Entering Gaussian System, Link 0=g03 Initial command: /home/gaussian/g03/l1.exe /disk2/scratch2/Gau-13171.inp -scrdir=/disk2/scratch2/ Entering Link 1 = /home/gaussian/g03/l1.exe PID= 13172. 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 28-Sep-2004 ********************************************* %chk=octadieneCHOoutTS.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-formyloctadiene TS outward ---------------------------- Redundant internal coordinates taken from checkpoint file: octadieneCHOoutTS.chk Charge = 0 Multiplicity = 1 C,0,-0.5210176284,0.8677025491,-0.5401970876 H,0,-0.5722075463,0.9227823991,0.5386488582 C,0,0.7188015429,0.8968538566,-1.1813724371 H,0,0.7245954475,1.2011628415,-2.2296219502 C,0,1.9499651003,0.5127630828,-0.6462846316 H,0,2.8125672668,0.7706294048,-1.2598714701 C,0,2.2895236436,-0.1489664693,0.5437561552 H,0,3.365154141,-0.1244389251,0.7229536187 C,0,1.620219728,-0.8324300152,1.5825591802 H,0,2.2910842079,-1.0200938608,2.4215629632 C,0,0.3376496237,-1.3441795851,1.8206673785 H,0,0.1901526816,-1.6713061034,2.8497106683 C,0,-0.7834280528,-1.513223939,0.9952716633 H,0,-1.7244232417,-1.7147892043,1.5055088871 C,0,-0.8186826759,-1.3673470971,-0.3834155423 H,0,0.0849913178,-1.4951661405,-0.9629277612 H,0,-1.7496266978,-1.5512518095,-0.9128495485 C,0,-1.7182082433,1.3380916996,-1.2602447991 O,0,-2.7855478148,1.5997497091,-0.7366707793 H,0,-1.5868432875,1.4288892309,-2.364187308 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0815 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3961 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.4741 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3963 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0895 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4033 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0907 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4122 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4013 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4024 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.3868 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0866 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.2173 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1154 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9418 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 115.6318 calculate D2E/DX2 analytically ! ! A3 A(3,1,18) 119.3561 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 116.8451 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 126.9627 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.1059 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 114.6561 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 131.9155 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.4284 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 111.551 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 137.505 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 110.9421 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 110.9575 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 137.3543 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 111.6843 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 113.2002 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 132.5087 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 114.291 calculate D2E/DX2 analytically ! ! A19 A(11,13,14) 115.9262 calculate D2E/DX2 analytically ! ! A20 A(11,13,15) 126.3527 calculate D2E/DX2 analytically ! ! A21 A(14,13,15) 117.593 calculate D2E/DX2 analytically ! ! A22 A(13,15,16) 119.9472 calculate D2E/DX2 analytically ! ! A23 A(13,15,17) 119.2314 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 115.7812 calculate D2E/DX2 analytically ! ! A25 A(1,18,19) 124.7917 calculate D2E/DX2 analytically ! ! A26 A(1,18,20) 114.4412 calculate D2E/DX2 analytically ! ! A27 A(19,18,20) 120.7603 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -158.3637 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 25.1649 calculate D2E/DX2 analytically ! ! D3 D(18,1,3,4) -4.6308 calculate D2E/DX2 analytically ! ! D4 D(18,1,3,5) 178.8978 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,19) -10.3563 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,20) 170.5871 calculate D2E/DX2 analytically ! ! D7 D(3,1,18,19) -165.1836 calculate D2E/DX2 analytically ! ! D8 D(3,1,18,20) 15.7597 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -170.3177 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 9.6846 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 13.1883 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -166.8094 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -169.6841 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 9.739 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 10.3182 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -170.2587 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -168.7424 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,11) 12.0758 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 10.6831 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,11) -168.4987 calculate D2E/DX2 analytically ! ! D21 D(7,9,11,12) -170.5584 calculate D2E/DX2 analytically ! ! D22 D(7,9,11,13) 9.3675 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,12) 10.2639 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,13) -169.8102 calculate D2E/DX2 analytically ! ! D25 D(9,11,13,14) -165.7106 calculate D2E/DX2 analytically ! ! D26 D(9,11,13,15) 10.0506 calculate D2E/DX2 analytically ! ! D27 D(12,11,13,14) 14.2147 calculate D2E/DX2 analytically ! ! D28 D(12,11,13,15) -170.0242 calculate D2E/DX2 analytically ! ! D29 D(11,13,15,16) 24.6287 calculate D2E/DX2 analytically ! ! D30 D(11,13,15,17) 178.4732 calculate D2E/DX2 analytically ! ! D31 D(14,13,15,16) -159.6729 calculate D2E/DX2 analytically ! ! D32 D(14,13,15,17) -5.8285 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 -0.521018 0.867703 -0.540197 2 1 0 -0.572208 0.922782 0.538649 3 6 0 0.718802 0.896854 -1.181372 4 1 0 0.724595 1.201163 -2.229622 5 6 0 1.949965 0.512763 -0.646285 6 1 0 2.812567 0.770629 -1.259871 7 6 0 2.289524 -0.148966 0.543756 8 1 0 3.365154 -0.124439 0.722954 9 6 0 1.620220 -0.832430 1.582559 10 1 0 2.291084 -1.020094 2.421563 11 6 0 0.337650 -1.344180 1.820667 12 1 0 0.190153 -1.671306 2.849711 13 6 0 -0.783428 -1.513224 0.995272 14 1 0 -1.724423 -1.714789 1.505509 15 6 0 -0.818683 -1.367347 -0.383416 16 1 0 0.084991 -1.495166 -0.962928 17 1 0 -1.749627 -1.551252 -0.912850 18 6 0 -1.718208 1.338092 -1.260245 19 8 0 -2.785548 1.599750 -0.736671 20 1 0 -1.586843 1.428889 -2.364187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081463 0.000000 3 C 1.396104 2.150779 0.000000 4 H 2.125301 3.069612 1.091542 0.000000 5 C 2.498598 2.816654 1.396284 2.117164 0.000000 6 H 3.411765 3.835952 2.099035 2.342093 1.089526 7 C 