Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,13=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=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.58828 0.71358 1.44141 C 1.01925 1.36718 0.3212 C 2.07991 0.77378 -0.57269 C 2.08182 -0.76803 -0.5762 C 1.02469 -1.36822 0.31722 C 0.59096 -0.71974 1.4391 H 0.07277 1.23591 2.24233 H 0.86132 2.43957 0.20627 H 1.9947 1.1605 -1.60526 H 1.99513 -1.15026 -1.61034 H 0.86999 -2.44056 0.19823 H 0.0775 -1.24649 2.23844 C -0.63951 -0.68632 -0.97486 O -1.74532 -1.16525 -0.24059 C -2.41489 -0.00161 0.31868 C -0.63976 0.68936 -0.972 H -3.45353 -0.00154 -0.03475 H -2.26982 -0.0035 1.40677 O -1.74683 1.16459 -0.23687 H 3.06728 -1.13221 -0.21178 H 3.06356 1.13874 -0.20424 H -0.24198 -1.43398 -1.63056 H -0.24431 1.43925 -1.62664 Add virtual bond connecting atoms C13 and C5 Dist= 4.18D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.18D+00. Add virtual bond connecting atoms H22 and C5 Dist= 4.39D+00. Add virtual bond connecting atoms H22 and H10 Dist= 4.26D+00. Add virtual bond connecting atoms H22 and H11 Dist= 4.47D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3667 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4333 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5087 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.21 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5418 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1059 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.112 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5086 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1059 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.112 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3665 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.09 calculate D2E/DX2 analytically ! ! R15 R(5,13) 2.2145 calculate D2E/DX2 analytically ! ! R16 R(5,22) 2.3244 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(10,22) 2.2551 calculate D2E/DX2 analytically ! ! R19 R(11,22) 2.3652 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4111 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.3757 calculate D2E/DX2 analytically ! ! R22 R(13,22) 1.071 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4544 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(15,18) 1.0977 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.4543 calculate D2E/DX2 analytically ! ! R27 R(16,19) 1.4113 calculate D2E/DX2 analytically ! ! R28 R(16,23) 1.0711 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4458 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6023 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.8755 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.2807 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7465 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 95.5224 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.2354 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 93.4638 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 97.544 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.2996 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 111.1915 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 107.2464 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.3444 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.1392 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 105.2343 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.3045 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.3438 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.1383 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 111.1824 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 107.254 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.2322 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.3206 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.227 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 93.3571 calculate D2E/DX2 analytically ! ! A25 A(4,5,22) 84.0798 calculate D2E/DX2 analytically ! ! A26 A(6,5,11) 120.7619 calculate D2E/DX2 analytically ! ! A27 A(6,5,13) 95.4147 calculate D2E/DX2 analytically ! ! A28 A(6,5,22) 121.9003 calculate D2E/DX2 analytically ! ! A29 A(11,5,13) 97.6189 calculate D2E/DX2 analytically ! ! A30 A(1,6,5) 118.4556 calculate D2E/DX2 analytically ! ! A31 A(1,6,12) 118.87 calculate D2E/DX2 analytically ! ! A32 A(5,6,12) 121.6038 calculate D2E/DX2 analytically ! ! A33 A(4,10,22) 97.4486 calculate D2E/DX2 analytically ! ! A34 A(5,13,14) 100.416 calculate D2E/DX2 analytically ! ! A35 A(5,13,16) 107.8694 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 109.7654 calculate D2E/DX2 analytically ! ! A37 A(14,13,22) 111.8701 calculate D2E/DX2 analytically ! ! A38 A(16,13,22) 134.3834 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 106.8169 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 108.1805 calculate D2E/DX2 analytically ! ! A41 A(14,15,18) 108.5995 calculate D2E/DX2 analytically ! ! A42 A(14,15,19) 106.452 calculate D2E/DX2 analytically ! ! A43 A(17,15,18) 116.3871 calculate D2E/DX2 analytically ! ! A44 A(17,15,19) 108.166 calculate D2E/DX2 analytically ! ! A45 A(18,15,19) 108.6226 calculate D2E/DX2 analytically ! ! A46 A(2,16,13) 107.9257 calculate D2E/DX2 analytically ! ! A47 A(2,16,19) 100.4151 calculate D2E/DX2 analytically ! ! A48 A(2,16,23) 82.2854 calculate D2E/DX2 analytically ! ! A49 A(13,16,19) 109.7516 calculate D2E/DX2 analytically ! ! A50 A(13,16,23) 134.3284 calculate D2E/DX2 analytically ! ! A51 A(19,16,23) 111.8523 calculate D2E/DX2 analytically ! ! A52 A(15,19,16) 106.8163 calculate D2E/DX2 analytically ! ! A53 A(5,22,10) 56.5178 calculate D2E/DX2 analytically ! ! A54 A(10,22,11) 65.1796 calculate D2E/DX2 analytically ! ! A55 A(10,22,13) 105.9557 calculate D2E/DX2 analytically ! ! A56 A(11,22,13) 89.8976 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -31.1778 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.4581 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 66.2781 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 160.822 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.458 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -101.7221 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0222 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -168.3417 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 168.3555 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0085 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.7678 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 154.7243 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -90.728 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -168.8515 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -43.895 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 70.6527 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -68.835 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) 56.1215 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,21) 170.6692 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -57.6965 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 57.1756 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) 168.0921 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,13) 64.2049 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 179.077 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -70.0065 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,13) -179.7637 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -64.8916 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 46.0249 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.126 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 125.2774 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -119.5546 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -125.5381 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.1348 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 115.0333 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 119.2904 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -115.3062 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) -0.1381 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -29.5576 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 168.9043 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 68.8576 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,22) 94.4157 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -154.5098 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) 43.952 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,13) -56.0947 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,22) -30.5366 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,6) 90.9453 calculate D2E/DX2 analytically ! ! D47 D(20,4,5,11) -70.5928 calculate D2E/DX2 analytically ! ! D48 D(20,4,5,13) -170.6395 calculate D2E/DX2 analytically ! ! D49 D(20,4,5,22) -145.0814 calculate D2E/DX2 analytically ! ! D50 D(3,4,10,22) -94.9076 calculate D2E/DX2 analytically ! ! D51 D(5,4,10,22) 31.6904 calculate D2E/DX2 analytically ! ! D52 D(20,4,10,22) 147.4887 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 31.0793 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -160.8897 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) -168.3946 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) -0.3636 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,1) -66.19 calculate D2E/DX2 analytically ! ! D58 D(13,5,6,12) 101.8409 calculate D2E/DX2 analytically ! ! D59 D(22,5,6,1) -72.6034 calculate D2E/DX2 analytically ! ! D60 D(22,5,6,12) 95.4275 calculate D2E/DX2 analytically ! ! D61 D(4,5,13,14) -179.0062 calculate D2E/DX2 analytically ! ! D62 D(4,5,13,16) -64.1382 calculate D2E/DX2 analytically ! ! D63 D(6,5,13,14) -57.0944 calculate D2E/DX2 analytically ! ! D64 D(6,5,13,16) 57.7736 calculate D2E/DX2 analytically ! ! D65 D(11,5,13,14) 64.9799 calculate D2E/DX2 analytically ! ! D66 D(11,5,13,16) 179.848 calculate D2E/DX2 analytically ! ! D67 D(4,5,22,10) 16.1742 calculate D2E/DX2 analytically ! ! D68 D(6,5,22,10) 139.6126 calculate D2E/DX2 analytically ! ! D69 D(4,10,22,5) -22.4069 calculate D2E/DX2 analytically ! ! D70 D(4,10,22,11) -51.6523 calculate D2E/DX2 analytically ! ! D71 D(4,10,22,13) 30.6308 calculate D2E/DX2 analytically ! ! D72 D(5,13,14,15) 109.5912 calculate D2E/DX2 analytically ! ! D73 D(16,13,14,15) -3.8356 calculate D2E/DX2 analytically ! ! D74 D(22,13,14,15) -164.7656 calculate D2E/DX2 analytically ! ! D75 D(5,13,16,2) -0.0462 calculate D2E/DX2 analytically ! ! D76 D(5,13,16,19) -108.5902 calculate D2E/DX2 analytically ! ! D77 D(5,13,16,23) 96.7743 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) 108.4778 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,19) -0.0662 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,23) -154.7017 calculate D2E/DX2 analytically ! ! D81 D(22,13,16,2) -96.6261 calculate D2E/DX2 analytically ! ! D82 D(22,13,16,19) 154.8298 calculate D2E/DX2 analytically ! ! D83 D(22,13,16,23) 0.1944 calculate D2E/DX2 analytically ! ! D84 D(14,13,22,10) -143.0423 calculate D2E/DX2 analytically ! ! D85 D(14,13,22,11) -78.9618 calculate D2E/DX2 analytically ! ! D86 D(16,13,22,10) 62.4398 calculate D2E/DX2 analytically ! ! D87 D(16,13,22,11) 126.5204 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,17) 122.149 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,18) -110.6881 calculate D2E/DX2 analytically ! ! D90 D(13,14,15,19) 6.0999 calculate D2E/DX2 analytically ! ! D91 D(14,15,19,16) -6.1383 calculate D2E/DX2 analytically ! ! D92 D(17,15,19,16) -122.1972 calculate D2E/DX2 analytically ! ! D93 D(18,15,19,16) 110.6343 calculate D2E/DX2 analytically ! ! D94 D(2,16,19,15) -109.5441 calculate D2E/DX2 analytically ! ! D95 D(13,16,19,15) 3.9404 calculate D2E/DX2 analytically ! ! D96 D(23,16,19,15) 164.6619 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 0.588281 0.713581 1.441414 2 6 0 1.019245 1.367183 0.321201 3 6 0 2.079914 0.773777 -0.572692 4 6 0 2.081823 -0.768031 -0.576201 5 6 0 1.024693 -1.368215 0.317223 6 6 0 0.590963 -0.719744 1.439099 7 1 0 0.072766 1.235908 2.242331 8 1 0 0.861323 2.439571 0.206269 9 1 0 1.994696 1.160504 -1.605262 10 1 0 1.995125 -1.150261 -1.610338 11 1 0 0.869991 -2.440560 0.198226 12 1 0 0.077501 -1.246490 2.238442 13 6 0 -0.639506 -0.686319 -0.974855 14 8 0 -1.745316 -1.165254 -0.240591 15 6 0 -2.414891 -0.001607 0.318684 16 6 0 -0.639757 0.689361 -0.972000 17 1 0 -3.453530 -0.001542 -0.034750 18 1 0 -2.269817 -0.003497 1.406770 19 8 0 -1.746834 1.164585 -0.236873 20 1 0 3.067275 -1.132210 -0.211775 21 1 0 3.063560 1.138739 -0.204240 22 1 0 -0.241981 -1.433984 -1.630560 23 1 0 -0.244305 1.439252 -1.626642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366676 0.000000 3 C 2.507033 1.508706 0.000000 4 C 2.914895 2.548243 1.541813 0.000000 5 C 2.405854 2.735406 2.548248 1.508626 0.000000 6 C 1.433329 2.405906 2.914598 2.507275 1.366471 7 H 1.086301 2.145646 3.488060 3.999525 3.375450 8 H 2.139901 1.090030 2.206040 3.520027 3.812904 9 H 3.385259 2.169212 1.105903 2.187648 3.321336 10 H 3.842695 3.319745 2.187652 1.105918 2.169040 11 H 3.401982 3.812651 3.519970 2.205817 1.089962 12 H 2.176701 3.375497 3.999201 3.488330 2.145477 13 C 3.050498 2.940763 3.112693 2.751587 2.214499 14 O 3.435817 3.790995 4.301455 3.862307 2.832896 15 C 3.284975 3.696875 4.647477 4.648512 3.701129 16 C 2.707994 2.210000 2.750124 3.112498 2.943826 17 H 4.361960 4.691037 5.613333 5.614339 4.695334 18 H 2.946884 3.724937 4.841754 4.842877 3.728722 19 O 2.910810 2.829079 3.861283 4.302181 3.795189 20 H 3.505052 3.274974 2.176678 1.112002 2.123129 21 H 3.002656 2.123087 1.111986 2.176680 3.273182 22 H 3.839062 3.639588 3.374091 2.637277 2.324360 23 H 3.260792 2.322896 2.637359 3.374373 3.642916 6 7 8 9 10 6 C 0.000000 7 H 2.176760 0.000000 8 H 3.402093 2.493226 0.000000 9 H 3.843687 4.301566 2.490420 0.000000 10 H 3.384683 4.922634 4.180007 2.310771 0.000000 11 H 2.139820 4.281396 4.880145 4.181530 2.490322 12 H 1.086303 2.482406 4.281489 4.923750 4.301122 13 C 2.709676 3.814784 3.663158 3.278290 2.749611 14 O 2.911707 3.903319 4.470908 4.610766 3.983382 15 C 3.287280 3.379393 4.087244 4.949397 4.948613 16 C 3.051827 3.337413 2.589362 2.750153 3.276322 17 H 4.364169 4.376202 4.963374 5.787921 5.787044 18 H 2.949257 2.778845 4.148954 5.349141 5.348620 19 O 3.438731 3.076115 2.936741 3.983912 4.609466 20 H 3.004602 4.538469 4.218839 2.889424 1.762331 21 H 3.502607 3.865230 2.590469 1.762330 2.891053 22 H 3.259868 4.714517 4.426697 3.425600 2.255117 23 H 3.841576 3.887266 2.362756 2.256387 3.423579 11 12 13 14 15 11 H 0.000000 12 H 2.493256 0.000000 13 C 2.594622 3.339636 0.000000 14 O 2.942583 3.078127 1.411148 0.000000 15 C 4.093098 3.383374 2.300884 1.454370 0.000000 16 C 3.666766 3.816925 1.375683 2.279653 2.300957 17 H 4.969499 4.380123 3.044905 2.077159 1.097127 18 H 4.154305 2.783274 2.965855 2.082926 1.097716 19 O 4.475953 3.907514 2.279614 2.329842 1.454286 20 H 2.589969 3.867218 3.810687 4.812791 5.622615 21 H 4.217239 4.535699 4.199688 5.332447 5.620255 22 H 2.365192 3.886695 1.070971 2.065005 3.251583 23 H 4.429982 4.717589 2.258110 3.310230 3.251432 16 17 18 19 20 16 C 0.000000 17 H 3.045177 0.000000 18 H 2.965754 1.865251 0.000000 19 O 1.411336 2.076901 2.083144 0.000000 20 H 4.199780 6.620472 5.690187 5.333999 0.000000 21 H 3.808668 6.618265 5.687264 4.810574 2.270965 22 H 2.258433 3.861677 3.922217 3.310515 3.613197 23 H 1.071109 3.861235 3.922475 2.065065 4.425023 21 22 23 21 H 0.000000 22 H 4.424917 0.000000 23 H 3.613240 2.873240 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.588281 0.713581 1.441414 2 6 0 1.019245 1.367183 0.321201 3 6 0 2.079914 0.773777 -0.572692 4 6 0 2.081823 -0.768031 -0.576201 5 6 0 1.024693 -1.368215 0.317223 6 6 0 0.590963 -0.719744 1.439099 7 1 0 0.072766 1.235908 2.242331 8 1 0 0.861323 2.439571 0.206269 9 1 0 1.994696 1.160504 -1.605262 10 1 0 1.995125 -1.150261 -1.610338 11 1 0 0.869991 -2.440560 0.198226 12 1 0 0.077501 -1.246490 2.238442 13 6 0 -0.639506 -0.686319 -0.974855 14 8 0 -1.745316 -1.165254 -0.240591 15 6 0 -2.414891 -0.001607 0.318684 16 6 0 -0.639757 0.689361 -0.972000 17 1 0 -3.453530 -0.001542 -0.034750 18 1 0 -2.269817 -0.003497 1.406770 19 8 0 -1.746834 1.164585 -0.236873 20 1 0 3.067275 -1.132210 -0.211775 21 1 0 3.063560 1.138739 -0.204240 22 1 0 -0.241981 -1.433984 -1.630560 23 1 0 -0.244305 1.439252 -1.626642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9494766 1.0774991 0.9882168 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9306584578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944450637837E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=7.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.45D-04 Max=2.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.87D-05 Max=4.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.92D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.81D-06 Max=2.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.18D-07 Max=4.