13.326672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002490 0.000009682 0.000010424 2 6 0.000001107 -0.000005460 -0.000007414 3 1 -0.000001164 0.000003761 0.000002090 4 6 -0.000000695 -0.000005766 0.000003356 5 1 -0.000003026 0.000000774 -0.000000035 6 6 -0.000000486 0.000013188 -0.000005790 7 1 -0.000002415 0.000005768 -0.000002608 8 6 -0.000004565 -0.000000321 -0.000004519 9 1 -0.000002299 0.000006964 -0.000003703 10 6 -0.000005105 0.000002655 0.000003885 11 1 -0.000001169 0.000002421 -0.000001049 12 6 0.000010933 0.000012242 -0.000001196 13 1 0.000000791 -0.000000340 0.000000744 14 6 -0.000001561 -0.000021997 0.000004970 15 1 -0.000004228 0.000004004 0.000003941 16 1 -0.000001811 -0.000004001 0.000003986 17 1 0.000000292 -0.000017055 -0.000002048 18 6 0.000007171 -0.000001055 -0.000000839 19 8 0.000007063 -0.000001332 -0.000000297 20 1 0.000003657 -0.000004131 -0.000003897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021997 RMS 0.000005918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017509 RMS 0.000005744 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 --- -0.05044 0.00685 0.00932 0.01169 0.01553 Eigenvalues --- 0.01929 0.02140 0.02289 0.02447 0.02627 Eigenvalues --- 0.02684 0.02884 0.03432 0.04234 0.07796 Eigenvalues --- 0.09750 0.10661 0.11096 0.12077 0.12379 Eigenvalues --- 0.13131 0.13661 0.13924 0.14032 0.14229 Eigenvalues --- 0.14828 0.15642 0.15678 0.16088 0.17224 Eigenvalues --- 0.17320 0.21985 0.22997 0.30314 0.31791 Eigenvalues --- 0.34569 0.34731 0.34910 0.35004 0.35137 Eigenvalues --- 0.35507 0.35790 0.36573 0.36924 0.38396 Eigenvalues --- 0.42474 0.42931 0.45102 0.48683 0.49975 Eigenvalues --- 0.55126 0.69658 0.85100 1.398531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.050437 Eigenvector: 1 R1 0.15763 R2 -0.00137 R3 0.05530 R4 -0.00264 R5 -0.13746 R6 -0.00120 R7 0.11316 R8 -0.00144 R9 -0.11868 R10 -0.00109 R11 0.11125 R12 -0.00092 R13 -0.14877 R14 -0.00266 R15 0.18652 R16 -0.00599 R17 -0.00027 R18 -0.01537 R19 -0.00150 A1 -0.01483 A2 -0.09571 A3 -0.03339 A4 0.01025 A5 -0.05933 A6 0.04589 A7 0.03923 A8 -0.05203 A9 0.00889 A10 0.01103 A11 -0.05177 A12 0.04040 A13 0.03927 A14 -0.04897 A15 0.00905 A16 0.00837 A17 -0.04329 A18 0.03335 A19 0.03228 A20 -0.02375 A21 -0.01025 A22 -0.10323 A23 -0.07257 A24 -0.01299 A25 0.00682 A26 -0.01365 A27 0.00869 D1 -0.02915 D2 0.04681 D3 0.29837 D4 0.37433 D5 -0.13468 D6 -0.17864 D7 0.17238 D8 0.12843 D9 -0.16023 D10 -0.08269 D11 -0.08430 D12 -0.00676 D13 -0.07975 D14 -0.05834 D15 -0.00345 D16 0.01796 D17 -0.13736 D18 -0.16894 D19 -0.11577 D20 -0.14734 D21 0.04294 D22 -0.03633 D23 0.01142 D24 -0.06785 D25 0.00578 D26 -0.06591 D27 -0.07428 D28 -0.14596 D29 0.38959 D30 -0.12448 D31 0.31746 D32 -0.19661 Angle between quadratic step and forces= 70.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016173 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63207 0.00000 0.00000 -0.00004 -0.00004 2.63202 R2 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R3 2.79155 0.00000 0.00000 -0.00002 -0.00002 2.79152 R4 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R5 2.65744 0.00000 0.00000 0.00003 0.00003 2.65747 R6 2.06016 0.00000 0.00000 0.00000 0.00000 2.06016 R7 2.64699 -0.00001 0.00000 -0.00002 -0.00002 2.64696 R8 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R9 2.67953 0.00000 0.00000 0.00003 0.00003 2.67956 R10 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R11 2.63290 0.00000 0.00000 -0.00003 -0.00003 2.63286 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.65987 