3.179263 3.055843 2.556751 3.458826 1.403347 8 H 4.205024 4.078414 3.416530 4.177017 2.069686 9 C 3.461422 2.996207 3.382646 4.412524 2.624123 10 H 4.499302 3.939362 4.373546 5.387150 3.446404 11 C 3.347150 2.758719 3.765601 4.799306 3.483339 12 H 4.294625 3.556894 4.808799 5.859721 4.482084 13 C 2.845230 2.487417 3.578121 4.476826 3.777667 14 H 3.507472 3.036314 4.473182 5.334011 4.805552 15 C 2.260228 2.481057 2.850824 3.519578 3.356982 16 H 2.475701 2.921150 2.484189 3.046932 2.758654 17 H 2.738556 3.100647 3.486899 3.928289 4.244784 18 C 1.474110 2.172974 2.477888 2.631678 3.809673 19 O 2.388010 2.642650 3.601706 3.835216 4.859505 20 H 2.185831 3.116422 2.645394 2.326524 4.037263 6 7 8 9 10 6 H 0.000000 7 C 2.091005 0.000000 8 H 2.244570 1.090731 0.000000 9 C 3.474321 1.412162 2.070017 0.000000 10 H 4.126935 2.070030 2.200249 1.090506 0.000000 11 C 4.481892 2.620849 3.443621 1.401274 2.069303 12 H 5.452410 3.470202 4.122685 2.086739 2.240826 13 C 4.820046 3.392359 4.383334 2.566303 3.424925 14 H 5.865911 4.414583 5.389379 3.459932 4.176848 15 C 4.304079 3.464830 4.502595 3.177961 4.202278 16 H 3.558325 2.990370 3.934534 3.045595 4.067839 17 H 5.130806 4.516950 5.556314 4.254367 5.265717 18 C 4.566173 4.639793 5.649128 4.892627 5.932215 19 O 5.683315 5.518501 6.552440 5.541219 6.527650 20 H 4.583408 5.096272 6.038671 5.565575 6.628668 11 12 13 14 15 11 C 0.000000 12 H 1.089815 0.000000 13 C 1.402380 2.100427 0.000000 14 H 2.118684 2.339737 1.089239 0.000000 15 C 2.489101 3.400477 1.386831 2.123468 0.000000 16 H 2.799113 3.818153 2.142201 3.068452 1.081110 17 H 3.445536 4.234857 2.139138 2.424013 1.086636 18 C 4.573090 5.439674 3.753821 4.119407 2.982847 19 O 4.996105 5.693569 4.086406 4.139991 3.577291 20 H 5.376485 6.320891 4.537342 4.987604 3.511761 16 17 18 19 20 16 H 0.000000 17 H 1.836158 0.000000 18 C 3.371539 2.910322 0.000000 19 O 4.227256 3.321593 1.217296 0.000000 20 H 3.648103 3.318753 1.115433 2.028521 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 1.028424 0.446110 -0.243945 2 1 0 0.586884 -0.118353 -1.053874 3 6 0 0.383977 1.584087 0.244731 4 1 0 1.000948 2.308608 0.779409 5 6 0 -0.982020 1.866792 0.183573 6 1 0 -1.249756 2.881413 0.476708 7 6 0 -2.085759 1.083605 -0.187589 8 1 0 -2.989294 1.686381 -0.287492 9 6 0 -2.349379 -0.273009 -0.477944 10 1 0 -3.340533 -0.392509 -0.916735 11 6 0 -1.691093 -1.502678 -0.343247 12 1 0 -2.199524 -2.320069 -0.854194 13 6 0 -0.512351 -1.879202 0.316651 14 1 0 -0.111515 -2.857497 0.054520 15 6 0 0.222707 -1.098464 1.196105 16 1 0 -0.258701 -0.295402 1.736602 17 1 0 1.109820 -1.517391 1.663338 18 6 0 2.491884 0.330731 -0.109885 19 8 0 3.183407 -0.470666 -0.711023 20 1 0 2.946077 1.042306 0.619197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9843376 1.0109229 0.7549973 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 475.6642110019 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: octadieneCHOoutTS.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) = -424.099134500 A.U. after 1 cycles Convg = 0.7220D-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. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 348 with in-core refinement. Isotropic polarizability for W= 0.000000 108.51 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 -- -19.13645 -10.26859 -10.21065 -10.20901 -10.20655 Alpha occ. eigenvalues -- -10.20598 -10.20564 -10.20465 -10.20254 -10.20064 Alpha occ. eigenvalues -- -1.03126 -0.83661 -0.80344 -0.77918 -0.72128 Alpha occ. eigenvalues -- -0.68220 -0.62469 -0.57801 -0.56397 -0.51468 Alpha occ. eigenvalues -- -0.50530 -0.47962 -0.45952 -0.44938 -0.42179 Alpha occ. eigenvalues -- -0.41575 -0.39248 -0.39241 -0.38024 -0.35785 Alpha occ. eigenvalues -- -0.35405 -0.33690 -0.33273 -0.24901 -0.23325 Alpha occ. eigenvalues -- -0.23179 Alpha virt. eigenvalues -- -0.07358 -0.04212 0.01856 0.07002 0.09473 Alpha virt. eigenvalues -- 0.10065 0.11849 0.12049 0.14124 0.15368 Alpha virt. eigenvalues -- 0.16966 0.17534 0.19179 0.19569 0.20475 Alpha virt. eigenvalues -- 0.25343 0.27839 0.29042 0.31795 0.33066 Alpha virt. eigenvalues -- 0.34145 0.41106 0.41571 0.46216 0.48979 Alpha virt. eigenvalues -- 0.51533 0.51985 0.53523 0.54708 0.56497 Alpha virt. eigenvalues -- 0.57053 0.59091 0.60357 0.62104 0.62483 Alpha virt. eigenvalues -- 0.63905 0.64773 0.65612 0.66949 0.68422 Alpha virt. eigenvalues -- 0.70276 0.73619 0.77715 0.79110 0.80050 Alpha virt. eigenvalues -- 0.82080 0.83179 0.84630 0.85632 0.86190 Alpha virt. eigenvalues -- 0.87378 0.87745 0.88776 0.90325 0.92359 Alpha virt. eigenvalues -- 0.93450 0.95047 0.99315 0.99824 1.01540 Alpha virt. eigenvalues -- 1.03621 1.05018 1.05860 1.09077 1.10561 Alpha virt. eigenvalues -- 1.12945 1.15411 1.18712 1.25672 1.30762 Alpha virt. eigenvalues -- 1.32268 1.35296 1.38147 1.45427 1.46565 Alpha virt. eigenvalues -- 1.51688 1.54033 1.54633 1.57498 1.59954 Alpha virt. eigenvalues -- 1.61975 1.63312 1.69195 1.72604 1.77221 Alpha virt. eigenvalues -- 1.81050 1.82197 1.83337 1.85879 1.91782 Alpha virt. eigenvalues -- 1.92166 1.93332 1.95697 1.98691 2.01327 Alpha virt. eigenvalues -- 2.02782 2.06715 2.07528 2.08864 2.14969 Alpha virt. eigenvalues -- 2.15832 2.18305 2.19849 2.25379 2.28906 Alpha virt. eigenvalues -- 2.30458 2.36171 2.39431 2.44680 2.49286 Alpha virt. eigenvalues -- 2.50377 2.52817 2.57807 2.60840 2.64239 Alpha virt. eigenvalues -- 2.69196 2.73471 2.76659 2.85004 2.92597 Alpha virt. eigenvalues -- 2.97285 3.03230 3.07076 3.33490 3.91671 Alpha virt. eigenvalues -- 4.06615 4.12174 4.15129 4.19937 4.28706 Alpha virt. eigenvalues -- 4.30541 4.44284 4.56066 4.70714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.390294 0.359703 0.400620 -0.070843 -0.031657 0.005465 2 H 0.359703 0.537933 -0.040721 0.004887 -0.006811 0.000032 3 C 0.400620 -0.040721 4.980283 0.359891 0.515963 -0.046312 4 H -0.070843 0.004887 0.359891 0.600875 -0.034169 -0.007257 5 C -0.031657 -0.006811 0.515963 -0.034169 4.903157 0.352685 6 H 0.005465 0.000032 -0.046312 -0.007257 0.352685 0.604730 7 C -0.013640 0.001295 -0.042531 0.005954 0.531644 -0.036712 8 H 0.000005 0.000002 0.006660 -0.000201 -0.043937 -0.010632 9 C 0.003578 0.004444 -0.012184 0.000060 -0.043800 0.005925 10 H -0.000076 0.000051 -0.000047 0.000002 0.006306 -0.000208 11 C -0.008287 0.001173 0.002241 -0.000094 -0.006740 -0.000018 12 H 0.000035 -0.000233 -0.000025 0.000000 -0.000034 0.000002 13 C -0.012550 -0.004384 -0.003047 0.000075 0.002197 -0.000038 14 H 0.000564 0.000540 0.000040 0.000003 -0.000084 0.000000 15 C 0.071266 -0.021317 -0.016428 0.000724 -0.009297 0.000033 16 H -0.020502 0.001160 -0.005419 0.000306 0.003829 -0.000204 17 H -0.007380 0.000661 0.000419 -0.000066 0.000316 0.000000 18 C 0.310285 -0.030991 0.004145 -0.005904 0.002735 -0.000124 19 O -0.062147 0.002882 0.003391 0.000137 -0.000103 0.000000 20 H -0.132334 0.005650 0.010593 0.011214 0.000153 0.000017 7 8 9 10 11 12 1 C -0.013640 0.000005 0.003578 -0.000076 -0.008287 0.000035 2 H 0.001295 0.000002 0.004444 0.000051 0.001173 -0.000233 3 C -0.042531 0.006660 -0.012184 -0.000047 0.002241 -0.000025 4 H 0.005954 -0.000201 0.000060 0.000002 -0.000094 0.000000 5 C 0.531644 -0.043937 -0.043800 0.006306 -0.006740 -0.000034 6 H -0.036712 -0.010632 0.005925 -0.000208 -0.000018 0.000002 7 C 4.896361 0.349819 0.519322 -0.040530 -0.043102 0.006062 8 H 0.349819 0.612735 -0.040793 -0.012442 0.006323 -0.000208 9 C 0.519322 -0.040793 4.904619 0.350808 0.537080 -0.037109 10 H -0.040530 -0.012442 0.350808 0.613576 -0.044401 -0.011142 11 C -0.043102 0.006323 0.537080 -0.044401 4.875594 0.352145 12 H 0.006062 -0.000208 -0.037109 -0.011142 0.352145 0.604957 13 C -0.011142 -0.000044 -0.043566 0.006526 0.537327 -0.048671 14 H 0.000055 0.000002 0.005834 -0.000196 -0.034711 -0.007546 15 C 0.003722 -0.000076 -0.013861 -0.000064 -0.042965 0.006644 16 H 0.003513 0.000066 0.002184 -0.000014 -0.010231 -0.000008 17 H -0.000063 0.000000 0.000104 0.000003 0.004366 -0.000204 18 C 0.000238 0.000000 -0.000027 0.000000 0.000295 -0.000003 19 O 0.000004 0.000000 -0.000002 0.000000 0.000016 0.000000 20 H 0.000020 0.000000 0.000001 0.000000 -0.000004 0.000000 13 14 15 16 17 18 1 C -0.012550 0.000564 0.071266 -0.020502 -0.007380 0.310285 2 H -0.004384 0.000540 -0.021317 0.001160 0.000661 -0.030991 3 C -0.003047 0.000040 -0.016428 -0.005419 0.000419 0.004145 4 H 0.000075 0.000003 0.000724 0.000306 -0.000066 -0.005904 5 C 0.002197 -0.000084 -0.009297 0.003829 0.000316 0.002735 6 H -0.000038 0.000000 0.000033 -0.000204 0.000000 -0.000124 7 C -0.011142 0.000055 0.003722 0.003513 -0.000063 0.000238 8 H -0.000044 0.000002 -0.000076 0.000066 0.000000 0.000000 9 C -0.043566 0.005834 -0.013861 0.002184 0.000104 -0.000027 10 H 0.006526 -0.000196 -0.000064 -0.000014 0.000003 0.000000 11 C 0.537327 -0.034711 -0.042965 -0.010231 0.004366 0.000295 12 H -0.048671 -0.007546 0.006644 -0.000008 -0.000204 -0.000003 13 C 4.827005 0.364050 0.532547 -0.034994 -0.022412 -0.000062 14 H 0.364050 0.587063 -0.056933 0.004719 -0.007163 -0.000001 15 C 0.532547 -0.056933 5.151107 0.373862 0.358921 0.000450 16 H -0.034994 0.004719 0.373862 0.530478 -0.035162 -0.000410 17 H -0.022412 -0.007163 0.358921 -0.035162 0.536310 0.001097 18 C -0.000062 -0.000001 0.000450 -0.000410 0.001097 4.596332 19 O -0.000040 -0.000008 -0.001989 0.000048 0.000602 0.537673 20 H 0.000016 0.000005 0.000138 -0.000006 0.000515 0.344595 19 20 1 C -0.062147 -0.132334 2 H 0.002882 0.005650 3 C 0.003391 0.010593 4 H 0.000137 0.011214 5 C -0.000103 0.000153 6 H 0.000000 0.000017 7 C 0.000004 0.000020 8 H 0.000000 0.000000 9 C -0.000002 0.000001 10 H 0.000000 0.000000 11 C 0.000016 -0.000004 12 H 0.000000 0.000000 13 C -0.000040 0.000016 14 H -0.000008 0.000005 15 C -0.001989 0.000138 16 H 0.000048 -0.000006 17 H 0.000602 0.000515 18 C 0.537673 0.344595 19 O 7.994528 -0.056189 20 H -0.056189 0.720684 Mulliken atomic charges: 1 1 C -0.182398 2 H 0.184042 3 C -0.117532 4 H 0.134407 5 C -0.142350 6 H 0.132616 7 C -0.130288 8 H 0.132721 9 C -0.142616 10 H 0.131849 11 C -0.126009 12 H 0.135337 13 C -0.088792 14 H 0.143767 15 C -0.336484 16 H 0.186786 17 H 0.169137 18 C 0.239677 19 O -0.418802 20 H 0.094932 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001644 2 H 0.000000 3 C 0.016876 4 H 0.000000 5 C -0.009734 6 H 0.000000 7 C 0.002432 8 H 0.000000 9 C -0.010767 10 H 0.000000 11 C 0.009328 12 H 0.000000 13 C 0.054975 14 H 0.000000 15 C 0.019439 16 H 0.000000 17 H 0.000000 18 C 0.334609 19 O -0.418802 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.265700 2 H 0.000066 3 C 0.038195 4 H 0.015654 5 C -0.071136 6 H 0.000666 7 C 0.068913 8 H -0.007718 9 C -0.048801 10 H -0.006540 11 C 0.062762 12 H 0.000770 13 C -0.083886 14 H 0.020247 15 C 0.066285 16 H 0.003901 17 H 0.028721 18 C 0.975446 19 O -0.708216 20 H -0.089629 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.265634 2 H 0.000000 3 C 0.053849 4 H 0.000000 5 C -0.070470 6 H 0.000000 7 C 0.061195 8 H 0.000000 9 C -0.055341 10 H 0.000000 11 C 0.063531 12 H 0.000000 13 C -0.063640 14 H 0.000000 15 C 0.098907 16 H 0.000000 17 H 0.000000 18 C 0.885818 19 O -0.708216 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1549.6255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7032 Y= 0.9121 Z= 1.4029 Tot= 3.1792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9198 YY= -54.1391 ZZ= -60.1015 XY= 3.0579 XZ= 6.4784 YZ= 1.1359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8663 YY= 5.9144 ZZ= -0.0480 XY= 3.0579 XZ= 6.4784 YZ= 1.1359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.8395 YYY= -3.0916 ZZZ= -0.3798 XYY= 0.9175 XXY= 14.0699 XXZ= 7.0854 XZZ= 5.3819 YZZ= -1.5124 YYZ= 0.9195 XYZ= -5.8710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1312.3931 YYYY= -614.5276 ZZZZ= -183.0524 XXXY= 26.6484 XXXZ= 57.4041 YYYX= -11.5947 YYYZ= 19.3114 ZZZX= -5.9689 ZZZY= 1.7811 XXYY= -298.0144 XXZZ= -240.4133 YYZZ= -144.2029 XXYZ= -2.0014 YYXZ= 7.5403 ZZXY= -0.0748 N-N= 4.756642110019D+02 E-N=-1.935687320439D+03 KE= 4.200259132843D+02 Exact polarizability: 143.195 -0.952 122.109 11.888 7.052 60.238 Approx polarizability: 257.426 -6.115 234.659 22.235 13.046 99.961 Full mass-weighted force constant matrix: Low frequencies --- -333.8227 -0.0004 0.0003 0.0005 4.7044 6.2339 Low frequencies --- 11.9126 88.4050 103.9793 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.5003539 8.1280889 14.7908192 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 -- -333.8225 88.3990 103.9777 Red. masses -- 8.2154 4.9767 6.8888 Frc consts -- 0.5394 0.0229 0.0439 IR Inten -- 8.4385 2.5392 3.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.37 0.33 0.07 0.00 -0.13 -0.06 0.17 -0.09 2 1 0.02 0.01 -0.04 0.14 -0.05 -0.14 -0.13 0.17 -0.04 3 6 -0.07 -0.01 0.02 0.01 -0.02 -0.16 -0.04 0.15 -0.03 4 1 0.02 0.06 -0.18 0.01 0.01 -0.21 -0.04 0.16 -0.04 5 6 0.05 0.00 0.03 0.00 -0.02 -0.07 -0.07 0.06 0.07 6 1 0.02 -0.02 0.06 0.06 0.00 -0.08 -0.14 0.02 0.13 7 6 -0.02 -0.04 -0.07 -0.07 0.00 0.11 -0.02 -0.03 0.11 8 1 0.04 0.02 -0.22 -0.07 0.03 0.24 -0.08 -0.11 0.20 9 6 -0.03 0.04 0.06 -0.16 0.01 0.18 0.09 -0.04 0.02 10 1 -0.09 -0.02 0.20 -0.24 0.02 0.36 0.08 -0.08 0.03 11 6 0.06 -0.03 0.01 -0.15 0.01 0.05 0.17 0.00 -0.09 12 1 0.07 -0.01 -0.05 -0.23 0.01 0.12 0.23 0.00 -0.14 13 6 -0.02 0.05 -0.06 -0.04 -0.01 -0.14 0.20 0.05 -0.11 14 1 -0.06 -0.02 0.14 -0.08 0.00 -0.23 0.30 0.10 -0.16 15 6 0.24 0.40 -0.35 0.06 -0.06 -0.18 0.10 0.08 -0.06 16 1 0.00 0.01 0.03 0.13 -0.08 -0.09 0.02 0.03 -0.06 17 1 0.14 0.28 -0.26 0.11 -0.09 -0.30 0.16 0.18 -0.08 18 6 -0.05 -0.10 0.07 0.06 0.08 0.02 -0.09 -0.01 -0.07 19 8 -0.01 0.02 -0.01 0.18 0.00 0.26 -0.24 -0.35 0.21 20 1 -0.06 -0.03 0.02 -0.05 0.23 -0.05 0.04 0.12 -0.28 4 5 6 A A A Frequencies -- 181.7638 217.2166 247.7452 Red. masses -- 3.1622 2.5457 4.0245 Frc consts -- 0.0616 0.0708 0.1455 IR Inten -- 0.0943 4.0991 1.2362 