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=9.02D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=8.76D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=8.88D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16786 -1.08715 -1.05808 -0.96560 -0.95415 Alpha occ. eigenvalues -- -0.94954 -0.87077 -0.80309 -0.79152 -0.76374 Alpha occ. eigenvalues -- -0.65933 -0.63362 -0.62303 -0.60007 -0.58285 Alpha occ. eigenvalues -- -0.56842 -0.55559 -0.53083 -0.50681 -0.49862 Alpha occ. eigenvalues -- -0.49223 -0.48460 -0.46340 -0.46267 -0.44442 Alpha occ. eigenvalues -- -0.43093 -0.42317 -0.39051 -0.31221 -0.30079 Alpha virt. eigenvalues -- 0.01799 0.02524 0.06097 0.08293 0.08679 Alpha virt. eigenvalues -- 0.11185 0.14359 0.14854 0.16304 0.17195 Alpha virt. eigenvalues -- 0.17233 0.18286 0.18431 0.18886 0.19166 Alpha virt. eigenvalues -- 0.20495 0.20849 0.20917 0.21242 0.21749 Alpha virt. eigenvalues -- 0.22051 0.22661 0.23058 0.23495 0.24087 Alpha virt. eigenvalues -- 0.24169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.105631 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.262543 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.262333 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.106360 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170438 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866598 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870961 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870969 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866601 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856807 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.003132 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.420660 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.787431 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.002901 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.872698 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873633 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.420975 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857325 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857286 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.818376 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.818418 Mulliken charges: 1 1 C -0.171162 2 C -0.105631 3 C -0.262543 4 C -0.262333 5 C -0.106360 6 C -0.170438 7 H 0.143238 8 H 0.133402 9 H 0.129039 10 H 0.129031 11 H 0.133399 12 H 0.143193 13 C -0.003132 14 O -0.420660 15 C 0.212569 16 C -0.002901 17 H 0.127302 18 H 0.126367 19 O -0.420975 20 H 0.142675 21 H 0.142714 22 H 0.181624 23 H 0.181582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027925 2 C 0.027772 3 C 0.009210 4 C 0.009373 5 C 0.027039 6 C -0.027244 13 C 0.178492 14 O -0.420660 15 C 0.466239 16 C 0.178680 19 O -0.420975 APT charges: 1 1 C -0.171162 2 C -0.105631 3 C -0.262543 4 C -0.262333 5 C -0.106360 6 C -0.170438 7 H 0.143238 8 H 0.133402 9 H 0.129039 10 H 0.129031 11 H 0.133399 12 H 0.143193 13 C -0.003132 14 O -0.420660 15 C 0.212569 16 C -0.002901 17 H 0.127302 18 H 0.126367 19 O -0.420975 20 H 0.142675 21 H 0.142714 22 H 0.181624 23 H 0.181582 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027925 2 C 0.027772 3 C 0.009210 4 C 0.009373 5 C 0.027039 6 C -0.027244 13 C 0.178492 14 O -0.420660 15 C 0.466239 16 C 0.178680 19 O -0.420975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1312 Y= 0.0025 Z= -0.8236 Tot= 1.3993 N-N= 3.819306584578D+02 E-N=-6.875920418073D+02 KE=-3.753694962680D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.902 -0.014 81.593 -8.841 0.053 64.210 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 0.000003965 0.000064222 -0.000009554 2 6 0.014970407 0.006124948 0.011702454 3 6 -0.000005646 -0.000035806 0.000012181 4 6 0.000006099 0.000030761 0.000028622 5 6 0.014897568 -0.006114389 0.011505875 6 6 -0.000002091 -0.000026577 0.000008115 7 1 0.000023086 -0.000015071 -0.000017445 8 1 -0.000000666 -0.000017988 0.000005141 9 1 -0.000008205 -0.000000776 -0.000006334 10 1 -0.000004723 -0.000002575 -0.000008272 11 1 -0.000011853 0.000013964 0.000005554 12 1 0.000008757 0.000009194 -0.000009723 13 6 -0.014898151 0.006071328 -0.011532501 14 8 0.000001274 0.000007263 -0.000019389 15 6 0.000036549 -0.000000315 -0.000017170 16 6 -0.014958444 -0.006107484 -0.011688588 17 1 -0.000018704 -0.000010392 0.000011123 18 1 -0.000018939 0.000009607 0.000004096 19 8 -0.000009248 0.000001918 0.000008264 20 1 -0.000006309 0.000001814 0.000005886 21 1 0.000001865 0.000001436 0.000008346 22 1 0.000002672 -0.000011166 0.000002593 23 1 -0.000009262 0.000006087 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.014970407 RMS 0.004784928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019183363 RMS 0.001844002 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02269 0.00084 0.00261 0.00446 0.00502 Eigenvalues --- 0.00618 0.00875 0.00947 0.01119 0.01420 Eigenvalues --- 0.01487 0.01704 0.01809 0.02218 0.02321 Eigenvalues --- 0.02508 0.02567 0.02720 0.02975 0.03079 Eigenvalues --- 0.03468 0.04061 0.04447 0.04794 0.05082 Eigenvalues --- 0.05232 0.05586 0.05745 0.06789 0.06894 Eigenvalues --- 0.07167 0.07804 0.08521 0.08902 0.09896 Eigenvalues --- 0.10213 0.10409 0.10476 0.12763 0.19024 Eigenvalues --- 0.21274 0.22232 0.22774 0.23877 0.24069 Eigenvalues --- 0.24679 0.25117 0.25178 0.26310 0.26712 Eigenvalues --- 0.26862 0.27495 0.28129 0.28608 0.30773 Eigenvalues --- 0.32243 0.32388 0.35496 0.36741 0.42121 Eigenvalues --- 0.54029 0.54204 0.61127 Eigenvectors required to have negative eigenvalues: R6 R15 D80 D82 D77 1 -0.54959 -0.43962 0.19796 -0.19106 0.17435 R16 D96 D81 D74 A56 1 -0.16004 -0.14661 -0.14606 0.14046 -0.13362 RFO step: Lambda0=1.136720073D-02 Lambda=-4.06180313D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.02557335 RMS(Int)= 0.00155044 Iteration 2 RMS(Cart)= 0.00126744 RMS(Int)= 0.00088179 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00088178 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58264 0.00040 0.00000 0.02855 0.02896 2.61160 R2 2.70860 0.00112 0.00000 -0.03453 -0.03411 2.67449 R3 2.05281 -0.00003 0.00000 -0.00070 -0.00070 2.05211 R4 2.85104 0.00032 0.00000 0.00372 0.00386 2.85490 R5 2.05986 -0.00002 0.00000 -0.00067 -0.00067 2.05919 R6 4.17629 0.01918 0.00000 -0.14077 -0.14066 4.03563 R7 2.91360 0.00064 0.00000 0.00177 0.00229 2.91589 R8 2.08985 0.00001 0.00000 -0.00084 -0.00084 2.08901 R9 2.10135 0.00000 0.00000 -0.00140 -0.00140 2.09995 R10 2.85089 -0.00048 0.00000 0.00386 0.00339 2.85428 R11 2.08988 0.00042 0.00000 -0.00020 -0.00025 2.08963 R12 2.10138 0.00000 0.00000 -0.00169 -0.00169 2.09969 R13 2.58226 0.00060 0.00000 0.02854 0.02851 2.61077 R14 2.05973 -0.00089 0.00000 -0.00135 -0.00150 2.05823 R15 4.18480 0.01156 0.00000 -0.15178 -0.15342 4.03138 R16 4.39240 0.00460 0.00000 0.00763 0.00761 4.40002 R17 2.05281 -0.00002 0.00000 -0.00049 -0.00049 2.05232 R18 4.26155 0.00138 0.00000 0.08160 0.08231 4.34386 R19 4.46957 0.00237 0.00000 0.01175 0.01222 4.48179 R20 2.66668 0.00019 0.00000 0.00134 0.00162 2.66830 R21 2.59966 -0.00139 0.00000 0.03074 0.03064 2.63030 R22 2.02384 -0.00030 0.00000 0.00120 0.00179 2.02563 R23 2.74836 -0.00025 0.00000 -0.00219 -0.00286 2.74550 R24 2.07327 0.00001 0.00000 0.00012 0.00012 2.07339 R25 2.07438 0.00000 0.00000 0.00032 0.00032 2.07470 R26 2.74820 -0.00032 0.00000 -0.00241 -0.00308 2.74513 R27 2.66704 0.00005 0.00000 0.00109 0.00137 2.66841 R28 2.02410 0.00000 0.00000 0.00407 0.00407 2.02817 A1 2.06727 0.00016 0.00000 -0.00893 -0.00943 2.05784 A2 2.12236 -0.00007 0.00000 -0.00860 -0.00837 2.11399 A3 2.07477 -0.00004 0.00000 0.01726 0.01750 2.09227 A4 2.11675 -0.00050 0.00000 -0.02188 -0.02432 2.09243 A5 2.10742 0.00033 0.00000 -0.00915 -0.01019 2.09723 A6 1.66718 0.00061 0.00000 0.04506 0.04589 1.71307 A7 2.01124 0.00021 0.00000 0.00403 0.00349 2.01473 A8 1.63125 -0.00061 0.00000 0.02892 0.02932 1.66057 A9 1.70246 -0.00017 0.00000 0.00693 0.00672 1.70918 A10 1.97745 0.00026 0.00000 -0.00998 -0.01106 1.96639 A11 1.94066 -0.00021 0.00000 0.00045 0.00062 1.94128 A12 1.87180 0.00004 0.00000 0.00460 0.00507 1.87688 A13 1.92587 0.00013 0.00000 0.00246 0.00308 1.92896 A14 1.90484 -0.00029 0.00000 0.00117 0.00118 1.90602 A15 1.83668 0.00004 0.00000 0.00231 0.00213 1.83882 A16 1.97754 0.00053 0.00000 -0.00982 -0.01007 1.96747 A17 1.92586 0.00043 0.00000 0.00255 0.00277 1.92864 A18 1.90482 -0.00038 0.00000 0.00155 0.00161 1.90643 A19 1.94050 -0.00069 0.00000 -0.00189 -0.00203 1.93846 A20 1.87194 -0.00016 0.00000 0.00521 0.00513 1.87707 A21 1.83665 0.00022 0.00000 0.00358 0.00374 1.84038 A22 2.11744 -0.00051 0.00000 -0.02048 -0.02250 2.09494 A23 2.01109 0.00032 0.00000 0.00375 0.00297 2.01406 A24 1.62939 -0.00023 0.00000 0.02784 0.02805 1.65744 A25 1.46747 0.00014 0.00000 0.02214 0.02241 1.48988 A26 2.10769 0.00041 0.00000 -0.00789 -0.00841 2.09928 A27 1.66530 0.00084 0.00000 0.04443 0.04559 1.71089 A28 2.12756 0.00006 0.00000 0.05027 0.05027 2.17783 A29 1.70377 -0.00138 0.00000 0.00193 0.00123 1.70500 A30 2.06744 0.00031 0.00000 -0.00855 -0.00950 2.05794 A31 2.07467 -0.00013 0.00000 0.01712 0.01755 2.09223 A32 2.12239 -0.00016 0.00000 -0.00903 -0.00855 2.11384 A33 1.70080 0.00136 0.00000 -0.00600 -0.00624 1.69456 A34 1.75259 0.00054 0.00000 0.02421 0.02402 1.77661 A35 1.88268 0.00147 0.00000 0.00415 0.00427 1.88694 A36 1.91577 -0.00033 0.00000 -0.00750 -0.00791 1.90786 A37 1.95250 0.00014 0.00000 -0.00561 -0.00880 1.94370 A38 2.34543 0.00064 0.00000 -0.02927 -0.03259 2.31285 A39 1.86431 0.00029 0.00000 0.00482 0.00532 1.86962 A40 1.88811 0.00027 0.00000 -0.00098 -0.00088 1.88723 A41 1.89542 -0.00011 0.00000 0.00075 0.00097 1.89639 A42 1.85794 -0.00032 0.00000 0.00069 -0.00002 1.85792 A43 2.03134 -0.00002 0.00000 -0.00065 -0.00066 2.03068 A44 1.88785 0.00014 0.00000 -0.00089 -0.00084 1.88701 A45 1.89582 0.00002 0.00000 0.00119 0.00146 1.89728 A46 1.88366 -0.00283 0.00000 -0.00111 -0.00181 1.88185 A47 1.75257 0.00141 0.00000 0.02373 0.02399 1.77657 A48 1.43615 0.00107 0.00000 0.10132 0.10380 1.53995 A49 1.91553 0.00046 0.00000 -0.00609 -0.00658 1.90894 A50 2.34447 0.00015 0.00000 -0.03876 -0.04291 2.30156 A51 1.95219 -0.00033 0.00000 -0.00732 -0.01260 1.93959 A52 1.86430 -0.00007 0.00000 0.00409 0.00461 1.86891 A53 0.98642 -0.00104 0.00000 -0.01043 -0.01069 0.97573 A54 1.13760 -0.00106 0.00000 -0.00948 -0.01018 1.12742 A55 1.84928 0.00208 0.00000 -0.05487 -0.05589 1.79338 A56 1.56901 0.00304 0.00000 -0.07944 -0.07986 1.48915 D1 -0.54416 0.00044 0.00000 -0.08632 -0.08584 -0.63000 D2 2.94015 0.00027 0.00000 0.00671 0.00625 2.94640 D3 1.15677 0.00001 0.00000 -0.02779 -0.02808 1.12869 D4 2.80687 0.00024 0.00000 -0.08689 -0.08631 2.72056 D5 0.00799 0.00007 0.00000 0.00614 0.00578 0.01378 D6 -1.77538 -0.00019 0.00000 -0.02836 -0.02855 -1.80394 D7 0.00039 -0.00007 0.00000 -0.00080 -0.00072 -0.00033 D8 -2.93812 -0.00017 0.00000 0.00280 0.00299 -2.93513 D9 2.93836 0.00013 0.00000 -0.00330 -0.00337 2.93499 D10 -0.00015 0.00002 0.00000 0.00029 0.00034 0.00019 D11 0.51955 -0.00028 0.00000 0.08589 0.08530 0.60484 D12 2.70045 -0.00007 0.00000 0.08181 0.08140 2.78185 D13 -1.58350 -0.00010 0.00000 0.08741 0.08717 -1.49633 D14 -2.94701 -0.00009 0.00000 -0.00443 -0.00485 -2.95186 D15 -0.76611 0.00012 0.00000 -0.00851 -0.00875 -0.77486 D16 1.23312 0.00009 0.00000 -0.00291 -0.00298 1.23015 D17 -1.20140 -0.00054 0.00000 0.01803 0.01779 -1.18361 D18 0.97951 -0.00034 0.00000 0.01395 0.01389 0.99340 D19 2.97874 -0.00037 0.00000 0.01955 0.01966 2.99840 D20 -1.00699 0.00051 0.00000 0.01408 0.01432 -0.99267 D21 0.99790 0.00065 0.00000 0.01743 0.01705 1.01496 D22 2.93376 0.00037 0.00000 0.02288 0.02239 2.95616 D23 1.12059 0.00000 0.00000 0.00222 0.00241 1.12300 D24 3.12548 0.00013 0.00000 0.00556 0.00515 3.13063 D25 -1.22184 -0.00015 0.00000 0.01102 0.01049 -1.21136 D26 -3.13747 0.00008 0.00000 0.01236 0.01253 -3.12494 D27 -1.13257 0.00021 0.00000 0.01570 0.01526 -1.11731 D28 0.80329 -0.00007 0.00000 0.02115 0.02060 0.82389 D29 -0.00220 -0.00008 0.00000 -0.00693 -0.00706 -0.00926 D30 2.18650 -0.00025 0.00000 -0.01489 -0.01518 2.17132 D31 -2.08662 0.00004 0.00000 -0.00828 -0.00819 -2.09481 D32 -2.19105 -0.00010 0.00000 -0.00187 -0.00194 -2.19299 D33 -0.00235 -0.00027 0.00000 -0.00984 -0.01006 -0.01241 D34 2.00771 0.00002 0.00000 -0.00323 -0.00307 2.00464 D35 2.08201 -0.00005 0.00000 -0.00670 -0.00692 2.07509 D36 -2.01247 -0.00023 0.00000 -0.01466 -0.01504 -2.02752 D37 -0.00241 0.00006 0.00000 -0.00805 -0.00805 -0.01047 D38 -0.51588 0.00042 0.00000 -0.07506 -0.07445 -0.59033 D39 2.94794 -0.00041 0.00000 0.00797 0.00813 2.95606 D40 1.20179 0.00119 0.00000 -0.00833 -0.00760 1.19420 D41 1.64786 0.00044 0.00000 -0.00563 -0.00606 1.64180 D42 -2.69671 -0.00002 0.00000 -0.06936 -0.06884 -2.76554 D43 0.76711 -0.00085 0.00000 0.01366 0.01374 0.78085 D44 -0.97904 0.00075 0.00000 -0.00263 -0.00198 -0.98102 D45 -0.53296 0.00001 0.00000 0.00007 -0.00045 -0.53341 D46 1.58729 0.00017 0.00000 -0.07560 -0.07515 1.51214 D47 -1.23208 -0.00066 0.00000 0.00743 0.00743 -1.22465 D48 -2.97822 0.00093 0.00000 -0.00886 -0.00829 -2.98651 D49 -2.53215 0.00019 0.00000 -0.00617 -0.00676 -2.53891 D50 -1.65645 0.00006 0.00000 0.00244 0.00318 -1.65327 D51 0.55310 0.00056 0.00000 -0.00989 -0.00939 0.54371 D52 2.57416 0.00016 0.00000 -0.00267 -0.00223 2.57193 D53 0.54244 -0.00035 0.00000 0.08377 0.08323 0.62567 D54 -2.80806 -0.00024 0.00000 0.08325 0.08265 -2.72541 D55 -2.93904 0.00049 0.00000 -0.00188 -0.00151 -2.94055 D56 -0.00635 0.00061 0.00000 -0.00241 -0.00210 -0.00844 D57 -1.15523 -0.00052 0.00000 0.02659 0.02661 -1.12862 D58 1.77746 -0.00040 0.00000 0.02606 0.02603 1.80349 D59 -1.26717 -0.00019 0.00000 0.02957 0.03010 -1.23707 D60 1.66552 -0.00008 0.00000 0.02904 0.02951 1.69504 D61 -3.12425 -0.00017 0.00000 -0.00016 -0.00060 -3.12485 D62 -1.11942 0.00023 0.00000 0.00365 0.00296 -1.11646 D63 -0.99648 -0.00061 0.00000 -0.01109 -0.01121 -1.00769 D64 1.00834 -0.00021 0.00000 -0.00727 -0.00765 1.00069 D65 1.13411 -0.00027 0.00000 -0.00917 -0.00902 1.12509 D66 3.13894 0.00013 0.00000 -0.00536 -0.00546 3.13348 D67 0.28229 0.00024 0.00000 -0.00340 -0.00304 0.27925 D68 2.43670 -0.00027 0.00000 0.00118 0.00173 2.43842 D69 -0.39107 -0.00027 0.00000 0.00362 0.00327 -0.38780 D70 -0.90150 0.00011 0.00000 0.00276 0.00215 -0.89935 D71 0.53461 0.00220 0.00000 -0.06469 -0.06459 0.47002 D72 1.91273 0.00155 0.00000 -0.00481 -0.00517 1.90756 D73 -0.06694 -0.00024 0.00000 -0.01820 -0.01843 -0.08537 D74 -2.87570 -0.00140 0.00000 0.08481 0.08571 -2.78999 D75 -0.00081 -0.00022 0.00000 -0.00397 -0.00371 -0.00451 D76 -1.89526 -0.00069 0.00000 -0.02812 -0.02756 -1.92281 D77 1.68903 -0.00147 0.00000 0.12630 0.12441 1.81344 D78 1.89329 0.00098 0.00000 0.02263 0.02254 1.91584 D79 -0.00116 0.00051 0.00000 -0.00151 -0.00131 -0.00247 D80 -2.70005 -0.00028 0.00000 0.15290 0.15065 -2.54940 D81 -1.68644 0.00228 0.00000 -0.10462 -0.10346 -1.78991 D82 2.70229 0.00181 0.00000 -0.12876 -0.12731 2.57498 D83 0.00339 0.00103 0.00000 0.02566 0.02465 0.02804 D84 -2.49656 0.00070 0.00000 -0.02487 -0.02603 -2.52259 D85 -1.37814 0.00026 0.00000 -0.05240 -0.05146 -1.42960 D86 1.08978 -0.00055 0.00000 0.10478 0.10186 1.19164 D87 2.20820 -0.00099 0.00000 0.07725 0.07643 2.28463 D88 2.13190 0.00000 0.00000 0.02934 0.02932 2.16123 D89 -1.93187 0.00008 0.00000 0.02837 0.02856 -1.90331 D90 0.10646 -0.00013 0.00000 0.03049 0.03074 0.13720 D91 -0.10713 0.00045 0.00000 -0.03133 -0.03146 -0.13859 D92 -2.13274 0.00023 0.00000 -0.03011 -0.03002 -2.16276 D93 1.93093 0.00016 0.00000 -0.02949 -0.02961 1.90133 D94 -1.91190 0.00177 0.00000 0.01282 0.01361 -1.89830 D95 0.06877 -0.00057 0.00000 0.02059 0.02051 0.08928 D96 2.87389 0.00011 0.00000 -0.10555 -0.10671 2.76718 Item Value Threshold Converged? Maximum Force 0.019183 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.114974 0.001800 NO RMS Displacement 0.026052 0.001200 NO Predicted change in Energy= 4.553698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603041 0.703666 1.456910 2 6 0 0.982756 1.354233 0.298245 3 6 0 2.079380 0.775843 -0.565030 4 6 0 2.077514 -0.767152 -0.574192 5 6 0 0.988218 -1.354542 0.291705 6 6 0 0.606169 -0.711604 1.453330 7 1 0 0.131002 1.241524 2.273692 8 1 0 0.822787 2.427167 0.195201 9 1 0 2.026345 1.169562 -1.596636 10 1 0 2.010686 -1.148231 -1.610083 11 1 0 0.828923 -2.426115 0.179243 12 1 0 0.136304 -1.255683 2.267389 13 6 0 -0.613335 -0.695602 -0.954029 14 8 0 -1.741454 -1.163243 -0.245215 15 6 0 -2.409838 0.000685 0.310957 16 6 0 -0.615470 0.696292 -0.956118 17 1 0 -3.449346 -0.002332 -0.040094 18 1 0 -2.262950 0.003494 1.398967 19 8 0 -1.746382 1.164052 -0.251733 20 1 0 3.050506 -1.136608 -0.185157 21 1 0 3.049369 1.137858 -0.161378 22 1 0 -0.271125 -1.420547 -1.665613 23 1 0 -0.291880 1.412032 -1.687484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382001 0.000000 3 C 2.504601 1.510749 0.000000 4 C 2.909081 2.541636 1.543023 0.000000 5 C 2.396307 2.708788 2.542276 1.510420 0.000000 6 C 1.415278 2.396606 2.908028 2.505751 1.381559 7 H 1.085931 2.154201 3.474389 3.991759 3.376782 8 H 2.147243 1.089677 2.209943 3.517098 3.786555 9 H 3.401029 2.171119 1.105459 2.190633 3.318831 10 H 3.849342 3.310692 2.190643 1.105784 2.169055 11 H 3.388065 3.785347 3.517118 2.208801 1.089170 12 H 2.171122 3.377228 3.990644 3.475851 2.153801 13 C 3.041406 2.884012 3.093087 2.718468 2.133314 14 O 3.446626 3.748914 4.296639 3.853522 2.788546 15 C 3.299217 3.652663 4.639106 4.637822 3.658387 16 C 2.703244 2.135566 2.724242 3.088641 2.887005 17 H 4.377362 4.647394 5.607845 5.605033 4.650865 18 H 2.950847 3.683842 4.828005 4.829791 3.693289 19 O 2.941293 2.790491 3.858150 4.296011 3.757217 20 H 3.474633 3.273156 2.178269 1.111107 2.127892 21 H 2.965114 2.128136 1.111246 2.178068 3.265836 22 H 3.876416 3.623308 3.400042 2.670998 2.328389 23 H 3.345128 2.360330 2.699540 3.406213 3.634525 6 7 8 9 10 6 C 0.000000 7 H 2.171057 0.000000 8 H 3.388464 2.490871 0.000000 9 H 3.854605 4.310098 2.498159 0.000000 10 H 3.398207 4.932328 4.177753 2.317885 0.000000 11 H 2.147665 4.280817 4.853312 4.185267 2.496245 12 H 1.086042 2.497221 4.281192 4.938093 4.308091 13 C 2.698672 3.837276 3.624205 3.295405 2.742402 14 O 2.932638 3.953971 4.433998 4.632993 3.992698 15 C 3.302828 3.442075 4.043647 4.968391 4.954940 16 C 3.046311 3.359490 2.527854 2.759246 3.275154 17 H 4.379565 4.440685 4.920259 5.812001 5.795680 18 H 2.957391 2.833526 4.104268 5.360168 5.352085 19 O 3.458297 3.147752 2.897558 4.005280 4.615986 20 H 2.973223 4.497217 4.219939 2.891297 1.764023 21 H 3.463671 3.802260 2.597524 1.762825 2.898933 