Entering Link 1 = C:\G09W\l1.exe PID= 1656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 29-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\chairforce.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Chair TS Force Constant Method ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97662 -1.20611 -0.25691 H -1.30027 -2.12586 0.19814 H -0.82253 -1.27771 -1.31759 C -1.41278 -0.00017 0.27758 C -0.97729 1.20604 -0.25667 H -1.80443 -0.00053 1.27961 H -1.3015 2.12557 0.19846 H -0.82338 1.27765 -1.31743 C 0.97682 -1.206 0.25688 H 1.30055 -2.12573 -0.19814 H 0.82245 -1.27775 1.31755 C 1.41281 0.00004 -0.2775 C 0.97713 1.20628 0.25662 H 1.80525 -0.00028 -1.27921 H 1.3012 2.12581 -0.1986 H 0.82217 1.27837 1.31719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0199 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4565 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3918 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.4566 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.392 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(5,13) 2.0207 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.4578 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.3917 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.4578 calculate D2E/DX2 analytically ! ! R17 R(8,13) 2.3926 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8141 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0014 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 87.0605 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 85.541 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.8655 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 82.2821 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 122.6902 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 101.8707 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 127.3549 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 90.5093 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 43.5963 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 120.4837 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 118.1849 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.2013 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 119.0045 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 118.8494 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 101.8647 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 127.3316 calculate D2E/DX2 analytically ! ! A19 A(4,5,16) 90.5181 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.8204 calculate D2E/DX2 analytically ! ! A21 A(7,5,15) 87.107 calculate D2E/DX2 analytically ! ! A22 A(7,5,16) 85.5561 calculate D2E/DX2 analytically ! ! A23 A(8,5,15) 82.2741 calculate D2E/DX2 analytically ! ! A24 A(8,5,16) 122.6813 calculate D2E/DX2 analytically ! ! A25 A(15,5,16) 43.586 calculate D2E/DX2 analytically ! ! A26 A(1,9,12) 101.8706 calculate D2E/DX2 analytically ! ! A27 A(2,9,3) 43.5948 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 87.0595 calculate D2E/DX2 analytically ! ! A29 A(2,9,11) 82.2645 calculate D2E/DX2 analytically ! ! A30 A(2,9,12) 127.3546 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 85.5458 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 122.6704 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 90.5104 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8092 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 119.0086 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.872 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 120.4919 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 118.1869 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.2046 calculate D2E/DX2 analytically ! ! A40 A(5,13,12) 101.862 calculate D2E/DX2 analytically ! ! A41 A(7,13,8) 43.5805 calculate D2E/DX2 analytically ! ! A42 A(7,13,12) 127.3296 calculate D2E/DX2 analytically ! ! A43 A(7,13,15) 87.1091 calculate D2E/DX2 analytically ! ! A44 A(7,13,16) 82.2137 calculate D2E/DX2 analytically ! ! A45 A(8,13,12) 90.5136 calculate D2E/DX2 analytically ! ! A46 A(8,13,15) 85.5737 calculate D2E/DX2 analytically ! ! A47 A(8,13,16) 122.6116 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 119.0047 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 118.886 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.8144 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7678 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.1195 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8518 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4999 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 68.4527 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -91.1955 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) 67.3189 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) -92.3294 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) 92.5845 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) -67.0637 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -54.9987 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,7) -177.7742 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,8) 35.8557 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,13) -68.4253 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,15) -67.2713 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,16) -92.5689 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) -18.1293 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) -164.4994 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,13) 91.2196 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,15) 92.3737 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,16) 67.0761 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,12) 54.9542 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) 68.4445 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) -91.2469 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,13) 67.3067 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,14) -92.3848 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) 92.5719 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) -67.1196 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 177.7611 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 18.0696 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) -35.844 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 164.4646 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,5) -68.4157 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,7) -67.2615 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,8) -92.5431 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,15) -177.7661 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,16) 35.8091 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,5) 91.2722 calculate D2E/DX2 analytically ! ! D39 D(14,12,13,7) 92.4264 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,8) 67.1448 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.0782 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -164.503 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976616 -1.206114 -0.256912 2 1 0 -1.300268 -2.125860 0.198143 3 1 0 -0.822529 -1.277707 -1.317593 4 6 0 -1.412775 -0.000172 0.277581 5 6 0 -0.977293 1.206043 -0.256666 6 1 0 -1.804432 -0.000526 1.279609 7 1 0 -1.301502 2.125574 0.198458 8 1 0 -0.823381 1.277646 -1.317429 9 6 0 0.976821 -1.206004 0.256883 10 1 0 1.300545 -2.125729 -0.198144 11 1 0 0.822454 -1.277754 1.317551 12 6 0 1.412814 0.000043 -0.277502 13 6 0 0.977133 1.206278 0.256622 14 1 0 1.805254 -0.000277 -1.279213 15 1 0 1.301197 2.125812 -0.198602 16 1 0 0.822166 1.278369 1.317186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074203 1.801403 0.000000 4 C 1.389321 2.130145 2.127220 0.000000 5 C 2.412157 3.378275 2.705279 1.389251 0.000000 6 H 2.121230 2.437375 3.056269 1.075851 2.121346 7 H 3.378322 4.251434 3.756348 2.130126 1.076005 8 H 2.705040 3.756093 2.555353 2.127031 1.074260 9 C 2.019877 2.456567 2.392023 2.676682 3.146469 10 H 2.456544 2.630831 2.545535 3.479427 4.036419 11 H 2.391802 2.545252 3.106437 2.776689 3.447680 12 C 2.676680 3.479442 2.776903 2.879596 2.677215 13 C 3.146504 4.036474 3.447770 2.677241 2.020704 14 H 3.199679 4.042889 2.922079 3.574817 3.200528 15 H 4.036529 5.000174 4.164888 3.480259 2.457817 16 H 3.447616 4.164824 4.022512 2.776762 2.391714 6 7 8 9 10 6 H 0.000000 7 H 2.437648 0.000000 8 H 3.056271 1.801526 0.000000 9 C 3.199143 4.036531 3.447855 0.000000 10 H 4.042416 5.000152 4.164952 1.075984 0.000000 11 H 2.921178 4.164877 4.022681 1.074241 1.801378 12 C 3.574251 3.480220 2.777460 1.389319 2.130213 13 C 3.199997 2.457777 2.392610 2.412282 3.378414 14 H 4.424636 4.044093 2.923058 2.121243 2.437414 15 H 4.043681 2.632812 2.546565 3.378414 4.251541 16 H 2.921644 2.545442 3.106287 2.705600 3.756721 11 12 13 14 15 11 H 0.000000 12 C 2.127319 0.000000 13 C 2.705533 1.389284 0.000000 14 H 3.056309 1.075841 2.121402 0.000000 15 H 3.756618 2.130159 1.076006 2.437632 0.000000 16 H 2.556123 2.127443 1.074248 3.056581 1.801456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976614 -1.206115 -0.256912 2 1 0 -1.300265 -2.125862 0.198143 3 1 0 -0.822527 -1.277708 -1.317593 4 6 0 -1.412775 -0.000174 0.277581 5 6 0 -0.977295 1.206042 -0.256666 6 1 0 -1.804432 -0.000529 1.279609 7 1 0 -1.301505 2.125572 0.198458 8 1 0 -0.823383 1.277645 -1.317429 9 6 0 0.976823 -1.206002 0.256883 10 1 0 1.300548 -2.125727 -0.198144 11 1 0 0.822456 -1.277753 1.317551 12 6 0 1.412814 0.000045 -0.277502 13 6 0 0.977131 1.206280 0.256622 14 1 0 1.805254 -0.000274 -1.279213 15 1 0 1.301194 2.125814 -0.198602 16 1 0 0.822164 1.278370 1.317186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912080 4.0332785 2.4715671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7588512793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) 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) The electronic state of the initial guess is 1-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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322323 A.U. after 11 cycles Convg = 0.5244D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.18D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.24D-10 6.86D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.21D-12 3.91D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03226 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52885 -0.50796 -0.50753 -0.50295 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28106 Alpha virt. eigenvalues -- 0.14407 0.20683 0.28004 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33094 0.34114 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41866 0.53022 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57351 0.88001 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93599 0.97951 0.98265 1.06955 1.07129 Alpha virt. eigenvalues -- 1.07494 1.09166 1.12128 1.14701 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29575 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40628 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45965 1.48857 1.61263 1.62708 1.67691 Alpha virt. eigenvalues -- 1.77720 1.95855 2.00038 2.28245 2.30805 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373382 0.387635 0.397065 0.438256 -0.112928 -0.042403 2 H 0.387635 0.471791 -0.024076 -0.044474 0.003389 -0.002380 3 H 0.397065 -0.024076 0.474413 -0.049725 0.000551 0.002276 4 C 0.438256 -0.044474 -0.049725 5.303749 0.438580 0.407685 5 C -0.112928 0.003389 0.000551 0.438580 5.373120 -0.042370 6 H -0.042403 -0.002380 0.002276 0.407685 -0.042370 0.468787 7 H 0.003389 -0.000062 -0.000042 -0.044485 0.387647 -0.002380 8 H 0.000547 -0.000042 0.001858 -0.049776 0.397082 0.002276 9 C 0.093528 -0.010589 -0.021026 -0.055849 -0.018455 0.000217 10 H -0.010580 -0.000292 -0.000563 0.001086 0.000187 -0.000016 11 H -0.021042 -0.000564 0.000961 -0.006395 0.000460 0.000399 12 C -0.055834 0.001085 -0.006386 -0.052571 -0.055732 0.000009 13 C -0.018451 0.000187 0.000461 -0.055741 0.093152 0.000216 14 H 0.000218 -0.000016 0.000397 0.000009 0.000214 0.000004 15 H 0.000187 0.000000 -0.000011 0.001081 -0.010511 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006398 -0.021035 0.000398 7 8 9 10 11 12 1 C 0.003389 0.000547 0.093528 -0.010580 -0.021042 -0.055834 2 H -0.000062 -0.000042 -0.010589 -0.000292 -0.000564 0.001085 3 H -0.000042 0.001858 -0.021026 -0.000563 0.000961 -0.006386 4 C -0.044485 -0.049776 -0.055849 0.001086 -0.006395 -0.052571 5 C 0.387647 0.397082 -0.018455 0.000187 0.000460 -0.055732 6 H -0.002380 0.002276 0.000217 -0.000016 0.000399 0.000009 7 H 0.471790 -0.024080 0.000187 0.000000 -0.000011 0.001080 8 H -0.024080 0.474438 0.000461 -0.000011 -0.000005 -0.006384 9 C 0.000187 0.000461 5.373348 0.387632 0.397079 0.438227 10 H 0.000000 -0.000011 0.387632 0.471780 -0.024082 -0.044468 11 H -0.000011 -0.000005 0.397079 -0.024082 0.474412 -0.049718 12 C 0.001080 -0.006384 0.438227 -0.044468 -0.049718 5.303652 13 C -0.010528 -0.020978 -0.112870 0.003386 0.000554 0.438623 14 H -0.000016 0.000396 -0.042385 -0.002378 0.002274 0.407689 15 H -0.000290 -0.000562 0.003386 -0.000062 -0.000042 -0.044487 16 H -0.000564 0.000959 0.000557 -0.000042 0.001853 -0.049711 13 14 15 16 1 C -0.018451 0.000218 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000397 -0.000011 -0.000005 4 C -0.055741 0.000009 0.001081 -0.006398 5 C 0.093152 0.000214 -0.010511 -0.021035 6 H 0.000216 0.000004 -0.000016 0.000398 7 H -0.010528 -0.000016 -0.000290 -0.000564 8 H -0.020978 0.000396 -0.000562 0.000959 9 C -0.112870 -0.042385 0.003386 0.000557 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000554 0.002274 -0.000042 0.001853 12 C 0.438623 0.407689 -0.044487 -0.049711 13 C 5.372939 -0.042346 0.387641 0.397089 14 H -0.042346 0.468682 -0.002378 0.002272 15 H 0.387641 -0.002378 0.471777 -0.024087 16 H 0.397089 0.002272 -0.024087 0.474383 Mulliken atomic charges: 1 1 C -0.433430 2 H 0.218421 3 H 0.223852 4 C -0.225032 5 C -0.433351 6 H 0.207298 7 H 0.218365 8 H 0.223821 9 C -0.433445 10 H 0.218425 11 H 0.223866 12 C -0.225073 13 C -0.433334 14 H 0.207364 15 H 0.218374 16 H 0.223879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017734 5 C 0.008834 9 C 0.008847 12 C -0.017710 13 C 0.008919 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980261 2 H 0.531855 3 H 0.401473 4 C -0.373341 5 C -0.980576 6 H 0.467367 7 H 0.532015 8 H 0.401474 9 C -0.980215 10 H 0.531859 11 H 0.401487 12 C -0.373835 13 C -0.980406 14 H 0.467651 15 H 0.532009 16 H 0.401445 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046933 2 H 0.000000 3 H 0.000000 4 C 0.094026 5 C -0.047087 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046869 10 H 0.000000 11 H 0.000000 12 C 0.093816 13 C -0.046952 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0008 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6438 ZZ= -36.8780 XY= -0.0009 XZ= -2.0273 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4078 YY= 3.3210 ZZ= 2.0868 XY= -0.0009 XZ= -2.0273 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0072 YYY= -0.0016 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0025 XXZ= -0.0070 XZZ= -0.0022 YZZ= -0.0009 YYZ= 0.0020 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6784 YYYY= -308.2020 ZZZZ= -86.4906 XXXY= -0.0052 XXXZ= -13.2505 YYYX= -0.0017 YYYZ= 0.0016 ZZZX= -2.6575 ZZZY= 0.0010 XXYY= -111.4822 XXZZ= -73.4702 YYZZ= -68.8242 XXYZ= -0.0022 YYXZ= -4.0254 ZZXY= -0.0017 N-N= 2.317588512793D+02 E-N=-1.001858353702D+03 KE= 2.312266862472D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.894 0.000 69.181 -7.408 0.001 45.870 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031854 -0.000074557 0.000005573 2 1 -0.000008424 -0.000008158 -0.000004100 3 1 0.000006328 -0.000005934 -0.000034287 4 6 0.000138364 0.000071976 0.000044848 5 6 -0.000170101 -0.000031082 -0.000088925 6 1 -0.000016214 0.000015672 -0.000004775 7 1 0.000048789 0.000003623 0.000007323 8 1 0.000039455 0.000029694 0.000017513 9 6 -0.000088200 -0.000071087 0.000029877 10 1 0.000026761 -0.000002445 -0.000005209 11 1 0.000009375 0.000006979 0.000006202 12 6 -0.000085896 0.000093262 0.000033249 13 6 0.000073261 -0.000030467 0.000012830 14 1 -0.000009054 0.000026235 -0.000004999 15 1 -0.000035043 -0.000002646 -0.000009265 16 1 0.000038744 -0.000021065 -0.000005855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170101 RMS 0.000050055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080299 RMS 0.000019456 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04056 0.00726 0.00744 0.00838 0.00880 Eigenvalues --- 0.01700 0.01780 0.01960 0.02027 0.02279 Eigenvalues --- 0.02621 0.02623 0.02736 0.02783 0.02945 Eigenvalues --- 0.04875 0.06919 0.07875 0.08671 0.09155 Eigenvalues --- 0.10249 0.10258 0.10642 0.10827 0.13306 Eigenvalues --- 0.13394 0.13933 0.16144 0.28883 0.29079 Eigenvalues --- 0.30894 0.31814 0.32091 0.33108 0.33925 Eigenvalues --- 0.36181 0.36770 0.38532 0.38981 0.43490 Eigenvalues --- 0.51535 0.54492 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R16 R5 1 0.35332 -0.35331 -0.19905 -0.19898 0.19878 R7 D1 D29 D36 D12 1 0.19875 -0.13340 -0.13339 -0.13327 -0.13327 RFO step: Lambda0=1.644225907D-07 Lambda=-4.73845216D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034117 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00002 0.00000 0.00000 0.00000 2.03333 R2 2.02995 0.00002 0.00000 0.00007 0.00007 2.03002 R3 2.62544 0.00006 0.00000 -0.00010 -0.00010 2.62534 R4 3.81701 -0.00004 0.00000 0.00105 0.00105 3.81806 R5 4.64220 -0.00001 0.00000 0.00111 0.00111 4.64331 R6 4.51985 0.00000 0.00000 0.00085 0.00085 4.52070 R7 4.64224 -0.00001 0.00000 0.00107 0.00107 4.64331 R8 4.52027 0.00001 0.00000 0.00043 0.00043 4.52070 R9 2.62530 -0.00002 0.00000 0.00003 0.00003 2.62534 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R12 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R13 3.81858 0.00001 0.00000 -0.00052 -0.00052 3.81806 R14 4.64460 -0.00001 0.00000 -0.00129 -0.00129 4.64331 R15 4.51968 0.00003 0.00000 0.00102 0.00102 4.52070 R16 4.64452 -0.00002 0.00000 -0.00122 -0.00122 4.64331 R17 4.52138 -0.00001 0.00000 -0.00068 -0.00068 4.52070 R18 2.03331 0.00002 0.00000 0.00002 0.00002 2.03333 R19 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R20 2.62543 0.00007 0.00000 -0.00009 -0.00009 2.62534 R21 2.62537 -0.00008 0.00000 -0.00003 -0.00003 2.62534 R22 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R23 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R24 2.03003 -0.00002 0.00000 -0.00001 -0.00001 2.03002 A1 1.98643 -0.00001 0.00000 0.00008 0.00008 1.98651 A2 2.07697 0.00001 0.00000 0.00011 0.00011 2.07707 A3 1.51949 0.00002 0.00000 0.00032 0.00032 1.51981 A4 1.49297 0.00000 0.00000 0.00000 0.00000 1.49297 A5 2.07459 -0.00001 0.00000 0.00015 0.00015 2.07474 A6 1.43609 0.00000 0.00000 -0.00041 -0.00041 1.43569 A7 2.14135 0.00001 0.00000 -0.00043 -0.00043 2.14092 A8 1.77798 -0.00002 0.00000 -0.00036 -0.00036 1.77762 A9 2.22276 -0.00002 0.00000 -0.00048 -0.00048 2.22228 A10 1.57968 -0.00001 0.00000 -0.00015 -0.00015 1.57954 A11 0.76090 0.00000 0.00000 -0.00013 -0.00013 0.76077 A12 2.10284 0.00003 0.00000 0.00030 0.00030 2.10314 A13 2.06271 0.00000 0.00000 0.00011 0.00011 2.06283 A14 2.06300 -0.00003 0.00000 -0.00017 -0.00017 2.06283 A15 2.07702 0.00001 0.00000 0.00005 0.00005 2.07707 A16 2.07431 0.00003 0.00000 0.00043 0.00043 2.07474 A17 1.77787 -0.00002 0.00000 -0.00025 -0.00025 1.77762 A18 2.22236 -0.00002 0.00000 -0.00008 -0.00008 2.22228 A19 1.57984 -0.00002 0.00000 -0.00030 -0.00030 1.57954 A20 1.98654 -0.00002 0.00000 -0.00003 -0.00003 1.98651 A21 1.52030 -0.00001 0.00000 -0.00050 -0.00050 1.51981 A22 1.49324 -0.00001 0.00000 -0.00026 -0.00026 1.49297 A23 1.43595 -0.00002 0.00000 -0.00027 -0.00027 1.43569 A24 2.14119 -0.00002 0.00000 -0.00028 -0.00028 2.14092 A25 0.76072 0.00000 0.00000 0.00005 0.00005 0.76077 A26 1.77798 -0.00001 0.00000 -0.00035 -0.00035 1.77762 A27 0.76087 0.00001 0.00000 -0.00010 -0.00010 0.76077 A28 1.51947 0.00002 0.00000 0.00033 0.00033 1.51981 A29 1.43579 0.00001 0.00000 -0.00010 -0.00010 1.43568 A30 2.22276 -0.00001 0.00000 -0.00048 -0.00048 2.22228 A31 1.49306 -0.00001 0.00000 -0.00008 -0.00008 1.49297 A32 2.14100 0.00002 0.00000 -0.00009 -0.00009 2.14092 A33 1.57970 0.00000 0.00000 -0.00017 -0.00017 1.57954 A34 1.98635 0.00000 0.00000 0.00017 0.00017 1.98651 A35 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07707 A36 2.07471 -0.00001 0.00000 0.00004 0.00004 2.07474 A37 2.10298 0.00004 0.00000 0.00016 0.00016 2.10314 A38 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A39 2.06306 -0.00004 0.00000 -0.00023 -0.00023 2.06283 A40 1.77783 -0.00001 0.00000 -0.00020 -0.00020 1.77762 A41 0.76062 0.00000 0.00000 0.00015 0.00015 0.76077 A42 2.22232 -0.00001 0.00000 -0.00004 -0.00004 2.22228 A43 1.52034 -0.00001 0.00000 -0.00053 -0.00053 1.51981 A44 1.43490 0.00002 0.00000 0.00079 0.00079 1.43569 A45 1.57976 0.00001 0.00000 -0.00022 -0.00022 1.57954 A46 1.49354 -0.00002 0.00000 -0.00057 -0.00057 1.49297 A47 2.13998 0.00001 0.00000 0.00094 0.00094 2.14092 A48 2.07702 0.00001 0.00000 0.00005 0.00005 2.07708 A49 2.07495 -0.00002 0.00000 -0.00021 -0.00021 2.07474 A50 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 D1 3.10263 0.00002 0.00000 0.00005 0.00005 3.10268 D2 0.31625 0.00001 0.00000 -0.00068 -0.00068 0.31557 D3 -0.62573 0.00001 0.00000 0.00070 0.00070 -0.62503 D4 2.87107 0.00000 0.00000 -0.00003 -0.00003 2.87103 D5 1.19473 0.00002 0.00000 0.00015 0.00015 1.19487 D6 -1.59166 0.00001 0.00000 -0.00058 -0.00058 -1.59224 D7 1.17494 -0.00001 0.00000 -0.00012 -0.00012 1.17482 D8 -1.61145 -0.00002 0.00000 -0.00085 -0.00085 -1.61230 D9 1.61591 0.00002 0.00000 0.00013 0.00013 1.61604 D10 -1.17048 0.00001 0.00000 -0.00060 -0.00060 -1.17108 D11 -0.95991 0.00005 0.00000 0.00041 0.00041 -0.95950 D12 -3.10275 0.00002 0.00000 0.00006 0.00006 -3.10268 D13 0.62580 -0.00002 0.00000 -0.00077 -0.00077 0.62503 D14 -1.19425 -0.00001 0.00000 -0.00063 -0.00063 -1.19487 D15 -1.17411 -0.00001 0.00000 -0.00071 -0.00071 -1.17482 D16 -1.61563 0.00000 0.00000 -0.00041 -0.00041 -1.61604 D17 -0.31642 0.00003 0.00000 0.00085 0.00085 -0.31556 D18 -2.87106 -0.00001 0.00000 0.00002 0.00002 -2.87103 D19 1.59208 0.00000 0.00000 0.00016 0.00016 1.59224 D20 1.61223 0.00000 0.00000 0.00008 0.00008 1.61230 D21 1.17070 0.00001 0.00000 0.00038 0.00038 1.17108 D22 0.95913 -0.00001 0.00000 0.00037 0.00037 0.95950 D23 1.19458 0.00002 0.00000 0.00029 0.00029 1.19487 D24 -1.59256 0.00001 0.00000 0.00032 0.00032 -1.59224 D25 1.17472 0.00000 0.00000 0.00009 0.00009 1.17482 D26 -1.61242 -0.00001 0.00000 0.00012 0.00012 -1.61230 D27 1.61568 0.00003 0.00000 0.00035 0.00035 1.61604 D28 -1.17146 0.00002 0.00000 0.00038 0.00038 -1.17108 D29 3.10252 0.00002 0.00000 0.00017 0.00017 3.10268 D30 0.31537 0.00002 0.00000 0.00019 0.00019 0.31556 D31 -0.62560 0.00000 0.00000 0.00056 0.00056 -0.62503 D32 2.87045 0.00000 0.00000 0.00059 0.00059 2.87103 D33 -1.19408 -0.00001 0.00000 -0.00080 -0.00080 -1.19487 D34 -1.17393 0.00000 0.00000 -0.00088 -0.00088 -1.17482 D35 -1.61518 -0.00002 0.00000 -0.00086 -0.00086 -1.61604 D36 -3.10260 0.00000 0.00000 -0.00008 -0.00008 -3.10268 D37 0.62499 -0.00001 0.00000 0.00005 0.00005 0.62503 D38 1.59300 0.00000 0.00000 -0.00076 -0.00076 1.59224 D39 1.61315 0.00001 0.00000 -0.00084 -0.00084 1.61230 D40 1.17190 0.00000 0.00000 -0.00082 -0.00082 1.17108 D41 -0.31552 0.00002 0.00000 -0.00004 -0.00004 -0.31556 D42 -2.87112 0.00001 0.00000 0.00008 0.00008 -2.87103 