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.02 -0.02 -0.05 0.00 0.08 0.12 0.16 2 1 0.05 -0.12 0.01 -0.05 -0.08 0.04 0.03 0.17 0.15 3 6 0.04 -0.03 -0.08 -0.02 -0.06 0.05 0.08 0.16 0.11 4 1 0.06 0.02 -0.18 0.01 -0.07 0.02 0.03 0.24 0.05 5 6 0.02 -0.08 0.09 -0.01 -0.05 0.13 0.07 0.03 -0.03 6 1 0.03 -0.11 0.18 0.00 -0.07 0.23 -0.05 0.04 -0.15 7 6 -0.02 -0.07 0.17 0.00 0.02 -0.06 0.13 -0.08 -0.05 8 1 -0.04 -0.07 0.34 0.03 0.05 -0.14 0.15 -0.07 -0.15 9 6 -0.02 -0.03 -0.03 0.02 0.04 -0.13 0.01 -0.08 0.06 10 1 -0.02 0.00 -0.03 0.09 0.05 -0.27 -0.04 0.00 0.15 11 6 0.03 -0.01 -0.14 -0.03 0.02 0.03 -0.13 -0.16 0.04 12 1 0.13 0.00 -0.25 -0.03 0.02 0.04 -0.25 -0.14 0.13 13 6 -0.04 0.06 0.02 -0.08 -0.01 0.09 -0.08 -0.13 -0.05 14 1 0.06 0.07 0.13 -0.18 -0.07 0.15 -0.05 -0.14 0.02 15 6 -0.21 0.19 0.04 0.08 -0.03 -0.01 -0.14 0.03 -0.13 16 1 -0.35 0.24 -0.14 0.19 -0.01 0.06 -0.28 -0.01 -0.20 17 1 -0.29 0.28 0.28 0.08 -0.11 -0.09 -0.14 0.14 -0.03 18 6 0.06 0.02 -0.07 0.02 0.14 -0.17 0.09 0.12 -0.04 19 8 0.09 -0.01 0.00 0.03 -0.04 0.08 -0.07 -0.04 -0.02 20 1 0.05 0.12 -0.16 0.05 0.50 -0.54 0.28 0.26 -0.29 7 8 9 A A A Frequencies -- 272.0678 285.9344 354.1843 Red. masses -- 3.3375 3.4336 2.9015 Frc consts -- 0.1456 0.1654 0.2145 IR Inten -- 1.3343 6.2154 0.6283 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.15 -0.13 0.10 -0.03 0.18 0.10 0.06 0.12 2 1 0.13 0.22 -0.20 0.15 -0.10 0.20 0.16 -0.04 0.15 3 6 -0.01 -0.03 0.11 -0.04 -0.07 0.08 0.00 0.13 -0.13 4 1 -0.11 -0.12 0.35 -0.14 0.01 0.09 -0.06 0.32 -0.31 5 6 -0.04 -0.13 0.10 -0.05 -0.06 -0.11 -0.05 -0.02 -0.01 6 1 -0.09 -0.18 0.26 0.00 -0.02 -0.23 -0.09 -0.03 0.00 7 6 -0.03 -0.05 -0.10 -0.12 0.01 -0.06 -0.09 -0.05 0.11 8 1 0.01 0.00 -0.15 -0.08 0.06 -0.10 -0.12 -0.07 0.27 9 6 -0.10 -0.05 -0.08 -0.16 0.00 0.07 -0.03 0.00 -0.12 10 1 -0.08 -0.05 -0.12 -0.19 -0.08 0.16 0.02 0.01 -0.22 11 6 -0.10 -0.01 0.09 0.03 0.09 -0.04 -0.01 0.02 -0.06 12 1 -0.10 -0.11 0.24 0.14 0.06 -0.10 0.05 0.01 -0.11 13 6 0.00 0.13 0.02 0.08 0.14 -0.09 -0.11 -0.02 0.10 14 1 0.02 0.13 0.03 0.20 0.24 -0.30 -0.27 -0.12 0.23 15 6 0.04 0.15 -0.06 0.00 -0.03 0.13 0.12 -0.05 -0.03 16 1 0.10 0.18 -0.06 0.00 -0.11 0.24 0.32 0.01 0.06 17 1 0.08 0.16 -0.12 -0.01 -0.12 0.07 0.09 -0.23 -0.13 18 6 0.08 -0.07 0.05 0.14 0.05 -0.05 0.10 -0.02 0.09 19 8 0.04 -0.06 -0.03 -0.01 -0.08 -0.05 -0.03 -0.03 -0.06 20 1 0.09 -0.32 0.28 0.31 0.21 -0.31 0.22 -0.15 0.14 10 11 12 A A A Frequencies -- 476.3136 529.4939 539.3803 Red. masses -- 3.9263 3.0317 3.6699 Frc consts -- 0.5248 0.5008 0.6291 IR Inten -- 0.4831 4.3583 10.5367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.01 -0.06 -0.03 0.08 -0.12 0.07 0.00 2 1 -0.08 -0.07 0.05 -0.16 -0.08 0.18 -0.44 0.28 0.02 3 6 0.15 0.03 -0.06 -0.03 0.15 -0.12 0.02 0.14 0.16 4 1 0.22 0.07 -0.20 0.04 0.30 -0.40 0.02 0.14 0.17 5 6 0.16 -0.11 0.01 -0.08 0.04 0.16 0.00 0.06 -0.06 6 1 0.07 -0.13 -0.02 -0.13 0.01 0.21 -0.13 0.08 -0.23 7 6 0.17 -0.14 0.03 -0.02 0.02 -0.05 0.03 -0.08 0.01 8 1 0.23 -0.04 0.11 -0.01 0.01 -0.20 0.05 -0.06 -0.04 9 6 -0.09 -0.07 -0.09 0.03 0.01 -0.06 -0.09 -0.06 0.05 10 1 -0.10 0.08 -0.11 0.08 0.01 -0.18 -0.12 -0.02 0.10 11 6 -0.12 -0.02 -0.01 -0.07 -0.03 0.14 0.01 -0.03 -0.14 12 1 -0.01 -0.12 0.04 -0.12 -0.05 0.21 0.17 -0.03 -0.29 13 6 -0.01 0.21 -0.05 0.09 0.02 -0.11 -0.10 0.06 0.07 14 1 0.15 0.32 -0.25 0.23 0.14 -0.35 -0.09 0.04 0.13 15 6 0.04 -0.01 0.10 -0.05 -0.05 0.06 0.05 0.00 0.05 16 1 0.22 -0.07 0.36 -0.20 -0.18 0.15 0.24 0.00 0.21 17 1 0.12 -0.18 -0.20 0.00 0.03 0.01 0.05 -0.19 -0.11 18 6 -0.13 0.06 0.04 0.02 -0.10 -0.04 -0.05 -0.13 -0.14 19 8 -0.14 0.08 0.03 0.14 -0.03 -0.02 0.22 -0.03 0.02 20 1 -0.17 0.10 0.02 -0.01 -0.09 -0.02 -0.18 -0.09 -0.09 13 14 15 A A A Frequencies -- 574.6671 679.5361 708.9339 Red. masses -- 2.8143 1.5419 1.8713 Frc consts -- 0.5476 0.4195 0.5541 IR Inten -- 6.6761 44.9355 26.9214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.03 0.00 0.05 0.00 -0.03 0.00 2 1 -0.03 0.04 0.00 -0.14 0.06 0.06 0.16 -0.06 -0.08 3 6 -0.03 -0.08 0.09 0.05 0.04 0.02 -0.08 -0.02 -0.06 4 1 -0.06 -0.16 0.24 -0.01 0.01 0.12 -0.08 -0.20 0.19 5 6 -0.03 0.09 -0.17 0.03 -0.05 -0.06 -0.04 0.13 0.01 6 1 0.04 0.15 -0.32 -0.03 -0.12 0.13 -0.10 0.01 0.39 7 6 -0.02 0.00 0.20 -0.03 -0.01 0.00 0.08 0.00 -0.05 8 1 -0.11 -0.11 0.38 -0.07 -0.02 0.36 -0.07 -0.17 0.27 9 6 0.11 -0.01 -0.16 -0.04 0.02 -0.10 0.09 -0.02 0.01 10 1 0.19 0.08 -0.36 -0.16 -0.08 0.21 -0.11 0.00 0.44 11 6 -0.10 -0.05 0.09 0.02 0.07 0.03 -0.03 -0.09 -0.08 12 1 -0.12 -0.08 0.15 -0.18 -0.05 0.43 -0.21 -0.17 0.23 13 6 0.02 0.05 -0.02 0.08 0.00 -0.06 -0.03 0.09 -0.03 14 1 0.17 0.15 -0.20 -0.21 -0.19 0.24 -0.06 0.02 0.20 15 6 -0.01 0.04 -0.03 0.03 -0.03 -0.01 0.00 0.01 0.05 16 1 -0.05 -0.07 0.10 -0.05 0.12 -0.30 0.17 0.00 0.20 17 1 0.16 0.17 -0.25 -0.20 -0.09 0.38 -0.09 -0.27 -0.01 18 6 0.02 -0.02 -0.02 -0.05 -0.02 -0.02 0.05 0.01 0.02 19 8 0.04 -0.01 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.01 20 1 0.03 0.05 -0.09 -0.07 0.04 -0.06 0.09 0.03 -0.03 16 17 18 A A A Frequencies -- 778.1693 830.2720 856.4716 Red. masses -- 1.3608 3.5783 1.3388 Frc consts -- 0.4855 1.4534 0.5786 IR Inten -- 6.7531 1.9252 3.1182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.02 -0.06 -0.02 -0.02 -0.02 0.02 2 1 -0.02 0.06 -0.01 0.09 -0.09 -0.04 0.08 0.14 -0.15 3 6 0.04 0.05 -0.03 0.09 0.00 -0.01 -0.01 0.05 -0.07 4 1 -0.03 -0.09 0.24 0.25 -0.23 0.13 -0.12 -0.20 0.41 5 6 0.03 -0.02 -0.05 0.04 0.24 0.07 0.00 0.01 -0.06 6 1 -0.03 -0.18 0.45 0.15 0.25 0.12 -0.12 -0.13 0.33 7 6 -0.02 0.03 -0.06 -0.07 0.11 0.01 0.04 -0.05 0.02 8 1 -0.10 0.00 0.39 -0.03 0.18 -0.06 0.05 -0.05 -0.09 9 6 -0.03 0.01 -0.03 -0.25 -0.08 -0.08 0.00 -0.01 0.06 10 1 -0.11 -0.06 0.16 -0.17 -0.01 -0.30 0.18 0.07 -0.37 11 6 0.03 0.01 0.01 -0.06 -0.17 -0.05 -0.02 0.03 0.08 12 1 0.06 0.04 -0.09 0.16 -0.26 -0.15 0.23 0.14 -0.34 13 6 -0.02 -0.09 0.07 0.11 -0.07 0.02 -0.01 0.02 -0.03 14 1 0.18 0.07 -0.24 0.19 -0.05 0.08 -0.08 0.01 -0.07 15 6 -0.03 0.00 0.01 0.10 0.00 0.05 0.01 -0.01 -0.02 16 1 -0.15 -0.19 0.20 0.01 0.13 -0.23 -0.02 0.02 -0.09 17 1 0.27 0.29 -0.31 0.01 0.11 0.32 -0.22 -0.20 0.26 18 6 -0.01 -0.01 0.00 0.02 0.01 0.03 0.01 -0.01 0.01 19 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.03 -0.04 0.03 0.06 -0.03 0.03 0.06 -0.08 19 20 21 A A A Frequencies -- 887.1827 931.3196 939.3902 Red. masses -- 3.6771 1.2696 1.3747 Frc consts -- 1.7052 0.6488 0.7147 IR Inten -- 2.4271 7.5493 1.3915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.02 0.03 0.02 0.01 -0.01 -0.04 2 1 0.14 -0.18 0.00 -0.17 -0.33 0.40 0.06 0.18 -0.21 3 6 -0.14 -0.06 0.01 -0.02 -0.05 0.04 -0.03 -0.03 0.08 4 1 0.00 -0.04 -0.16 0.00 0.10 -0.19 0.07 0.26 -0.43 5 6 -0.06 0.15 0.05 -0.02 0.00 -0.02 0.03 0.02 -0.04 6 1 -0.23 0.15 -0.14 -0.03 -0.06 0.17 0.02 -0.04 0.16 7 6 0.25 -0.18 0.01 0.04 0.03 -0.07 -0.01 0.00 -0.02 8 1 0.23 -0.20 0.12 -0.08 -0.08 0.35 -0.05 -0.02 0.18 9 6 -0.16 -0.01 -0.08 0.02 -0.01 0.05 0.01 0.03 -0.05 10 1 -0.25 0.06 0.12 0.07 