0.00001 0.00000 0.00005 0.00005 2.65992 R14 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R15 2.61159 0.00000 0.00000 -0.00006 -0.00006 2.61154 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04194 R17 2.05210 0.00000 0.00000 0.00000 0.00000 2.05209 R18 2.30136 0.00000 0.00000 0.00001 0.00001 2.30137 R19 2.09008 0.00000 0.00000 -0.00001 -0.00001 2.09007 A1 2.05545 0.00001 0.00000 0.00004 0.00004 2.05549 A2 2.14969 0.00000 0.00000 0.00003 0.00003 2.14972 A3 1.96915 0.00000 0.00000 -0.00002 -0.00002 1.96913 A4 2.01445 0.00001 0.00000 0.00000 0.00000 2.01445 A5 2.27804 -0.00001 0.00000 0.00001 0.00001 2.27805 A6 1.98957 0.00001 0.00000 0.00000 0.00000 1.98957 A7 1.96642 0.00001 0.00000 0.00001 0.00001 1.96643 A8 2.35933 -0.00002 0.00000 0.00001 0.00001 2.35934 A9 1.95568 0.00001 0.00000 -0.00001 -0.00001 1.95567 A10 1.93190 0.00001 0.00000 -0.00001 -0.00001 1.93189 A11 2.42781 -0.00002 0.00000 0.00001 0.00001 2.42782 A12 1.92330 0.00001 0.00000 -0.00001 -0.00001 1.92329 A13 1.93536 0.00001 0.00000 0.00000 0.00000 1.93536 A14 2.39037 -0.00001 0.00000 -0.00001 -0.00001 2.39035 A15 1.95716 0.00001 0.00000 0.00001 0.00001 1.95717 A16 1.98426 0.00000 0.00000 0.00001 0.00001 1.98427 A17 2.30090 0.00000 0.00000 -0.00001 -0.00001 2.30089 A18 1.99777 0.00000 0.00000 0.00000 0.00000 1.99777 A19 2.02523 0.00000 0.00000 0.00000 0.00000 2.02523 A20 2.20310 0.00000 0.00000 0.00000 0.00000 2.20310 A21 2.05450 0.00000 0.00000 0.00001 0.00001 2.05451 A22 2.09396 0.00000 0.00000 0.00003 0.00003 2.09398 A23 2.08825 0.00000 0.00000 0.00003 0.00003 2.08827 A24 2.02765 0.00000 0.00000 0.00003 0.00003 2.02768 A25 2.14723 0.00000 0.00000 -0.00002 -0.00002 2.14721 A26 2.01943 0.00000 0.00000 0.00002 0.00002 2.01945 A27 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 D1 0.05845 0.00001 0.00000 0.00025 0.00025 0.05870 D2 -3.02860 0.00000 0.00000 0.00018 0.00018 -3.02843 D3 -2.56322 0.00000 0.00000 0.00015 0.00015 -2.56308 D4 0.63291 0.00000 0.00000 0.00007 0.00007 0.63298 D5 2.76318 0.00000 0.00000 -0.00036 -0.00036 2.76281 D6 -0.33031 0.00000 0.00000 -0.00038 -0.00038 -0.33069 D7 0.11875 -0.00001 0.00000 -0.00048 -0.00048 0.11828 D8 -2.97473 -0.00001 0.00000 -0.00049 -0.00049 -2.97522 D9 -2.89185 0.00000 0.00000 -0.00006 -0.00006 -2.89191 D10 0.32041 0.00000 0.00000 -0.00015 -0.00015 0.32026 D11 0.30366 0.00000 0.00000 -0.00013 -0.00013 0.30353 D12 -2.76726 0.00000 0.00000 -0.00023 -0.00023 -2.76749 D13 -3.05441 0.00001 0.00000 0.00009 0.00009 -3.05432 D14 0.11029 0.00001 0.00000 0.00018 0.00018 0.11047 D15 0.15754 0.00000 0.00000 -0.00001 -0.00001 0.15753 D16 -2.96094 0.00000 0.00000 0.00008 0.00008 -2.96087 D17 -3.01064 0.00001 0.00000 -0.00004 -0.00004 -3.01068 D18 0.10176 0.00001 0.00000 -0.00007 -0.00007 0.10169 D19 0.15398 0.00001 0.00000 0.00005 0.00005 0.15403 D20 -3.01679 0.00001 0.00000 0.00002 0.00002 -3.01678 D21 -2.94109 0.00001 0.00000 0.00004 0.00004 -2.94105 D22 0.17430 0.00001 0.00000 0.00007 0.00007 0.17438 D23 0.17107 0.00001 0.00000 0.00001 0.00001 0.17107 D24 -2.99673 0.00001 0.00000 0.00004 0.00004 -2.99669 D25 -2.82340 0.00000 0.00000 -0.00001 -0.00001 -2.82341 D26 0.28888 0.00001 0.00000 0.00011 0.00011 0.28899 D27 0.29183 0.00000 0.00000 0.00002 0.00002 0.29186 D28 -2.87907 0.00001 0.00000 0.00015 0.00015 -2.87893 D29 0.35327 -0.00001 0.00000 -0.00030 -0.00030 0.35296 D30 3.07769 0.00000 0.00000 -0.00007 -0.00007 3.07762 D31 -2.81808 0.00000 0.00000 -0.00018 -0.00018 -2.81826 D32 -0.09366 0.00000 0.00000 0.00006 