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001532 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-1.547110D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0001 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4565 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3918 -DE/DX = 0.0 ! ! R7 R(2,9) 2.4566 -DE/DX = 0.0 ! ! R8 R(3,9) 2.392 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R11 R(5,7) 1.076 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R13 R(5,13) 2.0207 -DE/DX = 0.0 ! ! R14 R(5,15) 2.4578 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3917 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4578 -DE/DX = 0.0 ! ! R17 R(8,13) 2.3926 -DE/DX = 0.0 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R20 R(9,12) 1.3893 -DE/DX = 0.0001 ! ! R21 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R22 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R23 R(13,15) 1.076 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8141 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0014 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.0605 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.541 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.8655 -DE/DX = 0.0 ! ! A6 A(3,1,10) 82.2821 -DE/DX = 0.0 ! ! A7 A(3,1,11) 122.6902 -DE/DX = 0.0 ! ! A8 A(4,1,9) 101.8707 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3549 -DE/DX = 0.0 ! ! A10 A(4,1,11) 90.5093 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.5963 -DE/DX = 0.0 ! ! A12 A(1,4,5) 120.4837 -DE/DX = 0.0 ! ! A13 A(1,4,6) 118.1849 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.2013 -DE/DX = 0.0 ! ! A15 A(4,5,7) 119.0045 -DE/DX = 0.0 ! ! A16 A(4,5,8) 118.8494 -DE/DX = 0.0 ! ! A17 A(4,5,13) 101.8647 -DE/DX = 0.0 ! ! A18 A(4,5,15) 127.3316 -DE/DX = 0.0 ! ! A19 A(4,5,16) 90.5181 -DE/DX = 0.0 ! ! A20 A(7,5,8) 113.8204 -DE/DX = 0.0 ! ! A21 A(7,5,15) 87.107 -DE/DX = 0.0 ! ! A22 A(7,5,16) 85.5561 -DE/DX = 0.0 ! ! A23 A(8,5,15) 82.2741 -DE/DX = 0.0 ! ! A24 A(8,5,16) 122.6813 -DE/DX = 0.0 ! ! A25 A(15,5,16) 43.586 -DE/DX = 0.0 ! ! A26 A(1,9,12) 101.8706 -DE/DX = 0.0 ! ! A27 A(2,9,3) 43.5948 -DE/DX = 0.0 ! ! A28 A(2,9,10) 87.0595 -DE/DX = 0.0 ! ! A29 A(2,9,11) 82.2645 -DE/DX = 0.0 ! ! A30 A(2,9,12) 127.3546 -DE/DX = 0.0 ! ! A31 A(3,9,10) 85.5458 -DE/DX = 0.0 ! ! A32 A(3,9,11) 122.6704 -DE/DX = 0.0 ! ! A33 A(3,9,12) 90.5104 -DE/DX = 0.0 ! ! A34 A(10,9,11) 113.8092 -DE/DX = 0.0 ! ! A35 A(10,9,12) 119.0086 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.872 -DE/DX = 0.0 ! ! A37 A(9,12,13) 120.4919 -DE/DX = 0.0 ! ! A38 A(9,12,14) 118.1869 -DE/DX = 0.0 ! ! A39 A(13,12,14) 118.2046 -DE/DX = 0.0 ! ! A40 A(5,13,12) 101.862 -DE/DX = 0.0 ! ! A41 A(7,13,8) 43.5805 -DE/DX = 0.0 ! ! A42 A(7,13,12) 127.3296 -DE/DX = 0.0 ! ! A43 A(7,13,15) 87.1091 -DE/DX = 0.0 ! ! A44 A(7,13,16) 82.2137 -DE/DX = 0.0 ! ! A45 A(8,13,12) 90.5136 -DE/DX = 0.0 ! ! A46 A(8,13,15) 85.5737 -DE/DX = 0.0 ! ! A47 A(8,13,16) 122.6116 -DE/DX = 0.0 ! ! A48 A(12,13,15) 119.0047 -DE/DX = 0.0 ! ! A49 A(12,13,16) 118.886 -DE/DX = 0.0 ! ! A50 A(15,13,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7678 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.1195 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8518 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4999 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 68.4527 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -91.1955 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) 67.3189 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -92.3294 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) 92.5845 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) -67.0637 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -54.9987 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) -177.7742 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) 35.8557 -DE/DX = 0.0 ! ! D14 D(1,4,5,13) -68.4253 -DE/DX = 0.0 ! ! D15 D(1,4,5,15) -67.2713 -DE/DX = 0.0 ! ! D16 D(1,4,5,16) -92.5689 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) -18.1293 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) -164.4994 -DE/DX = 0.0 ! ! D19 D(6,4,5,13) 91.2196 -DE/DX = 0.0 ! ! D20 D(6,4,5,15) 92.3737 -DE/DX = 0.0 ! ! D21 D(6,4,5,16) 67.0761 -DE/DX = 0.0 ! ! D22 D(4,5,13,12) 54.9542 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) 68.4445 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) -91.2469 -DE/DX = 0.0 ! ! D25 D(2,9,12,13) 67.3067 -DE/DX = 0.0 ! ! D26 D(2,9,12,14) -92.3848 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) 92.5719 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) -67.1196 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 177.7611 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 18.0696 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) -35.844 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 164.4646 -DE/DX = 0.0 ! ! D33 D(9,12,13,5) -68.4157 -DE/DX = 0.0 ! ! D34 D(9,12,13,7) -67.2615 -DE/DX = 0.0 ! ! D35 D(9,12,13,8) -92.5431 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) -177.7661 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) 35.8091 -DE/DX = 0.0 ! ! D38 D(14,12,13,5) 91.2722 -DE/DX = 0.0 ! ! D39 D(14,12,13,7) 92.4264 -DE/DX = 0.0 ! ! D40 D(14,12,13,8) 67.1448 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.0782 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976616 -1.206114 -0.256912 2 1 0 -1.300268 -2.125860 0.198143 3 1 0 -0.822529 -1.277707 -1.317593 4 6 0 -1.412775 -0.000172 0.277581 5 6 0 -0.977293 1.206043 -0.256666 6 1 0 -1.804432 -0.000526 1.279609 7 1 0 -1.301502 2.125574 0.198458 8 1 0 -0.823381 1.277646 -1.317429 9 6 0 0.976821 -1.206004 0.256883 10 1 0 1.300545 -2.125729 -0.198144 11 1 0 0.822454 -1.277754 1.317551 12 6 0 1.412814 0.000043 -0.277502 13 6 0 0.977133 1.206278 0.256622 14 1 0 1.805254 -0.000277 -1.279213 15 1 0 1.301197 2.125812 -0.198602 16 1 0 0.822166 1.278369 1.317186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074203 1.801403 0.000000 4 C 1.389321 2.130145 2.127220 0.000000 5 C 2.412157 3.378275 2.705279 1.389251 0.000000 6 H 2.121230 2.437375 3.056269 1.075851 2.121346 7 H 3.378322 4.251434 3.756348 2.130126 1.076005 8 H 2.705040 3.756093 2.555353 2.127031 1.074260 9 C 2.019877 2.456567 2.392023 2.676682 3.146469 10 H 2.456544 2.630831 2.545535 3.479427 4.036419 11 H 2.391802 2.545252 3.106437 2.776689 3.447680 12 C 2.676680 3.479442 2.776903 2.879596 2.677215 13 C 3.146504 4.036474 3.447770 2.677241 2.020704 14 H 3.199679 4.042889 2.922079 3.574817 3.200528 15 H 4.036529 5.000174 4.164888 3.480259 2.457817 16 H 3.447616 4.164824 4.022512 2.776762 2.391714 6 7 8 9 10 6 H 0.000000 7 H 2.437648 0.000000 8 H 3.056271 1.801526 0.000000 9 C 3.199143 4.036531 3.447855 0.000000 10 H 4.042416 5.000152 4.164952 1.075984 0.000000 11 H 2.921178 4.164877 4.022681 1.074241 1.801378 12 C 3.574251 3.480220 2.777460 1.389319 2.130213 13 C 3.199997 2.457777 2.392610 2.412282 3.378414 14 H 4.424636 4.044093 2.923058 2.121243 2.437414 15 H 4.043681 2.632812 2.546565 3.378414 4.251541 16 H 2.921644 2.545442 3.106287 2.705600 3.756721 11 12 13 14 15 11 H 0.000000 12 C 2.127319 0.000000 13 C 2.705533 1.389284 0.000000 14 H 3.056309 1.075841 2.121402 0.000000 15 H 3.756618 2.130159 1.076006 2.437632 0.000000 16 H 2.556123 2.127443 1.074248 3.056581 1.801456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976614 -1.206115 -0.256912 2 1 0 -1.300265 -2.125862 0.198143 3 1 0 -0.822527 -1.277708 -1.317593 4 6 0 -1.412775 -0.000174 0.277581 5 6 0 -0.977295 1.206042 -0.256666 6 1 0 -1.804432 -0.000529 1.279609 7 1 0 -1.301505 2.125572 0.198458 8 1 0 -0.823383 1.277645 -1.317429 9 6 0 0.976823 -1.206002 0.256883 10 1 0 1.300548 -2.125727 -0.198144 11 1 0 0.822456 -1.277753 1.317551 12 6 0 1.412814 0.000045 -0.277502 13 6 0 0.977131 1.206280 0.256622 14 1 0 1.805254 -0.000274 -1.279213 15 1 0 1.301194 2.125814 -0.198602 16 1 0 0.822164 1.278370 1.317186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912080 4.0332785 2.4715671 1|1|UNPC-WINLOVELACE|FTS|RHF|3-21G|C6H10|KEIR|29-Nov-2013|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair TS Force Const ant Method||0,1|C,-0.976616,-1.206114,-0.256912|H,-1.300268,-2.12586,0 .198143|H,-0.822529,-1.277707,-1.317593|C,-1.412775,-0.000172,0.277581 |C,-0.977293,1.206043,-0.256666|H,-1.804432,-0.000526,1.279609|H,-1.30 1502,2.125574,0.198458|H,-0.823381,1.277646,-1.317429|C,0.976821,-1.20 6004,0.256883|H,1.300545,-2.125729,-0.198144|H,0.822454,-1.277754,1.31 7551|C,1.412814,0.000043,-0.277502|C,0.977133,1.206278,0.256622|H,1.80 5254,-0.000277,-1.279213|H,1.301197,2.125812,-0.198602|H,0.822166,1.27 8369,1.317186||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6193223|RMSD =5.244e-009|RMSF=5.005e-005|Dipole=0.0001176,-0.0003325,-0.0000458|Pol ar=0.,0.,0.,0.,0.,0.|Quadrupole=-4.0205621,2.4690845,1.5514776,-0.0006 942,-1.5072474,0.0003682|PG=C01 [X(C6H10)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 14:29:14 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------------------ Chair TS Force Constant Method ------------------------------ Redundant internal coordinates taken from checkpoint file: C:\Users\Keir\Dropbox\Physical Computational\chairforce.chk Charge = 0 Multiplicity = 1 C,0,-0.976616,-1.206114,-0.256912 H,0,-1.300268,-2.12586,0.198143 H,0,-0.822529,-1.277707,-1.317593 C,0,-1.412775,-0.000172,0.277581 C,0,-0.977293,1.206043,-0.256666 H,0,-1.804432,-0.000526,1.279609 H,0,-1.301502,2.125574,0.198458 H,0,-0.823381,1.277646,-1.317429 C,0,0.976821,-1.206004,0.256883 H,0,1.300545,-2.125729,-0.198144 H,0,0.822454,-1.277754,1.317551 C,0,1.412814,0.000043,-0.277502 C,0,0.977133,1.206278,0.256622 H,0,1.805254,-0.000277,-1.279213 H,0,1.301197,2.125812,-0.198602 H,0,0.822166,1.278369,1.317186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0199 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4565 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3918 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.4566 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.392 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(5,13) 2.0207 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.4578 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.3917 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.4578 calculate D2E/DX2 analytically ! ! R17 R(8,13) 2.3926 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8141 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0014 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 87.0605 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 85.541 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.8655 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 82.2821 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 122.6902 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 101.8707 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 127.3549 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 90.5093 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 43.5963 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 120.4837 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 118.1849 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.2013 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 119.0045 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 118.8494 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 101.8647 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 127.3316 calculate D2E/DX2 analytically ! ! A19 A(4,5,16) 90.5181 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.8204 calculate D2E/DX2 analytically ! ! A21 A(7,5,15) 87.107 calculate D2E/DX2 analytically ! ! A22 A(7,5,16) 85.5561 calculate D2E/DX2 analytically ! ! A23 A(8,5,15) 