22 H 3.316633 4.771421 4.411822 3.462917 2.298674 23 H 3.896285 3.987332 2.411946 2.332640 3.444234 11 12 13 14 15 11 H 0.000000 12 H 2.491984 0.000000 13 C 2.521724 3.354577 0.000000 14 O 2.895142 3.138104 1.412005 0.000000 15 C 4.049232 3.448033 2.304870 1.452857 0.000000 16 C 3.622809 3.842704 1.391897 2.287158 2.304149 17 H 4.922034 4.444352 3.059225 2.075256 1.097189 18 H 4.117086 2.845365 2.957458 2.082443 1.097885 19 O 4.439283 3.968073 2.288084 2.327310 1.452658 20 H 2.594427 3.810739 3.769534 4.792410 5.599547 21 H 4.212874 4.484852 4.171963 5.315457 5.596357 22 H 2.371659 3.957485 1.071916 2.060486 3.240497 23 H 4.412736 4.789683 2.254642 3.288380 3.235956 16 17 18 19 20 16 C 0.000000 17 H 3.059089 0.000000 18 H 2.956448 1.865065 0.000000 19 O 1.412062 2.074929 2.082918 0.000000 20 H 4.170526 6.599675 5.660574 5.320489 0.000000 21 H 3.775929 6.599094 5.651742 4.796674 2.274590 22 H 2.258974 3.841190 3.922615 3.294783 3.647685 23 H 1.073262 3.831959 3.923681 2.058750 4.463641 21 22 23 21 H 0.000000 22 H 4.453520 0.000000 23 H 3.683492 2.832739 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.608666 0.700038 1.456308 2 6 0 0.982858 1.353574 0.297516 3 6 0 2.075689 0.777663 -0.572201 4 6 0 2.074263 -0.765305 -0.585150 5 6 0 0.989135 -1.355175 0.284288 6 6 0 0.612220 -0.715217 1.449232 7 1 0 0.140212 1.235734 2.276567 8 1 0 0.822083 2.426706 0.197847 9 1 0 2.017798 1.173900 -1.602581 10 1 0 2.002801 -1.143858 -1.621658 11 1 0 0.829660 -2.426519 0.169923 12 1 0 0.146265 -1.261448 2.264097 13 6 0 -0.618323 -0.693692 -0.952461 14 8 0 -1.743031 -1.163439 -0.239631 15 6 0 -2.409220 -0.001098 0.322463 16 6 0 -0.620902 0.698202 -0.951116 17 1 0 -3.450327 -0.003588 -0.023822 18 1 0 -2.257341 -0.000917 1.409792 19 8 0 -1.748716 1.163863 -0.240401 20 1 0 3.049146 -1.135401 -0.201492 21 1 0 3.047408 1.138998 -0.172114 22 1 0 -0.279155 -1.416775 -1.667388 23 1 0 -0.300895 1.415842 -1.682196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9564905 1.0837110 0.9961938 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3992453989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001071 -0.001759 -0.000181 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.590697366039E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 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 -0.002578776 -0.006523026 0.003723392 2 6 0.003450498 0.003469348 -0.002748919 3 6 0.000194797 -0.000370236 -0.000196020 4 6 0.000589994 0.000307712 -0.000254885 5 6 0.003517903 -0.003201152 -0.002440322 6 6 -0.002565266 0.006612039 0.003993974 7 1 0.000310103 -0.000080800 0.000249707 8 1 -0.000001118 0.000168121 -0.000155402 9 1 -0.000090502 -0.000106178 0.000035223 10 1 0.000216083 0.000156014 0.000043301 11 1 0.000263745 -0.000555943 0.000251241 12 1 0.000340622 0.000089171 0.000276575 13 6 -0.001831476 -0.005215443 -0.000255715 14 8 -0.000580046 -0.000372441 0.000048677 15 6 0.000042469 0.000025917 0.000413045 16 6 -0.001273626 0.005362261 -0.001421363 17 1 -0.000001182 -0.000028315 0.000005223 18 1 -0.000001762 0.000024698 0.000007426 19 8 -0.000608774 0.000147953 0.000324659 20 1 0.000142152 0.000044332 -0.000155319 21 1 0.000077296 -0.000011359 -0.000078972 22 1 -0.000321678 -0.000217312 -0.001529262 23 1 0.000708546 0.000274639 -0.000136266 ------------------------------------------------------------------- Cartesian Forces: Max 0.006612039 RMS 0.001935097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005532086 RMS 0.000790061 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04386 0.00084 0.00262 0.00455 0.00506 Eigenvalues --- 0.00647 0.00915 0.00956 0.01134 0.01419 Eigenvalues --- 0.01503 0.01703 0.01829 0.02220 0.02323 Eigenvalues --- 0.02506 0.02567 0.02720 0.02979 0.03081 Eigenvalues --- 0.03478 0.04059 0.04424 0.04780 0.05100 Eigenvalues --- 0.05221 0.05666 0.06057 0.06786 0.06894 Eigenvalues --- 0.07167 0.07803 0.08520 0.08902 0.09880 Eigenvalues --- 0.10205 0.10403 0.10470 0.12751 0.19002 Eigenvalues --- 0.21235 0.22222 0.22769 0.23875 0.24063 Eigenvalues --- 0.24669 0.25117 0.25178 0.26308 0.26709 Eigenvalues --- 0.26859 0.27492 0.28125 0.28602 0.30768 Eigenvalues --- 0.32238 0.32380 0.35476 0.36531 0.42090 Eigenvalues --- 0.54004 0.54182 0.60860 Eigenvectors required to have negative eigenvalues: R6 R15 D82 D80 D77 1 -0.56968 -0.44628 -0.18339 0.18001 0.15934 R16 A56 D74 D96 D81 1 -0.14863 -0.14247 0.14207 -0.14147 -0.14100 RFO step: Lambda0=1.446027334D-06 Lambda=-4.61921315D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00774446 RMS(Int)= 0.00011256 Iteration 2 RMS(Cart)= 0.00009610 RMS(Int)= 0.00006183 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61160 0.00534 0.00000 0.01168 0.01168 2.62328 R2 2.67449 -0.00375 0.00000 -0.01549 -0.01549 2.65899 R3 2.05211 0.00001 0.00000 0.00017 0.00017 2.05228 R4 2.85490 0.00071 0.00000 -0.00036 -0.00032 2.85458 R5 2.05919 0.00018 0.00000 -0.00061 -0.00061 2.05858 R6 4.03563 0.00145 0.00000 0.00336 0.00342 4.03905 R7 2.91589 0.00054 0.00000 -0.00066 -0.00062 2.91527 R8 2.08901 -0.00007 0.00000 0.00028 0.00028 2.08930 R9 2.09995 0.00004 0.00000 0.00006 0.00006 2.10001 R10 2.85428 0.00072 0.00000 -0.00060 -0.00077 2.85352 R11 2.08963 0.00004 0.00000 -0.00040 -0.00046 2.08916 R12 2.09969 0.00006 0.00000 0.00026 0.00026 2.09994 R13 2.61077 0.00553 0.00000 0.01205 0.01206 2.62282 R14 2.05823 0.00039 0.00000 -0.00002 -0.00009 2.05814 R15 4.03138 0.00099 0.00000 0.01113 0.01102 4.04240 R16 4.40002 0.00091 0.00000 0.05725 0.05725 4.45726 R17 2.05232 0.00002 0.00000 0.00006 0.00006 2.05238 R18 4.34386 0.00062 0.00000 0.05350 0.05358 4.39744 R19 4.48179 0.00066 0.00000 0.08063 0.08074 4.56252 R20 2.66830 0.00038 0.00000 -0.00084 -0.00084 2.66746 R21 2.63030 0.00461 0.00000 0.01365 0.01361 2.64392 R22 2.02563 0.00058 0.00000 0.00204 0.00209 2.02772 R23 2.74550 0.00083 0.00000 0.00040 0.00040 2.74590 R24 2.07339 0.00000 0.00000 -0.00006 -0.00006 2.07332 R25 2.07470 0.00001 0.00000 0.00001 0.00001 2.07471 R26 2.74513 0.00083 0.00000 0.00046 0.00046 2.74559 R27 2.66841 0.00049 0.00000 -0.00039 -0.00039 2.66802 R28 2.02817 0.00049 0.00000 0.00040 0.00040 2.02857 A1 2.05784 0.00025 0.00000 0.00236 0.00233 2.06017 A2 2.11399 0.00005 0.00000 -0.00422 -0.00428 2.10971 A3 2.09227 -0.00021 0.00000 0.00509 0.00505 2.09732 A4 2.09243 -0.00026 0.00000 0.00130 0.00128 2.09371 A5 2.09723 0.00010 0.00000 -0.00090 -0.00090 2.09633 A6 1.71307 -0.00004 0.00000 -0.01056 -0.01054 1.70253 A7 2.01473 0.00024 0.00000 0.00097 0.00098 2.01571 A8 1.66057 0.00007 0.00000 0.00275 0.00274 1.66331 A9 1.70918 -0.00023 0.00000 0.00506 0.00505 1.71423 A10 1.96639 0.00031 0.00000 0.00196 0.00190 1.96829 A11 1.94128 -0.00017 0.00000 -0.00209 -0.00209 1.93919 A12 1.87688 0.00003 0.00000 0.00168 0.00171 1.87858 A13 1.92896 0.00008 0.00000 -0.00142 -0.00140 1.92755 A14 1.90602 -0.00035 0.00000 -0.00011 -0.00010 1.90592 A15 1.83882 0.00006 0.00000 -0.00001 -0.00002 1.83880 A16 1.96747 0.00014 0.00000 0.00098 0.00100 1.96847 A17 1.92864 0.00021 0.00000 -0.00115 -0.00111 1.92753 A18 1.90643 -0.00030 0.00000 -0.00024 -0.00022 1.90620 A19 1.93846 -0.00025 0.00000 0.00027 0.00018 1.93865 A20 1.87707 0.00014 0.00000 0.00174 0.00174 1.87881 A21 1.84038 0.00004 0.00000 -0.00172 -0.00170 1.83869 A22 2.09494 -0.00022 0.00000 -0.00002 0.00002 2.09496 A23 2.01406 0.00016 0.00000 0.00109 0.00100 2.01506 A24 1.65744 0.00012 0.00000 0.00459 0.00457 1.66201 A25 1.48988 0.00003 0.00000 0.00358 0.00355 1.49343 A26 2.09928 0.00013 0.00000 -0.00295 -0.00290 2.09638 A27 1.71089 -0.00007 0.00000 -0.00810 -0.00806 1.70283 A28 2.17783 0.00000 0.00000 -0.01266 -0.01270 2.16513 A29 1.70500 -0.00022 0.00000 0.00867 0.00862 1.71362 A30 2.05794 0.00016 0.00000 0.00242 0.00239 2.06033 A31 2.09223 -0.00021 0.00000 0.00498 0.00493 2.09716 A32 2.11384 0.00012 0.00000 -0.00405 -0.00411 2.10973 A33 1.69456 0.00034 0.00000 0.00409 0.00402 1.69858 A34 1.77661 0.00039 0.00000 0.00428 0.00420 1.78081 A35 1.88694 -0.00020 0.00000 -0.00579 -0.00571 1.88123 A36 1.90786 -0.00032 0.00000 -0.00164 -0.00167 1.90619 A37 1.94370 0.00057 0.00000 0.00181 0.00170 1.94540 A38 2.31285 -0.00021 0.00000 -0.01248 -0.01271 2.30013 A39 1.86962 -0.00011 0.00000 0.00025 0.00022 1.86984 A40 1.88723 -0.00025 0.00000 -0.00117 -0.00116 1.88606 A41 1.89639 -0.00019 0.00000 0.00095 0.00097 1.89735 A42 1.85792 0.00097 0.00000 0.00085 0.00081 1.85872 A43 2.03068 0.00001 0.00000 0.00000 0.00000 2.03068 A44 1.88701 -0.00021 0.00000 -0.00084 -0.00084 1.88618 A45 1.89728 -0.00022 0.00000 0.00029 0.00031 1.89758 A46 1.88185 -0.00060 0.00000 0.00280 0.00272 1.88456 A47 1.77657 0.00056 0.00000 0.00280 0.00281 1.77937 A48 1.53995 0.00007 0.00000 -0.00431 -0.00428 1.53567 A49 1.90894 -0.00047 0.00000 -0.00279 -0.00277 1.90617 A50 2.30156 0.00011 0.00000 -0.00376 -0.00377 2.29779 A51 1.93959 0.00046 0.00000 0.00654 0.00656 1.94614 A52 1.86891 -0.00006 0.00000 0.00082 0.00077 1.86968 A53 0.97573 -0.00010 0.00000 -0.01357 -0.01347 0.96226 A54 1.12742 0.00000 0.00000 -0.01756 -0.01744 1.10999 A55 1.79338 0.00008 0.00000 -0.01648 -0.01669 1.77669 A56 1.48915 -0.00004 0.00000 -0.02566 -0.02572 1.46343 D1 -0.63000 0.00047 0.00000 0.00976 0.00976 -0.62024 D2 2.94640 0.00019 0.00000 0.00594 0.00593 2.95234 D3 1.12869 0.00046 0.00000 0.00687 0.00686 1.13554 D4 2.72056 0.00003 0.00000 -0.00838 -0.00835 2.71222 D5 0.01378 -0.00025 0.00000 -0.01220 -0.01217 0.00161 D6 -1.80394 0.00002 0.00000 -0.01126 -0.01125 -1.81518 D7 -0.00033 -0.00002 0.00000 -0.00002 -0.00001 -0.00034 D8 -2.93513 -0.00042 0.00000 -0.01737 -0.01743 -2.95256 D9 2.93499 0.00045 0.00000 0.01672 0.01680 2.95179 D10 0.00019 0.00004 0.00000 -0.00063 -0.00062 -0.00043 D11 0.60484 -0.00045 0.00000 -0.01263 -0.01262 0.59223 D12 2.78185 -0.00023 0.00000 -0.01465 -0.01466 2.76719 D13 -1.49633 -0.00023 0.00000 -0.01481 -0.01481 -1.51114 D14 -2.95186 -0.00021 0.00000 -0.00944 -0.00942 -2.96129 D15 -0.77486 0.00001 0.00000 -0.01146 -0.01146 -0.78632 D16 1.23015 0.00001 0.00000 -0.01162 -0.01161 1.21853 D17 -1.18361 -0.00039 0.00000 -0.00219 -0.00218 -1.18579 D18 0.99340 -0.00017 0.00000 -0.00421 -0.00422 0.98917 D19 2.99840 -0.00017 0.00000 -0.00437 -0.00437 2.99403 D20 -0.99267 0.00006 0.00000 -0.00602 -0.00604 -0.99871 D21 1.01496 -0.00045 0.00000 -0.00681 -0.00682 1.00814 D22 2.95616 0.00007 0.00000 -0.00089 -0.00090 2.95526 D23 1.12300 -0.00020 0.00000 -0.00610 -0.00614 1.11686 D24 3.13063 -0.00070 0.00000 -0.00688 -0.00692 3.12371 D25 -1.21136 -0.00019 0.00000 -0.00097 -0.00099 -1.21235 D26 -3.12494 0.00002 0.00000 -0.00369 -0.00370 -3.12864 D27 -1.11731 -0.00048 0.00000 -0.00448 -0.00448 -1.12179 D28 0.82389 0.00003 0.00000 0.00144 0.00145 0.82533 D29 -0.00926 0.00004 0.00000 0.00567 0.00567 -0.00359 D30 2.17132 -0.00001 0.00000 0.00587 0.00580 2.17712 D31 -2.09481 -0.00002 0.00000 0.00301 0.00299 -2.09182 D32 -2.19299 -0.00004 0.00000 0.00806 0.00809 -2.18490 D33 -0.01241 -0.00009 0.00000 0.00827 0.00822 -0.00420 D34 2.00464 -0.00010 0.00000 0.00540 0.00541 2.01005 D35 2.07509 0.00005 0.00000 0.00894 0.00896 2.08405 D36 -2.02752 -0.00001 0.00000 0.00915 0.00909 -2.01843 D37 -0.01047 -0.00002 0.00000 0.00628 0.00629 -0.00418 D38 -0.59033 0.00035 0.00000 0.00354 0.00352 -0.58682 D39 2.95606 0.00013 0.00000 0.00904 0.00900 2.96506 D40 1.19420 0.00029 0.00000 -0.00318 -0.00316 1.19103 D41 1.64180 0.00030 0.00000 -0.00934 -0.00941 1.63239 D42 -2.76554 0.00015 0.00000 0.00410 0.00409 -2.76146 D43 0.78085 -0.00007 0.00000 0.00960 0.00957 0.79042 D44 -0.98102 0.00009 0.00000 -0.00262 -0.00259 -0.98361 D45 -0.53341 0.00010 0.00000 -0.00878 -0.00884 -0.54225 D46 1.51214 0.00016 0.00000 0.00501 0.00502 1.51717 D47 -1.22465 -0.00006 0.00000 0.01052 0.01051 -1.21414 D48 -2.98651 0.00010 0.00000 -0.00171 -0.00166 -2.98817 D49 -2.53891 0.00011 0.00000 -0.00787 -0.00790 -2.54681 D50 -1.65327 -0.00020 0.00000 0.00926 0.00934 -1.64393 D51 0.54371 -0.00004 0.00000 0.00989 0.00995 0.55366 D52 2.57193 0.00002 0.00000 0.01111 0.01114 2.58307 D53 0.62567 -0.00036 0.00000 -0.00653 -0.00652 0.61915 D54 -2.72541 0.00001 0.00000 0.01218 0.01216 -2.71324 D55 -2.94055 -0.00013 0.00000 -0.01133 -0.01132 -2.95187 D56 -0.00844 0.00024 0.00000 0.00738 0.00737 -0.00107 D57 -1.12862 -0.00041 0.00000 -0.00698 -0.00698 -1.13560 D58 1.80349 -0.00003 0.00000 0.01172 0.01171 1.81520 D59 -1.23707 -0.00022 0.00000 -0.00148 -0.00146 -1.23853 D60 1.69504 0.00016 0.00000 0.01723 0.01723 1.71227 D61 -3.12485 0.00042 0.00000 0.00130 0.00128 -3.12357 D62 -1.11646 0.00016 0.00000 -0.00079 -0.00087 -1.11733 D63 -1.00769 0.00021 0.00000 0.00076 0.00077 -1.00693 D64 1.00069 -0.00005 0.00000 -0.00133 -0.00138 0.99931 D65 1.12509 0.00027 0.00000 -0.00214 -0.00212 1.12297 D66 3.13348 0.00001 0.00000 -0.00423 -0.00427 3.12921 D67 0.27925 -0.00004 0.00000 0.00328 0.00332 0.28257 D68 2.43842 -0.00029 0.00000 0.00142 0.00150 2.43992 D69 -0.38780 -0.00006 0.00000 -0.00499 -0.00504 -0.39285 D70 -0.89935 -0.00004 0.00000 -0.00187 -0.00199 -0.90135 D71 0.47002 -0.00013 0.00000 -0.02851 -0.02845 0.44157 D72 1.90756 -0.00016 0.00000 -0.01628 -0.01625 1.89130 D73 -0.08537 0.00000 0.00000 -0.01117 -0.01117 -0.09654 D74 -2.78999 -0.00001 0.00000 0.01330 0.01349 -2.77650 D75 -0.00451 -0.00002 0.00000 0.00416 0.00420 -0.00031 D76 -1.92281 -0.00015 0.00000 0.00086 0.00092 -1.92189 D77 1.81344 -0.00046 0.00000 -0.00139 -0.00138 1.81206 D78 1.91584 0.00018 0.00000 0.00550 0.00548 1.92132 D79 -0.00247 0.00005 0.00000 0.00220 0.00220 -0.00026 D80 -2.54940 -0.00026 0.00000 -0.00005 -0.00010 -2.54950 D81 -1.78991 0.00045 0.00000 -0.01995 -0.01988 -1.80978 D82 2.57498 0.00032 0.00000 -0.02326 -0.02316 2.55182 D83 0.02804 0.00001 0.00000 -0.02550 -0.02546 0.00258 D84 -2.52259 -0.00024 0.00000 0.00523 0.00494 -2.51765 D85 -1.42960 -0.00026 0.00000 -0.01733 -0.01724 -1.44684 D86 1.19164 -0.00030 0.00000 0.03199 0.03164 1.22328 D87 2.28463 -0.00032 0.00000 0.00944 0.00946 2.29409 D88 2.16123 0.00018 0.00000 0.01465 0.01466 2.17588 D89 -1.90331 -0.00011 0.00000 0.01450 0.01452 -1.88880 D90 0.13720 0.00006 0.00000 0.01576 0.01579 0.15299 D91 -0.13859 -0.00003 0.00000 -0.01452 -0.01453 -0.15312 D92 -2.16276 -0.00013 0.00000 -0.01318 -0.01318 -2.17594 D93 1.90133 0.00015 0.00000 -0.01281 -0.01282 1.88851 D94 -1.89830 0.00051 0.00000 0.00428 0.00435 -1.89394 D95 0.08928 -0.00008 0.00000 0.00770 0.00769 0.09697 D96 2.76718 0.00011 0.00000 0.00640 0.00643 2.77361 Item Value Threshold Converged? Maximum Force 0.005532 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.047667 0.001800 NO RMS Displacement 0.007752 0.001200 NO Predicted change in Energy=-2.363121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591748 0.701614 1.454437 2 6 0 0.985301 1.356781 0.295594 3 6 0 2.081970 0.774624 -0.564787 4 6 0 2.082021 -0.768063 -0.569401 5 6 0 0.988968 -1.355460 0.291034 6 6 0 0.593908 -0.705461 1.451983 7 1 0 0.126557 1.245236 2.271454 8 1 0 0.831044 2.430510 0.195597 9 1 0 2.026299 1.163834 -1.598124 10 1 0 2.022040 -1.151040 -1.604749 11 1 0 0.837573 -2.429010 0.187309 12 1 0 0.130677 -1.253228 2.267411 13 6 0 -0.617501 -0.699163 -0.959756 14 8 0 -1.748338 -1.165532 -0.255335 15 6 0 -2.406499 -0.002737 0.315747 16 6 0 -0.617619 0.699933 -0.956430 17 1 0 -3.450226 -0.002281 -0.022457 18 1 0 -2.246207 -0.005334 1.401867 19 8 0 -1.748959 1.162837 -0.249947 20 1 0 3.054342 -1.134980 -0.175923 21 1 0 3.052737 1.138945 -0.165011 22 1 0 -0.288656 -1.412436 -1.690837 23 1 0 -0.289960 1.415159 -1.686795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388180 0.000000 3 C 2.510649 1.510578 0.000000 4 C 2.911491 2.542828 1.542694 0.000000 5 C 2.396423 2.712248 2.542507 1.510015 0.000000 6 C 1.407078 2.396511 2.910728 2.510854 1.387939 7 H 1.086022 2.157291 3.476978 3.993453 3.380745 8 H 2.151982 1.089352 2.210194 3.518670 3.790465 9 H 3.404367 2.169580 1.105608 2.189430 3.315391 10 H 3.851841 3.312899 2.189360 1.105538 2.168644 11 H 3.386273 3.790220 3.518159 2.209073 1.089123 12 H 2.166776 3.380916 3.992627 3.477158 2.157123 13 C 3.041839 2.893404 3.100837 2.728469 2.139145 14 O 3.447543 3.760103 4.304791 3.863711 2.797755 15 C 3.283627 3.654176 4.639610 4.638536 3.655088 16 C 2.697193 2.137374 2.728871 3.097233 2.891699 17 H 4.360531 4.649958 5.612743 5.611713 4.651431 18 H 2.925154 3.677206 4.817590 4.816763 3.677384 19 O 2.931989 2.794890 3.863399 4.301957 3.759086 20 H 3.477861 3.272940 2.177915 1.111243 2.128950 21 H 2.978311 2.129296 1.111279 2.177729 3.269431 22 H 3.890638 3.638330 3.416298 2.700546 2.358683 23 H 3.339744 2.357873 2.700969 3.411937 3.636453 6 7 8 9 10 6 C 0.000000 7 H 2.166833 0.000000 8 H 3.386599 2.492059 0.000000 9 H 3.853461 4.311529 2.500108 0.000000 10 H 3.403191 4.935579 4.181772 2.314888 0.000000 11 H 2.151603 4.283607 4.859532 4.184420 2.499527 12 H 1.086073 2.498470 4.284023 4.937401 4.310605 13 C 2.698896 3.843830 3.637029 3.296658 2.754520 14 O 2.934743 3.963798 4.448379 4.634319 4.004607 15 C 3.284402 3.434908 4.051767 4.967241 4.961739 16 C 3.040293 3.357139 2.533908 2.759941 3.288497 17 H 4.361589 4.428510 4.929026 5.816775 5.811108 18 H 2.925568 2.819594 4.105837 5.349880 5.345121 19 O 3.446176 3.143535 2.908938 4.008760 4.627089 20 H 2.981325 4.497445 4.218270 2.892071 1.762795 21 H 3.473088 3.809224 2.595014 1.762955 2.894688 22 H 3.340068 4.789089 4.424997 3.464792 2.327027 23 H 3.889752 3.983728 2.414744 2.331540 3.455061 11 12 13 14 15 11 H 0.000000 12 H 2.491784 0.000000 13 C 2.534830 3.358774 0.000000 14 O 2.911914 3.146845 1.411560 0.000000 15 C 4.053060 3.436565 2.304871 1.453067 0.000000 16 C 3.635382 3.842906 1.399100 2.291292 2.304836 17 H 4.931351 4.430714 3.064067 2.074562 1.097155 18 H 4.105978 2.820635 2.951500 2.083328 1.097888 19 O 4.447775 3.963268 2.291522 2.328376 1.452904 20 H 2.592396 3.812044 3.779783 4.803433 5.598615 21 H 4.214426 4.491948 4.181018 