0.06 -0.08 -0.09 -0.02 0.20 11 6 0.06 0.20 0.04 -0.05 -0.02 0.01 -0.03 -0.04 0.07 12 1 0.10 0.13 0.10 0.08 0.05 -0.24 0.20 0.05 -0.31 13 6 -0.01 -0.06 0.05 0.00 0.02 0.02 -0.01 -0.02 -0.01 14 1 -0.11 -0.01 -0.27 0.11 0.12 -0.15 0.02 0.02 -0.09 15 6 0.02 -0.04 -0.02 0.02 -0.01 -0.03 0.04 0.03 0.00 16 1 -0.25 -0.07 -0.20 0.22 0.33 -0.40 -0.16 -0.21 0.20 17 1 0.15 0.35 0.06 0.01 0.06 0.06 -0.23 -0.23 0.29 18 6 0.06 0.02 0.02 -0.03 -0.02 0.00 0.02 0.05 -0.04 19 8 0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 20 1 0.09 -0.05 0.06 -0.04 0.00 -0.01 -0.03 -0.18 0.22 22 23 24 A A A Frequencies -- 974.6059 993.8707 1006.3747 Red. masses -- 1.3278 1.6002 1.7151 Frc consts -- 0.7431 0.9313 1.0234 IR Inten -- 3.3546 3.1117 1.7064 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 -0.02 -0.02 0.03 -0.02 -0.04 2 1 -0.04 -0.10 0.10 0.07 0.03 -0.09 0.03 -0.07 -0.01 3 6 -0.03 -0.04 0.05 0.05 0.00 0.02 0.07 0.00 0.06 4 1 0.03 0.14 -0.26 0.16 -0.02 -0.06 0.22 0.05 -0.18 5 6 0.03 0.04 -0.09 -0.01 0.05 0.06 0.00 0.08 -0.02 6 1 -0.04 -0.16 0.52 0.02 0.14 -0.22 -0.05 -0.01 0.25 7 6 0.01 -0.01 0.03 -0.02 0.00 -0.08 -0.06 -0.02 0.01 8 1 0.06 0.04 -0.15 -0.17 -0.14 0.39 -0.09 -0.08 -0.14 9 6 -0.05 0.00 0.05 -0.01 -0.06 0.00 0.00 -0.07 0.01 10 1 0.13 0.06 -0.38 0.04 -0.20 -0.08 0.08 -0.24 -0.12 11 6 0.03 0.00 -0.02 0.04 0.03 0.11 0.10 0.06 0.00 12 1 -0.08 -0.05 0.16 0.32 0.06 -0.22 -0.06 -0.08 0.40 13 6 0.04 0.01 -0.05 0.02 0.06 -0.07 -0.07 0.01 0.06 14 1 -0.19 -0.19 0.34 -0.28 -0.18 0.37 0.19 0.24 -0.38 15 6 -0.03 0.00 0.02 -0.09 -0.02 -0.02 -0.05 0.01 -0.09 16 1 -0.06 -0.09 0.14 0.07 -0.01 0.09 0.08 0.01 0.01 17 1 0.16 0.13 -0.22 0.06 -0.05 -0.36 -0.27 -0.37 0.00 18 6 0.00 0.02 -0.02 0.00 -0.02 0.03 -0.01 -0.03 0.04 19 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 20 1 -0.02 -0.10 0.11 0.02 0.12 -0.12 0.00 0.16 -0.16 25 26 27 A A A Frequencies -- 1008.3265 1025.0570 1061.5783 Red. masses -- 1.3458 1.6083 1.2385 Frc consts -- 0.8062 0.9956 0.8224 IR Inten -- 1.8613 1.9136 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.04 0.05 0.01 0.07 -0.04 2 1 0.00 -0.14 0.11 -0.11 -0.20 0.23 -0.20 -0.45 0.47 3 6 0.00 0.00 0.02 0.05 0.01 -0.03 -0.01 -0.01 -0.02 4 1 0.02 0.01 -0.03 0.07 -0.20 0.24 -0.05 -0.13 0.18 5 6 0.01 0.03 -0.04 0.00 0.03 0.01 0.01 -0.01 0.01 6 1 -0.04 -0.07 0.25 0.00 0.04 0.01 0.06 0.03 -0.09 7 6 -0.03 -0.03 0.08 -0.03 -0.01 0.02 0.02 0.01 0.01 8 1 0.10 0.07 -0.50 -0.02 -0.03 -0.17 0.05 0.06 0.03 9 6 0.03 0.02 -0.08 0.01 -0.04 -0.03 -0.03 0.01 -0.02 10 1 -0.21 -0.10 0.50 -0.05 -0.16 0.14 -0.04 0.02 0.00 11 6 -0.02 -0.01 0.06 0.03 0.02 0.04 0.01 -0.01 0.02 12 1 0.19 0.07 -0.28 0.11 0.01 -0.01 0.06 0.01 -0.06 13 6 0.00 0.01 -0.02 -0.02 0.02 0.00 0.02 -0.02 0.00 14 1 -0.05 -0.03 0.07 -0.01 0.04 -0.03 0.01 -0.06 0.13 15 6 -0.02 -0.02 0.01 -0.05 -0.02 -0.03 0.01 0.07 -0.06 16 1 0.12 0.15 -0.12 0.13 0.13 -0.10 -0.19 -0.33 0.38 17 1 0.10 0.09 -0.13 -0.01 -0.07 -0.15 -0.20 -0.27 0.06 18 6 -0.02 -0.05 0.05 0.03 0.12 -0.13 0.00 -0.02 0.02 19 8 0.00 0.01 -0.01 -0.01 -0.03 0.03 0.00 0.01 0.00 20 1 0.01 0.18 -0.20 -0.10 -0.50 0.56 0.00 0.04 -0.05 28 29 30 A A A Frequencies -- 1100.8374 1144.8452 1167.3596 Red. masses -- 1.5621 3.0925 1.7187 Frc consts -- 1.1153 2.3881 1.3800 IR Inten -- 0.6278 164.7745 0.7961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 0.27 0.04 0.11 -0.03 0.07 0.05 2 1 -0.01 0.22 -0.12 0.67 -0.04 -0.05 -0.25 0.29 0.03 3 6 -0.08 -0.03 -0.03 -0.03 -0.02 -0.02 -0.07 -0.07 -0.07 4 1 -0.20 0.08 -0.04 -0.26 0.11 0.07 -0.23 0.04 -0.04 5 6 0.02 -0.02 0.00 -0.01 0.05 0.03 0.07 -0.01 0.01 6 1 0.11 -0.01 0.01 0.11 0.09 -0.01 0.46 0.07 0.10 7 6 0.07 0.03 0.02 0.02 -0.01 0.00 0.02 0.07 0.01 8 1 0.17 0.19 0.07 -0.01 -0.05 -0.01 0.08 0.16 -0.01 9 6 -0.07 0.03 -0.03 -0.01 -0.01 0.00 0.00 -0.07 -0.01 10 1 -0.08 0.08 -0.03 -0.01 0.01 -0.02 -0.01 -0.16 0.03 11 6 0.04 -0.01 0.03 0.01 0.00 0.00 0.05 -0.03 0.01 12 1 0.04 -0.01 0.03 0.04 -0.03 0.02 0.35 -0.29 0.14 13 6 0.07 -0.08 0.02 -0.01 0.00 0.01 -0.06 0.11 0.03 14 1 0.42 0.03 0.15 -0.04 -0.01 -0.01 -0.25 0.07 -0.12 15 6 -0.10 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.07 -0.05 16 1 0.46 0.29 0.05 -0.09 -0.10 0.07 -0.26 -0.13 -0.19 17 1 -0.16 -0.39 -0.27 -0.01 0.00 0.01 0.03 0.10 0.02 18 6 0.00 0.00 0.00 -0.26 -0.08 -0.14 0.01 -0.01 0.01 19 8 0.01 -0.01 0.00 0.02 0.02 0.03 0.01 0.00 0.00 20 1 0.03 -0.01 -0.01 -0.46 -0.06 -0.04 0.06 0.01 -0.03 31 32 33 A A A Frequencies -- 1252.5728 1289.7499 1307.3359 Red. masses -- 1.4735 1.5048 1.4754 Frc consts -- 1.3621 1.4749 1.4857 IR Inten -- 0.1233 0.5988 3.0910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.04 0.06 -0.02 0.03 -0.10 0.13 0.08 2 1 0.51 -0.43 -0.09 -0.27 0.29 0.00 0.42 -0.05 -0.07 3 6 -0.02 0.09 0.06 0.06 -0.05 -0.03 -0.02 -0.03 -0.02 4 1 -0.03 0.09 0.07 0.17 -0.09 -0.09 0.57 -0.41 -0.19 5 6 0.00 -0.06 -0.02 -0.08 0.00 -0.01 0.01 -0.03 -0.01 6 1 -0.27 -0.11 -0.09 -0.39 -0.08 0.00 0.15 -0.01 0.05 7 6 0.02 0.05 0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 8 1 0.16 0.28 0.10 -0.01 -0.04 -0.07 0.01 0.02 -0.02 9 6 -0.01 0.03 0.00 0.00 0.03 0.01 0.01 -0.03 0.00 10 1 -0.01 0.13 -0.01 -0.06 0.24 0.08 0.01 -0.12 0.02 11 6 0.04 -0.05 0.01 -0.03 0.00 -0.02 -0.03 0.02 -0.01 12 1 0.30 -0.30 0.13 0.09 -0.05 -0.04 -0.15 0.16 -0.10 13 6 -0.01 0.06 0.03 0.04 0.07 0.08 0.01 0.01 0.02 14 1 0.03 0.07 0.05 0.37 0.12 0.41 0.12 0.03 0.13 15 6 -0.02 -0.06 -0.04 -0.01 -0.07 -0.08 0.01 -0.01 -0.02 16 1 -0.13 -0.05 -0.16 -0.31 -0.22 -0.14 -0.05 -0.05 -0.02 17 1 0.00 -0.02 -0.06 -0.02 -0.06 -0.07 -0.01 -0.01 0.02 18 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 19 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 20 1 0.07 -0.05 0.00 -0.09 0.04 0.02 0.27 -0.16 -0.08 34 35 36 A A A Frequencies -- 1340.7777 1378.8137 1442.4411 Red. masses -- 1.2136 1.1523 1.2432 Frc consts -- 1.2855 1.2907 1.5240 IR Inten -- 1.6454 1.3418 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.02 0.02 0.00 -0.01 0.03 0.02 2 1 0.12 -0.16 -0.03 0.04 -0.05 0.01 0.08 -0.02 0.01 3 6 -0.01 0.04 0.02 0.00 0.02 0.01 -0.05 0.03 0.01 4 1 -0.35 0.27 0.10 0.04 -0.03 0.02 0.23 -0.17 -0.03 5 6 0.05 0.01 0.01 0.02 0.00 0.00 0.01 -0.01 -0.01 6 1 0.38 0.09 0.06 0.37 0.08 0.04 0.15 0.02 0.01 7 6 -0.01 -0.02 -0.01 -0.04 -0.06 -0.02 -0.02 -0.03 -0.01 8 1 -0.09 -0.15 -0.04 -0.31 -0.49 -0.13 0.04 0.06 0.04 9 6 0.00 -0.03 0.00 -0.01 0.07 0.01 0.00 0.02 0.00 10 1 0.03 -0.23 -0.01 -0.07 0.58 0.02 0.01 0.02 -0.01 11 6 -0.03 0.04 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 12 1 -0.27 0.27 -0.12 0.24 -0.22 0.12 -0.01 0.00 0.01 13 6 0.01 0.04 0.03 0.01 -0.01 0.00 -0.02 0.00 -0.01 14 1 0.39 0.11 0.34 0.04 0.01 -0.01 0.06 0.02 0.03 15 6 0.01 -0.05 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.00 16 1 -0.16 -0.10 -0.12 0.01 0.02 -0.03 0.00 0.01 -0.03 17 1 0.02 0.00 -0.01 0.00 -0.03 -0.04 0.01 0.02 0.00 18 6 0.01 0.01 0.01 0.00 0.00 0.00 0.06 0.03 0.03 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.06 -0.05 20 1 0.00 0.01 0.01 0.09 -0.04 -0.02 -0.79 0.42 0.23 37 38 39 A A A Frequencies -- 1457.0230 1487.7731 1507.5126 Red. masses -- 1.4273 1.9991 1.4236 Frc consts -- 1.7852 2.6071 1.9062 IR Inten -- 5.4746 6.5889 8.9682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.08 0.03 0.03 -0.02 0.03 0.01 2 1 0.09 -0.02 -0.06 0.24 -0.06 -0.08 0.03 0.00 0.02 3 6 0.04 0.00 0.01 0.08 -0.05 -0.01 -0.04 -0.03 -0.02 4 1 -0.06 0.09 -0.01 -0.18 0.18 -0.03 -0.07 -0.03 0.00 5 6 -0.06 -0.01 -0.01 -0.05 -0.04 -0.01 0.12 0.00 0.02 6 1 0.14 0.02 0.07 -0.12 -0.07 0.04 -0.39 -0.10 -0.12 7 6 0.01 0.03 0.00 0.09 0.14 0.04 0.01 0.02 0.01 8 1 0.04 0.07 -0.03 -0.26 -0.42 -0.22 -0.26 -0.39 -0.11 9 6 0.00 -0.09 -0.01 0.00 -0.08 0.00 -0.03 0.10 0.00 10 1 -0.10 0.39 0.07 -0.01 -0.18 0.05 0.05 -0.39 -0.07 11 6 0.00 -0.01 -0.01 -0.11 0.09 -0.04 0.00 -0.04 -0.01 12 1 -0.26 0.25 -0.16 0.31 -0.22 0.04 -0.04 -0.03 -0.01 13 6 0.11 0.03 0.09 0.06 -0.04 0.02 0.02 0.00 0.02 14 1 -0.42 -0.09 -0.27 -0.08 -0.09 0.00 -0.08 -0.02 -0.10 15 6 -0.01 0.03 0.01 -0.02 0.01 -0.05 0.02 0.03 0.05 16 1 -0.24 0.01 -0.18 0.24 -0.04 0.28 -0.29 0.06 -0.28 17 1 -0.04 -0.35 -0.31 -0.06 0.16 0.19 0.03 -0.32 -0.30 18 6 0.01 0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.01 19 8 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.01 20 1 -0.09 0.04 0.03 -0.22 0.11 0.07 -0.05 0.03 0.01 40 41 42 A A A Frequencies -- 1550.3498 1602.0573 1625.8828 Red. masses -- 1.6943 2.4206 3.5743 Frc consts -- 2.3993 3.6605 5.5669 IR Inten -- 4.7259 0.7188 3.4121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.02 -0.06 0.06 0.02 0.06 -0.04 -0.02 2 1 0.07 -0.03 0.01 0.12 -0.03 0.00 -0.11 0.03 0.02 3 6 0.00 -0.06 -0.03 0.06 -0.10 -0.03 -0.08 0.08 0.03 4 1 -0.18 0.06 0.01 -0.28 0.15 0.01 0.24 -0.15 -0.04 5 6 0.13 0.03 0.03 0.10 0.08 0.04 -0.03 -0.09 -0.03 6 1 -0.45 -0.09 -0.11 -0.28 0.01 -0.04 0.00 -0.09 -0.02 7 6 -0.04 0.04 0.00 -0.12 -0.08 -0.05 0.10 0.21 0.06 8 1 -0.15 -0.11 -0.04 0.17 0.39 0.11 -0.20 -0.27 -0.11 9 6 -0.02 -0.07 -0.03 0.08 -0.10 0.02 -0.02 -0.21 -0.04 10 1 -0.11 0.45 0.01 0.02 0.33 0.06 -0.11 0.33 0.02 11 6 0.11 -0.06 0.05 -0.09 0.13 -0.02 0.08 0.05 0.06 12 1 -0.32 0.31 -0.09 0.31 -0.20 0.13 0.00 0.12 0.04 13 6 -0.03 0.05 0.00 -0.04 -0.08 -0.06 -0.18 -0.06 -0.15 14 1 -0.03 0.06 0.00 0.23 -0.03 0.13 0.34 0.05 0.23 15 6 -0.03 -0.05 -0.05 0.05 0.06 0.07 0.09 0.06 0.12 16 1 0.22 -0.04 0.17 -0.21 0.05 -0.15 -0.30 0.09 -0.24 17 1 -0.02 0.28 0.23 0.06 -0.22 -0.16 0.13 -0.20 -0.16 18 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 19 8 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 20 1 -0.05 0.03 0.02 -0.04 0.02 0.02 0.02 -0.02 -0.02 43 44 45 A A A Frequencies -- 1641.6236 1791.0705 2881.7637 Red. masses -- 5.5065 9.3939 1.0827 Frc consts -- 8.7433 17.7551 5.2974 IR Inten -- 18.3579 298.9434 151.2674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.13 0.05 -0.05 0.05 0.03 0.00 0.00 0.00 2 1 0.32 -0.09 -0.05 0.22 -0.10 -0.04 0.00 0.01 0.01 3 6 0.31 -0.18 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 4 1 -0.34 0.32 0.04 -0.02 0.02 -0.01 0.02 0.01 0.01 5 6 -0.27 0.02 -0.03 0.04 0.00 0.01 0.00 0.00 0.00 6 1 0.19 0.11 0.11 -0.02 -0.01 -0.01 0.00 0.00 0.00 7 6 0.08 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.10 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.08 0.16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.15 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.19 -0.15 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.16 0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.18 0.00 -0.13 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.14 0.08 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.07 0.04 0.08 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.18 0.05 -0.15 0.01 0.01 -0.02 0.00 0.00 0.00 17 1 0.08 -0.08 -0.04 0.01 0.01 -0.03 0.00 0.00 0.00 18 6 0.02 0.00 0.00 0.43 -0.44 -0.32 0.04 0.05 0.05 19 8 0.01 -0.01 -0.01 -0.26 0.30 0.22 0.00 0.00 0.00 20 1 -0.11 0.05 0.04 -0.49 0.03 -0.06 -0.43 -0.62 -0.64 46 47 48 A A A Frequencies -- 3121.7161 3132.7721 3139.7701 Red. masses -- 1.0824 1.0846 1.0863 Frc consts -- 6.2145 6.2714 6.3094 IR Inten -- 1.3787 3.1748 14.3595 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 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 3 6 -0.01 -0.01 -0.01 -0.04 -0.05 -0.03 -0.02 -0.02 -0.02 4 1 0.08 0.09 0.07 0.46 0.55 0.40 0.23 0.28 0.20 5 6 0.00 0.02 0.01 -0.01 0.03 0.01 0.01 -0.01 0.00 6 1 0.06 -0.23 -0.07 0.10 -0.37 -0.11 -0.05 0.16 0.05 7 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.04 0.03 0.00 8 1 -0.56 0.37 -0.06 -0.05 0.03 -0.01 0.48 -0.32 0.05 9 6 -0.05 -0.01 -0.02 0.02 0.00 0.01 -0.03 0.00 -0.01 10 1 0.58 0.07 0.26 -0.29 -0.03 -0.13 0.37 0.05 0.16 11 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.02 12 1 -0.10 -0.17 -0.11 0.09 0.15 0.09 -0.24 -0.38 -0.24 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.07 0.17 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 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 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3152.5352 3162.3460 3168.6612 Red. masses -- 1.0870 1.0900 1.0872 Frc consts -- 6.3649 6.4226 6.4313 IR Inten -- 27.4305 53.4498 24.9628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 4 1 -0.09 -0.11 -0.08 0.16 0.19 0.14 -0.03 -0.04 -0.03 5 6 -0.01 0.02 0.01 0.02 -0.06 -0.02 0.00 0.01 0.00 6 1 0.08 -0.28 -0.08 -0.20 0.74 0.21 0.04 -0.15 -0.04 7 6 0.01 -0.01 0.00 0.03 -0.02 0.00 -0.01 0.01 0.00 8 1 -0.11 0.08 -0.01 -0.33 0.21 -0.04 0.13 -0.09 0.01 9 6 0.04 0.00 0.02 0.01 0.00 0.01 -0.02 0.00 -0.01 10 1 -0.43 -0.05 -0.19 -0.17 -0.02 -0.07 0.23 0.03 0.10 11 6 0.02 0.04 0.02 0.00 0.00 0.00 -0.02 -0.03 -0.02 12 1 -0.27 -0.44 -0.27 0.02 0.02 0.02 0.25 0.40 0.25 13 6 0.02 -0.04 -0.01 0.01 -0.02 -0.01 0.02 -0.05 -0.01 14 1 -0.19 0.48 0.13 -0.11 0.27 0.07 -0.26 0.63 0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.05 0.08 0.05 17 1 0.07 -0.03 0.03 0.06 -0.03 0.03 0.23 -0.11 0.11 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 -- 3183.9128 3253.5600 3285.2795 Red. masses -- 1.0651 1.0904 1.1134 Frc consts -- 6.3615 6.8004 7.0801 IR Inten -- 5.0455 1.3266 1.3066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.05 -0.06 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.42 0.54 0.73 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 0.00 0.00 0.01 0.02 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 -0.25 -0.06 0.00 0.00 0.00 0.02 -0.06 -0.02 15 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 -0.07 0.07 0.02 16 1 -0.23 0.38 0.23 0.00 0.00 0.00 0.37 -0.65 -0.42 17 1 0.67 -0.31 0.34 0.00 0.00 0.00 0.40 -0.19 0.21 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 0.01 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 909.493011785.241272390.39416 X 0.99977 0.00664 0.02040 Y -0.00696 0.99986 0.01552 Z -0.02029 -0.01566 0.99967 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09523 