82.2741 calculate D2E/DX2 analytically ! ! A24 A(8,5,16) 122.6813 calculate D2E/DX2 analytically ! ! A25 A(15,5,16) 43.586 calculate D2E/DX2 analytically ! ! A26 A(1,9,12) 101.8706 calculate D2E/DX2 analytically ! ! A27 A(2,9,3) 43.5948 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 87.0595 calculate D2E/DX2 analytically ! ! A29 A(2,9,11) 82.2645 calculate D2E/DX2 analytically ! ! A30 A(2,9,12) 127.3546 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 85.5458 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 122.6704 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 90.5104 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8092 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 119.0086 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.872 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 120.4919 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 118.1869 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.2046 calculate D2E/DX2 analytically ! ! A40 A(5,13,12) 101.862 calculate D2E/DX2 analytically ! ! A41 A(7,13,8) 43.5805 calculate D2E/DX2 analytically ! ! A42 A(7,13,12) 127.3296 calculate D2E/DX2 analytically ! ! A43 A(7,13,15) 87.1091 calculate D2E/DX2 analytically ! ! A44 A(7,13,16) 82.2137 calculate D2E/DX2 analytically ! ! A45 A(8,13,12) 90.5136 calculate D2E/DX2 analytically ! ! A46 A(8,13,15) 85.5737 calculate D2E/DX2 analytically ! ! A47 A(8,13,16) 122.6116 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 119.0047 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 118.886 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.8144 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7678 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.1195 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8518 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4999 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 68.4527 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -91.1955 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) 67.3189 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) -92.3294 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) 92.5845 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) -67.0637 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -54.9987 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,7) -177.7742 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,8) 35.8557 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,13) -68.4253 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,15) -67.2713 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,16) -92.5689 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) -18.1293 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) -164.4994 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,13) 91.2196 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,15) 92.3737 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,16) 67.0761 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,12) 54.9542 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) 68.4445 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) -91.2469 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,13) 67.3067 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,14) -92.3848 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) 92.5719 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) -67.1196 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 177.7611 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 18.0696 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) -35.844 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 164.4646 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,5) -68.4157 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,7) -67.2615 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,8) -92.5431 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,15) -177.7661 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,16) 35.8091 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,5) 91.2722 calculate D2E/DX2 analytically ! ! D39 D(14,12,13,7) 92.4264 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,8) 67.1448 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.0782 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -164.503 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976616 -1.206114 -0.256912 2 1 0 -1.300268 -2.125860 0.198143 3 1 0 -0.822529 -1.277707 -1.317593 4 6 0 -1.412775 -0.000172 0.277581 5 6 0 -0.977293 1.206043 -0.256666 6 1 0 -1.804432 -0.000526 1.279609 7 1 0 -1.301502 2.125574 0.198458 8 1 0 -0.823381 1.277646 -1.317429 9 6 0 0.976821 -1.206004 0.256883 10 1 0 1.300545 -2.125729 -0.198144 11 1 0 0.822454 -1.277754 1.317551 12 6 0 1.412814 0.000043 -0.277502 13 6 0 0.977133 1.206278 0.256622 14 1 0 1.805254 -0.000277 -1.279213 15 1 0 1.301197 2.125812 -0.198602 16 1 0 0.822166 1.278369 1.317186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074203 1.801403 0.000000 4 C 1.389321 2.130145 2.127220 0.000000 5 C 2.412157 3.378275 2.705279 1.389251 0.000000 6 H 2.121230 2.437375 3.056269 1.075851 2.121346 7 H 3.378322 4.251434 3.756348 2.130126 1.076005 8 H 2.705040 3.756093 2.555353 2.127031 1.074260 9 C 2.019877 2.456567 2.392023 2.676682 3.146469 10 H 2.456544 2.630831 2.545535 3.479427 4.036419 11 H 2.391802 2.545252 3.106437 2.776689 3.447680 12 C 2.676680 3.479442 2.776903 2.879596 2.677215 13 C 3.146504 4.036474 3.447770 2.677241 2.020704 14 H 3.199679 4.042889 2.922079 3.574817 3.200528 15 H 4.036529 5.000174 4.164888 3.480259 2.457817 16 H 3.447616 4.164824 4.022512 2.776762 2.391714 6 7 8 9 10 6 H 0.000000 7 H 2.437648 0.000000 8 H 3.056271 1.801526 0.000000 9 C 3.199143 4.036531 3.447855 0.000000 10 H 4.042416 5.000152 4.164952 1.075984 0.000000 11 H 2.921178 4.164877 4.022681 1.074241 1.801378 12 C 3.574251 3.480220 2.777460 1.389319 2.130213 13 C 3.199997 2.457777 2.392610 2.412282 3.378414 14 H 4.424636 4.044093 2.923058 2.121243 2.437414 15 H 4.043681 2.632812 2.546565 3.378414 4.251541 16 H 2.921644 2.545442 3.106287 2.705600 3.756721 11 12 13 14 15 11 H 0.000000 12 C 2.127319 0.000000 13 C 2.705533 1.389284 0.000000 14 H 3.056309 1.075841 2.121402 0.000000 15 H 3.756618 2.130159 1.076006 2.437632 0.000000 16 H 2.556123 2.127443 1.074248 3.056581 1.801456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976614 -1.206115 -0.256912 2 1 0 -1.300265 -2.125862 0.198143 3 1 0 -0.822527 -1.277708 -1.317593 4 6 0 -1.412775 -0.000174 0.277581 5 6 0 -0.977295 1.206042 -0.256666 6 1 0 -1.804432 -0.000529 1.279609 7 1 0 -1.301505 2.125572 0.198458 8 1 0 -0.823383 1.277645 -1.317429 9 6 0 0.976823 -1.206002 0.256883 10 1 0 1.300548 -2.125727 -0.198144 11 1 0 0.822456 -1.277753 1.317551 12 6 0 1.412814 0.000045 -0.277502 13 6 0 0.977131 1.206280 0.256622 14 1 0 1.805254 -0.000274 -1.279213 15 1 0 1.301194 2.125814 -0.198602 16 1 0 0.822164 1.278370 1.317186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912080 4.0332785 2.4715671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7588512793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Users\Keir\Dropbox\Physical Computational\chairforce.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322323 A.U. after 1 cycles Convg = 0.1310D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.09D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.05D-08 6.82D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-09 1.64D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-10 3.74D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.89D-12 5.50D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.92D-14 8.80D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.87D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03226 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52885 -0.50796 -0.50753 -0.50295 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28106 Alpha virt. eigenvalues -- 0.14407 0.20683 0.28004 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33094 0.34114 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41866 0.53022 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57351 0.88001 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93599 0.97951 0.98265 1.06955 1.07129 Alpha virt. eigenvalues -- 1.07494 1.09166 1.12128 1.14701 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29575 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40628 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45965 1.48857 1.61263 1.62708 1.67691 Alpha virt. eigenvalues -- 1.77720 1.95855 2.00038 2.28245 2.30805 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373382 0.387635 0.397065 0.438256 -0.112928 -0.042403 2 H 0.387635 0.471791 -0.024076 -0.044474 0.003389 -0.002380 3 H 0.397065 -0.024076 0.474413 -0.049725 0.000551 0.002276 4 C 0.438256 -0.044474 -0.049725 5.303749 0.438580 0.407685 5 C -0.112928 0.003389 0.000551 0.438580 5.373120 -0.042370 6 H -0.042403 -0.002380 0.002276 0.407685 -0.042370 0.468787 7 H 0.003389 -0.000062 -0.000042 -0.044485 0.387647 -0.002380 8 H 0.000547 -0.000042 0.001858 -0.049776 0.397082 0.002276 9 C 0.093528 -0.010589 -0.021026 -0.055849 -0.018455 0.000217 10 H -0.010580 -0.000292 -0.000563 0.001086 0.000187 -0.000016 11 H -0.021042 -0.000564 0.000961 -0.006395 0.000460 0.000399 12 C -0.055834 0.001085 -0.006386 -0.052571 -0.055732 0.000009 13 C -0.018451 0.000187 0.000461 -0.055741 0.093152 0.000216 14 H 0.000218 -0.000016 0.000397 0.000009 0.000214 0.000004 15 H 0.000187 0.000000 -0.000011 0.001081 -0.010511 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006398 -0.021035 0.000398 7 8 9 10 11 12 1 C 0.003389 0.000547 0.093528 -0.010580 -0.021042 -0.055834 2 H -0.000062 -0.000042 -0.010589 -0.000292 -0.000564 0.001085 3 H -0.000042 0.001858 -0.021026 -0.000563 0.000961 -0.006386 4 C -0.044485 -0.049776 -0.055849 0.001086 -0.006395 -0.052571 5 C 0.387647 0.397082 -0.018455 0.000187 0.000460 -0.055732 6 H -0.002380 0.002276 0.000217 -0.000016 0.000399 0.000009 7 H 0.471790 -0.024080 0.000187 0.000000 -0.000011 0.001080 8 H -0.024080 0.474438 0.000461 -0.000011 -0.000005 -0.006384 9 C 0.000187 0.000461 5.373348 0.387632 0.397079 0.438227 10 H 0.000000 -0.000011 0.387632 0.471780 -0.024082 -0.044468 11 H -0.000011 -0.000005 0.397079 -0.024082 0.474412 -0.049718 12 C 0.001080 -0.006384 0.438227 -0.044468 -0.049718 5.303652 13 C -0.010528 -0.020978 -0.112870 0.003386 0.000554 0.438623 14 H -0.000016 0.000396 -0.042385 -0.002378 0.002274 0.407689 15 H -0.000290 -0.000562 0.003386 -0.000062 -0.000042 -0.044487 16 H -0.000564 0.000959 0.000557 -0.000042 0.001853 -0.049711 13 14 15 16 1 C -0.018451 0.000218 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000397 -0.000011 -0.000005 4 C -0.055741 0.000009 0.001081 -0.006398 5 C 0.093152 0.000214 -0.010511 -0.021035 6 H 0.000216 0.000004 -0.000016 0.000398 7 H -0.010528 -0.000016 -0.000290 -0.000564 8 H -0.020978 0.000396 -0.000562 0.000959 9 C -0.112870 -0.042385 0.003386 0.000557 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000554 0.002274 -0.000042 0.001853 12 C 0.438623 0.407689 -0.044487 -0.049711 13 C 5.372939 -0.042346 0.387641 0.397089 14 H -0.042346 0.468682 -0.002378 0.002272 15 H 0.387641 -0.002378 0.471777 -0.024087 16 H 0.397089 0.002272 -0.024087 0.474383 Mulliken atomic charges: 1 1 C -0.433430 2 H 0.218421 3 H 0.223852 4 C -0.225032 5 C -0.433351 6 H 0.207298 7 H 0.218365 8 H 0.223821 9 C -0.433445 10 H 0.218425 11 H 0.223866 12 C -0.225073 13 C -0.433334 14 H 0.207364 15 H 0.218374 16 H 0.223879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017734 5 C 0.008834 9 C 0.008847 12 C -0.017710 13 C 0.008919 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084285 2 H 0.017965 3 H -0.009743 4 C -0.212541 