5.326265 5.598019 22 H 2.414383 3.983581 1.073022 2.062110 3.240199 23 H 4.422807 4.788837 2.259696 3.291794 3.240423 16 17 18 19 20 16 C 0.000000 17 H 3.064159 0.000000 18 H 2.951485 1.865039 0.000000 19 O 1.411853 2.074502 2.083355 0.000000 20 H 4.178443 6.604238 5.644585 5.325143 0.000000 21 H 3.780289 6.603881 5.642986 4.802507 2.273952 22 H 2.260458 3.842857 3.921322 3.292519 3.680704 23 H 1.073472 3.842712 3.922312 2.063220 4.468813 21 22 23 21 H 0.000000 22 H 4.472427 0.000000 23 H 3.683170 2.827598 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.599360 0.706124 1.450911 2 6 0 0.989119 1.356639 0.288171 3 6 0 2.081632 0.770021 -0.574464 4 6 0 2.079743 -0.772671 -0.573542 5 6 0 0.989389 -1.355604 0.293328 6 6 0 0.599758 -0.700952 1.453497 7 1 0 0.138098 1.253256 2.267812 8 1 0 0.835804 2.430197 0.184935 9 1 0 2.022339 1.155596 -1.608962 10 1 0 2.015170 -1.159280 -1.607263 11 1 0 0.836245 -2.429327 0.194057 12 1 0 0.139090 -1.245209 2.272718 13 6 0 -0.621221 -0.701769 -0.953420 14 8 0 -1.749829 -1.164186 -0.242845 15 6 0 -2.404265 0.001476 0.326670 16 6 0 -0.619582 0.697329 -0.955113 17 1 0 -3.449327 0.002035 -0.007386 18 1 0 -2.239660 0.002569 1.412148 19 8 0 -1.747528 1.164187 -0.245809 20 1 0 3.053163 -1.139401 -0.182615 21 1 0 3.054434 1.134549 -0.179855 22 1 0 -0.296174 -1.418071 -1.683237 23 1 0 -0.293939 1.409520 -1.689335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546982 1.0822310 0.9948598 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2119593852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002885 0.000722 0.000725 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615673990586E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 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 -0.000253041 -0.000389974 0.001005930 2 6 -0.000195563 0.000198511 -0.001499811 3 6 0.000020941 -0.000007787 0.000168883 4 6 0.000214867 0.000165517 0.000058260 5 6 -0.000366228 -0.000416720 -0.001444325 6 6 -0.000313140 0.000466669 0.001132641 7 1 0.000004923 0.000025716 0.000050587 8 1 0.000004348 -0.000020884 -0.000018207 9 1 -0.000023547 -0.000015674 0.000008356 10 1 0.000030451 0.000005891 -0.000083469 11 1 -0.000036874 -0.000137512 0.000011936 12 1 0.000009819 -0.000023587 0.000041874 13 6 0.000489870 -0.001414088 0.000612441 14 8 -0.000100538 0.000043537 0.000080049 15 6 -0.000028019 -0.000037738 0.000061350 16 6 0.000510223 0.001636990 0.000283191 17 1 -0.000000593 -0.000000853 -0.000001799 18 1 -0.000000407 0.000005019 -0.000012827 19 8 -0.000007244 -0.000066339 -0.000056883 20 1 0.000037909 0.000023198 -0.000019683 21 1 -0.000001036 0.000005870 -0.000026759 22 1 0.000052289 -0.000036119 -0.000265159 23 1 -0.000049412 -0.000009642 -0.000086574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636990 RMS 0.000441408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236215 RMS 0.000170416 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04729 0.00096 0.00263 0.00477 0.00516 Eigenvalues --- 0.00771 0.00916 0.00959 0.01166 0.01418 Eigenvalues --- 0.01543 0.01705 0.01830 0.02230 0.02323 Eigenvalues --- 0.02505 0.02571 0.02731 0.02977 0.03083 Eigenvalues --- 0.03480 0.04058 0.04403 0.04777 0.05100 Eigenvalues --- 0.05216 0.05668 0.06097 0.06787 0.06894 Eigenvalues --- 0.07169 0.07803 0.08520 0.08901 0.09880 Eigenvalues --- 0.10201 0.10401 0.10466 0.12750 0.18970 Eigenvalues --- 0.21205 0.22216 0.22768 0.23873 0.24060 Eigenvalues --- 0.24665 0.25117 0.25178 0.26309 0.26707 Eigenvalues --- 0.26857 0.27491 0.28122 0.28600 0.30764 Eigenvalues --- 0.32233 0.32376 0.35451 0.36458 0.42088 Eigenvalues --- 0.54005 0.54177 0.60617 Eigenvectors required to have negative eigenvalues: R6 R15 D82 D80 A56 1 0.56497 0.43690 0.19570 -0.17476 0.15853 D77 D81 D74 D96 D71 1 -0.15620 0.15362 -0.15115 0.13354 0.12927 RFO step: Lambda0=2.355434267D-05 Lambda=-1.22385306D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124515 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62328 0.00114 0.00000 0.00009 0.00009 2.62337 R2 2.65899 -0.00002 0.00000 0.00200 0.00199 2.66099 R3 2.05228 0.00005 0.00000 -0.00004 -0.00004 2.05225 R4 2.85458 -0.00001 0.00000 -0.00083 -0.00083 2.85375 R5 2.05858 -0.00002 0.00000 -0.00021 -0.00021 2.05837 R6 4.03905 -0.00057 0.00000 0.00882 0.00882 4.04788 R7 2.91527 0.00011 0.00000 -0.00022 -0.00022 2.91505 R8 2.08930 -0.00001 0.00000 0.00012 0.00012 2.08942 R9 2.10001 -0.00001 0.00000 0.00005 0.00005 2.10006 R10 2.85352 0.00026 0.00000 0.00013 0.00012 2.85364 R11 2.08916 0.00005 0.00000 0.00038 0.00038 2.08955 R12 2.09994 0.00002 0.00000 0.00004 0.00004 2.09999 R13 2.62282 0.00124 0.00000 0.00023 0.00023 2.62306 R14 2.05814 0.00014 0.00000 0.00023 0.00022 2.05837 R15 4.04240 -0.00037 0.00000 0.00955 0.00955 4.05195 R16 4.45726 -0.00010 0.00000 -0.00142 -0.00142 4.45584 R17 2.05238 0.00004 0.00000 -0.00006 -0.00006 2.05233 R18 4.39744 -0.00001 0.00000 -0.00272 -0.00272 4.39472 R19 4.56252 -0.00002 0.00000 -0.00378 -0.00378 4.55875 R20 2.66746 0.00005 0.00000 -0.00050 -0.00050 2.66696 R21 2.64392 0.00105 0.00000 -0.00007 -0.00007 2.64385 R22 2.02772 0.00018 0.00000 0.00032 0.00032 2.02804 R23 2.74590 0.00014 0.00000 0.00017 0.00017 2.74607 R24 2.07332 0.00000 0.00000 0.00001 0.00001 2.07333 R25 2.07471 -0.00001 0.00000 -0.00006 -0.00006 2.07465 R26 2.74559 0.00020 0.00000 0.00025 0.00025 2.74584 R27 2.66802 -0.00007 0.00000 -0.00050 -0.00050 2.66752 R28 2.02857 0.00004 0.00000 -0.00037 -0.00037 2.02819 A1 2.06017 -0.00006 0.00000 0.00008 0.00008 2.06025 A2 2.10971 0.00003 0.00000 0.00033 0.00033 2.11005 A3 2.09732 0.00003 0.00000 -0.00053 -0.00053 2.09679 A4 2.09371 -0.00003 0.00000 0.00046 0.00046 2.09417 A5 2.09633 -0.00005 0.00000 0.00036 0.00036 2.09669 A6 1.70253 0.00009 0.00000 0.00022 0.00022 1.70274 A7 2.01571 0.00005 0.00000 0.00041 0.00041 2.01612 A8 1.66331 0.00002 0.00000 -0.00071 -0.00071 1.66260 A9 1.71423 -0.00005 0.00000 -0.00253 -0.00253 1.71170 A10 1.96829 0.00015 0.00000 0.00070 0.00069 1.96899 A11 1.93919 -0.00005 0.00000 -0.00018 -0.00018 1.93901 A12 1.87858 -0.00003 0.00000 -0.00004 -0.00004 1.87855 A13 1.92755 -0.00006 0.00000 -0.00040 -0.00040 1.92716 A14 1.90592 -0.00003 0.00000 0.00006 0.00006 1.90598 A15 1.83880 0.00002 0.00000 -0.00019 -0.00019 1.83861 A16 1.96847 0.00004 0.00000 0.00051 0.00051 1.96898 A17 1.92753 -0.00002 0.00000 -0.00058 -0.00058 1.92695 A18 1.90620 -0.00001 0.00000 -0.00009 -0.00009 1.90612 A19 1.93865 -0.00002 0.00000 0.00009 0.00009 1.93873 A20 1.87881 0.00003 0.00000 0.00009 0.00009 1.87890 A21 1.83869 -0.00001 0.00000 -0.00004 -0.00004 1.83864 A22 2.09496 -0.00006 0.00000 0.00016 0.00016 2.09512 A23 2.01506 0.00008 0.00000 0.00089 0.00089 2.01595 A24 1.66201 -0.00001 0.00000 -0.00079 -0.00079 1.66122 A25 1.49343 -0.00003 0.00000 -0.00063 -0.00063 1.49280 A26 2.09638 -0.00005 0.00000 0.00044 0.00044 2.09682 A27 1.70283 0.00004 0.00000 -0.00145 -0.00145 1.70138 A28 2.16513 0.00010 0.00000 -0.00131 -0.00131 2.16382 A29 1.71362 0.00003 0.00000 -0.00135 -0.00135 1.71227 A30 2.06033 -0.00012 0.00000 0.00015 0.00015 2.06048 A31 2.09716 0.00006 0.00000 -0.00051 -0.00051 2.09665 A32 2.10973 0.00006 0.00000 0.00023 0.00023 2.10996 A33 1.69858 -0.00002 0.00000 -0.00021 -0.00021 1.69836 A34 1.78081 0.00003 0.00000 -0.00170 -0.00170 1.77911 A35 1.88123 0.00000 0.00000 0.00107 0.00106 1.88230 A36 1.90619 -0.00007 0.00000 0.00035 0.00035 1.90654 A37 1.94540 0.00014 0.00000 0.00247 0.00246 1.94786 A38 2.30013 -0.00013 0.00000 0.00061 0.00060 2.30074 A39 1.86984 -0.00004 0.00000 -0.00016 -0.00016 1.86968 A40 1.88606 -0.00006 0.00000 0.00002 0.00002 1.88608 A41 1.89735 -0.00002 0.00000 -0.00007 -0.00006 1.89729 A42 1.85872 0.00019 0.00000 0.00007 0.00007 1.85879 A43 2.03068 0.00000 0.00000 0.00013 0.00013 2.03081 A44 1.88618 -0.00005 0.00000 -0.00005 -0.00005 1.88613 A45 1.89758 -0.00004 0.00000 -0.00011 -0.00011 1.89748 A46 1.88456 -0.00002 0.00000 -0.00182 -0.00182 1.88275 A47 1.77937 0.00007 0.00000 -0.00097 -0.00097 1.77840 A48 1.53567 0.00006 0.00000 -0.00223 -0.00223 1.53344 A49 1.90617 -0.00011 0.00000 -0.00001 -0.00001 1.90616 A50 2.29779 -0.00004 0.00000 0.00175 0.00174 2.29953 A51 1.94614 0.00011 0.00000 0.00115 0.00115 1.94729 A52 1.86968 0.00002 0.00000 0.00000 0.00000 1.86968 A53 0.96226 0.00007 0.00000 0.00062 0.00062 0.96288 A54 1.10999 0.00012 0.00000 0.00116 0.00115 1.11114 A55 1.77669 -0.00008 0.00000 0.00407 0.00407 1.78075 A56 1.46343 -0.00013 0.00000 0.00509 0.00509 1.46852 D1 -0.62024 -0.00005 0.00000 0.00175 0.00175 -0.61850 D2 2.95234 0.00000 0.00000 -0.00162 -0.00162 2.95072 D3 1.13554 0.00002 0.00000 0.00116 0.00115 1.13670 D4 2.71222 -0.00005 0.00000 0.00252 0.00252 2.71474 D5 0.00161 0.00000 0.00000 -0.00084 -0.00084 0.00077 D6 -1.81518 0.00002 0.00000 0.00193 0.00193 -1.81326 D7 -0.00034 0.00002 0.00000 0.00035 0.00035 0.00001 D8 -2.95256 0.00001 0.00000 0.00104 0.00104 -2.95152 D9 2.95179 0.00002 0.00000 -0.00032 -0.00032 2.95147 D10 -0.00043 0.00001 0.00000 0.00037 0.00037 -0.00006 D11 0.59223 0.00008 0.00000 -0.00193 -0.00193 0.59029 D12 2.76719 0.00007 0.00000 -0.00207 -0.00207 2.76512 D13 -1.51114 0.00005 0.00000 -0.00241 -0.00241 -1.51355 D14 -2.96129 0.00001 0.00000 0.00127 0.00127 -2.96001 D15 -0.78632 -0.00001 0.00000 0.00113 0.00113 -0.78519 D16 1.21853 -0.00003 0.00000 0.00079 0.00079 1.21933 D17 -1.18579 -0.00003 0.00000 -0.00186 -0.00186 -1.18765 D18 0.98917 -0.00005 0.00000 -0.00199 -0.00199 0.98718 D19 2.99403 -0.00007 0.00000 -0.00233 -0.00233 2.99170 D20 -0.99871 -0.00006 0.00000 0.00076 0.00076 -0.99796 D21 1.00814 -0.00017 0.00000 -0.00040 -0.00039 1.00774 D22 2.95526 -0.00004 0.00000 0.00026 0.00026 2.95552 D23 1.11686 -0.00007 0.00000 0.00112 0.00112 1.11798 D24 3.12371 -0.00017 0.00000 -0.00003 -0.00003 3.12368 D25 -1.21235 -0.00005 0.00000 0.00063 0.00062 -1.21173 D26 -3.12864 -0.00002 0.00000 0.00095 0.00095 -3.12769 D27 -1.12179 -0.00012 0.00000 -0.00020 -0.00020 -1.12199 D28 0.82533 0.00000 0.00000 0.00045 0.00045 0.82579 D29 -0.00359 0.00002 0.00000 0.00042 0.00042 -0.00317 D30 2.17712 -0.00001 0.00000 0.00047 0.00047 2.17759 D31 -2.09182 -0.00004 0.00000 0.00004 0.00004 -2.09178 D32 -2.18490 0.00002 0.00000 0.00044 0.00044 -2.18446 D33 -0.00420 0.00000 0.00000 0.00049 0.00049 -0.00370 D34 2.01005 -0.00003 0.00000 0.00006 0.00006 2.01011 D35 2.08405 0.00005 0.00000 0.00086 0.00086 2.08491 D36 -2.01843 0.00003 0.00000 0.00091 0.00091 -2.01751 D37 -0.00418 0.00000 0.00000 0.00048 0.00048 -0.00370 D38 -0.58682 -0.00009 0.00000 0.00155 0.00155 -0.58527 D39 2.96506 -0.00002 0.00000 -0.00235 -0.00235 2.96271 D40 1.19103 -0.00006 0.00000 -0.00061 -0.00060 1.19043 D41 1.63239 0.00000 0.00000 -0.00040 -0.00040 1.63199 D42 -2.76146 -0.00007 0.00000 0.00186 0.00186 -2.75960 D43 0.79042 0.00000 0.00000 -0.00204 -0.00204 0.78838 D44 -0.98361 -0.00004 0.00000 -0.00030 -0.00029 -0.98390 D45 -0.54225 0.00002 0.00000 -0.00009 -0.00009 -0.54234 D46 1.51717 -0.00006 0.00000 0.00181 0.00181 1.51898 D47 -1.21414 0.00001 0.00000 -0.00209 -0.00209 -1.21623 D48 -2.98817 -0.00004 0.00000 -0.00034 -0.00034 -2.98851 D49 -2.54681 0.00002 0.00000 -0.00013 -0.00013 -2.54694 D50 -1.64393 -0.00004 0.00000 -0.00007 -0.00007 -1.64400 D51 0.55366 -0.00003 0.00000 0.00023 0.00023 0.55389 D52 2.58307 -0.00001 0.00000 0.00035 0.00035 2.58342 D53 0.61915 0.00001 0.00000 -0.00224 -0.00224 0.61691 D54 -2.71324 0.00002 0.00000 -0.00302 -0.00302 -2.71626 D55 -2.95187 -0.00003 0.00000 0.00194 0.00194 -2.94992 D56 -0.00107 -0.00002 0.00000 0.00116 0.00116 0.00009 D57 -1.13560 0.00002 0.00000 -0.00046 -0.00046 -1.13605 D58 1.81520 0.00003 0.00000 -0.00124 -0.00124 1.81396 D59 -1.23853 0.00002 0.00000 -0.00042 -0.00042 -1.23894 D60 1.71227 0.00003 0.00000 -0.00120 -0.00120 1.71107 D61 -3.12357 0.00019 0.00000 0.00160 0.00160 -3.12197 D62 -1.11733 0.00013 0.00000 0.00163 0.00163 -1.11571 D63 -1.00693 0.00014 0.00000 0.00132 0.00132 -1.00560 D64 0.99931 0.00007 0.00000 0.00135 0.00135 1.00066 D65 1.12297 0.00010 0.00000 0.00108 0.00108 1.12406 D66 3.12921 0.00004 0.00000 0.00111 0.00111 3.13032 D67 0.28257 -0.00001 0.00000 0.00014 0.00014 0.28271 D68 2.43992 -0.00007 0.00000 -0.00060 -0.00060 2.43932 D69 -0.39285 -0.00001 0.00000 -0.00011 -0.00011 -0.39296 D70 -0.90135 -0.00001 0.00000 -0.00006 -0.00006 -0.90141 D71 0.44157 -0.00007 0.00000 0.00398 0.00398 0.44555 D72 1.89130 -0.00001 0.00000 0.00183 0.00183 1.89313 D73 -0.09654 0.00001 0.00000 0.00130 0.00130 -0.09524 D74 -2.77650 0.00013 0.00000 -0.00430 -0.00431 -2.78081 D75 -0.00031 -0.00001 0.00000 -0.00131 -0.00131 -0.00161 D76 -1.92189 -0.00002 0.00000 0.00072 0.00071 -1.92118 D77 1.81206 0.00004 0.00000 -0.00538 -0.00539 1.80667 D78 1.92132 -0.00001 0.00000 -0.00259 -0.00259 1.91873 D79 -0.00026 -0.00002 0.00000 -0.00057 -0.00057 -0.00084 D80 -2.54950 0.00004 0.00000 -0.00667 -0.00667 -2.55617 D81 -1.80978 -0.00006 0.00000 0.00523 0.00523 -1.80455 D82 2.55182 -0.00007 0.00000 0.00725 0.00725 2.55907 D83 0.00258 -0.00001 0.00000 0.00115 0.00115 0.00373 D84 -2.51765 -0.00013 0.00000 0.00238 0.00238 -2.51527 D85 -1.44684 -0.00002 0.00000 0.00414 0.00415 -1.44269 D86 1.22328 -0.00002 0.00000 -0.00503 -0.00504 1.21824 D87 2.29409 0.00009 0.00000 -0.00327 -0.00326 2.29083 D88 2.17588 0.00003 0.00000 -0.00154 -0.00154 2.17435 D89 -1.88880 -0.00002 0.00000 -0.00141 -0.00141 -1.89021 D90 0.15299 0.00003 0.00000 -0.00153 -0.00153 0.15146 D91 -0.15312 -0.00004 0.00000 0.00117 0.00117 -0.15195 D92 -2.17594 -0.00004 0.00000 0.00114 0.00114 -2.17481 D93 1.88851 0.00001 0.00000 0.00108 0.00108 1.88958 D94 -1.89394 0.00005 0.00000 0.00212 0.00212 -1.89182 D95 0.09697 0.00002 0.00000 -0.00039 -0.00039 0.09658 D96 2.77361 -0.00006 0.00000 0.00470 0.00470 2.77831 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.005042 0.001800 NO RMS Displacement 0.001245 0.001200 NO Predicted change in Energy= 5.663804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592153 0.701188 1.455128 2 6 0 0.986396 1.356674 0.296642 3 6 0 2.081902 0.774474 -0.564424 4 6 0 2.083008 -0.768094 -0.569043 5 6 0 0.991108 -1.356984 0.291951 6 6 0 0.594642 -0.706942 1.452545 7 1 0 0.125559 1.244116 2.271781 8 1 0 0.830741 2.430007 0.195752 9 1 0 2.024822 1.163259 -1.597912 10 1 0 2.022640 -1.150578 -1.604767 11 1 0 0.838550 -2.430364 0.186937 12 1 0 0.129969 -1.254401 2.267319 13 6 0 -0.619647 -0.698673 -0.960924 14 8 0 -1.748618 -1.164921 -0.253966 15 6 0 -2.407129 -0.001587 0.315844 16 6 0 -0.620077 0.700388 -0.959098 17 1 0 -3.450981 -0.002021 -0.021987 18 1 0 -2.246311 -0.002666 1.401856 19 8 0 -1.750310 1.163691 -0.251629 20 1 0 3.056035 -1.134260 -0.176550 21 1 0 3.053026 1.139531 -0.166115 22 1 0 -0.286527 -1.413251 -1.689038 23 1 0 -0.289732 1.416162 -1.687423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388229 0.000000 3 C 2.510640 1.510141 0.000000 4 C 2.911822 2.542953 1.542575 0.000000 5 C 2.397544 2.713666 2.542896 1.510081 0.000000 6 C 1.408134 2.397518 2.911133 2.511133 1.388063 7 H 1.086003 2.157518 3.477341 3.993855 3.381512 8 H 2.152154 1.089243 2.209992 3.518655 3.791605 9 H 3.403983 2.169117 1.105671 2.189083 3.315384 10 H 3.852050 3.312925 2.188984 1.105741 2.168917 11 H 3.387571 3.791511 3.518729 2.209823 1.089241 12 H 2.167394 3.381531 3.993138 3.477903 2.157351 13 C 3.043908 2.895738 3.102538 2.731800 2.144202 14 O 3.447110 3.760573 4.304709 3.864983 2.800181 15 C 3.284441 3.655305 4.639886 4.640246 3.658646 16 C 2.701479 2.142043 2.731657 3.100847 2.897209 17 H 4.361571 4.651655 5.613375 5.613481 4.654744 18 H 2.924914 3.676914 4.817015 4.818021 3.680619 19 O 2.934971 2.797749 3.864606 4.304285 3.763596 20 H 3.478787 3.272930 2.177761 1.111265 2.129089 21 H 2.979341 2.128910 1.111305 2.177687 3.270156 22 H 3.889564 3.638096 3.414726 2.699131 2.357930 23 H 3.341337 2.359778 2.701396 3.413450 3.639892 6 7 8 9 10 6 C 0.000000 7 H 2.167444 0.000000 8 H 3.387583 2.492693 0.000000 9 H 3.853356 4.311410 2.499542 0.000000 10 H 3.403402 4.935697 4.181278 2.313849 0.000000 11 H 2.152078 4.284476 4.860385 4.184143 2.500024 12 H 1.086044 2.498525 4.284546 4.937161 4.311152 13 C 2.701739 3.844495 3.637329 3.296325 2.756888 14 O 2.934755 3.961741 4.447341 4.633083 4.005902 15 C 3.286373 3.433945 4.051034 4.966036 4.963042 16 C 3.045019 3.360089 2.535771 2.760040 3.290428 17 H 4.363281 4.427852 4.929028 5.815998 5.812478 18 H 2.927386 2.817269 4.103758 5.347950 5.346160 19 O 3.449967 3.145307 2.909558 4.008003 4.628388 20 H 2.982449 4.498743 4.218358 2.891758 1.762944 21 H 3.474647 3.811081 2.595155 1.762898 2.894135 22 H 3.338394 4.787432 4.423952 3.462520 2.325586 23 H 3.892182 3.984641 2.414475 2.330050 3.455727 11 12 13 14 15 11 H 0.000000 12 H 2.492583 0.000000 13 C 2.538242 3.360403 0.000000 14 O 2.913620 3.145468 1.411294 0.000000 15 C 4.055861 3.437247 2.304595 1.453157 0.000000 16 C 3.639038 3.846237 1.399063 2.291329 2.304735 17 H 4.933617 4.430867 3.063231 2.074654 1.097158 18 H 4.109272 2.821803 2.951812 2.083335 1.097855 19 O 4.451041 3.965819 2.291266 2.328614 1.453035 20 H 2.594079 3.814288 3.783597 4.805374 5.601032 21 H 4.215768 4.494083 4.183210 5.326725 5.598905 22 H 2.412384 3.981390 1.073191 2.063688 3.241805 23 H 4.425156 4.790411 2.260348 3.293195 3.241367 16 17 18 19 20 16 C 0.000000 17 H 3.063588 0.000000 18 H 2.951784 1.865090 0.000000 19 O 1.411590 2.074586 2.083368 0.000000 20 H 4.182357 6.606596 5.646835 5.327960 0.000000 21 H 3.783300 6.605000 5.643237 4.804158 2.273817 22 H 2.260871 3.845049 3.922261 3.293848 3.679425 23 H 1.073274 3.844271 3.922361 2.063621 4.470072 21 22 23 21 H 0.000000 22 H 4.470862 0.000000 23 H 3.683061 2.829415 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.600026 0.701879 1.453403 2 6 0 0.989310 1.356512 0.292759 3 6 0 2.080731 0.773382 -0.572854 4 6 0 2.081251 -0.769189 -0.576532 5 6 0 0.993009 -1.357150 0.289711 6 6 0 0.601989 -0.706252 1.451672 7 1 0 0.137299 1.245478 2.271808 8 1 0 0.833597 2.429840 0.191911 9 1 0 2.019158 1.161557 -1.606313 10 1 0 2.016099 -1.152284 -1.611740 11 1 0 0.839589 -2.430538 0.186039 12 1 0 0.140774 -1.253042 2.268857 13 6 0 -0.623108 -0.699012 -0.956332 14 8 0 -1.749067 -1.164411 -0.244032 15 6 0 -2.404591 -0.000487 0.328012 16 6 0 -0.623018 0.700050 -0.955361 17 1 0 -3.449948 -0.000743 -0.005134 18 1 0 -2.238905 -0.000960 1.413292 19 8 0 -1.749897 1.164203 -0.243115 20 1 0 3.055895 -1.135474 -0.188183 21 1 0 3.053765 1.138325 -0.179127 22 1 0 -0.293518 -1.414157 -1.685494 23 1 0 -0.295681 1.415257 -1.685599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531757 1.0811128 0.9940087 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1223416339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001462 -0.000253 -0.000391 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615437102948E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 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 0.000023707 0.000255525 -0.000157717 2 6 0.000260212 0.000024932 0.000348053 3 6 -0.000050441 -0.000000553 -0.000012894 4 6 -0.000057570 0.000012801 -0.000016451 5 6 0.000270293 -0.000047904 0.000353052 6 6 0.000033208 -0.000237799 -0.000137623 7 1 -0.000013136 0.000000197 -0.000007950 8 1 -0.000005235 -0.000012204 -0.000006305 9 1 -0.000002159 -0.000004634 -0.000003061 10 1 0.000024458 -0.000006293 0.000010297 11 1 0.000000001 0.000023734 0.000006511 12 1 -0.000009500 0.000000089 -0.000004895 13 6 -0.000236467 0.000219720 -0.000224112 14 8 0.000030288 0.000010956 0.000000484 15 6 0.000005062 0.000002555 0.000003499 16 6 -0.000283261 -0.000250864 -0.000205925 17 1 -0.000001136 0.000000181 0.000004271 18 1 0.000005124 -0.000000208 -0.000002526 19 8 0.000033921 -0.000014772 -0.000005840 20 1 -0.000005878 -0.000000709 0.000007004 21 1 -0.000005482 0.000006258 -0.000000727 22 1 -0.000051607 0.000014605 -0.000009811 23 1 0.000035598 0.000004385 0.000062664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353052 RMS 0.000115223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273145 RMS 0.000037981 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06780 0.00091 0.00270 0.00490 0.00533 Eigenvalues --- 0.00774 0.00906 0.00956 0.01233 0.01430 Eigenvalues --- 0.01563 0.01714 0.01827 0.02244 0.02325 Eigenvalues --- 0.02507 0.02584 0.02774 0.02982 0.03100 Eigenvalues --- 0.03482 0.04061 0.04422 0.04784 0.05103 Eigenvalues --- 0.05217 0.05669 0.06157 0.06784 0.06894 Eigenvalues --- 0.07168 0.07805 0.08520 0.08902 0.09878 Eigenvalues --- 0.10203 0.10401 0.10467 0.12752 0.18986 Eigenvalues --- 0.21221 0.22217 0.22768 0.23874 0.24065 Eigenvalues --- 0.24665 0.25117 0.25177 0.26306 0.26708 Eigenvalues --- 0.26859 0.27492 0.28122 0.28602 0.30765 Eigenvalues --- 0.32235 0.32377 0.35471 0.36448 0.42062 Eigenvalues --- 0.54005 0.54181 0.60734 Eigenvectors required to have negative eigenvalues: R6 R15 D82 D80 A56 1 0.57841 0.44733 0.18785 -0.17150 0.15432 D77 D74 D81 D96 R16 1 -0.15110 -0.14561 0.14522 0.13286 0.12657 RFO step: Lambda0=2.497059140D-06 Lambda=-1.35040335D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134220 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62337 -0.00018 0.00000 0.00037 0.00037 2.62375 R2 2.66099 0.00018 0.00000 -0.00026 -0.00026 2.66073 R3 2.05225 0.00000 0.00000 0.00000 0.00000 2.05224 R4 2.85375 -0.00003 0.00000 -0.00001 0.00000 2.85375 R5 2.05837 -0.00001 0.00000 0.00000 0.00000 2.05837 R6 4.04788 0.00027 0.00000 -0.00153 -0.00153 4.04635 R7 2.91505 0.00000 0.00000 -0.00004 -0.00004 2.91501 R8 2.08942 0.00000 0.00000 0.00004 0.00004 2.08946 R9 2.10006 0.00000 0.00000 -0.00004 -0.00004 2.10002 R10 2.85364 -0.00003 0.00000 -0.00007 -0.00008 2.85356 R11 2.08955 0.00000 0.00000 -0.00005 -0.00005 2.08949 R12 2.09999 0.00000 0.00000 0.00005 0.00005 2.10004 R13 2.62306 -0.00015 0.00000 0.00047 0.00047 2.62353 R14 2.05837 -0.00004 0.00000 -0.00007 -0.00007 2.05830 R15 4.05195 0.00018 0.00000 -0.00240 -0.00241 4.04955 R16 4.45584 0.00009 0.00000 0.00284 0.00284 4.45868 R17 2.05233 0.00000 0.00000 -0.00004 -0.00004 2.05228 R18 4.39472 0.00003 0.00000 0.00612 0.00612 4.40084 R19 4.55875 0.00005 0.00000 0.00346 0.00346 4.56220 R20 2.66696 -0.00002 0.00000 0.00011 0.00011 2.66707 R21 2.64385 -0.00014 0.00000 0.00056 0.00056 2.64440 R22 2.02804 -0.00004 0.00000 0.00001 0.00001 2.02805 R23 2.74607 -0.00002 0.00000 -0.00009 -0.00009 2.74598 R24 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R26 2.74584 -0.00003 0.00000 -0.00001 -0.00001 2.74583 R27 2.66752 -0.00003 0.00000 -0.00011 -0.00011 2.66741 R28 2.02819 -0.00003 0.00000 -0.00002 -0.00002 2.02818 A1 2.06025 0.00000 0.00000 -0.00008 -0.00008 2.06017 A2 2.11005 0.00000 0.00000 -0.00011 -0.00011 2.10994 A3 2.09679 0.00000 0.00000 0.00020 0.00020 2.09699 A4 2.09417 0.00002 0.00000 0.00023 0.00023 2.09440 A5 2.09669 0.00000 0.00000 -0.00024 -0.00024 2.09646 A6 1.70274 -0.00001 0.00000 0.00001 0.00001 1.70276 A7 2.01612 0.00000 0.00000 -0.00012 -0.00012 2.01600 A8 1.66260 -0.00002 0.00000 -0.00010 -0.00010 1.66250 A9 1.71170 0.00001 0.00000 0.00040 0.00040 1.71210 A10 1.96899 0.00000 0.00000 -0.00011 -0.00011 1.96888 A11 1.93901 0.00000 0.00000 -0.00009 -0.00009 1.93892 A12 1.87855 -0.00001 0.00000 0.00023 0.00023 1.87878 A13 1.92716 0.00000 0.00000 -0.00005 -0.00005 1.92711 A14 1.90598 0.00000 0.00000 0.00010 0.00010 1.90608 A15 1.83861 0.00000 0.00000 -0.00006 -0.00006 1.83854 A16 1.96898 0.00001 0.00000 -0.00007 -0.00008 1.96891 A17 1.92695 0.00000 0.00000 0.00016 0.00016 1.92711 A18 1.90612 0.00000 0.00000 -0.00004 -0.00004 1.90608 A19 1.93873 0.00000 0.00000 0.00017 0.00017 1.93890 A20 1.87890 -0.00001 0.00000 -0.00014 -0.00014 1.87876 A21 1.83864 0.00000 0.00000 -0.00009 -0.00009 1.83856 A22 2.09512 0.00000 0.00000 -0.00051 -0.00051 2.09461 A23 2.01595 0.00001 0.00000 0.00016 0.00016 2.01611 A24 1.66122 -0.00001 0.00000 0.00080 0.00079 1.66202 A25 1.49280 0.00000 0.00000 0.00041 0.00041 1.49321 A26 2.09682 0.00000 0.00000 -0.00015 -0.00015 2.09667 A27 1.70138 0.00001 0.00000 0.00058 0.00058 1.70195 A28 2.16382 -0.00002 0.00000 0.00044 0.00044 2.16426 A29 1.71227 -0.00002 0.00000 -0.00014 -0.00014 1.71213 A30 2.06048 0.00000 0.00000 -0.00022 -0.00022 2.06026 A31 2.09665 0.00000 0.00000 0.00026 0.00026 2.09691 A32 2.10996 0.00000 0.00000 -0.00003 -0.00002 2.10994 A33 1.69836 0.00002 0.00000 -0.00124 -0.00125 1.69712 A34 1.77911 -0.00001 0.00000 -0.00062 -0.00062 1.77849 A35 1.88230 0.00001 0.00000 0.00017 0.00017 1.88247 A36 1.90654 0.00001 0.00000 -0.00022 -0.00022 1.90632 A37 1.94786 -0.00001 0.00000 -0.00021 -0.00021 1.94765 A38 2.30074 0.00002 0.00000 -0.00094 -0.00094 2.29979 A39 1.86968 0.00000 0.00000 0.00009 0.00009 1.86977 A40 1.88608 0.00001 0.00000 0.00002 0.00002 1.88610 A41 1.89729 0.00000 0.00000 0.00006 0.00006 1.89735 A42 1.85879 -0.00003 0.00000 -0.00005 -0.00005 1.85874 A43 2.03081 0.00000 0.00000 -0.00002 -0.00002 2.03079 A44 1.88613 0.00001 0.00000 -0.00002 -0.00002 1.88611 A45 1.89748 0.00000 0.00000 0.00000 0.00000 1.89747 A46 1.88275 -0.00001 0.00000 -0.00015 -0.00015 1.88260 A47 1.77840 -0.00001 0.00000 0.00057 0.00057 1.77897 A48 1.53344 -0.00002 0.00000 0.00013 0.00013 1.53357 A49 1.90616 0.00002 0.00000 -0.00006 -0.00006 1.90610 A50 2.29953 0.00001 0.00000 -0.00014 -0.00014 2.29939 A51 1.94729 -0.00001 0.00000 -0.00004 -0.00004 1.94725 A52 1.86968 0.00000 0.00000 0.00009 0.00009 1.86977 A53 0.96288 -0.00002 0.00000 -0.00102 -0.00102 0.96186 A54 1.11114 -0.00003 0.00000 -0.00149 -0.00149 1.10965 A55 1.78075 0.00002 0.00000 -0.00107 -0.00107 1.77968 A56 1.46852 0.00004 0.00000 -0.00292 -0.00292 1.46560 D1 -0.61850 0.00003 0.00000 -0.00027 -0.00027 -0.61877 D2 2.95072 0.00000 0.00000 0.00009 0.00009 2.95081 D3 1.13670 0.00000 0.00000 -0.00032 -0.00032 1.13637 D4 2.71474 0.00002 0.00000 -0.00037 -0.00037 2.71437 D5 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D6 -1.81326 0.00000 0.00000 -0.00042 -0.00042 -1.81367 D7 0.00001 -0.00001 0.00000 0.00050 0.00050 0.00051 D8 -2.95152 0.00000 0.00000 0.00043 0.00043 -2.95109 D9 2.95147 -0.00001 0.00000 0.00056 0.00056 2.95203 D10 -0.00006 0.00000 0.00000 0.00049 0.00049 0.00043 D11 0.59029 -0.00002 0.00000 -0.00172 -0.00172 0.58858 D12 2.76512 -0.00002 0.00000 -0.00193 -0.00194 2.76318 D13 -1.51355 -0.00002 0.00000 -0.00193 -0.00193 -1.51548 D14 -2.96001 0.00001 0.00000 -0.00210 -0.00210 -2.96211 D15 -0.78519 0.00001 0.00000 -0.00232 -0.00232 -0.78751 D16 1.21933 0.00001 0.00000 -0.00231 -0.00231 1.21701 D17 -1.18765 0.00000 0.00000 -0.00172 -0.00172 -1.18937 D18 0.98718 0.00000 0.00000 -0.00194 -0.00194 0.98524 D19 2.99170 0.00000 0.00000 -0.00193 -0.00194 2.98976 D20 -0.99796 -0.00001 0.00000 -0.00138 -0.00138 -0.99933 D21 1.00774 0.00001 0.00000 -0.00125 -0.00125 1.00649 D22 2.95552 -0.00001 0.00000 -0.00124 -0.00124 2.95428 D23 1.11798 0.00000 0.00000 -0.00116 -0.00116 1.11682 D24 3.12368 0.00002 0.00000 -0.00103 -0.00103 3.12265 D25 -1.21173 0.00000 0.00000 -0.00102 -0.00102 -1.21275 D26 -3.12769 0.00000 0.00000 -0.00123 -0.00123 -3.12892 D27 -1.12199 0.00001 0.00000 -0.00110 -0.00110 -1.12310 D28 0.82579 -0.00001 0.00000 -0.00110 -0.00110 0.82469 D29 -0.00317 0.00000 0.00000 0.00315 0.00315 -0.00002 D30 2.17759 0.00001 0.00000 0.00344 0.00344 2.18103 D31 -2.09178 0.00001 0.00000 0.00340 0.00340 -2.08837 D32 -2.18446 0.00000 0.00000 0.00339 0.00339 -2.18107 D33 -0.00370 0.00000 0.00000 0.00368 0.00368 -0.00002 D34 2.01011 0.00000 0.00000 0.00364 0.00364 2.01376 D35 2.08491 0.00000 0.00000 0.00344 0.00344 2.08835 D36 -2.01751 0.00000 0.00000 0.00373 0.00373 -2.01379 D37 -0.00370 0.00000 0.00000 0.00369 0.00369 -0.00001 D38 -0.58527 0.00002 0.00000 -0.00309 -0.00309 -0.58836 D39 2.96271 -0.00001 0.00000 -0.00176 -0.00176 2.96095 D40 1.19043 0.00002 0.00000 -0.00204 -0.00204 1.18839 D41 1.63199 0.00000 0.00000 -0.00247 -0.00247 1.62952 D42 -2.75960 0.00001 0.00000 -0.00338 -0.00338 -2.76298 D43 0.78838 -0.00002 0.00000 -0.00205 -0.00205 0.78633 D44 -0.98390 0.00001 0.00000 -0.00233 -0.00233 -0.98623 D45 -0.54234 -0.00001 0.00000 -0.00276 -0.00276 -0.54510 D46 1.51898 0.00002 0.00000 -0.00329 -0.00328 1.51569 D47 -1.21623 -0.00002 0.00000 -0.00196 -0.00196 -1.21818 D48 -2.98851 0.00001 0.00000 -0.00223 -0.00223 -2.99074 D49 -2.54694 0.00000 0.00000 -0.00266 -0.00266 -2.54961 D50 -1.64400 0.00001 0.00000 0.00214 0.00214 -1.64186 D51 0.55389 0.00002 0.00000 0.00229 0.00229 0.55618 D52 2.58342 0.00001 0.00000 0.00215 0.00215 2.58557 D53 0.61691 -0.00002 0.00000 0.00114 0.00114 0.61805 D54 -2.71626 -0.00002 0.00000 0.00124 0.00124 -2.71502 D55 -2.94992 0.00001 0.00000 -0.00019 -0.00019 -2.95011 D56 0.00009 0.00001 0.00000 -0.00008 -0.00008 0.00001 D57 -1.13605 -0.00001 0.00000 -0.00003 -0.00003 -1.13608 D58 1.81396 -0.00001 0.00000 0.00007 0.00007 1.81404 D59 -1.23894 -0.00001 0.00000 0.00064 0.00065 -1.23830 D60 1.71107 -0.00001 0.00000 0.00075 0.00075 1.71182 D61 -3.12197 -0.00001 0.00000 -0.00061 -0.00062 -3.12259 D62 -1.11571 0.00000 0.00000 -0.00107 -0.00108 -1.11678 D63 -1.00560 -0.00001 0.00000 -0.00087 -0.00087 -1.00647 D64 1.00066 0.00000 0.00000 -0.00133 -0.00133 0.99933 D65 1.12406 -0.00001 0.00000 -0.00092 -0.00092 1.12314 D66 3.13032 0.00000 0.00000 -0.00137 -0.00138 3.12895 D67 0.28271 0.00001 0.00000 0.00110 0.00110 0.28382 D68 2.43932 0.00000 0.00000 0.00092 0.00092 2.44025 D69 -0.39296 -0.00001 0.00000 -0.00152 -0.00152 -0.39448 D70 -0.90141 0.00000 0.00000 -0.00166 -0.00166 -0.90307 D71 0.44555 0.00003 0.00000 -0.00496 -0.00495 0.44060 D72 1.89313 0.00001 0.00000 -0.00094 -0.00094 1.89219 D73 -0.09524 0.00000 0.00000 -0.00076 -0.00076 -0.09600 D74 -2.78081 -0.00004 0.00000 0.00173 0.00173 -2.77907 D75 -0.00161 0.00000 0.00000 0.00161 0.00161 0.00000 D76 -1.92118 0.00001 0.00000 0.00106 0.00106 -1.92012 D77 1.80667 -0.00003 0.00000 0.00158 0.00158 1.80825 D78 1.91873 0.00000 0.00000 0.00087 0.00087 1.91960 D79 -0.00084 0.00000 0.00000 0.00032 0.00032 -0.00052 D80 -2.55617 -0.00003 0.00000 0.00084 0.00084 -2.55533 D81 -1.80455 0.00003 0.00000 -0.00196 -0.00196 -1.80652 D82 2.55907 0.00003 0.00000 -0.00252 -0.00252 2.55655 D83 0.00373 0.00000 0.00000 -0.00200 -0.00200 0.00173 D84 -2.51527 0.00003 0.00000 0.00203 0.00203 -2.51324 D85 -1.44269 0.00001 0.00000 -0.00015 -0.00015 -1.44284 D86 1.21824 -0.00001 0.00000 0.00493 0.00493 1.22317 D87 2.29083 -0.00003 0.00000 0.00274 0.00274 2.29357 D88 2.17435 0.00000 0.00000 0.00086 0.00086 2.17520 D89 -1.89021 0.00001 0.00000 0.00089 0.00089 -1.88931 D90 0.15146 0.00000 0.00000 0.00089 0.00089 0.15235 D91 -0.15195 0.00001 0.00000 -0.00070 -0.00070 -0.15266 D92 -2.17481 0.00000 0.00000 -0.00069 -0.00069 -2.17550 D93 1.88958 -0.00001 0.00000 -0.00066 -0.00066 1.88892 D94 -1.89182 0.00000 0.00000 0.00017 0.00017 -1.89166 D95 0.09658 0.00000 0.00000 0.00025 0.00025 0.09682 D96 2.77831 0.00003 0.00000 -0.00020 -0.00020 2.77812 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007299 0.001800 NO RMS Displacement 0.001342 0.001200 NO Predicted change in Energy= 5.733674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592194 0.701381 1.455111 2 6 0 0.986535 1.356655 0.296302 3 6 0 2.081469 0.774068 -0.565227 4 6 0 2.083312 -0.768484 -0.567940 5 6 0 0.989876 -1.356709 0.291486 6 6 0 0.593650 -0.706615 1.452428 7 1 0 0.126424 1.244781 2.271918 8 1 0 0.831630 2.430126 0.195740 9 1 0 2.022870 1.161505 -1.599161 10 1 0 2.025610 -1.152433 -1.603244 11 1 0 0.836713 -2.429958 0.186378 12 1 0 0.128628 -1.254024 2.267009 13 6 0 -0.618912 -0.698057 -0.961558 14 8 0 -1.747973 -1.165122 -0.255165 15 6 0 -2.406386 -0.002585 0.316261 16 6 0 -0.619944 0.701296 -0.958536 17 1 0 -3.450476 -0.002958 -0.020822 18 1 0 -2.244807 -0.004633 1.402158 19 8 0 -1.750284 1.163403 -0.250577 20 1 0 3.055620 -1.133670 -0.172688 21 1 0 3.052893 1.140183 -0.168687 22 1 0 -0.287107 -1.411116 -1.691764 23 1 0 -0.290318 1.417714 -1.686540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388427 0.000000 3 C 2.510974 1.510139 0.000000 4 C 2.911472 2.542843 1.542556 0.000000 5 C 2.397480 2.713370 2.542783 1.510041 0.000000 6 C 1.407999 2.397513 2.911522 2.510937 1.388310 7 H 1.086001 2.157630 3.477522 3.993424 3.381628 8 H 2.152186 1.089242 2.209908 3.518667 3.791349 9 H 3.403987 2.169068 1.105695 2.189047 3.314065 10 H 3.852900 3.314132 2.189065 1.105712 2.168980 11 H 3.387441 3.791170 3.518538 2.209864 1.089206 12 H 2.167412 3.381617 3.993533 3.477567 2.157541 13 C 3.043928 2.895084 3.101014 2.731649 2.142928 14 O 3.447500 3.760453 4.303628 3.864439 2.798455 15 C 3.283905 3.655112 4.639079 4.639590 3.656345 16 C 2.700921 2.141236 2.730864 3.101679 2.896457 17 H 4.360924 4.651471 5.612714 5.613214 4.652624 18 H 2.924010 3.676628 4.815977 4.816364 3.677618 19 O 2.934288 2.797607 3.864313 4.304575 3.762084 20 H 3.476437 3.271511 2.177734 1.111292 2.128967 21 H 2.980655 2.129063 1.111282 2.177728 3.271431 22 H 3.890841 3.638012 3.413835 2.700897 2.359434 23 H 3.340948 2.359183 2.701295 3.415383 3.639904 6 7 8 9 10 6 C 0.000000 7 H 2.167443 0.000000 8 H 3.387483 2.492564 0.000000 9 H 3.852887 4.311461 2.500025 0.000000 10 H 3.403879 4.936640 4.182900 2.313943 0.000000 11 H 2.152179 4.284588 4.860095 4.182550 2.499659 12 H 1.086022 2.498810 4.284545 4.936618 4.311347 13 C 2.701427 3.845193 3.637160 3.292950 2.758934 14 O 2.934161 3.963224 4.447861 4.630202 4.007169 15 C 3.284319 3.434479 4.051833 4.964097 4.964800 16 C 3.044302 3.359803 2.535403 2.758018 3.294073 17 H 4.361256 4.428061 4.929830 5.814177 5.814884 18 H 2.924405 2.817845 4.104626 5.346107 5.346620 19 O 3.448365 3.145098 2.910338 4.006916 4.631434 20 H 2.980717 4.495922 4.216932 2.892962 1.762885 21 H 3.476571 3.812048 2.594373 1.762855 2.892982 22 H 3.340360 4.789110 4.423729 3.458750 2.328823 23 H 3.891952 3.984089 2.413860 2.328973 3.460652 11 12 13 14 15 11 H 0.000000 12 H 2.492635 0.000000 13 C 2.536944 3.360292 0.000000 14 O 2.911249 3.144980 1.411353 0.000000 15 C 4.052987 3.434794 2.304683 1.453109 0.000000 16 C 3.638328 3.845488 1.399357 2.291439 2.304762 17 H 4.930847 4.428241 3.063642 2.074623 1.097155 18 H 4.105617 2.818180 2.951529 2.083339 1.097855 19 O 4.449239 3.963900 2.291404 2.328530 1.453032 20 H 2.594771 3.812334 3.783419 4.804404 5.599280 21 H 4.217040 4.496238 4.182095 5.326370 5.598644 22 H 2.414215 3.983641 1.073195 2.063603 3.241522 23 H 4.425223 4.790015 2.260544 3.293119 3.241327 16 17 18 19 20 16 C 0.000000 17 H 3.063853 0.000000 18 H 2.951507 1.865078 0.000000 19 O 1.411530 2.074569 2.083361 0.000000 20 H 4.182635 6.605366 5.643527 5.327226 0.000000 21 H 3.782356 6.604729 5.643029 4.803931 2.273858 22 H 2.260683 3.844718 3.922134 3.293335 3.682173 23 H 1.073265 3.844415 3.922136 2.063532 4.471757 21 22 23 21 H 0.000000 22 H 4.470402 0.000000 23 H 3.682113 2.828836 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.599973 0.702820 1.453090 2 6 0 0.989628 1.356496 0.291796 3 6 0 2.080487 0.772281 -0.573790 4 6 0 2.081478 -0.770274 -0.574669 5 6 0 0.991469 -1.356873 0.290205 6 6 0 0.600650 -0.705178 1.452082 7 1 0 0.138056 1.247449 2.271265 8 1 0 0.834872 2.429931 0.190626 9 1 0 2.017604 1.158517 -1.607921 10 1 0 2.019065 -1.155425 -1.609253 11 1 0 0.837266 -2.430162 0.187046 12 1 0 0.138876 -1.251360 2.269330 13 6 0 -0.622393 -0.698830 -0.956618 14 8 0 -1.748626 -1.164431 -0.244765 15 6 0 -2.403914 -0.000852 0.328130 16 6 0 -0.622650 0.700526 -0.955262 17 1 0 -3.449461 -0.001053 -0.004410 18 1 0 -2.237616 -0.001695 1.413316 19 8 0 -1.749649 1.164098 -0.242948 20 1 0 3.055297 -1.135525 -0.183212 21 1 0 3.053826 1.138333 -0.181914 22 1 0 -0.294156 -1.412941 -1.687408 23 1 0 -0.295802 1.415894 -1.685547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532752 1.0814673 0.9943311 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1427619801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000232 