0.04852 0.03623 Rotational constants (GHZ): 1.98434 1.01092 0.75500 1 imaginary frequencies ignored. Zero-point vibrational energy 431388.8 (Joules/Mol) 103.10440 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.19 149.60 261.52 312.53 356.45 (Kelvin) 391.44 411.40 509.59 685.31 761.82 776.05 826.82 977.70 1020.00 1119.61 1194.57 1232.27 1276.46 1339.96 1351.57 1402.24 1429.96 1447.95 1450.76 1474.83 1527.37 1583.86 1647.17 1679.57 1802.17 1855.66 1880.96 1929.08 1983.80 2075.35 2096.33 2140.57 2168.97 2230.60 2305.00 2339.28 2361.93 2576.95 4146.21 4491.45 4507.35 4517.42 4535.79 4549.91 4558.99 4580.93 4681.14 4726.78 Zero-point correction= 0.164307 (Hartree/Particle) Thermal correction to Energy= 0.173272 Thermal correction to Enthalpy= 0.174217 Thermal correction to Gibbs Free Energy= 0.130241 Sum of electronic and zero-point Energies= -423.934827 Sum of electronic and thermal Energies= -423.925862 Sum of electronic and thermal Enthalpies= -423.924918 Sum of electronic and thermal Free Energies= -423.968894 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.730 34.219 92.554 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.592 Rotational 0.889 2.981 29.741 Vibrational 106.953 28.257 22.221 Vibration 1 0.601 1.957 3.695 Vibration 2 0.605 1.946 3.378 Vibration 3 0.630 1.865 2.310 Vibration 4 0.646 1.815 1.982 Vibration 5 0.661 1.767 1.747 Vibration 6 0.675 1.725 1.583 Vibration 7 0.684 1.700 1.498 Vibration 8 0.730 1.567 1.148 Vibration 9 0.833 1.303 0.720 Vibration 10 0.884 1.185 0.588 Vibration 11 0.894 1.163 0.567 Vibration 12 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.124001D-59 -59.906574 -137.939985 Total V=0 0.467074D+16 15.669386 36.080094 Vib (Bot) 0.288157D-73 -73.540372 -169.332963 Vib (Bot) 1 0.232652D+01 0.366706 0.844373 Vib (Bot) 2 0.197222D+01 0.294955 0.679159 Vib (Bot) 3 0.110433D+01 0.043101 0.099243 Vib (Bot) 4 0.911686D+00 -0.040155 -0.092460 Vib (Bot) 5 0.788631D+00 -0.103126 -0.237457 Vib (Bot) 6 0.709592D+00 -0.148991 -0.343065 Vib (Bot) 7 0.670276D+00 -0.173747 -0.400066 Vib (Bot) 8 0.519494D+00 -0.284420 -0.654901 Vib (Bot) 9 0.352235D+00 -0.453167 -1.043456 Vib (Bot) 10 0.302184D+00 -0.519729 -1.196721 Vib (Bot) 11 0.293907D+00 -0.531790 -1.224491 Vib (Bot) 12 0.266581D+00 -0.574171 -1.322078 Vib (V=0) 0.108540D+03 2.035589 4.687116 Vib (V=0) 1 0.287964D+01 0.459338 1.057665 Vib (V=0) 2 0.253461D+01 0.403912 0.930041 Vib (V=0) 3 0.171225D+01 0.233568 0.537809 Vib (V=0) 4 0.153979D+01 0.187463 0.431648 Vib (V=0) 5 0.143378D+01 0.156481 0.360312 Vib (V=0) 6 0.136806D+01 0.136104 0.313391 Vib (V=0) 7 0.133622D+01 0.125879 0.289847 Vib (V=0) 8 0.122102D+01 0.086724 0.199689 Vib (V=0) 9 0.111161D+01 0.045953 0.105812 Vib (V=0) 10 0.108422D+01 0.035118 0.080862 Vib (V=0) 11 0.107998D+01 0.033417 0.076946 Vib (V=0) 12 0.106663D+01 0.028012 0.064501 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610194D+08 7.785468 17.926702 Rotational 0.705228D+06 5.848329 13.466276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006191 -0.000007752 0.000002214 2 1 -0.000003724 0.000005432 -0.000001166 3 6 0.000004726 0.000006792 -0.000002757 4 1 0.000001392 0.000002290 0.000000212 5 6 -0.000000043 0.000001269 -0.000000564 6 1 -0.000000181 -0.000000878 -0.000000557 7 6 -0.000001498 -0.000001946 -0.000001072 8 1 -0.000000099 -0.000001564 -0.000000060 9 6 0.000001130 -0.000003303 -0.000002119 10 1 0.000000190 0.000000162 -0.000000124 11 6 -0.000002144 0.000004620 0.000002375 12 1 -0.000001533 0.000002264 0.000000740 13 6 0.000001697 -0.000005507 -0.000003958 14 1 -0.000000433 -0.000000185 0.000000236 15 6 -0.000005950 -0.000006421 0.000006964 16 1 -0.000000862 0.000003435 0.000000018 17 1 -0.000000470 0.000000779 0.000000596 18 6 0.000001242 -0.000000937 -0.000001420 19 8 0.000000281 0.000002016 0.000000581 20 1 0.000000088 -0.000000567 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007752 RMS 0.000002880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034494 RMS 0.000008053 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 --- -0.05752 0.00719 0.00989 0.01211 0.01578 Eigenvalues --- 0.01876 0.02130 0.02258 0.02404 0.02630 Eigenvalues --- 0.02690 0.02874 0.03313 0.04342 0.07619 Eigenvalues --- 0.09565 0.10327 0.11397 0.12010 0.12472 Eigenvalues --- 0.13012 0.13265 0.13706 0.14109 0.14256 Eigenvalues --- 0.14699 0.15444 0.15893 0.16487 0.17287 Eigenvalues --- 0.17580 0.21095 0.22417 0.29822 0.31305 Eigenvalues --- 0.34720 0.34784 0.34867 0.35123 0.35217 Eigenvalues --- 0.35446 0.36389 0.37321 0.37413 0.39559 Eigenvalues --- 0.43064 0.43135 0.46107 0.49409 0.49733 Eigenvalues --- 0.65381 0.73107 0.85140 1.454501000.00000 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 = 0.057520 Eigenvector: 1 R1 -0.00555 R2 0.18334 R3 0.05027 R4 -0.00270 R5 -0.14442 R6 -0.00054 R7 0.12486 R8 -0.00171 R9 -0.12034 R10 -0.00138 R11 0.12798 R12 -0.00145 R13 -0.15999 R14 -0.00278 R15 0.20250 R16 -0.00436 R17 0.00193 R18 -0.01366 R19 0.00158 A1 -0.07355 A2 -0.02291 A3 -0.03763 A4 0.00976 A5 -0.05637 A6 0.04264 A7 0.03627 A8 -0.04258 A9 0.00631 A10 0.00605 A11 -0.03821 A12 0.03233 A13 0.03252 A14 -0.03591 A15 0.00360 A16 0.01092 A17 -0.05166 A18 0.04067 A19 0.04573 A20 -0.05429 A21 0.00313 A22 -0.11225 A23 -0.07155 A24 -0.02122 A25 0.00268 A26 -0.00541 A27 0.00225 D1 0.25084 D2 0.33021 D3 -0.08217 D4 -0.00279 D5 -0.17503 D6 -0.14142 D7 0.15684 D8 0.19045 D9 -0.12927 D10 -0.04861 D11 -0.04943 D12 0.03123 D13 -0.07563 D14 -0.04902 D15 0.00426 D16 0.03087 D17 -0.16055 D18 -0.18178 D19 -0.13415 D20 -0.15538 D21 0.01992 D22 -0.05788 D23 -0.00158 D24 -0.07938 D25 0.01802 D26 -0.07107 D27 -0.06045 D28 -0.14954 D29 0.41256 D30 -0.09399 D31 0.32370 D32 -0.18285 Angle between quadratic step and forces= 74.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018870 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R2 2.63825 0.00000 0.00000 -0.00005 -0.00005 2.63820 R3 2.78566 0.00000 0.00000 -0.00001 -0.00001 2.78565 R4 2.06272 0.00000 0.00000 0.00000 0.00000 2.06272 R5 2.63859 0.00000 0.00000 0.00004 0.00004 2.63864 R6 2.05891 0.00000 0.00000 0.00000 0.00000 2.05890 R7 2.65194 0.00000 0.00000 -0.00004 -0.00004 2.65190 R8 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 R9 2.66860 0.00001 0.00000 0.00004 0.00004 2.66864 R10 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R11 2.64802 0.00001 0.00000 -0.00004 -0.00004 2.64798 R12 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R13 2.65011 0.00000 0.00000 0.00005 0.00005 2.65017 R14 2.05836 0.00000 0.00000 0.00000 0.00000 2.05837 R15 2.62073 -0.00001 0.00000 -0.00008 -0.00008 2.62066 R16 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 R17 2.05344 0.00000 0.00000 0.00000 0.00000 2.05344 R18 2.30036 0.00000 0.00000 0.00001 0.00001 2.30036 R19 2.10786 0.00000 0.00000 0.00000 0.00000 2.10786 A1 2.09338 0.00000 0.00000 0.00006 0.00006 2.09344 A2 2.01816 0.00000 0.00000 -0.00004 -0.00004 2.01811 A3 2.08316 0.00000 0.00000 -0.00002 -0.00002 2.08314 A4 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 A5 2.21592 0.00000 0.00000 0.00003 0.00003 2.21594 A6 2.02643 0.00000 0.00000 -0.00002 -0.00002 2.02641 A7 2.00113 -0.00001 0.00000 -0.00002 -0.00002 2.00111 A8 2.30236 0.00001 0.00000 0.00002 0.00002 2.30238 A9 1.97970 -0.00001 0.00000 -0.00001 -0.00001 1.97969 A10 1.94693 -0.00001 0.00000 -0.00001 -0.00001 1.94692 A11 2.39991 0.00003 0.00000 0.00003 0.00003 2.39995 A12 1.93630 -0.00001 0.00000 -0.00002 -0.00002 1.93628 A13 1.93657 -0.00002 0.00000 -0.00002 -0.00002 1.93655 A14 2.39728 0.00003 0.00000 0.00003 0.00003 2.39731 A15 1.94926 -0.00002 0.00000 0.00000 0.00000 1.94925 A16 1.97572 -0.00001 0.00000 0.00000 0.00000 1.97572 A17 2.31271 0.00003 0.00000 0.00001 0.00001 2.31273 A18 1.99475 -0.00001 0.00000 -0.00001 -0.00001 1.99474 A19 2.02329 -0.00001 0.00000 -0.00002 -0.00002 2.02327 A20 2.20527 0.00001 0.00000 0.00002 0.00002 2.20530 A21 2.05238 -0.00001 0.00000 -0.00001 -0.00001 2.05238 A22 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A23 2.08098 0.00000 0.00000 0.00003 0.00003 2.08101 A24 2.02076 0.00000 0.00000 0.00001 0.00001 2.02077 A25 2.17803 0.00000 0.00000 0.00000 0.00000 2.17802 A26 1.99738 0.00000 0.00000 0.00001 0.00001 1.99738 A27 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 D1 -2.76397 0.00000 0.00000 0.00012 0.00012 -2.76385 D2 0.43921 0.00000 0.00000 0.00012 0.00012 0.43933 D3 -0.08082 0.00000 0.00000 0.00009 0.00009 -0.08073 D4 3.12236 0.00000 0.00000 0.00009 0.00009 3.12245 D5 -0.18075 0.00000 0.00000 0.00011 0.00011 -0.18064 D6 2.97731 0.00000 0.00000 0.00010 0.00010 2.97741 D7 -2.88300 0.00000 0.00000 0.00011 0.00011 -2.88289 D8 0.27506 0.00000 0.00000 0.00010 0.00010 0.27516 D9 -2.97261 0.00000 0.00000 -0.00004 -0.00004 -2.97265 D10 0.16903 0.00000 0.00000 -0.00004 -0.00004 0.16899 D11 0.23018 0.00000 0.00000 -0.00005 -0.00005 0.23013 D12 -2.91137 0.00000 0.00000 -0.00004 -0.00004 -2.91142 D13 -2.96155 0.00000 0.00000 -0.00005 -0.00005 -2.96159 D14 0.16998 0.00000 0.00000 -0.00013 -0.00013 0.16985 D15 0.18009 0.00000 0.00000 -0.00005 -0.00005 0.18004 D16 -2.97157 0.00000 0.00000 -0.00013 -0.00013 -2.97171 D17 -2.94511 0.00000 0.00000 0.00017 0.00017 -2.94494 D18 0.21076 0.00000 0.00000 0.00014 0.00014 0.21090 D19 0.18645 0.00000 0.00000 0.00009 0.00009 0.18654 D20 -2.94086 0.00000 0.00000 0.00005 0.00005 -2.94080 D21 -2.97681 0.00000 0.00000 0.00008 0.00008 -2.97672 D22 0.16349 0.00000 0.00000 0.00019 0.00019 0.16368 D23 0.17914 0.00000 0.00000 0.00005 0.00005 0.17919 D24 -2.96375 0.00000 0.00000 0.00015 0.00015 -2.96359 D25 -2.89220 0.00000 0.00000 -0.00016 -0.00016 -2.89236 D26 0.17542 0.00000 0.00000 -0.00017 -0.00017 0.17525 D27 0.24809 0.00000 0.00000 -0.00006 -0.00006 0.24803 D28 -2.96748 0.00000 0.00000 -0.00006 -0.00006 -2.96754 D29 0.42985 0.00000 0.00000 -0.00013 -0.00013 0.42972 D30 3.11494 0.00000 0.00000 0.00008 0.00008 3.11503 D31 -2.78682 0.00000 0.00000 -0.00013 -0.00013 -2.78695 D32 -0.10173 0.00000 0.00000 0.00008 0.00008 -0.10164 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000669 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-8.246086D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0815 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,18) 1.4741 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3963 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0895 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4033 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0907 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4122 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4013 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4024 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0892 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3868 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0811 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0866 -DE/DX = 0.0 ! ! R18 R(18,19) 1.2173 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1154 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9418 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.6318 -DE/DX = 0.0 ! ! A3 A(3,1,18) 119.3561 -DE/DX = 0.0 ! ! A4 A(1,3,4) 116.8451 -DE/DX = 0.0 ! ! A5 A(1,3,5) 126.9627 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.1059 -DE/DX = 0.0 ! ! A7 A(3,5,6) 114.6561 -DE/DX = 0.0 ! ! A8 A(3,5,7) 131.9155 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.4284 -DE/DX = 0.0 ! ! A10 A(5,7,8) 111.551 -DE/DX = 0.0 ! ! A11 A(5,7,9) 137.505 -DE/DX = 0.0 ! ! A12 A(8,7,9) 110.9421 -DE/DX = 0.0 ! ! A13 A(7,9,10) 110.9575 -DE/DX = 0.0 ! ! A14 A(7,9,11) 137.3543 -DE/DX = 0.0 ! ! A15 A(10,9,11) 111.6843 -DE/DX = 0.0 ! ! A16 A(9,11,12) 113.2002 -DE/DX = 0.0 ! ! A17 A(9,11,13) 132.5087 -DE/DX = 0.0 ! ! A18 A(12,11,13) 114.291 -DE/DX = 0.0 ! ! A19 A(11,13,14) 115.9262 -DE/DX = 0.0 ! ! A20 A(11,13,15) 126.3527 -DE/DX = 0.0 ! ! A21 A(14,13,15) 117.593 -DE/DX = 0.0 ! ! A22 A(13,15,16) 119.9472 -DE/DX = 0.0 ! ! A23 A(13,15,17) 119.2314 -DE/DX = 0.0 ! ! A24 A(16,15,17) 115.7812 -DE/DX = 0.0 ! ! A25 A(1,18,19) 124.7917 -DE/DX = 0.0 ! ! A26 A(1,18,20) 114.4412 -DE/DX = 0.0 ! ! A27 A(19,18,20) 120.7603 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -158.3637 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 25.1649 -DE/DX = 0.0 ! ! D3 D(18,1,3,4) -4.6308 -DE/DX = 0.0 ! ! D4 D(18,1,3,5) 178.8978 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) -10.3563 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) 170.5871 -DE/DX = 0.0 ! ! D7 D(3,1,18,19) -165.1836 -DE/DX = 0.0 ! ! D8 D(3,1,18,20) 15.7597 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -170.3177 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 9.6846 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 13.1883 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -166.8094 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -169.6841 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 9.739 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 10.3182 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -170.2587 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -168.7424 -DE/DX = 0.0 ! ! D18 D(5,7,9,11) 12.0758 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 10.6831 -DE/DX = 0.0 ! ! D20 D(8,7,9,11) -168.4987 -DE/DX = 0.0 ! ! D21 D(7,9,11,12) -170.5584 -DE/DX = 0.0 ! ! D22 D(7,9,11,13) 9.3675 -DE/DX = 0.0 ! ! D23 D(10,9,11,12) 10.2639 -DE/DX = 0.0 ! ! D24 D(10,9,11,13) -169.8102 -DE/DX = 0.0 ! ! D25 D(9,11,13,14) -165.7106 -DE/DX = 0.0 ! ! D26 D(9,11,13,15) 10.0506 -DE/DX = 0.0 ! ! D27 D(12,11,13,14) 14.2147 -DE/DX = 0.0 ! ! D28 D(12,11,13,15) -170.0242 -DE/DX = 0.0 ! ! D29 D(11,13,15,16) 24.6287 -DE/DX = 0.0 ! ! D30 D(11,13,15,17) 178.4732 -DE/DX = 0.0 ! ! D31 D(14,13,15,16) -159.6729 -DE/DX = 0.0 ! ! 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