5 C 0.084269 6 H 0.027477 7 H 0.018010 8 H -0.009751 9 C 0.084175 10 H 0.017983 11 H -0.009740 12 C -0.212376 13 C 0.084136 14 H 0.027495 15 H 0.018039 16 H -0.009684 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092507 2 H 0.000000 3 H 0.000000 4 C -0.185064 5 C 0.092528 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092418 10 H 0.000000 11 H 0.000000 12 C -0.184881 13 C 0.092491 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0008 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6438 ZZ= -36.8780 XY= -0.0009 XZ= -2.0273 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4078 YY= 3.3210 ZZ= 2.0868 XY= -0.0009 XZ= -2.0273 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0072 YYY= -0.0016 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0025 XXZ= -0.0070 XZZ= -0.0022 YZZ= -0.0009 YYZ= 0.0020 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6784 YYYY= -308.2020 ZZZZ= -86.4906 XXXY= -0.0052 XXXZ= -13.2505 YYYX= -0.0017 YYYZ= 0.0016 ZZZX= -2.6575 ZZZY= 0.0010 XXYY= -111.4822 XXZZ= -73.4702 YYZZ= -68.8242 XXYZ= -0.0022 YYXZ= -4.0254 ZZXY= -0.0017 N-N= 2.317588512793D+02 E-N=-1.001858353729D+03 KE= 2.312266862589D+02 Exact polarizability: 64.178 -0.001 70.933 -5.812 0.000 49.756 Approx polarizability: 63.894 0.000 69.181 -7.408 0.001 45.870 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9773 -5.2627 -0.0009 -0.0006 -0.0004 2.7961 Low frequencies --- 4.7682 209.4805 395.9352 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -817.9773 209.4805 395.9352 Red. masses -- 9.8816 2.2187 6.7617 Frc consts -- 3.8955 0.0574 0.6245 IR Inten -- 5.8870 1.5714 0.0000 Raman Activ -- 0.0008 0.0000 16.8429 Depolar (P) -- 0.2925 0.6707 0.3846 Depolar (U) -- 0.4527 0.8029 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.24 0.01 0.02 3 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 6 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.24 0.01 -0.02 11 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2255 422.0540 497.0640 Red. masses -- 4.3757 1.9982 1.8037 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0001 6.3507 0.0000 Raman Activ -- 17.2077 0.0000 3.8776 Depolar (P) -- 0.7500 0.7315 0.5421 Depolar (U) -- 0.8571 0.8449 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 3 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 11 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1441 574.8187 876.1661 Red. masses -- 1.5773 2.6387 1.6026 Frc consts -- 0.2592 0.5137 0.7249 IR Inten -- 1.2897 0.0000 171.4217 Raman Activ -- 0.0001 36.2471 0.0295 Depolar (P) -- 0.7368 0.7495 0.7262 Depolar (U) -- 0.8485 0.8568 0.8414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.34 -0.03 0.10 3 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.13 -0.03 -0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 5 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 0.30 0.00 0.17 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.34 0.03 0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.13 0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 10 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.38 0.03 0.12 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.35 0.00 0.19 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.38 -0.03 0.12 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.04 -0.03 10 11 12 A A A Frequencies -- 876.6436 905.2787 909.6263 Red. masses -- 1.3916 1.1817 1.1449 Frc consts -- 0.6301 0.5706 0.5581 IR Inten -- 0.5157 30.2345 0.0045 Raman Activ -- 9.7287 0.0002 0.7420 Depolar (P) -- 0.7217 0.4458 0.7500 Depolar (U) -- 0.8383 0.6167 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 1 -0.32 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 3 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 4 6 0.12 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 6 1 -0.43 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.33 0.02 -0.16 0.42 0.02 0.16 0.21 -0.11 0.26 8 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.28 0.20 -0.07 9 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 0.29 -0.02 0.15 0.42 0.02 0.17 -0.20 0.11 -0.25 11 1 -0.13 0.06 -0.03 0.18 0.03 0.05 0.29 -0.20 0.07 12 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 14 1 0.40 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.29 0.02 0.15 -0.42 0.02 -0.17 0.20 0.11 0.25 16 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.19 -0.07 13 14 15 A A A Frequencies -- 1019.1289 1087.1292 1097.1025 Red. masses -- 1.2974 1.9473 1.2731 Frc consts -- 0.7939 1.3560 0.9028 IR Inten -- 3.4736 0.0000 38.4142 Raman Activ -- 0.0001 36.5269 0.0000 Depolar (P) -- 0.2739 0.1282 0.3326 Depolar (U) -- 0.4300 0.2273 0.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 3 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 6 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 7 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 11 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 14 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 15 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 0.24 0.29 0.10 0.03 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4968 1135.3663 1137.4122 Red. masses -- 1.0523 1.7032 1.0262 Frc consts -- 0.7605 1.2936 0.7822 IR Inten -- 0.0000 4.2883 2.7757 Raman Activ -- 3.5646 0.0000 0.0001 Depolar (P) -- 0.7500 0.4949 0.6175 Depolar (U) -- 0.8571 0.6621 0.7635 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 3 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 0.26 0.16 -0.10 0.31 0.27 -0.10 -0.24 -0.12 0.05 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 -0.26 -0.16 0.10 0.32 0.27 -0.10 -0.23 -0.12 0.05 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.02 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0117 1222.0022 1247.4690 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0054 1.0302 1.1305 IR Inten -- 0.0001 0.0001 0.0004 Raman Activ -- 20.9899 12.6674 7.7121 Depolar (P) -- 0.6655 0.0867 0.7500 Depolar (U) -- 0.7991 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.06 0.01 -0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 3 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.03 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.06 -0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 11 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.2532 1367.7767 1391.5637 Red. masses -- 1.3421 1.4593 1.8716 Frc consts -- 1.2699 1.6085 2.1353 IR Inten -- 6.1933 2.9416 0.0000 Raman Activ -- 0.0006 0.0000 23.9086 Depolar (P) -- 0.7466 0.4188 0.2111 Depolar (U) -- 0.8549 0.5903 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 3 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 11 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.7947 1414.4396 1575.1898 Red. masses -- 1.3657 1.9617 1.4009 Frc consts -- 1.6038 2.3123 2.0480 IR Inten -- 0.0001 1.1692 4.9098 Raman Activ -- 26.0960 0.0026 0.0000 Depolar (P) -- 0.7500 0.7016 0.1960 Depolar (U) -- 0.8571 0.8246 0.3278 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 3 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.08 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 11 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9590 1677.6919 1679.4759 Red. masses -- 1.2443 1.4318 1.2231 Frc consts -- 1.8909 2.3743 2.0326 IR Inten -- 0.0000 0.1997 11.5389 Raman Activ -- 18.3013 0.0009 0.0052 Depolar (P) -- 0.7500 0.7392 0.7470 Depolar (U) -- 0.8571 0.8500 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 2 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 3 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.02 0.01 -0.07 0.02 -0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.28 0.07 0.15 -0.33 8 1 -0.08 0.26 0.02 -0.11 0.33 0.03 -0.08 0.33 0.05 9 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 10 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 11 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.04 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.31 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.32 0.04 31 32 33 A A A Frequencies -- 1680.7090 1731.9095 3299.1677 Red. masses -- 1.2185 2.5151 1.0604 Frc consts -- 2.0279 4.4448 6.8001 IR Inten -- 0.0033 0.0000 18.3199 Raman Activ -- 18.7562 3.3139 1.7527 Depolar (P) -- 0.7470 0.7500 0.7496 Depolar (U) -- 0.8552 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 0.02 -0.11 -0.03 0.00 -0.02 -0.01 2 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.09 0.25 -0.13 3 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.03 0.01 0.19 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 -0.01 0.03 -0.01 6 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 7 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 0.13 -0.38 -0.20 8 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.31 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.02 -0.01 10 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.09 -0.25 -0.13 11 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 -0.03 -0.01 0.19 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 6 -0.01 0.06 0.04 -0.02 0.11 0.03 -0.01 -0.03 -0.01 14 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.25 15 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.13 0.37 -0.19 16 1 -0.08 -0.33 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.31 34 35 36 A A A Frequencies -- 3299.6861 3303.9931 3306.0394 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7930 6.8392 6.8074 IR Inten -- 0.6767 0.0843 42.1182 Raman Activ -- 47.0297 149.1538 0.2679 Depolar (P) -- 0.7498 0.2678 0.3784 Depolar (U) -- 0.8570 0.4224 0.5490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 -0.13 -0.37 0.20 -0.10 -0.28 0.15 0.11 0.32 -0.17 3 1 0.06 -0.02 -0.36 0.04 -0.01 -0.21 -0.06 0.02 0.34 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 6 1 0.02 0.00 -0.05 0.14 0.00 -0.36 -0.01 0.00 0.02 7 1 0.09 -0.26 -0.13 -0.11 0.30 0.16 -0.10 0.30 0.15 8 1 -0.04 -0.01 0.27 0.04 0.01 -0.24 0.05 0.01 -0.32 9 6 0.00 -0.04 0.02 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.13 0.38 0.20 0.10 -0.28 -0.14 -0.11 0.32 0.17 11 1 0.06 0.02 -0.37 -0.04 -0.01 0.21 0.06 0.02 -0.34 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.02 0.00 -0.05 -0.14 0.00 0.36 0.01 0.00 -0.02 15 1 0.09 0.25 -0.13 0.11 0.31 -0.16 0.10 0.30 -0.16 16 1 -0.04 0.01 0.27 -0.05 0.01 0.25 -0.05 0.01 0.32 37 38 39 A A A Frequencies -- 3316.9283 3319.5014 3372.4656 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0510 7.0353 7.4691 IR Inten -- 26.5717 0.0050 6.2449 Raman Activ -- 0.0549 319.7916 0.0518 Depolar (P) -- 0.1077 0.1417 0.6105 Depolar (U) -- 0.1945 0.2482 0.7581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.28 -0.14 3 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.35 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 6 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.30 0.14 8 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.37 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 11 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 16 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.37 40 41 42 A A A Frequencies -- 3378.0980 3378.4674 3382.9885 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4935 7.4888 7.4993 IR Inten -- 0.0025 0.0301 43.2938 Raman Activ -- 123.9818 93.8247 0.0646 Depolar (P) -- 0.6455 0.7465 0.7465 Depolar (U) -- 0.7846 0.8549 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.01 0.02 -0.05 -0.01 -0.02 0.04 2 1 -0.08 -0.24 0.12 -0.11 -0.31 0.15 0.09 0.28 -0.13 3 1 -0.05 0.02 0.29 -0.06 0.03 0.42 0.06 -0.03 -0.38 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 -0.02 -0.05 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.06 0.00 0.16 -0.01 0.00 0.02 0.06 0.00 -0.16 7 1 -0.11 0.32 0.15 0.08 -0.24 -0.11 0.09 -0.26 -0.13 8 1 -0.06 -0.03 0.39 0.05 