0.000083 0.000081 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615373442588E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 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 0.000010013 -0.000005981 -0.000054968 2 6 0.000021502 -0.000010340 0.000067090 3 6 -0.000007820 0.000005951 -0.000000153 4 6 0.000005481 -0.000000426 -0.000015325 5 6 -0.000003222 0.000004171 0.000045179 6 6 0.000002959 0.000019085 -0.000032823 7 1 -0.000000424 -0.000000558 -0.000003448 8 1 0.000002977 -0.000001422 0.000001881 9 1 0.000002578 0.000000929 0.000000771 10 1 0.000004198 0.000002864 0.000005571 11 1 0.000006440 -0.000000901 0.000007426 12 1 0.000006231 0.000000780 0.000000554 13 6 0.000003740 0.000041091 -0.000002701 14 8 -0.000016924 -0.000001218 -0.000006596 15 6 -0.000000690 -0.000002431 -0.000004276 16 6 -0.000019982 -0.000046780 -0.000003362 17 1 -0.000000140 0.000000308 0.000001037 18 1 0.000000790 -0.000000187 -0.000000117 19 8 0.000006931 -0.000000270 -0.000003383 20 1 0.000000261 0.000001518 -0.000000415 21 1 -0.000002483 -0.000000797 0.000003787 22 1 -0.000017066 -0.000002521 -0.000006960 23 1 -0.000005349 -0.000002864 0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067090 RMS 0.000015913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055297 RMS 0.000006840 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06390 0.00081 0.00264 0.00492 0.00535 Eigenvalues --- 0.00767 0.00881 0.00952 0.01236 0.01436 Eigenvalues --- 0.01541 0.01719 0.01816 0.02242 0.02326 Eigenvalues --- 0.02505 0.02590 0.02793 0.02982 0.03108 Eigenvalues --- 0.03475 0.04058 0.04431 0.04786 0.05097 Eigenvalues --- 0.05213 0.05658 0.05942 0.06777 0.06894 Eigenvalues --- 0.07166 0.07804 0.08520 0.08902 0.09875 Eigenvalues --- 0.10205 0.10400 0.10466 0.12753 0.19003 Eigenvalues --- 0.21226 0.22215 0.22766 0.23874 0.24065 Eigenvalues --- 0.24665 0.25117 0.25178 0.26306 0.26709 Eigenvalues --- 0.26859 0.27492 0.28122 0.28602 0.30765 Eigenvalues --- 0.32235 0.32375 0.35484 0.36508 0.42066 Eigenvalues --- 0.54002 0.54185 0.60904 Eigenvectors required to have negative eigenvalues: R6 R15 D82 D80 A56 1 0.57560 0.45055 0.19155 -0.17404 0.15633 D77 D74 D81 D96 R16 1 -0.15275 -0.14692 0.14621 0.13483 0.12416 RFO step: Lambda0=1.520988437D-08 Lambda=-6.70102768D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019827 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62375 -0.00006 0.00000 -0.00006 -0.00006 2.62369 R2 2.66073 -0.00002 0.00000 -0.00011 -0.00011 2.66063 R3 2.05224 0.00000 0.00000 0.00001 0.00001 2.05226 R4 2.85375 -0.00001 0.00000 -0.00004 -0.00004 2.85371 R5 2.05837 0.00000 0.00000 -0.00001 -0.00001 2.05836 R6 4.04635 0.00003 0.00000 0.00026 0.00026 4.04661 R7 2.91501 0.00000 0.00000 0.00001 0.00001 2.91502 R8 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R9 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 R10 2.85356 0.00000 0.00000 0.00006 0.00006 2.85363 R11 2.08949 0.00000 0.00000 -0.00004 -0.00004 2.08946 R12 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 R13 2.62353 -0.00003 0.00000 0.00001 0.00001 2.62354 R14 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R15 4.04955 0.00001 0.00000 -0.00043 -0.00043 4.04912 R16 4.45868 0.00001 0.00000 0.00011 0.00011 4.45879 R17 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R18 4.40084 0.00001 0.00000 0.00061 0.00061 4.40145 R19 4.56220 0.00000 0.00000 0.00016 0.00016 4.56236 R20 2.66707 0.00001 0.00000 0.00007 0.00007 2.66714 R21 2.64440 -0.00003 0.00000 0.00001 0.00001 2.64441 R22 2.02805 0.00000 0.00000 0.00002 0.00002 2.02807 R23 2.74598 -0.00001 0.00000 -0.00003 -0.00003 2.74595 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R26 2.74583 0.00000 0.00000 0.00001 0.00001 2.74584 R27 2.66741 0.00000 0.00000 -0.00003 -0.00003 2.66738 R28 2.02818 0.00000 0.00000 -0.00001 -0.00001 2.02817 A1 2.06017 0.00001 0.00000 0.00005 0.00005 2.06021 A2 2.10994 -0.00001 0.00000 -0.00003 -0.00003 2.10990 A3 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A4 2.09440 0.00000 0.00000 0.00001 0.00001 2.09441 A5 2.09646 0.00000 0.00000 0.00002 0.00002 2.09648 A6 1.70276 -0.00001 0.00000 -0.00021 -0.00021 1.70255 A7 2.01600 0.00000 0.00000 0.00000 0.00000 2.01600 A8 1.66250 0.00000 0.00000 -0.00002 -0.00002 1.66248 A9 1.71210 0.00000 0.00000 0.00014 0.00014 1.71224 A10 1.96888 0.00000 0.00000 -0.00001 -0.00001 1.96887 A11 1.93892 0.00000 0.00000 0.00002 0.00002 1.93894 A12 1.87878 0.00000 0.00000 -0.00003 -0.00003 1.87875 A13 1.92711 0.00000 0.00000 0.00001 0.00001 1.92712 A14 1.90608 0.00000 0.00000 -0.00001 -0.00001 1.90607 A15 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A16 1.96891 -0.00001 0.00000 0.00001 0.00001 1.96891 A17 1.92711 0.00001 0.00000 0.00001 0.00001 1.92712 A18 1.90608 0.00000 0.00000 -0.00004 -0.00004 1.90604 A19 1.93890 0.00000 0.00000 0.00004 0.00004 1.93894 A20 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A21 1.83856 0.00000 0.00000 -0.00001 -0.00001 1.83855 A22 2.09461 0.00000 0.00000 -0.00003 -0.00003 2.09458 A23 2.01611 0.00000 0.00000 -0.00004 -0.00004 2.01606 A24 1.66202 0.00000 0.00000 0.00010 0.00010 1.66212 A25 1.49321 0.00000 0.00000 0.00021 0.00021 1.49342 A26 2.09667 0.00000 0.00000 -0.00003 -0.00003 2.09663 A27 1.70195 0.00000 0.00000 0.00002 0.00002 1.70197 A28 2.16426 0.00000 0.00000 -0.00001 -0.00001 2.16424 A29 1.71213 0.00000 0.00000 0.00013 0.00013 1.71226 A30 2.06026 0.00000 0.00000 0.00002 0.00002 2.06028 A31 2.09691 0.00000 0.00000 0.00003 0.00003 2.09694 A32 2.10994 0.00000 0.00000 -0.00003 -0.00003 2.10991 A33 1.69712 0.00000 0.00000 0.00006 0.00006 1.69718 A34 1.77849 0.00000 0.00000 0.00038 0.00038 1.77887 A35 1.88247 0.00000 0.00000 -0.00013 -0.00013 1.88234 A36 1.90632 0.00000 0.00000 -0.00005 -0.00005 1.90627 A37 1.94765 0.00000 0.00000 -0.00020 -0.00020 1.94745 A38 2.29979 0.00000 0.00000 -0.00001 -0.00001 2.29979 A39 1.86977 0.00000 0.00000 0.00001 0.00001 1.86978 A40 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A41 1.89735 0.00000 0.00000 0.00002 0.00002 1.89737 A42 1.85874 -0.00001 0.00000 -0.00001 -0.00001 1.85874 A43 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A44 1.88611 0.00000 0.00000 0.00000 0.00000 1.88612 A45 1.89747 0.00000 0.00000 -0.00001 -0.00001 1.89746 A46 1.88260 0.00000 0.00000 0.00015 0.00015 1.88275 A47 1.77897 0.00000 0.00000 -0.00009 -0.00009 1.77888 A48 1.53357 0.00000 0.00000 -0.00005 -0.00005 1.53352 A49 1.90610 0.00000 0.00000 0.00003 0.00003 1.90612 A50 2.29939 0.00000 0.00000 -0.00005 -0.00005 2.29934 A51 1.94725 0.00000 0.00000 0.00000 0.00000 1.94725 A52 1.86977 0.00000 0.00000 0.00000 0.00000 1.86978 A53 0.96186 0.00000 0.00000 -0.00006 -0.00006 0.96180 A54 1.10965 0.00000 0.00000 -0.00003 -0.00003 1.10962 A55 1.77968 0.00000 0.00000 -0.00047 -0.00047 1.77921 A56 1.46560 0.00000 0.00000 -0.00016 -0.00016 1.46544 D1 -0.61877 0.00000 0.00000 0.00017 0.00017 -0.61860 D2 2.95081 0.00000 0.00000 0.00006 0.00006 2.95088 D3 1.13637 0.00000 0.00000 0.00002 0.00002 1.13639 D4 2.71437 0.00000 0.00000 0.00008 0.00008 2.71445 D5 0.00077 0.00000 0.00000 -0.00003 -0.00003 0.00074 D6 -1.81367 0.00000 0.00000 -0.00007 -0.00007 -1.81375 D7 0.00051 0.00000 0.00000 -0.00027 -0.00027 0.00023 D8 -2.95109 -0.00001 0.00000 -0.00039 -0.00039 -2.95149 D9 2.95203 0.00000 0.00000 -0.00019 -0.00019 2.95184 D10 0.00043 0.00000 0.00000 -0.00031 -0.00031 0.00012 D11 0.58858 0.00000 0.00000 0.00012 0.00012 0.58869 D12 2.76318 0.00000 0.00000 0.00015 0.00015 2.76333 D13 -1.51548 0.00000 0.00000 0.00015 0.00015 -1.51533 D14 -2.96211 0.00000 0.00000 0.00022 0.00022 -2.96189 D15 -0.78751 0.00000 0.00000 0.00025 0.00025 -0.78726 D16 1.21701 0.00000 0.00000 0.00026 0.00026 1.21727 D17 -1.18937 0.00000 0.00000 0.00037 0.00037 -1.18899 D18 0.98524 0.00000 0.00000 0.00040 0.00040 0.98564 D19 2.98976 0.00000 0.00000 0.00041 0.00041 2.99017 D20 -0.99933 0.00000 0.00000 0.00019 0.00019 -0.99914 D21 1.00649 0.00001 0.00000 0.00024 0.00024 1.00673 D22 2.95428 0.00000 0.00000 0.00023 0.00023 2.95451 D23 1.11682 0.00001 0.00000 0.00016 0.00016 1.11698 D24 3.12265 0.00001 0.00000 0.00021 0.00021 3.12285 D25 -1.21275 0.00000 0.00000 0.00019 0.00019 -1.21255 D26 -3.12892 0.00000 0.00000 0.00018 0.00018 -3.12874 D27 -1.12310 0.00000 0.00000 0.00023 0.00023 -1.12287 D28 0.82469 0.00000 0.00000 0.00022 0.00022 0.82491 D29 -0.00002 0.00000 0.00000 -0.00028 -0.00028 -0.00030 D30 2.18103 0.00000 0.00000 -0.00022 -0.00022 2.18081 D31 -2.08837 0.00000 0.00000 -0.00024 -0.00024 -2.08862 D32 -2.18107 0.00000 0.00000 -0.00032 -0.00032 -2.18139 D33 -0.00002 0.00000 0.00000 -0.00025 -0.00025 -0.00028 D34 2.01376 0.00000 0.00000 -0.00028 -0.00028 2.01348 D35 2.08835 0.00000 0.00000 -0.00033 -0.00033 2.08802 D36 -2.01379 0.00000 0.00000 -0.00027 -0.00027 -2.01405 D37 -0.00001 0.00000 0.00000 -0.00029 -0.00029 -0.00030 D38 -0.58836 0.00001 0.00000 0.00023 0.00023 -0.58813 D39 2.96095 0.00001 0.00000 0.00050 0.00050 2.96145 D40 1.18839 0.00001 0.00000 0.00031 0.00031 1.18870 D41 1.62952 0.00000 0.00000 0.00035 0.00035 1.62987 D42 -2.76298 0.00000 0.00000 0.00019 0.00019 -2.76279 D43 0.78633 0.00000 0.00000 0.00045 0.00045 0.78678 D44 -0.98623 0.00000 0.00000 0.00026 0.00026 -0.98597 D45 -0.54510 0.00000 0.00000 0.00030 0.00030 -0.54479 D46 1.51569 0.00000 0.00000 0.00018 0.00018 1.51588 D47 -1.21818 0.00000 0.00000 0.00045 0.00045 -1.21773 D48 -2.99074 0.00000 0.00000 0.00026 0.00026 -2.99048 D49 -2.54961 0.00000 0.00000 0.00030 0.00030 -2.54931 D50 -1.64186 0.00000 0.00000 -0.00041 -0.00041 -1.64227 D51 0.55618 0.00000 0.00000 -0.00037 -0.00037 0.55581 D52 2.58557 0.00000 0.00000 -0.00037 -0.00037 2.58520 D53 0.61805 0.00000 0.00000 0.00007 0.00007 0.61811 D54 -2.71502 0.00000 0.00000 0.00019 0.00019 -2.71483 D55 -2.95011 0.00000 0.00000 -0.00021 -0.00021 -2.95033 D56 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00008 D57 -1.13608 0.00000 0.00000 -0.00006 -0.00006 -1.13614 D58 1.81404 0.00000 0.00000 0.00007 0.00007 1.81410 D59 -1.23830 0.00000 0.00000 -0.00021 -0.00021 -1.23850 D60 1.71182 0.00000 0.00000 -0.00008 -0.00008 1.71174 D61 -3.12259 -0.00001 0.00000 0.00013 0.00013 -3.12245 D62 -1.11678 0.00000 0.00000 0.00020 0.00020 -1.11658 D63 -1.00647 -0.00001 0.00000 0.00013 0.00013 -1.00634 D64 0.99933 -0.00001 0.00000 0.00020 0.00020 0.99954 D65 1.12314 0.00000 0.00000 0.00013 0.00013 1.12328 D66 3.12895 0.00000 0.00000 0.00020 0.00020 3.12915 D67 0.28382 0.00000 0.00000 -0.00018 -0.00018 0.28363 D68 2.44025 0.00000 0.00000 -0.00006 -0.00006 2.44019 D69 -0.39448 0.00000 0.00000 0.00023 0.00023 -0.39425 D70 -0.90307 0.00000 0.00000 0.00025 0.00025 -0.90282 D71 0.44060 0.00000 0.00000 0.00031 0.00031 0.44091 D72 1.89219 0.00000 0.00000 -0.00016 -0.00016 1.89203 D73 -0.09600 0.00000 0.00000 -0.00018 -0.00018 -0.09617 D74 -2.77907 0.00000 0.00000 0.00023 0.00023 -2.77884 D75 0.00000 0.00000 0.00000 -0.00023 -0.00023 -0.00023 D76 -1.92012 0.00000 0.00000 -0.00022 -0.00022 -1.92034 D77 1.80825 0.00000 0.00000 -0.00019 -0.00019 1.80806 D78 1.91960 0.00001 0.00000 0.00012 0.00012 1.91972 D79 -0.00052 0.00000 0.00000 0.00014 0.00014 -0.00038 D80 -2.55533 0.00000 0.00000 0.00016 0.00016 -2.55517 D81 -1.80652 0.00000 0.00000 -0.00048 -0.00048 -1.80700 D82 2.55655 0.00000 0.00000 -0.00046 -0.00046 2.55609 D83 0.00173 0.00000 0.00000 -0.00044 -0.00044 0.00130 D84 -2.51324 0.00000 0.00000 -0.00063 -0.00063 -2.51387 D85 -1.44284 -0.00001 0.00000 -0.00060 -0.00060 -1.44344 D86 1.22317 0.00000 0.00000 -0.00006 -0.00006 1.22311 D87 2.29357 0.00000 0.00000 -0.00003 -0.00003 2.29354 D88 2.17520 0.00000 0.00000 0.00015 0.00015 2.17535 D89 -1.88931 0.00000 0.00000 0.00016 0.00016 -1.88915 D90 0.15235 0.00000 0.00000 0.00015 0.00015 0.15250 D91 -0.15266 0.00000 0.00000 -0.00007 -0.00007 -0.15273 D92 -2.17550 0.00000 0.00000 -0.00007 -0.00007 -2.17557 D93 1.88892 0.00000 0.00000 -0.00006 -0.00006 1.88886 D94 -1.89166 0.00000 0.00000 -0.00017 -0.00017 -1.89183 D95 0.09682 0.00000 0.00000 -0.00004 -0.00004 0.09678 D96 2.77812 0.00000 0.00000 -0.00008 -0.00008 2.77804 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-2.590026D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.408 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1412 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5426 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1057 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1113 -DE/DX = 0.0 ! ! R10 R(4,5) 1.51 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1057 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1113 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R15 R(5,13) 2.1429 -DE/DX = 0.0 ! ! R16 R(5,22) 2.3594 -DE/DX = 0.0 ! ! R17 R(6,12) 1.086 -DE/DX = 0.0 ! ! R18 R(10,22) 2.3288 -DE/DX = 0.0 ! ! R19 R(11,22) 2.4142 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4114 -DE/DX = 0.0 ! ! R21 R(13,16) 1.3994 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0732 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4531 -DE/DX = 0.0 ! ! R24 R(15,17) 1.0972 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0979 -DE/DX = 0.0 ! ! R26 R(15,19) 1.453 -DE/DX = 0.0 ! ! R27 R(16,19) 1.4115 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0388 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8905 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1485 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0004 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1181 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.5609 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.5082 -DE/DX = 0.0 ! ! A8 A(3,2,16) 95.2541 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.096 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8085 -DE/DX = 0.0 ! ! A11 A(2,3,9) 111.092 -DE/DX = 0.0 ! ! A12 A(2,3,21) 107.6461 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.4151 -DE/DX = 0.0 ! ! A14 A(4,3,21) 109.2102 -DE/DX = 0.0 ! ! A15 A(9,3,21) 105.3408 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8099 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.4155 -DE/DX = 0.0 ! ! A18 A(3,4,20) 109.2101 -DE/DX = 0.0 ! ! A19 A(5,4,10) 111.0908 -DE/DX = 0.0 ! ! A20 A(5,4,20) 107.6447 -DE/DX = 0.0 ! ! A21 A(10,4,20) 105.3415 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.0122 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.5144 -DE/DX = 0.0 ! ! A24 A(4,5,13) 95.2265 -DE/DX = 0.0 ! ! A25 A(4,5,22) 85.5546 -DE/DX = 0.0 ! ! A26 A(6,5,11) 120.1301 -DE/DX = 0.0 ! ! A27 A(6,5,13) 97.5148 -DE/DX = 0.0 ! ! A28 A(6,5,22) 124.0027 -DE/DX = 0.0 ! ! A29 A(11,5,13) 98.0978 -DE/DX = 0.0 ! ! A30 A(1,6,5) 118.0441 -DE/DX = 0.0 ! ! A31 A(1,6,12) 120.1441 -DE/DX = 0.0 ! ! A32 A(5,6,12) 120.8904 -DE/DX = 0.0 ! ! A33 A(4,10,22) 97.2377 -DE/DX = 0.0 ! ! A34 A(5,13,14) 101.8999 -DE/DX = 0.0 ! ! A35 A(5,13,16) 107.8575 -DE/DX = 0.0 ! ! A36 A(14,13,16) 109.224 -DE/DX = 0.0 ! ! A37 A(14,13,22) 111.5924 -DE/DX = 0.0 ! ! A38 A(16,13,22) 131.7684 -DE/DX = 0.0 ! ! A39 A(13,14,15) 107.13 -DE/DX = 0.0 ! ! A40 A(14,15,17) 108.0654 -DE/DX = 0.0 ! ! A41 A(14,15,18) 108.7102 -DE/DX = 0.0 ! ! A42 A(14,15,19) 106.4982 -DE/DX = 0.0 ! ! A43 A(17,15,18) 116.3559 -DE/DX = 0.0 ! ! A44 A(17,15,19) 108.0664 -DE/DX = 0.0 ! ! A45 A(18,15,19) 108.7173 -DE/DX = 0.0 ! ! A46 A(2,16,13) 107.8651 -DE/DX = 0.0 ! ! A47 A(2,16,19) 101.9274 -DE/DX = 0.0 ! ! A48 A(2,16,23) 87.8673 -DE/DX = 0.0 ! ! A49 A(13,16,19) 109.2113 -DE/DX = 0.0 ! ! A50 A(13,16,23) 131.7452 -DE/DX = 0.0 ! ! A51 A(19,16,23) 111.569 -DE/DX = 0.0 ! ! A52 A(15,19,16) 107.1301 -DE/DX = 0.0 ! ! A53 A(5,22,10) 55.1106 -DE/DX = 0.0 ! ! A54 A(10,22,11) 63.5782 -DE/DX = 0.0 ! ! A55 A(10,22,13) 101.9683 -DE/DX = 0.0 ! ! A56 A(11,22,13) 83.9728 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -35.4527 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.0692 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 65.1094 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 155.522 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0439 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -103.9159 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0291 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.0852 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.1388 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0246 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.723 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 158.3188 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -86.8307 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -169.7166 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.1207 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 69.7298 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -68.1457 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) 56.4501 -DE/DX = 0.0 ! ! D19 D(16,2,3,21) 171.3006 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -57.2576 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 57.6676 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) 169.2678 -DE/DX = 0.0 ! ! D23 D(3,2,16,13) 63.9892 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 178.9144 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -69.4854 -DE/DX = 0.0 ! ! D26 D(8,2,16,13) -179.2741 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -64.3488 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 47.2514 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0011 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 124.9639 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -119.655 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -124.9663 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0013 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 115.3798 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 