0.00006 -0.09360 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.111269D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,18) 1.4772 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4063 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4007 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4179 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R11 R(8,10) 1.3933 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0899 -DE/DX = 0.0 ! ! R13 R(10,12) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.382 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0805 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(18,19) 1.2178 -DE/DX = 0.0 ! ! R19 R(18,20) 1.106 -DE/DX = 0.0 ! ! A1 A(2,1,17) 117.7687 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.1683 -DE/DX = 0.0 ! ! A3 A(17,1,18) 112.8238 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.4197 -DE/DX = 0.0 ! ! A5 A(1,2,4) 130.5222 -DE/DX = 0.0 ! ! A6 A(3,2,4) 113.9941 -DE/DX = 0.0 ! ! A7 A(2,4,5) 112.6675 -DE/DX = 0.0 ! ! A8 A(2,4,6) 135.1798 -DE/DX = 0.0 ! ! A9 A(5,4,6) 112.0523 -DE/DX = 0.0 ! ! A10 A(4,6,7) 110.6899 -DE/DX = 0.0 ! ! A11 A(4,6,8) 139.1032 -DE/DX = 0.0 ! ! A12 A(7,6,8) 110.197 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.8881 -DE/DX = 0.0 ! ! A14 A(6,8,10) 136.958 -DE/DX = 0.0 ! ! A15 A(9,8,10) 112.1371 -DE/DX = 0.0 ! ! A16 A(8,10,11) 113.6897 -DE/DX = 0.0 ! ! A17 A(8,10,12) 131.8316 -DE/DX = 0.0 ! ! A18 A(11,10,12) 114.464 -DE/DX = 0.0 ! ! A19 A(10,12,13) 116.0371 -DE/DX = 0.0 ! ! A20 A(10,12,14) 126.2284 -DE/DX = 0.0 ! ! A21 A(13,12,14) 117.7144 -DE/DX = 0.0 ! ! A22 A(12,14,15) 119.9749 -DE/DX = 0.0 ! ! A23 A(12,14,16) 119.6477 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.1759 -DE/DX = 0.0 ! ! A25 A(1,18,19) 123.027 -DE/DX = 0.0 ! ! A26 A(1,18,20) 115.7047 -DE/DX = 0.0 ! ! A27 A(19,18,20) 121.2097 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 3.3488 -DE/DX = 0.0 ! ! D2 D(17,1,2,4) -173.5261 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -146.8619 -DE/DX = 0.0 ! ! D4 D(18,1,2,4) 36.2632 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) 158.3184 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -18.9251 -DE/DX = 0.0 ! ! D7 D(17,1,18,19) 6.8041 -DE/DX = 0.0 ! ! D8 D(17,1,18,20) -170.4394 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) -165.6908 -DE/DX = 0.0 ! ! D10 D(1,2,4,6) 18.3582 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) 17.3986 -DE/DX = 0.0 ! ! D12 D(3,2,4,6) -158.5524 -DE/DX = 0.0 ! ! D13 D(2,4,6,7) -175.0047 -DE/DX = 0.0 ! ! D14 D(2,4,6,8) 6.3193 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 9.0263 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.6496 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -172.4971 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 5.8307 -DE/DX = 0.0 ! ! D19 D(7,6,8,9) 8.8226 -DE/DX = 0.0 ! ! D20 D(7,6,8,10) -172.8496 -DE/DX = 0.0 ! ! D21 D(6,8,10,11) -168.5119 -DE/DX = 0.0 ! ! D22 D(6,8,10,12) 9.9869 -DE/DX = 0.0 ! ! D23 D(9,8,10,11) 9.8014 -DE/DX = 0.0 ! ! D24 D(9,8,10,12) -171.6998 -DE/DX = 0.0 ! ! D25 D(8,10,12,13) -161.7688 -DE/DX = 0.0 ! ! D26 D(8,10,12,14) 16.5516 -DE/DX = 0.0 ! ! D27 D(11,10,12,13) 16.7209 -DE/DX = 0.0 ! ! D28 D(11,10,12,14) -164.9587 -DE/DX = 0.0 ! ! D29 D(10,12,14,15) 20.2406 -DE/DX = 0.0 ! ! D30 D(10,12,14,16) 176.3384 -DE/DX = 0.0 ! ! D31 D(13,12,14,15) -161.4641 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 50 minutes 14.5 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 29 10:31:52 2004.