0.02 -0.33 0.05 0.03 -0.35 9 6 -0.01 0.03 0.05 0.01 -0.02 -0.03 -0.01 0.02 0.04 10 1 0.11 -0.33 -0.16 -0.08 0.22 0.11 0.09 -0.27 -0.13 11 1 0.07 0.03 -0.41 -0.04 -0.02 0.30 0.06 0.03 -0.37 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.03 -0.01 -0.02 0.05 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.16 0.01 0.00 -0.03 0.06 0.00 -0.16 15 1 0.08 0.23 -0.11 0.11 0.32 -0.16 0.09 0.26 -0.13 16 1 0.05 -0.02 -0.28 0.07 -0.03 -0.43 0.05 -0.03 -0.35 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.08636 447.46258 730.20118 X 0.99990 -0.00008 -0.01382 Y 0.00008 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19357 0.11862 Rotational constants (GHZ): 4.59121 4.03328 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.0 (Joules/Mol) 95.77224 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.40 569.66 603.17 607.24 715.16 (Kelvin) 759.88 827.03 1260.61 1261.29 1302.49 1308.75 1466.30 1564.13 1578.48 1593.44 1633.54 1636.48 1676.19 1758.19 1794.83 1823.29 1967.92 2002.15 2031.26 2035.06 2266.34 2310.61 2413.82 2416.39 2418.16 2491.83 4746.76 4747.51 4753.70 4756.65 4772.31 4776.02 4852.22 4860.32 4860.86 4867.36 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813578D-57 -57.089601 -131.453664 Total V=0 0.129376D+14 13.111852 30.191155 Vib (Bot) 0.216976D-69 -69.663588 -160.406339 Vib (Bot) 1 0.948335D+00 -0.023038 -0.053048 Vib (Bot) 2 0.451501D+00 -0.345341 -0.795178 Vib (Bot) 3 0.419090D+00 -0.377693 -0.869669 Vib (Bot) 4 0.415381D+00 -0.381553 -0.878558 Vib (Bot) 5 0.331508D+00 -0.479505 -1.104102 Vib (Bot) 6 0.303336D+00 -0.518076 -1.192913 Vib (Bot) 7 0.266470D+00 -0.574351 -1.322492 Vib (V=0) 0.345036D+01 0.537865 1.238479 Vib (V=0) 1 0.157207D+01 0.196472 0.452395 Vib (V=0) 2 0.117369D+01 0.069552 0.160149 Vib (V=0) 3 0.115241D+01 0.061606 0.141854 Vib (V=0) 4 0.115003D+01 0.060710 0.139790 Vib (V=0) 5 0.109991D+01 0.041359 0.095233 Vib (V=0) 6 0.108482D+01 0.035357 0.081413 Vib (V=0) 7 0.106657D+01 0.027991 0.064452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108190 11.762042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031870 -0.000074563 0.000005575 2 1 -0.000008425 -0.000008159 -0.000004101 3 1 0.000006327 -0.000005934 -0.000034289 4 6 0.000138365 0.000071993 0.000044849 5 6 -0.000170118 -0.000031091 -0.000088924 6 1 -0.000016214 0.000015672 -0.000004776 7 1 0.000048790 0.000003623 0.000007323 8 1 0.000039457 0.000029694 0.000017513 9 6 -0.000088218 -0.000071094 0.000029877 10 1 0.000026763 -0.000002446 -0.000005209 11 1 0.000009377 0.000006979 0.000006203 12 6 -0.000085895 0.000093278 0.000033252 13 6 0.000073276 -0.000030475 0.000012831 14 1 -0.000009053 0.000026235 -0.000005001 15 1 -0.000035044 -0.000002646 -0.000009266 16 1 0.000038742 -0.000021065 -0.000005856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170118 RMS 0.000050059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080308 RMS 0.000019457 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04056 0.00725 0.00744 0.00838 0.00880 Eigenvalues --- 0.01700 0.01780 0.01960 0.02027 0.02279 Eigenvalues --- 0.02621 0.02623 0.02736 0.02783 0.02945 Eigenvalues --- 0.04874 0.06919 0.07875 0.08672 0.09156 Eigenvalues --- 0.10250 0.10259 0.10642 0.10827 0.13307 Eigenvalues --- 0.13395 0.13933 0.16145 0.28884 0.29079 Eigenvalues --- 0.30896 0.31815 0.32092 0.33110 0.33926 Eigenvalues --- 0.36181 0.36771 0.38533 0.38983 0.43494 Eigenvalues --- 0.51537 0.54499 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R16 R5 1 0.35332 -0.35331 -0.19905 -0.19898 0.19878 R7 D1 D29 D36 D12 1 0.19875 -0.13340 -0.13339 -0.13327 -0.13327 Angle between quadratic step and forces= 72.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034127 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00002 0.00000 0.00000 0.00000 2.03333 R2 2.02995 0.00002 0.00000 0.00007 0.00007 2.03002 R3 2.62544 0.00006 0.00000 -0.00010 -0.00010 2.62534 R4 3.81701 -0.00004 0.00000 0.00105 0.00105 3.81806 R5 4.64220 -0.00001 0.00000 0.00111 0.00111 4.64331 R6 4.51985 0.00000 0.00000 0.00085 0.00085 4.52070 R7 4.64224 -0.00001 0.00000 0.00107 0.00107 4.64331 R8 4.52027 0.00001 0.00000 0.00043 0.00043 4.52070 R9 2.62530 -0.00002 0.00000 0.00003 0.00003 2.62534 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R12 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R13 3.81858 0.00001 0.00000 -0.00052 -0.00052 3.81806 R14 4.64460 -0.00001 0.00000 -0.00129 -0.00129 4.64331 R15 4.51968 0.00003 0.00000 0.00102 0.00102 4.52070 R16 4.64452 -0.00002 0.00000 -0.00122 -0.00122 4.64331 R17 4.52138 -0.00001 0.00000 -0.00068 -0.00068 4.52070 R18 2.03331 0.00002 0.00000 0.00002 0.00002 2.03333 R19 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R20 2.62543 0.00007 0.00000 -0.00009 -0.00009 2.62534 R21 2.62537 -0.00008 0.00000 -0.00003 -0.00003 2.62534 R22 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R23 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R24 2.03003 -0.00002 0.00000 -0.00001 -0.00001 2.03002 A1 1.98643 -0.00001 0.00000 0.00008 0.00008 1.98651 A2 2.07697 0.00001 0.00000 0.00011 0.00011 2.07707 A3 1.51949 0.00002 0.00000 0.00032 0.00032 1.51981 A4 1.49297 0.00000 0.00000 0.00000 0.00000 1.49297 A5 2.07459 -0.00001 0.00000 0.00015 0.00015 2.07474 A6 1.43609 0.00000 0.00000 -0.00041 -0.00041 1.43568 A7 2.14135 0.00001 0.00000 -0.00043 -0.00043 2.14092 A8 1.77798 -0.00002 0.00000 -0.00036 -0.00036 1.77762 A9 2.22276 -0.00002 0.00000 -0.00048 -0.00048 2.22228 A10 1.57968 -0.00001 0.00000 -0.00015 -0.00015 1.57954 A11 0.76090 0.00000 0.00000 -0.00013 -0.00013 0.76077 A12 2.10284 0.00003 0.00000 0.00030 0.00030 2.10314 A13 2.06271 0.00000 0.00000 0.00011 0.00011 2.06283 A14 2.06300 -0.00003 0.00000 -0.00017 -0.00017 2.06283 A15 2.07702 0.00001 0.00000 0.00005 0.00005 2.07707 A16 2.07431 0.00003 0.00000 0.00043 0.00043 2.07474 A17 1.77787 -0.00002 0.00000 -0.00025 -0.00025 1.77762 A18 2.22236 -0.00002 0.00000 -0.00008 -0.00008 2.22228 A19 1.57984 -0.00002 0.00000 -0.00030 -0.00030 1.57954 A20 1.98654 -0.00002 0.00000 -0.00003 -0.00003 1.98651 A21 1.52030 -0.00001 0.00000 -0.00050 -0.00050 1.51981 A22 1.49324 -0.00001 0.00000 -0.00026 -0.00026 1.49297 A23 1.43595 -0.00002 0.00000 -0.00027 -0.00027 1.43569 A24 2.14119 -0.00002 0.00000 -0.00028 -0.00028 2.14092 A25 0.76072 0.00000 0.00000 0.00005 0.00005 0.76077 A26 1.77798 -0.00001 0.00000 -0.00035 -0.00035 1.77762 A27 0.76087 0.00001 0.00000 -0.00010 -0.00010 0.76077 A28 1.51947 0.00002 0.00000 0.00033 0.00033 1.51981 A29 1.43579 0.00001 0.00000 -0.00010 -0.00010 1.43568 A30 2.22276 -0.00001 0.00000 -0.00048 -0.00048 2.22228 A31 1.49306 -0.00001 0.00000 -0.00008 -0.00008 1.49297 A32 2.14100 0.00002 0.00000 -0.00009 -0.00009 2.14092 A33 1.57970 0.00000 0.00000 -0.00017 -0.00017 1.57954 A34 1.98635 0.00000 0.00000 0.00017 0.00017 1.98651 A35 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07707 A36 2.07471 -0.00001 0.00000 0.00004 0.00004 2.07474 A37 2.10298 0.00004 0.00000 0.00016 0.00016 2.10314 A38 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A39 2.06306 -0.00004 0.00000 -0.00023 -0.00023 2.06283 A40 1.77783 -0.00001 0.00000 -0.00020 -0.00021 1.77762 A41 0.76062 0.00000 0.00000 0.00015 0.00015 0.76077 A42 2.22232 -0.00001 0.00000 -0.00004 -0.00004 2.22228 A43 1.52034 -0.00001 0.00000 -0.00053 -0.00053 1.51981 A44 1.43490 0.00002 0.00000 0.00079 0.00079 1.43569 A45 1.57976 0.00001 0.00000 -0.00023 -0.00023 1.57954 A46 1.49354 -0.00002 0.00000 -0.00057 -0.00057 1.49297 A47 2.13998 0.00001 0.00000 0.00094 0.00094 2.14092 A48 2.07702 0.00001 0.00000 0.00005 0.00005 2.07707 A49 2.07495 -0.00002 0.00000 -0.00021 -0.00021 2.07474 A50 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 D1 3.10263 0.00002 0.00000 0.00005 0.00005 3.10268 D2 0.31625 0.00001 0.00000 -0.00068 -0.00068 0.31556 D3 -0.62573 0.00001 0.00000 0.00070 0.00070 -0.62503 D4 2.87107 0.00000 0.00000 -0.00003 -0.00003 2.87103 D5 1.19473 0.00002 0.00000 0.00015 0.00015 1.19487 D6 -1.59166 0.00001 0.00000 -0.00058 -0.00058 -1.59224 D7 1.17494 -0.00001 0.00000 -0.00012 -0.00012 1.17482 D8 -1.61145 -0.00002 0.00000 -0.00085 -0.00085 -1.61230 D9 1.61591 0.00002 0.00000 0.00013 0.00013 1.61604 D10 -1.17048 0.00001 0.00000 -0.00060 -0.00060 -1.17108 D11 -0.95991 0.00005 0.00000 0.00041 0.00041 -0.95950 D12 -3.10275 0.00002 0.00000 0.00006 0.00006 -3.10268 D13 0.62580 -0.00002 0.00000 -0.00077 -0.00077 0.62503 D14 -1.19425 -0.00001 0.00000 -0.00063 -0.00063 -1.19487 D15 -1.17411 -0.00001 0.00000 -0.00071 -0.00071 -1.17482 D16 -1.61563 0.00000 0.00000 -0.00041 -0.00041 -1.61604 D17 -0.31642 0.00003 0.00000 0.00085 0.00085 -0.31556 D18 -2.87106 -0.00001 0.00000 0.00002 0.00002 -2.87103 D19 1.59208 0.00000 0.00000 0.00016 0.00016 1.59224 D20 1.61223 0.00000 0.00000 0.00008 0.00008 1.61230 D21 1.17070 0.00001 0.00000 0.00038 0.00038 1.17108 D22 0.95913 -0.00001 0.00000 0.00037 0.00037 0.95950 D23 1.19458 0.00002 0.00000 0.00029 0.00029 1.19487 D24 -1.59256 0.00001 0.00000 0.00032 0.00032 -1.59224 D25 1.17472 0.00000 0.00000 0.00009 0.00009 1.17482 D26 -1.61242 -0.00001 0.00000 0.00012 0.00012 -1.61230 D27 1.61568 0.00003 0.00000 0.00035 0.00035 1.61604 D28 -1.17146 0.00002 0.00000 0.00038 0.00038 -1.17108 D29 3.10252 0.00002 0.00000 0.00017 0.00017 3.10268 D30 0.31537 0.00002 0.00000 0.00019 0.00019 0.31557 D31 -0.62560 0.00000 0.00000 0.00056 0.00056 -0.62503 D32 2.87045 0.00000 0.00000 0.00059 0.00059 2.87103 D33 -1.19408 -0.00001 0.00000 -0.00080 -0.00080 -1.19487 D34 -1.17393 0.00000 0.00000 -0.00088 -0.00088 -1.17482 D35 -1.61518 -0.00002 0.00000 -0.00086 -0.00086 -1.61604 D36 -3.10260 0.00000 0.00000 -0.00008 -0.00008 -3.10268 D37 0.62499 -0.00001 0.00000 0.00005 0.00005 0.62503 D38 1.59300 0.00000 0.00000 -0.00076 -0.00076 1.59224 D39 1.61315 0.00001 0.00000 -0.00084 -0.00084 1.61230 D40 1.17190 0.00000 0.00000 -0.00082 -0.00082 1.17108 D41 -0.31552 0.00002 0.00000 -0.00004 -0.00004 -0.31556 D42 -2.87112 0.00001 0.00000 0.00008 0.00008 -2.87103 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001532 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-1.547052D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0001 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4565 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3918 -DE/DX = 0.0 ! ! R7 R(2,9) 2.4566 -DE/DX = 0.0 ! ! R8 R(3,9) 2.392 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R11 R(5,7) 1.076 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R13 R(5,13) 2.0207 -DE/DX = 0.0 ! ! R14 R(5,15) 2.4578 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3917 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4578 -DE/DX = 0.0 ! ! R17 R(8,13) 2.3926 -DE/DX = 0.0 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R20 R(9,12) 1.3893 -DE/DX = 0.0001 ! ! R21 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R22 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R23 R(13,15) 1.076 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8141 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0014 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.0605 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.541 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.8655 -DE/DX = 0.0 ! ! A6 A(3,1,10) 82.2821 -DE/DX = 0.0 ! ! A7 A(3,1,11) 122.6902 -DE/DX = 0.0 ! ! A8 A(4,1,9) 101.8707 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3549 -DE/DX = 0.0 ! ! A10 A(4,1,11) 90.5093 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.5963 -DE/DX = 0.0 ! ! A12 A(1,4,5) 120.4837 -DE/DX = 0.0 ! ! A13 A(1,4,6) 118.1849 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.2013 -DE/DX = 0.0 ! ! A15 A(4,5,7) 119.0045 -DE/DX = 0.0 ! ! A16 A(4,5,8) 118.8494 -DE/DX = 0.0 ! ! A17 A(4,5,13) 101.8647 -DE/DX = 0.0 ! ! A18 A(4,5,15) 127.3316 -DE/DX = 0.0 ! ! A19 A(4,5,16) 90.5181 -DE/DX = 0.0 ! ! A20 A(7,5,8) 113.8204 -DE/DX = 0.0 ! ! A21 A(7,5,15) 87.107 -DE/DX = 0.0 ! ! A22 A(7,5,16) 85.5561 -DE/DX = 0.0 ! ! A23 A(8,5,15) 82.2741 -DE/DX = 0.0 ! ! A24 A(8,5,16) 122.6813 -DE/DX = 0.0 ! ! A25 A(15,5,16) 43.586 -DE/DX = 0.0 ! ! A26 A(1,9,12) 101.8706 -DE/DX = 0.0 ! ! A27 A(2,9,3) 43.5948 -DE/DX = 0.0 ! ! A28 A(2,9,10) 87.0595 -DE/DX = 0.0 ! ! A29 A(2,9,11) 82.2645 -DE/DX = 0.0 ! ! A30 A(2,9,12) 127.3546 -DE/DX = 0.0 ! ! A31 A(3,9,10) 85.5458 -DE/DX = 0.0 ! ! A32 A(3,9,11) 122.6704 -DE/DX = 0.0 ! ! A33 A(3,9,12) 90.5104 -DE/DX = 0.0 ! ! A34 A(10,9,11) 113.8092 -DE/DX = 0.0 ! ! A35 A(10,9,12) 119.0086 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.872 -DE/DX = 0.0 ! ! A37 A(9,12,13) 120.4919 -DE/DX = 0.0 ! ! A38 A(9,12,14) 118.1869 -DE/DX = 0.0 ! ! A39 A(13,12,14) 118.2046 -DE/DX = 0.0 ! ! A40 A(5,13,12) 101.862 -DE/DX = 0.0 ! ! A41 A(7,13,8) 43.5805 -DE/DX = 0.0 ! ! A42 A(7,13,12) 127.3296 -DE/DX = 0.0 ! ! A43 A(7,13,15) 87.1091 -DE/DX = 0.0 ! ! A44 A(7,13,16) 82.2137 -DE/DX = 0.0 ! ! A45 A(8,13,12) 90.5136 -DE/DX = 0.0 ! ! A46 A(8,13,15) 85.5737 -DE/DX = 0.0 ! ! A47 A(8,13,16) 122.6116 -DE/DX = 0.0 ! ! A48 A(12,13,15) 119.0047 -DE/DX = 0.0 ! ! A49 A(12,13,16) 118.886 -DE/DX = 0.0 ! ! A50 A(15,13,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7678 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.1195 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8518 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4999 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 68.4527 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -91.1955 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) 67.3189 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -92.3294 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) 92.5845 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) -67.0637 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -54.9987 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) -177.7742 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) 35.8557 -DE/DX = 0.0 ! ! D14 D(1,4,5,13) -68.4253 -DE/DX = 0.0 ! ! D15 D(1,4,5,15) -67.2713 -DE/DX = 0.0 ! ! D16 D(1,4,5,16) -92.5689 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) -18.1293 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) -164.4994 -DE/DX = 0.0 ! ! D19 D(6,4,5,13) 91.2196 -DE/DX = 0.0 ! ! D20 D(6,4,5,15) 92.3737 -DE/DX = 0.0 ! ! D21 D(6,4,5,16) 67.0761 -DE/DX = 0.0 ! ! D22 D(4,5,13,12) 54.9542 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) 68.4445 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) -91.2469 -DE/DX = 0.0 ! ! D25 D(2,9,12,13) 67.3067 -DE/DX = 0.0 ! ! D26 D(2,9,12,14) -92.3848 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) 92.5719 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) -67.1196 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 177.7611 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 18.0696 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) -35.844 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 164.4646 -DE/DX = 0.0 ! ! D33 D(9,12,13,5) -68.4157 -DE/DX = 0.0 ! ! D34 D(9,12,13,7) -67.2615 -DE/DX = 0.0 ! ! D35 D(9,12,13,8) -92.5431 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) -177.7661 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) 35.8091 -DE/DX = 0.0 ! ! D38 D(14,12,13,5) 91.2722 -DE/DX = 0.0 ! ! D39 D(14,12,13,7) 92.4264 -DE/DX = 0.0 ! ! D40 D(14,12,13,8) 67.1448 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.0782 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-WINLOVELACE|Freq|RHF|3-21G|C6H10|KEIR|29-Nov-2013|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair TS Force Constant Method||0,1|C,-0.976616,-1.206114,-0.256912|H,-1.300268,-2.1 2586,0.198143|H,-0.822529,-1.277707,-1.317593|C,-1.412775,-0.000172,0. 277581|C,-0.977293,1.206043,-0.256666|H,-1.804432,-0.000526,1.279609|H ,-1.301502,2.125574,0.198458|H,-0.823381,1.277646,-1.317429|C,0.976821 ,-1.206004,0.256883|H,1.300545,-2.125729,-0.198144|H,0.822454,-1.27775 4,1.317551|C,1.412814,0.000043,-0.277502|C,0.977133,1.206278,0.256622| H,1.805254,-0.000277,-1.279213|H,1.301197,2.125812,-0.198602|H,0.82216 6,1.278369,1.317186||Version=IA32W-G09RevB.01|State=1-A|HF=-231.619322 3|RMSD=1.310e-009|RMSF=5.006e-005|ZeroPoint=0.1526228|Thermal=0.157982 2|Dipole=0.0001176,-0.0003324,-0.0000458|DipoleDeriv=0.1433047,0.12373 01,-0.0551605,0.1160949,0.0132386,-0.0877923,0.0930909,0.1033788,0.096 3131,0.0887526,-0.1256514,0.0009542,-0.0653915,-0.0655815,0.0309578,0. 027832,0.0326147,0.0307249,0.0394793,-0.0082992,0.0296522,-0.0261284,0 .0244866,0.0201409,-0.0232736,-0.0378531,-0.0931964,-0.6893618,-0.0004 791,0.0142099,-0.0002992,0.0241357,-0.0001563,-0.3473388,-0.0001238,0. 0276027,0.1434368,-0.123527,-0.0550877,-0.1160698,0.0130466,0.087961,0 .0929125,-0.1029856,0.0963239,0.1462556,0.0000487,0.0347589,0.0000004, 0.0314538,0.000064,0.1521803,0.0000565,-0.0952788,0.0887799,0.1257966, 0.0009436,0.0654116,-0.0654175,-0.0310046,0.0278045,-0.0325748,0.03066 86,0.0394563,0.0085143,0.0295436,0.0261726,0.0245329,-0.0201567,-0.023 1909,0.0378464,-0.0932423,0.142992,-0.1236386,-0.0551595,-0.1161647,0. 0131978,0.0878281,0.0930276,-0.1033275,0.0963345,0.0887805,0.1256218,0 .0009925,0.0654221,-0.0655642,-0.0309627,0.0278618,-0.0325924,0.030732 6,0.0395196,0.0082709,0.0297596,0.0261443,0.0244426,-0.020099,-0.02325 87,0.0378532,-0.0931812,-0.6888288,0.0003295,0.0139518,0.000116,0.0243 202,0.0001294,-0.3474986,0.0000236,0.027382,0.1428944,0.1233272,-0.055 2737,0.1162548,0.013241,-0.0879405,0.0928729,0.1029804,0.0962721,0.146 0445,-0.0000306,0.0350096,0.000013,0.0314858,-0.0000608,0.1522316,-0.0 000201,-0.0950454,0.0888894,-0.1256453,0.0010495,-0.0653962,-0.065476, 0.0310119,0.0279007,0.0325427,0.0307044,0.039605,-0.008368,0.0298561,- 0.02618,0.0244576,0.0200798,-0.0231543,-0.0378189,-0.0931147|Polar=64. 1781201,-0.000564,70.9326676,-5.8122051,-0.0000074,49.7563124|PolarDer iv=4.7579861,-0.9548532,-3.6608228,-6.4825292,-0.7588358,-1.4269207,-4 .1558986,-1.3573868,1.532591,1.0682041,-3.5144476,-0.70347,-1.1474865, -1.9395647,-3.2404464,-1.5725295,0.0348085,2.2070142,-2.0678198,-2.314 3294,-1.7183963,1.3354771,0.4847854,0.1757635,-0.9310012,-2.9564816,-7 .8826347,0.408355,1.355747,-0.6572067,0.4496423,0.9443711,2.1103345,-0 .643422,-2.2472712,0.6326604,-0.4097586,-0.5614689,0.4143434,-0.733343 2,0.118649,-0.138119,0.0768142,-0.5792989,-1.6748219,-0.1970179,-1.614 713,-0.3458844,-0.5186923,-0.3483527,-1.0460361,-0.7748022,-2.1481347, -6.6596893,-12.8831809,-0.0096797,1.0463646,3.1967593,-0.0019643,1.439 6336,-0.0363377,0.924239,-0.0075711,0.0020215,4.083038,0.0001983,1.800 0042,-0.0011809,1.7535286,-0.0190143,-0.0008937,-3.2984983,4.8440175,0 .9646534,-3.6625317,-6.4801361,0.7609516,-1.421612,4.1926616,-1.350283 8,-1.5232959,-1.0719103,-3.5155664,0.7040344,-1.1467446,1.9400764,-3.2 411498,-1.5661437,-0.0335598,2.2082132,-1.8105826,0.0002228,-0.5062953 ,2.0931688,0.0004605,-0.8793545,-0.0006296,-1.0079189,-0.0018767,0.000 7294,1.2747143,-0.001125,2.438884,0.0014905,0.1868944,-3.9492048,-0.00 23811,6.8124713,-2.076756,2.3157062,-1.72085,1.3353129,-0.4857206,0.17 5119,0.9318321,-2.9582302,7.8797307,-0.4082782,1.3557906,0.6577141,0.4 473832,-0.9457681,2.1105167,-0.6443198,2.2477044,0.6331695,-0.4206604, 0.560338,0.4144061,-0.7338575,-0.1184272,-0.1398221,-0.0763036,-0.5796 764,1.675035,0.1976269,-1.6145782,0.3456029,-0.5221944,0.3493345,-1.04 59624,-0.7758394,2.1488017,-6.6610339,-4.7524525,-0.9604194,3.6611964, 6.4824151,-0.758315,1.4289674,-4.1595399,1.3566704,1.532969,1.0683639, 3.5147967,-0.7021645,1.1474816,-1.9403211,3.2399443,1.5749195,0.035269 5,-2.2052695,2.0676479,-2.3137559,1.7184017,-1.3355167,0.4849515,-0.17 60587,-0.9311745,2.9566026,-7.8815144,0.408554,-1.3557552,-0.6573575,- 0.450076,0.9447372,-2.1099782,0.6433802,-2.2471764,-0.6328107,0.409203 4,-0.561328,-0.4148493,0.732923,0.1188502,0.1371893,0.076906,0.5792865 ,-1.6757852,-0.1970369,1.6149531,-0.3464026,0.5186518,-0.3483452,1.046 3945,0.7741415,-2.1487296,6.6593148,12.8707054,-0.0073939,-1.0468992,- 3.1931121,-0.0016709,-1.4437414,-0.0350275,-0.9243349,-0.0076302,0.002 6335,-4.0844273,0.0004324,-1.7945393,-0.001381,-1.755406,0.0149969,-0. 0008297,3.2924432,-4.8379,0.9676542,3.6659473,6.4812815,0.7622428,1.42 66321,4.1941683,1.3526718,-1.5209954,-1.070597,3.5165905,0.7012999,1.1 470069,1.9419456,3.2423827,1.5731868,-0.0336353,-2.2026493,1.8179589,0 .0001569,0.5070183,-2.0956624,0.0002423,0.8820945,-0.0007524,1.0087042 ,-0.0016027,0.000559,-1.2740711,-0.0010037,-2.4423384,0.0011201,-0.186 4746,3.9512404,-0.0018871,-6.8084425,2.0750138,2.3142894,1.7198075,-1. 3353246,-0.4860754,-0.1760643,0.9311449,2.9570087,7.8796845,-0.4091206 ,-1.3566047,0.6580444,-0.4473565,-0.9460335,-2.1111586,0.6432778,2.247 9335,-0.6344786,0.4165778,0.5602073,-0.4168407,0.7321441,-0.1201243,0. 1362934,-0.0768622,0.5784281,1.6777182,0.1969138,1.6145334,0.3472881,0 .5203739,0.3478717,1.0466164,0.7701327,2.149981,6.6575856|HyperPolar=- 0.0273997,0.0213428,0.0094055,-0.0026692,-0.0169586,-0.0007836,0.00066 54,-0.0170894,-0.0073922,-0.002583|PG=C01 [X(C6H10)]|NImag=1||0.122071 77,0.05947178,0.75809783,-0.15213220,0.02447181,0.69042348,-0.06544350 ,-0.09032902,0.04778347,0.07346970,-0.07432571,-0.28439822,0.10762209, 0.08313679,0.30516505,0.04961454,0.10932817,-0.12194459,-0.04916981,-0 .11930766,0.12110443,-0.03464742,-0.00738051,0.04465484,-0.00049116,0. 00163994,0.01145324,0.05641888,0.00260364,-0.06871773,-0.01329269,-0.0 0306644,0.00449899,0.03077845,-0.00443399,0.06638957,0.05737745,-0.021 39315,-0.36374397,0.00148996,-0.00227506,-0.01109736,-0.05568706,0.020 50135,0.38475954,-0.08683644,0.07054556,0.05593603,0.00825183,-0.01418 935,-0.00676053,-0.00314027,0.00553714,0.00220378,0.32256339,-0.024667 16,-0.29701445,-0.10086725,0.02430184,-0.02242186,-0.01034521,0.015744 65,0.00190707,0.00631078,-0.00008662,0.72073026,0.05137922,-0.10703518 ,-0.17424530,-0.00726270,0.01801428,0.00861520,0.01882913,-0.03520857, -0.01047805,-0.22604738,-0.00014551,0.66421301,0.09451634,-0.03986716, -0.00934565,-0.00243069,0.00333646,-0.00039962,-0.01290380,0.00034003, -0.00385125,-0.08682195,0.02477636,0.05134106,0.12208891,0.03993357,-0 .07386000,0.01068131,-0.00095307,-0.00402774,-0.00443984,-0.00677342,0 .00129580,-0.00108995,-0.07045614,-0.29722219,0.10707162,-0.05978205,0 .75810778,-0.00937682,-0.01067675,0.01704002,0.00436667,-0.00396851,0. 00022097,-0.00074015,-0.00051402,0.00094704,0.05587405,0.10087956,-0.1 7426614,-0.15198147,-0.02449976,0.69025487,0.00087127,0.00007137,0.011 35767,-0.00421246,0.00047771,-0.00225247,0.00580314,0.00074186,0.00127 621,-0.08527444,-0.00002435,0.10300129,0.00087677,-0.00007375,0.011338 66,0.07955220,0.01102472,0.00182938,-0.03517630,-0.00075179,0.00125151 ,0.00028334,0.00302539,-0.00461330,-0.00157478,-0.00003223,-0.07088376 ,0.00009167,-0.01102080,0.00182496,0.03517513,0.00002643,0.07345595,0. 00474933,0.00299267,-0.01144010,-0.00242257,-0.00031869,0.00035989,0.0 0340369,-0.00226445,0.00119482,0.11280468,0.00008746,-0.31988110,0.004 74361,-0.00298775,-0.01141872,-0.12440515,-0.00009070,0.33877092,-0.00 241359,0.00095270,0.00436544,0.00041168,-0.00054580,0.00043407,0.00028 629,0.00039608,0.00077313,0.00825951,-0.02427785,-0.00725161,-0.065549 27,0.09045425,0.04784546,-0.00422084,0.00074954,-0.00242522,0.07351318 ,-0.00333736,-0.00402841,0.00396906,0.00054784,-0.00125398,-0.00073294 ,0.00003665,0.00021138,0.00001040,0.01420453,-0.02242953,-0.01802623,0 .07442742,-0.28427346,-0.10760038,-0.00048157,0.00125213,0.00031724,-0 .08324663,0.30503837,-0.00039781,0.00443951,0.00022274,0.00043330,0.00 073329,0.00084877,0.00015276,0.00057392,0.00057090,-0.00675630,0.01033 778,0.00862144,0.04966460,-0.10930207,-0.12196601,-0.00225574,-0.00028 583,0.00035804,-0.04923969,0.11929147,0.12111852,-0.01292773,0.0067715 3,-0.00074785,0.00028835,-0.00003680,0.00015410,0.00224630,0.00001430, -0.00063768,-0.00312690,-0.01577573,0.01881088,-0.03462898,0.00741778, 0.04457350,0.00581688,-0.00302055,0.00340614,-0.00049010,-0.00163922,0 .01145800,0.05639290,-0.00034487,0.00129769,0.00051602,-0.00039551,0.0 0021134,-0.00057344,-0.00001280,-0.00046782,-0.00081563,-0.00555116,0. 