119.6536 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -115.3814 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) -0.0003 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -33.7107 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 169.6497 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 68.0896 -DE/DX = 0.0 ! ! D41 D(3,4,5,22) 93.3648 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -158.3072 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 45.0532 -DE/DX = 0.0 ! ! D44 D(10,4,5,13) -56.5069 -DE/DX = 0.0 ! ! D45 D(10,4,5,22) -31.2318 -DE/DX = 0.0 ! ! D46 D(20,4,5,6) 86.8428 -DE/DX = 0.0 ! ! D47 D(20,4,5,11) -69.7968 -DE/DX = 0.0 ! ! D48 D(20,4,5,13) -171.3569 -DE/DX = 0.0 ! ! D49 D(20,4,5,22) -146.0817 -DE/DX = 0.0 ! ! D50 D(3,4,10,22) -94.0716 -DE/DX = 0.0 ! ! D51 D(5,4,10,22) 31.8666 -DE/DX = 0.0 ! ! D52 D(20,4,10,22) 148.1424 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 35.4115 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -155.5592 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) -169.0289 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 0.0004 -DE/DX = 0.0 ! ! D57 D(13,5,6,1) -65.0928 -DE/DX = 0.0 ! ! D58 D(13,5,6,12) 103.9366 -DE/DX = 0.0 ! ! D59 D(22,5,6,1) -70.9493 -DE/DX = 0.0 ! ! D60 D(22,5,6,12) 98.08 -DE/DX = 0.0 ! ! D61 D(4,5,13,14) -178.9109 -DE/DX = 0.0 ! ! D62 D(4,5,13,16) -63.9868 -DE/DX = 0.0 ! ! D63 D(6,5,13,14) -57.6665 -DE/DX = 0.0 ! ! D64 D(6,5,13,16) 57.2577 -DE/DX = 0.0 ! ! D65 D(11,5,13,14) 64.3513 -DE/DX = 0.0 ! ! D66 D(11,5,13,16) 179.2754 -DE/DX = 0.0 ! ! D67 D(4,5,22,10) 16.2615 -DE/DX = 0.0 ! ! D68 D(6,5,22,10) 139.8158 -DE/DX = 0.0 ! ! D69 D(4,10,22,5) -22.6021 -DE/DX = 0.0 ! ! D70 D(4,10,22,11) -51.7421 -DE/DX = 0.0 ! ! D71 D(4,10,22,13) 25.2444 -DE/DX = 0.0 ! ! D72 D(5,13,14,15) 108.4144 -DE/DX = 0.0 ! ! D73 D(16,13,14,15) -5.5003 -DE/DX = 0.0 ! ! D74 D(22,13,14,15) -159.2291 -DE/DX = 0.0 ! ! D75 D(5,13,16,2) 0.0 -DE/DX = 0.0 ! ! D76 D(5,13,16,19) -110.0148 -DE/DX = 0.0 ! ! D77 D(5,13,16,23) 103.605 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) 109.9852 -DE/DX = 0.0 ! ! D79 D(14,13,16,19) -0.0296 -DE/DX = 0.0 ! ! D80 D(14,13,16,23) -146.4098 -DE/DX = 0.0 ! ! D81 D(22,13,16,2) -103.5057 -DE/DX = 0.0 ! ! D82 D(22,13,16,19) 146.4795 -DE/DX = 0.0 ! ! D83 D(22,13,16,23) 0.0994 -DE/DX = 0.0 ! ! D84 D(14,13,22,10) -143.9981 -DE/DX = 0.0 ! ! D85 D(14,13,22,11) -82.6687 -DE/DX = 0.0 ! ! D86 D(16,13,22,10) 70.0824 -DE/DX = 0.0 ! ! D87 D(16,13,22,11) 131.4118 -DE/DX = 0.0 ! ! D88 D(13,14,15,17) 124.63 -DE/DX = 0.0 ! ! D89 D(13,14,15,18) -108.2496 -DE/DX = 0.0 ! ! D90 D(13,14,15,19) 8.7292 -DE/DX = 0.0 ! ! D91 D(14,15,19,16) -8.7467 -DE/DX = 0.0 ! ! D92 D(17,15,19,16) -124.6469 -DE/DX = 0.0 ! ! D93 D(18,15,19,16) 108.2274 -DE/DX = 0.0 ! ! D94 D(2,16,19,15) -108.3839 -DE/DX = 0.0 ! ! D95 D(13,16,19,15) 5.5475 -DE/DX = 0.0 ! ! D96 D(23,16,19,15) 159.1745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592194 0.701381 1.455111 2 6 0 0.986535 1.356655 0.296302 3 6 0 2.081469 0.774068 -0.565227 4 6 0 2.083312 -0.768484 -0.567940 5 6 0 0.989876 -1.356709 0.291486 6 6 0 0.593650 -0.706615 1.452428 7 1 0 0.126424 1.244781 2.271918 8 1 0 0.831630 2.430126 0.195740 9 1 0 2.022870 1.161505 -1.599161 10 1 0 2.025610 -1.152433 -1.603244 11 1 0 0.836713 -2.429958 0.186378 12 1 0 0.128628 -1.254024 2.267009 13 6 0 -0.618912 -0.698057 -0.961558 14 8 0 -1.747973 -1.165122 -0.255165 15 6 0 -2.406386 -0.002585 0.316261 16 6 0 -0.619944 0.701296 -0.958536 17 1 0 -3.450476 -0.002958 -0.020822 18 1 0 -2.244807 -0.004633 1.402158 19 8 0 -1.750284 1.163403 -0.250577 20 1 0 3.055620 -1.133670 -0.172688 21 1 0 3.052893 1.140183 -0.168687 22 1 0 -0.287107 -1.411116 -1.691764 23 1 0 -0.290318 1.417714 -1.686540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388427 0.000000 3 C 2.510974 1.510139 0.000000 4 C 2.911472 2.542843 1.542556 0.000000 5 C 2.397480 2.713370 2.542783 1.510041 0.000000 6 C 1.407999 2.397513 2.911522 2.510937 1.388310 7 H 1.086001 2.157630 3.477522 3.993424 3.381628 8 H 2.152186 1.089242 2.209908 3.518667 3.791349 9 H 3.403987 2.169068 1.105695 2.189047 3.314065 10 H 3.852900 3.314132 2.189065 1.105712 2.168980 11 H 3.387441 3.791170 3.518538 2.209864 1.089206 12 H 2.167412 3.381617 3.993533 3.477567 2.157541 13 C 3.043928 2.895084 3.101014 2.731649 2.142928 14 O 3.447500 3.760453 4.303628 3.864439 2.798455 15 C 3.283905 3.655112 4.639079 4.639590 3.656345 16 C 2.700921 2.141236 2.730864 3.101679 2.896457 17 H 4.360924 4.651471 5.612714 5.613214 4.652624 18 H 2.924010 3.676628 4.815977 4.816364 3.677618 19 O 2.934288 2.797607 3.864313 4.304575 3.762084 20 H 3.476437 3.271511 2.177734 1.111292 2.128967 21 H 2.980655 2.129063 1.111282 2.177728 3.271431 22 H 3.890841 3.638012 3.413835 2.700897 2.359434 23 H 3.340948 2.359183 2.701295 3.415383 3.639904 6 7 8 9 10 6 C 0.000000 7 H 2.167443 0.000000 8 H 3.387483 2.492564 0.000000 9 H 3.852887 4.311461 2.500025 0.000000 10 H 3.403879 4.936640 4.182900 2.313943 0.000000 11 H 2.152179 4.284588 4.860095 4.182550 2.499659 12 H 1.086022 2.498810 4.284545 4.936618 4.311347 13 C 2.701427 3.845193 3.637160 3.292950 2.758934 14 O 2.934161 3.963224 4.447861 4.630202 4.007169 15 C 3.284319 3.434479 4.051833 4.964097 4.964800 16 C 3.044302 3.359803 2.535403 2.758018 3.294073 17 H 4.361256 4.428061 4.929830 5.814177 5.814884 18 H 2.924405 2.817845 4.104626 5.346107 5.346620 19 O 3.448365 3.145098 2.910338 4.006916 4.631434 20 H 2.980717 4.495922 4.216932 2.892962 1.762885 21 H 3.476571 3.812048 2.594373 1.762855 2.892982 22 H 3.340360 4.789110 4.423729 3.458750 2.328823 23 H 3.891952 3.984089 2.413860 2.328973 3.460652 11 12 13 14 15 11 H 0.000000 12 H 2.492635 0.000000 13 C 2.536944 3.360292 0.000000 14 O 2.911249 3.144980 1.411353 0.000000 15 C 4.052987 3.434794 2.304683 1.453109 0.000000 16 C 3.638328 3.845488 1.399357 2.291439 2.304762 17 H 4.930847 4.428241 3.063642 2.074623 1.097155 18 H 4.105617 2.818180 2.951529 2.083339 1.097855 19 O 4.449239 3.963900 2.291404 2.328530 1.453032 20 H 2.594771 3.812334 3.783419 4.804404 5.599280 21 H 4.217040 4.496238 4.182095 5.326370 5.598644 22 H 2.414215 3.983641 1.073195 2.063603 3.241522 23 H 4.425223 4.790015 2.260544 3.293119 3.241327 16 17 18 19 20 16 C 0.000000 17 H 3.063853 0.000000 18 H 2.951507 1.865078 0.000000 19 O 1.411530 2.074569 2.083361 0.000000 20 H 4.182635 6.605366 5.643527 5.327226 0.000000 21 H 3.782356 6.604729 5.643029 4.803931 2.273858 22 H 2.260683 3.844718 3.922134 3.293335 3.682173 23 H 1.073265 3.844415 3.922136 2.063532 4.471757 21 22 23 21 H 0.000000 22 H 4.470402 0.000000 23 H 3.682113 2.828836 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.599973 0.702820 1.453090 2 6 0 0.989628 1.356496 0.291796 3 6 0 2.080487 0.772281 -0.573790 4 6 0 2.081478 -0.770274 -0.574669 5 6 0 0.991469 -1.356873 0.290205 6 6 0 0.600650 -0.705178 1.452082 7 1 0 0.138056 1.247449 2.271265 8 1 0 0.834872 2.429931 0.190626 9 1 0 2.017604 1.158517 -1.607921 10 1 0 2.019065 -1.155425 -1.609253 11 1 0 0.837266 -2.430162 0.187046 12 1 0 0.138876 -1.251360 2.269330 13 6 0 -0.622393 -0.698830 -0.956618 14 8 0 -1.748626 -1.164431 -0.244765 15 6 0 -2.403914 -0.000852 0.328130 16 6 0 -0.622650 0.700526 -0.955262 17 1 0 -3.449461 -0.001053 -0.004410 18 1 0 -2.237616 -0.001695 1.413316 19 8 0 -1.749649 1.164098 -0.242948 20 1 0 3.055297 -1.135525 -0.183212 21 1 0 3.053826 1.138333 -0.181914 22 1 0 -0.294156 -1.412941 -1.687408 23 1 0 -0.295802 1.415894 -1.685547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532752 1.0814673 0.9943311 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08676 -1.05742 -0.96427 -0.95367 Alpha occ. eigenvalues -- -0.94492 -0.86782 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55265 -0.52880 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49384 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16242 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18488 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174663 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096482 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264598 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096905 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174247 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856678 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867953 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870738 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870745 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867927 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856706 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993890 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.425772 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786544 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993854 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873666 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425951 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857820 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857819 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.825300 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825338 Mulliken charges: 1 1 C -0.174663 2 C -0.096482 3 C -0.264598 4 C -0.264497 5 C -0.096905 6 C -0.174247 7 H 0.143322 8 H 0.132047 9 H 0.129262 10 H 0.129255 11 H 0.132073 12 H 0.143294 13 C 0.006110 14 O -0.425772 15 C 0.213456 16 C 0.006146 17 H 0.128093 18 H 0.126334 19 O -0.425951 20 H 0.142180 21 H 0.142181 22 H 0.174700 23 H 0.174662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031341 2 C 0.035565 3 C 0.006845 4 C 0.006937 5 C 0.035168 6 C -0.030953 13 C 0.180810 14 O -0.425772 15 C 0.467883 16 C 0.180808 19 O -0.425951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1528 Y= 0.0005 Z= -0.8207 Tot= 1.4151 N-N= 3.821427619801D+02 E-N=-6.880781803927D+02 KE=-3.752889206426D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C9H12O2|KK3015|22-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.5921942251,0.7013805879,1.455 1113809|C,0.9865351099,1.3566549819,0.2963018901|C,2.0814686917,0.7740 684944,-0.5652269733|C,2.0833117398,-0.7684838466,-0.567940083|C,0.989 8763679,-1.3567091737,0.2914858374|C,0.59365022,-0.7066147132,1.452428 0435|H,0.1264242005,1.2447805673,2.2719180329|H,0.8316295614,2.4301256 955,0.1957396475|H,2.0228703545,1.1615047707,-1.5991612504|H,2.0256104 555,-1.1524326687,-1.6032437993|H,0.8367134869,-2.4299579914,0.1863782 732|H,0.1286281892,-1.2540235816,2.2670087419|C,-0.6189118692,-0.69805 69089,-0.9615581731|O,-1.7479725705,-1.1651217723,-0.2551653899|C,-2.4 063858047,-0.002585269,0.3162605808|C,-0.6199442021,0.7012961482,-0.95 85362221|H,-3.4504760904,-0.0029583597,-0.0208222952|H,-2.2448065853,- 0.0046327391,1.4021581557|O,-1.7502843934,1.1634028974,-0.2505773662|H ,3.0556203511,-1.1336704168,-0.1726879331|H,3.052892629,1.1401826866,- 0.1686869179|H,-0.2871073882,-1.4111160437,-1.6917643291|H,-0.29031767 88,1.4177136548,-1.686539851||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .0061537|RMSD=9.688e-009|RMSF=1.591e-005|Dipole=0.4549305,0.0008345,-0 .320927|PG=C01 [X(C9H12O2)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:50:49 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5921942251,0.7013805879,1.4551113809 C,0,0.9865351099,1.3566549819,0.2963018901 C,0,2.0814686917,0.7740684944,-0.5652269733 C,0,2.0833117398,-0.7684838466,-0.567940083 C,0,0.9898763679,-1.3567091737,0.2914858374 C,0,0.59365022,-0.7066147132,1.4524280435 H,0,0.1264242005,1.2447805673,2.2719180329 H,0,0.8316295614,2.4301256955,0.1957396475 H,0,2.0228703545,1.1615047707,-1.5991612504 H,0,2.0256104555,-1.1524326687,-1.6032437993 H,0,0.8367134869,-2.4299579914,0.1863782732 H,0,0.1286281892,-1.2540235816,2.2670087419 C,0,-0.6189118692,-0.6980569089,-0.9615581731 O,0,-1.7479725705,-1.1651217723,-0.2551653899 C,0,-2.4063858047,-0.002585269,0.3162605808 C,0,-0.6199442021,0.7012961482,-0.9585362221 H,0,-3.4504760904,-0.0029583597,-0.0208222952 H,0,-2.2448065853,-0.0046327391,1.4021581557 O,0,-1.7502843934,1.1634028974,-0.2505773662 H,0,3.0556203511,-1.1336704168,-0.1726879331 H,0,3.052892629,1.1401826866,-0.1686869179 H,0,-0.2871073882,-1.4111160437,-1.6917643291 H,0,-0.2903176788,1.4177136548,-1.686539851 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1412 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5426 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1057 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1113 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.51 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(5,13) 2.1429 calculate D2E/DX2 analytically ! ! R16 R(5,22) 2.3594 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.086 calculate D2E/DX2 analytically ! ! R18 R(10,22) 2.3288 calculate D2E/DX2 analytically ! ! R19 R(11,22) 2.4142 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4114 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(13,22) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.453 calculate D2E/DX2 analytically ! ! R27 R(16,19) 1.4115 calculate D2E/DX2 analytically ! ! R28 R(16,23) 1.0733 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0388 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8905 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1485 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0004 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1181 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.5609 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.5082 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 95.2541 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.096 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8085 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 111.092 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 107.6461 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.4151 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.2102 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 105.3408 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8099 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.4155 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.2101 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 111.0908 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 107.6447 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.3415 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.0122 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.5144 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 95.2265 calculate D2E/DX2 analytically ! ! A25 A(4,5,22) 85.5546 calculate D2E/DX2 analytically ! ! A26 A(6,5,11) 120.1301 calculate D2E/DX2 analytically ! ! A27 A(6,5,13) 97.5148 calculate D2E/DX2 analytically ! ! A28 A(6,5,22) 124.0027 calculate D2E/DX2 analytically ! ! A29 A(11,5,13) 98.0978 calculate D2E/DX2 analytically ! ! A30 A(1,6,5) 118.0441 calculate D2E/DX2 analytically ! ! A31 A(1,6,12) 120.1441 calculate D2E/DX2 analytically ! ! A32 A(5,6,12) 120.8904 calculate D2E/DX2 analytically ! ! A33 A(4,10,22) 97.2377 calculate D2E/DX2 analytically ! ! A34 A(5,13,14) 101.8999 calculate D2E/DX2 analytically ! ! A35 A(5,13,16) 107.8575 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 109.224 calculate D2E/DX2 analytically ! ! A37 A(14,13,22) 111.5924 calculate D2E/DX2 analytically ! ! A38 A(16,13,22) 131.7684 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 107.13 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 108.0654 calculate D2E/DX2 analytically ! ! A41 A(14,15,18) 108.7102 calculate D2E/DX2 analytically ! ! A42 A(14,15,19) 106.4982 calculate D2E/DX2 analytically ! ! A43 A(17,15,18) 116.3559 calculate D2E/DX2 analytically ! ! A44 A(17,15,19) 108.0664 calculate D2E/DX2 analytically ! ! A45 A(18,15,19) 108.7173 calculate D2E/DX2 analytically ! ! A46 A(2,16,13) 107.8651 calculate D2E/DX2 analytically ! ! A47 A(2,16,19) 101.9274 calculate D2E/DX2 analytically ! ! A48 A(2,16,23) 87.8673 calculate D2E/DX2 analytically ! ! A49 A(13,16,19) 109.2113 calculate D2E/DX2 analytically ! ! A50 A(13,16,23) 131.7452 calculate D2E/DX2 analytically ! ! A51 A(19,16,23) 111.569 calculate D2E/DX2 analytically ! ! A52 A(15,19,16) 107.1301 calculate D2E/DX2 analytically ! ! A53 A(5,22,10) 55.1106 calculate D2E/DX2 analytically ! ! A54 A(10,22,11) 63.5782 calculate D2E/DX2 analytically ! ! A55 A(10,22,13) 101.9683 calculate D2E/DX2 analytically ! ! A56 A(11,22,13) 83.9728 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -35.4527 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.0692 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 65.1094 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 155.522 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0439 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -103.9159 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0291 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.0852 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.1388 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0246 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.723 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 158.3188 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -86.8307 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -169.7166 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.1207 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 69.7298 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -68.1457 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) 56.4501 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,21) 171.3006 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -57.2576 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 57.6676 