00188485,0.03523088,-0.00257285,-0.06872498,0.01328043,-0.00073687,-0. 00461645,0.00226423,0.00306833,0.00450134,-0.03076612,0.00441977,0.066 41763,-0.00385061,0.00108430,0.00094708,0.00077289,-0.00001012,0.00057 077,-0.00063933,0.00081535,0.00023834,0.00221146,-0.00630365,-0.010493 89,0.05732073,0.02140112,-0.36363067,0.00127717,0.00157545,0.00119576, 0.00148995,0.00227849,-0.01109689,-0.05564367,-0.02051671,0.38463993,0 .12367978,-0.06112902,-0.00051533,-0.01569915,0.00123722,-0.00687194,- 0.02114918,-0.00134570,-0.00550933,-0.02627941,0.12014019,0.00376555,- 0.09107160,-0.04884547,0.00538161,0.00054244,0.00043138,-0.00021121,0. 00556231,0.00007147,0.00355233,0.00922741,-0.00021699,0.00304658,0.122 13215,0.06115213,-0.05178093,0.00011971,-0.01481777,0.00039531,-0.0060 4131,-0.00867400,-0.00102747,-0.00229138,0.00228865,0.04601386,0.00683 125,-0.04883155,-0.02824579,0.00088418,-0.00028556,0.00064860,-0.00010 958,0.00365727,0.00060345,0.00174260,0.00575707,0.00017726,0.00208352, -0.05952754,0.75812877,-0.00050369,-0.00012364,-0.03406410,0.00559939, 0.00063366,0.00170548,-0.01805624,0.00002795,-0.00464673,0.00468775,-0 .00342873,0.00071276,0.00533588,0.00085608,-0.00096899,0.00101326,0.00 009612,-0.00017475,0.00015366,-0.00011404,0.00002672,-0.00009637,-0.00 002139,0.00015396,-0.15223419,-0.02450512,0.69025476,-0.01569348,0.014 81203,0.00560159,0.00077396,-0.00028268,0.00096963,0.00185585,0.000623 43,0.00002512,-0.00097239,-0.00598748,-0.00237658,0.00556579,0.0036618 3,0.00014910,-0.00002435,-0.00028425,0.00008327,-0.00065291,-0.0000145 0,-0.00019085,-0.00069789,-0.00003833,-0.00025162,-0.06547004,0.090347 33,0.04780238,0.07349028,-0.00123807,0.00039548,-0.00063271,0.00028264 ,0.00035493,-0.00003426,0.00024288,-0.00005192,0.00061140,0.00018095,- 0.00028714,0.00070199,0.00006769,0.00060101,-0.00011457,-0.00000595,0. 00002220,-0.00000755,-0.00001368,-0.00002051,0.00001165,-0.00002336,-0 .00003886,-0.00004599,0.07435652,-0.28440264,-0.10762185,-0.08317070,0 .30516005,-0.00687147,0.00604004,0.00170789,0.00096969,0.00003439,0.00 007492,0.00061231,0.00041035,0.00038566,-0.00064682,-0.00329310,-0.000 84038,0.00355195,0.00174395,0.00002497,-0.00008478,0.00003978,0.000199 62,-0.00019065,0.00001138,-0.00008305,-0.00041383,0.00000507,-0.000146 12,0.04963270,-0.10932806,-0.12193666,-0.04919146,0.11930673,0.1211013 3,-0.02116294,0.00867573,-0.01806013,0.00185664,-0.00024267,0.00061160 ,-0.00216595,0.00012004,-0.00027192,0.00056325,-0.01264692,-0.00338242 ,0.00922016,0.00574939,-0.00010098,-0.00007886,0.00025756,0.00045622,- 0.00069530,-0.00002364,-0.00041294,-0.00111893,-0.00004097,-0.00027424 ,-0.03466890,0.00737661,0.04472853,-0.00049326,-0.00164148,0.01145942, 0.05646133,0.00134473,-0.00102633,-0.00002995,-0.00062374,-0.00005174, -0.00041064,-0.00012017,-0.00007155,0.00022837,0.00200858,0.00042046,0 .00185295,-0.00021789,0.00017753,-0.00002175,-0.00017824,0.00006460,-0 .00017107,-0.00003866,-0.00003880,0.00000511,-0.00004073,0.00002259,-0 .00006530,-0.00260931,-0.06873127,0.01332721,0.00307335,0.00449985,-0. 03077626,0.00443999,0.06640431,-0.00551987,0.00229495,-0.00465273,0.00 002603,-0.00061169,0.00038641,-0.00027229,-0.00022860,0.00042219,0.000 91922,-0.00390898,0.00134676,0.00305525,0.00208639,0.00015234,-0.00063 145,0.00015354,0.00017492,-0.00025113,-0.00004615,-0.00014630,-0.00027 586,-0.00006532,-0.00008008,0.05744613,0.02142629,-0.36362690,0.001494 48,0.00227438,-0.01110087,-0.05575233,-0.02053156,0.38463823,-0.026254 52,-0.00230383,0.00469111,-0.00097314,-0.00018004,-0.00064745,0.000563 60,-0.00200598,0.00091745,-0.02095569,-0.00000218,0.00093043,-0.026227 24,0.00226777,0.00468487,0.00039513,-0.00000036,-0.00030746,-0.0009674 0,0.00017903,-0.00064509,0.00056119,0.00200600,0.00091854,-0.08687773, -0.07054986,0.05593953,0.00825676,0.01419478,-0.00676215,-0.00314351,- 0.00554673,0.00220680,0.32281608,-0.12015909,0.04600558,0.00344085,0.0 0599498,-0.00028716,0.00329531,0.01264392,0.00042174,0.00390331,0.0000 1908,-0.10593411,-0.00001023,0.12012277,0.04603457,-0.00348467,0.00000 238,-0.00089527,0.,-0.00598175,-0.00029274,-0.00329322,-0.01265606,0.0 0041939,-0.00389707,0.02470803,-0.29704390,0.10086057,-0.02428764,-0.0 2241453,0.01034494,-0.01575108,0.00190356,-0.00631623,0.00006017,0.720 67011,0.00377122,-0.00683332,0.00071249,-0.00237752,-0.00070238,-0.000 84016,-0.00337968,-0.00185138,0.00134724,0.00093139,0.00001627,0.00498 297,0.00373493,0.00681438,0.00070730,0.00027270,0.00000013,0.00049451, -0.00237298,0.00070123,-0.00083773,-0.00337520,0.00184894,0.00134980,0 .05137042,0.10702579,-0.17421585,-0.00726205,-0.01801139,0.00861398,0. 01882080,0.03520480,-0.01046407,-0.22626220,0.00005893,0.66394257,-0.0 9107631,0.04882250,0.00534478,0.00557146,-0.00006790,0.00355301,0.0092 1567,0.00021877,0.00305072,-0.02620189,-0.12011194,0.00374611,0.123628 08,0.06113999,-0.00059950,0.00054561,-0.00043105,-0.00021059,-0.015640 89,-0.00124769,-0.00685521,-0.02116094,0.00133767,-0.00550102,0.094517 33,0.03988864,-0.00933892,-0.00242594,-0.00333745,-0.00039843,-0.01290 665,-0.00034371,-0.00385545,-0.08686574,-0.02475875,0.05137477,0.12217 633,0.04882645,-0.02822742,-0.00086225,-0.00366361,0.00060061,-0.00174 360,-0.00574560,0.00017665,-0.00208333,-0.00227897,0.04600367,-0.00681 544,-0.06110956,-0.05171339,-0.00009496,0.00028255,0.00064793,0.000109 42,0.01477046,0.00040746,0.00602902,0.00867925,-0.00102480,0.00228572, -0.03990980,-0.07383501,-0.01067823,0.00094816,-0.00402585,0.00443784, 0.00677552,0.00129598,0.00109399,0.07049302,-0.29718420,-0.10700904,0. 05961567,0.75807700,0.00536107,-0.00086848,-0.00096848,0.00015088,0.00 011435,0.00002551,-0.00009827,0.00002121,0.00015320,0.00467769,0.00345 350,0.00070849,-0.00056496,0.00010965,-0.03398177,0.00101341,-0.000094 16,-0.00017468,0.00559376,-0.00063123,0.00170192,-0.01801262,-0.000035 55,-0.00462847,-0.00935821,0.01068338,0.01704078,0.00436834,0.00396708 ,0.00022237,-0.00074553,0.00051228,0.00094714,0.05589422,-0.10082004,- 0.17422141,-0.15237015,0.02454491,0.69012387,0.00053297,0.00029071,0.0 0101192,-0.00002349,0.00000569,-0.00008437,-0.00007899,0.00017797,-0.0 0063073,0.00039111,-0.00000813,0.00027117,0.00055010,-0.00028158,0.001 01205,-0.00048915,-0.00000023,-0.00020366,-0.00002500,-0.00000557,-0.0 0008503,-0.00008015,-0.00017828,-0.00063098,0.00088328,-0.00005802,0.0 1135030,-0.00421140,-0.00047804,-0.00225318,0.00580030,-0.00073920,0.0 0127459,-0.08544283,0.00001212,0.10321158,0.00086604,0.00007055,0.0113 3702,0.07973161,-0.00043289,0.00064785,-0.00009587,0.00028394,0.000022 33,-0.00003979,-0.00025701,0.00006475,-0.00015345,0.00000061,-0.000896 28,-0.00000007,0.00043210,0.00064793,0.00009433,0.00000013,-0.00007503 ,-0.00000003,-0.00028343,0.00002238,0.00003995,0.00025650,0.00006476,0 .00015342,-0.01104329,0.00182844,0.03516957,0.00075109,0.00125094,-0.0 0028351,-0.00302359,-0.00461298,0.00157366,0.00002756,-0.07087829,-0.0 0008171,0.01104249,0.00182348,-0.03516407,-0.00002449,0.07345354,-0.00 021467,0.00011286,-0.00017403,0.00008399,0.00000746,0.00019957,0.00045 600,0.00017093,0.00017381,-0.00030969,-0.00000238,0.00049372,-0.000208 79,-0.00011027,-0.00017311,-0.00020425,0.,-0.00003247,0.00008333,-0.00 000722,0.00019892,0.00045543,-0.00017082,0.00017291,0.00476749,-0.0029 8558,-0.01143040,-0.00242709,0.00031810,0.00035780,0.00340694,0.002264 87,0.00119613,0.11298230,-0.00007756,-0.31974413,0.00475315,0.00298733 ,-0.01140697,-0.12460325,0.00007282,0.33861256,0.00555351,-0.00365086, 0.00015223,-0.00065243,0.00001360,-0.00019033,-0.00069432,0.00003841,- 0.00025065,-0.00096992,0.00597030,-0.00237167,-0.01562319,-0.01476622, 0.00560073,-0.00002507,0.00028351,0.00008304,0.00076947,0.00028512,0.0 0096663,0.00185234,-0.00062231,0.00002279,-0.00240562,-0.00094573,0.00 436799,0.00041112,0.00054627,0.00043341,0.00028544,-0.00039631,0.00077 298,0.00826328,0.02426669,-0.00725565,-0.06554987,-0.09039583,0.047849 60,-0.00421913,-0.00075011,-0.00242912,0.07349865,-0.00006872,0.000602 05,0.00011422,0.00001432,-0.00002050,-0.00001148,0.00002322,-0.0000388 1,0.00004591,-0.00018035,-0.00028961,-0.00070146,0.00124127,0.00040115 ,0.00063171,0.00000573,0.00002221,0.00000739,-0.00028481,0.00035173,0. 00003318,-0.00024366,-0.00005173,-0.00061117,0.00333741,-0.00402763,-0 .00396693,-0.00054781,-0.00125377,0.00073280,-0.00003644,0.00021113,-0 .00000998,-0.01420021,-0.02242410,0.01802248,-0.07439241,-0.28427253,0 .10762508,0.00047984,0.00125132,-0.00031793,0.08321118,0.30503092,0.00 355313,-0.00174261,0.00002653,-0.00019115,-0.00001161,-0.00008310,-0.0 0041305,-0.00000509,-0.00014615,-0.00064588,0.00329244,-0.00083868,-0. 00685790,-0.00603384,0.00170863,-0.00008522,-0.00003996,0.00019916,0.0 0096722,-0.00003304,0.00007478,0.00061469,-0.00040859,0.00038533,-0.00 039573,-0.00443793,0.00022554,0.00043312,-0.00073284,0.00084835,0.0001 5268,-0.00057377,0.00057099,-0.00674976,-0.01033214,0.00861702,0.04967 696,0.10932227,-0.12197987,-0.00225817,0.00028442,0.00035485,-0.049255 16,-0.11931347,0.12114023,0.00923027,-0.00575352,-0.00009789,-0.000697 59,0.00002354,-0.00041365,-0.00111867,0.00004045,-0.00027521,0.0005502 3,0.01265500,-0.00338248,-0.02118942,-0.00869288,-0.01802777,-0.000078 29,-0.00025728,0.00045588,0.00185285,0.00024409,0.00061105,-0.00215375 ,-0.00012082,-0.00026864,-0.01292309,-0.00677767,-0.00074923,0.0002879 0,0.00003699,0.00015329,0.00224718,-0.00001196,-0.00063711,-0.00314823 ,0.01576422,0.01879746,-0.03469230,-0.00735827,0.04490376,0.00581475,0 .00302038,0.00340823,-0.00049427,0.00164144,0.01145422,0.05651241,0.00 021684,0.00017761,0.00002194,0.00003859,-0.00003886,-0.00000511,0.0000 4082,0.00002268,0.00006522,-0.00201029,0.00041877,-0.00185195,-0.00134 225,-0.00102317,0.00003004,0.00017814,0.00006435,0.00017141,0.00062398 ,-0.00005080,0.00040976,0.00011990,-0.00007224,-0.00022734,0.00034492, 0.00129896,-0.00051125,0.00039617,0.00021076,0.00057364,0.00001195,-0. 00046733,0.00081533,0.00556085,0.00189937,-0.03520372,0.00262516,-0.06 874957,-0.01341792,0.00073666,-0.00461513,-0.00226262,-0.00308773,0.00 450817,0.03076576,-0.00445371,0.06641644,0.00306118,-0.00209118,0.0001 5306,-0.00025251,0.00004620,-0.00014670,-0.00027589,0.00006528,-0.0000 8047,0.00092054,0.00391703,0.00134921,-0.00553835,-0.00230100,-0.00465 073,-0.00063130,-0.00015343,0.00017419,0.00002526,0.00061196,0.0003872 1,-0.00026964,0.00022800,0.00042225,-0.00386687,-0.00109776,0.00094438 ,0.00077261,0.00000985,0.00057022,-0.00063570,-0.00081531,0.00023585,0 .00220887,0.00632725,-0.01044452,0.05762976,-0.02152365,-0.36356162,0. 00128075,-0.00156966,0.00120086,0.00150319,-0.00228036,-0.01110362,-0. 05593190,0.02062679,0.38455044||-0.00003187,0.00007456,-0.00000557,0.0 0000843,0.00000816,0.00000410,-0.00000633,0.00000593,0.00003429,-0.000 13837,-0.00007199,-0.00004485,0.00017012,0.00003109,0.00008892,0.00001 621,-0.00001567,0.00000478,-0.00004879,-0.00000362,-0.00000732,-0.0000 3946,-0.00002969,-0.00001751,0.00008822,0.00007109,-0.00002988,-0.0000 2676,0.00000245,0.00000521,-0.00000938,-0.00000698,-0.00000620,0.00008 589,-0.00009328,-0.00003325,-0.00007328,0.00003048,-0.00001283,0.00000 905,-0.00002624,0.00000500,0.00003504,0.00000265,0.00000927,-0.0000387 4,0.00002107,0.00000586|||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 14:29:25 2013.