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) 169.2678 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,13) 63.9892 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 178.9144 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -69.4854 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,13) -179.2741 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -64.3488 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 47.2514 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0011 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 124.9639 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -119.655 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -124.9663 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0013 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 115.3798 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 119.6536 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -115.3814 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) -0.0003 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -33.7107 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 169.6497 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 68.0896 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,22) 93.3648 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -158.3072 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) 45.0532 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,13) -56.5069 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,22) -31.2318 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,6) 86.8428 calculate D2E/DX2 analytically ! ! D47 D(20,4,5,11) -69.7968 calculate D2E/DX2 analytically ! ! D48 D(20,4,5,13) -171.3569 calculate D2E/DX2 analytically ! ! D49 D(20,4,5,22) -146.0817 calculate D2E/DX2 analytically ! ! D50 D(3,4,10,22) -94.0716 calculate D2E/DX2 analytically ! ! D51 D(5,4,10,22) 31.8666 calculate D2E/DX2 analytically ! ! D52 D(20,4,10,22) 148.1424 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 35.4115 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -155.5592 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) -169.0289 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,1) -65.0928 calculate D2E/DX2 analytically ! ! D58 D(13,5,6,12) 103.9366 calculate D2E/DX2 analytically ! ! D59 D(22,5,6,1) -70.9493 calculate D2E/DX2 analytically ! ! D60 D(22,5,6,12) 98.08 calculate D2E/DX2 analytically ! ! D61 D(4,5,13,14) -178.9109 calculate D2E/DX2 analytically ! ! D62 D(4,5,13,16) -63.9868 calculate D2E/DX2 analytically ! ! D63 D(6,5,13,14) -57.6665 calculate D2E/DX2 analytically ! ! D64 D(6,5,13,16) 57.2577 calculate D2E/DX2 analytically ! ! D65 D(11,5,13,14) 64.3513 calculate D2E/DX2 analytically ! ! D66 D(11,5,13,16) 179.2754 calculate D2E/DX2 analytically ! ! D67 D(4,5,22,10) 16.2615 calculate D2E/DX2 analytically ! ! D68 D(6,5,22,10) 139.8158 calculate D2E/DX2 analytically ! ! D69 D(4,10,22,5) -22.6021 calculate D2E/DX2 analytically ! ! D70 D(4,10,22,11) -51.7421 calculate D2E/DX2 analytically ! ! D71 D(4,10,22,13) 25.2444 calculate D2E/DX2 analytically ! ! D72 D(5,13,14,15) 108.4144 calculate D2E/DX2 analytically ! ! D73 D(16,13,14,15) -5.5003 calculate D2E/DX2 analytically ! ! D74 D(22,13,14,15) -159.2291 calculate D2E/DX2 analytically ! ! D75 D(5,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D76 D(5,13,16,19) -110.0148 calculate D2E/DX2 analytically ! ! D77 D(5,13,16,23) 103.605 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) 109.9852 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,19) -0.0296 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,23) -146.4098 calculate D2E/DX2 analytically ! ! D81 D(22,13,16,2) -103.5057 calculate D2E/DX2 analytically ! ! D82 D(22,13,16,19) 146.4795 calculate D2E/DX2 analytically ! ! D83 D(22,13,16,23) 0.0994 calculate D2E/DX2 analytically ! ! D84 D(14,13,22,10) -143.9981 calculate D2E/DX2 analytically ! ! D85 D(14,13,22,11) -82.6687 calculate D2E/DX2 analytically ! ! D86 D(16,13,22,10) 70.0824 calculate D2E/DX2 analytically ! ! D87 D(16,13,22,11) 131.4118 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,17) 124.63 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,18) -108.2496 calculate D2E/DX2 analytically ! ! D90 D(13,14,15,19) 8.7292 calculate D2E/DX2 analytically ! ! D91 D(14,15,19,16) -8.7467 calculate D2E/DX2 analytically ! ! D92 D(17,15,19,16) -124.6469 calculate D2E/DX2 analytically ! ! D93 D(18,15,19,16) 108.2274 calculate D2E/DX2 analytically ! ! D94 D(2,16,19,15) -108.3839 calculate D2E/DX2 analytically ! ! D95 D(13,16,19,15) 5.5475 calculate D2E/DX2 analytically ! ! D96 D(23,16,19,15) 159.1745 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 0.592194 0.701381 1.455111 2 6 0 0.986535 1.356655 0.296302 3 6 0 2.081469 0.774068 -0.565227 4 6 0 2.083312 -0.768484 -0.567940 5 6 0 0.989876 -1.356709 0.291486 6 6 0 0.593650 -0.706615 1.452428 7 1 0 0.126424 1.244781 2.271918 8 1 0 0.831630 2.430126 0.195740 9 1 0 2.022870 1.161505 -1.599161 10 1 0 2.025610 -1.152433 -1.603244 11 1 0 0.836713 -2.429958 0.186378 12 1 0 0.128628 -1.254024 2.267009 13 6 0 -0.618912 -0.698057 -0.961558 14 8 0 -1.747973 -1.165122 -0.255165 15 6 0 -2.406386 -0.002585 0.316261 16 6 0 -0.619944 0.701296 -0.958536 17 1 0 -3.450476 -0.002958 -0.020822 18 1 0 -2.244807 -0.004633 1.402158 19 8 0 -1.750284 1.163403 -0.250577 20 1 0 3.055620 -1.133670 -0.172688 21 1 0 3.052893 1.140183 -0.168687 22 1 0 -0.287107 -1.411116 -1.691764 23 1 0 -0.290318 1.417714 -1.686540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388427 0.000000 3 C 2.510974 1.510139 0.000000 4 C 2.911472 2.542843 1.542556 0.000000 5 C 2.397480 2.713370 2.542783 1.510041 0.000000 6 C 1.407999 2.397513 2.911522 2.510937 1.388310 7 H 1.086001 2.157630 3.477522 3.993424 3.381628 8 H 2.152186 1.089242 2.209908 3.518667 3.791349 9 H 3.403987 2.169068 1.105695 2.189047 3.314065 10 H 3.852900 3.314132 2.189065 1.105712 2.168980 11 H 3.387441 3.791170 3.518538 2.209864 1.089206 12 H 2.167412 3.381617 3.993533 3.477567 2.157541 13 C 3.043928 2.895084 3.101014 2.731649 2.142928 14 O 3.447500 3.760453 4.303628 3.864439 2.798455 15 C 3.283905 3.655112 4.639079 4.639590 3.656345 16 C 2.700921 2.141236 2.730864 3.101679 2.896457 17 H 4.360924 4.651471 5.612714 5.613214 4.652624 18 H 2.924010 3.676628 4.815977 4.816364 3.677618 19 O 2.934288 2.797607 3.864313 4.304575 3.762084 20 H 3.476437 3.271511 2.177734 1.111292 2.128967 21 H 2.980655 2.129063 1.111282 2.177728 3.271431 22 H 3.890841 3.638012 3.413835 2.700897 2.359434 23 H 3.340948 2.359183 2.701295 3.415383 3.639904 6 7 8 9 10 6 C 0.000000 7 H 2.167443 0.000000 8 H 3.387483 2.492564 0.000000 9 H 3.852887 4.311461 2.500025 0.000000 10 H 3.403879 4.936640 4.182900 2.313943 0.000000 11 H 2.152179 4.284588 4.860095 4.182550 2.499659 12 H 1.086022 2.498810 4.284545 4.936618 4.311347 13 C 2.701427 3.845193 3.637160 3.292950 2.758934 14 O 2.934161 3.963224 4.447861 4.630202 4.007169 15 C 3.284319 3.434479 4.051833 4.964097 4.964800 16 C 3.044302 3.359803 2.535403 2.758018 3.294073 17 H 4.361256 4.428061 4.929830 5.814177 5.814884 18 H 2.924405 2.817845 4.104626 5.346107 5.346620 19 O 3.448365 3.145098 2.910338 4.006916 4.631434 20 H 2.980717 4.495922 4.216932 2.892962 1.762885 21 H 3.476571 3.812048 2.594373 1.762855 2.892982 22 H 3.340360 4.789110 4.423729 3.458750 2.328823 23 H 3.891952 3.984089 2.413860 2.328973 3.460652 11 12 13 14 15 11 H 0.000000 12 H 2.492635 0.000000 13 C 2.536944 3.360292 0.000000 14 O 2.911249 3.144980 1.411353 0.000000 15 C 4.052987 3.434794 2.304683 1.453109 0.000000 16 C 3.638328 3.845488 1.399357 2.291439 2.304762 17 H 4.930847 4.428241 3.063642 2.074623 1.097155 18 H 4.105617 2.818180 2.951529 2.083339 1.097855 19 O 4.449239 3.963900 2.291404 2.328530 1.453032 20 H 2.594771 3.812334 3.783419 4.804404 5.599280 21 H 4.217040 4.496238 4.182095 5.326370 5.598644 22 H 2.414215 3.983641 1.073195 2.063603 3.241522 23 H 4.425223 4.790015 2.260544 3.293119 3.241327 16 17 18 19 20 16 C 0.000000 17 H 3.063853 0.000000 18 H 2.951507 1.865078 0.000000 19 O 1.411530 2.074569 2.083361 0.000000 20 H 4.182635 6.605366 5.643527 5.327226 0.000000 21 H 3.782356 6.604729 5.643029 4.803931 2.273858 22 H 2.260683 3.844718 3.922134 3.293335 3.682173 23 H 1.073265 3.844415 3.922136 2.063532 4.471757 21 22 23 21 H 0.000000 22 H 4.470402 0.000000 23 H 3.682113 2.828836 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.599973 0.702820 1.453090 2 6 0 0.989628 1.356496 0.291796 3 6 0 2.080487 0.772281 -0.573790 4 6 0 2.081478 -0.770274 -0.574669 5 6 0 0.991469 -1.356873 0.290205 6 6 0 0.600650 -0.705178 1.452082 7 1 0 0.138056 1.247449 2.271265 8 1 0 0.834872 2.429931 0.190626 9 1 0 2.017604 1.158517 -1.607921 10 1 0 2.019065 -1.155425 -1.609253 11 1 0 0.837266 -2.430162 0.187046 12 1 0 0.138876 -1.251360 2.269330 13 6 0 -0.622393 -0.698830 -0.956618 14 8 0 -1.748626 -1.164431 -0.244765 15 6 0 -2.403914 -0.000852 0.328130 16 6 0 -0.622650 0.700526 -0.955262 17 1 0 -3.449461 -0.001053 -0.004410 18 1 0 -2.237616 -0.001695 1.413316 19 8 0 -1.749649 1.164098 -0.242948 20 1 0 3.055297 -1.135525 -0.183212 21 1 0 3.053826 1.138333 -0.181914 22 1 0 -0.294156 -1.412941 -1.687408 23 1 0 -0.295802 1.415894 -1.685547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532752 1.0814673 0.9943311 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1427619801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615373442889E-02 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.53D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=9.95D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.00D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.10D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.26D-06 Max=5.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.94D-07 Max=6.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.55D-07 Max=2.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.94D-08 Max=5.25D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=8.93D-09 Max=1.72D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08676 -1.05742 -0.96427 -0.95367 Alpha occ. eigenvalues -- -0.94492 -0.86782 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55265 -0.52880 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49384 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16242 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18488 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174663 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096482 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264598 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096905 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174247 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856678 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867953 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870738 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870745 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867927 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856706 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993890 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.425772 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786544 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993854 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873666 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425951 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857820 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857819 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.825300 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825338 Mulliken charges: 1 1 C -0.174663 2 C -0.096482 3 C -0.264598 4 C -0.264497 5 C -0.096905 6 C -0.174247 7 H 0.143322 8 H 0.132047 9 H 0.129262 10 H 0.129255 11 H 0.132073 12 H 0.143294 13 C 0.006110 14 O -0.425772 15 C 0.213456 16 C 0.006146 17 H 0.128093 18 H 0.126334 19 O -0.425951 20 H 0.142180 21 H 0.142181 22 H 0.174700 23 H 0.174662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031341 2 C 0.035565 3 C 0.006845 4 C 0.006937 5 C 0.035168 6 C -0.030953 13 C 0.180810 14 O -0.425772 15 C 0.467883 16 C 0.180808 19 O -0.425951 APT charges: 1 1 C -0.221071 2 C -0.033509 3 C -0.275308 4 C -0.275251 5 C -0.034178 6 C -0.220027 7 H 0.156556 8 H 0.124049 9 H 0.120259 10 H 0.120273 11 H 0.123953 12 H 0.156456 13 C 0.147993 14 O -0.592584 15 C 0.387576 16 C 0.147055 17 H 0.104238 18 H 0.060232 19 O -0.592226 20 H 0.137803 21 H 0.137791 22 H 0.159867 23 H 0.160109 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064515 2 C 0.090540 3 C -0.017258 4 C -0.017175 5 C 0.089775 6 C -0.063571 13 C 0.307860 14 O -0.592584 15 C 0.552046 16 C 0.307164 19 O -0.592226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1528 Y= 0.0005 Z= -0.8207 Tot= 1.4151 N-N= 3.821427619801D+02 E-N=-6.880781803820D+02 KE=-3.752889206546D+01 Exact polarizability: 83.316 -0.010 86.561 2.891 0.017 76.889 Approx polarizability: 57.119 -0.012 83.076 0.853 0.026 68.599 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 --- -935.7169 -2.2872 -1.3084 -0.0178 0.0848 0.7403 Low frequencies --- 4.5886 77.1187 127.3643 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3987754 6.6464134 9.7259870 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 -- -935.7169 77.1186 127.3643 Red. masses -- 6.6539 3.9363 4.6096 Frc consts -- 3.4325 0.0138 0.0441 IR Inten -- 0.6387 0.0848 0.2466 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.06 0.09 0.12 -0.01 0.05 0.04 0.05 2 6 0.23 0.07 0.24 0.16 0.06 -0.01 0.20 0.10 0.16 3 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 0.13 0.06 0.12 4 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 -0.13 0.06 -0.12 5 6 0.23 -0.07 0.24 -0.16 0.06 0.01 -0.20 0.10 -0.16 6 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 -0.05 0.04 -0.05 7 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 0.05 0.01 0.08 8 1 0.03 0.02 0.00 0.26 0.07 -0.04 0.18 0.09 0.14 9 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 0.22 0.23 0.17 10 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 -0.22 0.23 -0.17 11 1 0.03 -0.02 0.00 -0.26 0.07 0.04 -0.18 0.09 -0.14 12 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 -0.05 0.01 -0.08 13 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 0.04 -0.12 0.08 14 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 -0.01 -0.06 0.11 15 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 16 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 -0.04 -0.12 -0.08 17 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 18 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.10 0.00 19 8 0.00 0.01 0.01 -0.03 -0.06 0.16 0.01 -0.06 -0.11 20 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 -0.17 -0.16 -0.20 21 1 0.03 -0.02 -0.06 0.09 -0.07 -0.25 0.17 -0.16 0.20 22 1 0.28 -0.13 0.30 0.08 0.18 -0.15 -0.16 -0.12 -0.03 23 1 0.28 0.13 0.30 -0.08 0.18 0.15 0.16 -0.12 0.03 4 5 6 A A A Frequencies -- 158.6517 182.4890 203.9854 Red. masses -- 2.9484 2.2880 3.5211 Frc consts -- 0.0437 0.0449 0.0863 IR Inten -- 3.2287 0.0949 7.7971 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.06 -0.05 0.07 -0.04 -0.13 0.00 -0.12 2 6 0.05 0.00 0.03 -0.05 0.01 -0.08 0.01 0.00 -0.07 3 6 -0.01 0.00 -0.05 0.09 -0.01 0.10 0.08 0.00 0.02 4 6 -0.01 0.00 -0.05 -0.09 -0.01 -0.10 0.08 0.00 0.02 5 6 0.05 0.00 0.03 0.05 0.01 0.08 0.01 0.00 -0.07 6 6 0.14 0.00 0.06 0.05 0.07 0.04 -0.13 0.00 -0.12 7 1 0.20 0.00 0.10 -0.12 0.09 -0.09 -0.25 0.00 -0.19 8 1 0.05 0.00 0.05 -0.07 0.00 -0.15 0.04 0.01 -0.09 9 1 -0.09 0.00 -0.05 0.39 0.13 0.14 0.17 0.00 0.02 10 1 -0.09 0.00 -0.05 -0.39 0.13 -0.14 0.16 0.00 0.02 11 1 0.05 0.00 0.05 0.07 0.00 0.15 0.04 -0.01 -0.09 12 1 0.20 0.00 0.10 0.12 0.09 0.09 -0.25 0.00 -0.19 13 6 0.01 0.00 0.09 -0.04 -0.02 -0.03 -0.02 0.00 0.00 14 8 -0.05 -0.01 0.00 -0.07 -0.02 -0.10 0.10 -0.01 0.19 15 6 -0.22 0.00 -0.21 0.00 -0.03 0.00 -0.11 0.00 -0.08 16 6 0.01 0.00 0.09 0.04 -0.02 0.03 -0.02 0.00 0.00 17 1 -0.12 0.00 -0.54 0.00 0.06 0.00 0.01 0.00 -0.47 18 1 -0.56 0.00 -0.16 0.00 -0.13 0.00 -0.52 0.00 -0.02 19 8 -0.05 0.01 0.00 0.07 -0.02 0.10 0.10 0.01 0.19 20 1 0.02 0.00 -0.13 -0.03 -0.17 -0.40 0.05 0.00 0.10 21 1 0.02 0.00 -0.13 0.03 -0.17 0.40 0.05 0.00 0.10 22 1 0.04 0.00 0.10 0.02 -0.04 0.01 -0.08 0.00 -0.02 23 1 0.04 0.00 0.10 -0.02 -0.04 -0.01 -0.08 0.00 -0.02 7 8 9 A A A Frequencies -- 224.7248 256.3596 359.3794 Red. masses -- 4.4955 4.4621 2.8998 Frc consts -- 0.1338 0.1728 0.2207 IR Inten -- 0.0086 6.4279 2.7719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 2 6 -0.01 -0.04 -0.04 0.08 -0.01 -0.08 0.11 0.02 0.06 3 6 0.06 -0.11 0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 4 6 -0.06 -0.11 -0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 5 6 0.01 -0.04 0.04 0.08 0.01 -0.08 0.11 -0.02 0.06 6 6 0.02 0.00 0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 7 1 -0.05 0.01 -0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 8 1 0.06 -0.04 -0.06 0.08 -0.01 -0.12 0.27 0.05 0.14 9 1 0.28 0.00 0.10 0.39 0.00 0.08 -0.21 -0.01 -0.09 10 1 -0.28 0.00 -0.10 0.39 0.00 0.08 -0.21 0.01 -0.09 11 1 -0.06 -0.04 0.06 0.08 0.01 -0.12 0.27 -0.05 0.14 12 1 0.05 0.01 0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 13 6 0.07 0.17 -0.01 -0.08 0.00 0.09 0.10 -0.01 0.15 14 8 0.24 0.02 0.12 -0.19 0.01 -0.06 -0.03 0.01 -0.04 15 6 0.00 -0.06 0.00 -0.09 0.00 0.09 0.01 0.00 0.02 16 6 -0.07 0.17 0.01 -0.08 0.00 0.09 0.10 0.01 0.15 17 1 0.00 -0.29 0.00 -0.16 0.00 0.29 -0.02 0.00 0.10 18 1 0.00 0.07 0.00 0.11 0.00 0.06 0.08 0.00 0.01 19 8 -0.24 0.02 -0.12 -0.20 -0.01 -0.06 -0.03 -0.01 -0.04 20 1 -0.03 -0.24 -0.29 0.15 0.00 0.26 0.06 -0.01 -0.30 21 1 0.03 -0.24 0.29 0.15 0.00 0.26 0.06 0.01 -0.30 22 1 0.13 0.24 -0.05 -0.06 0.01 0.09 0.12 0.01 0.14 23 1 -0.13 0.24 0.05 -0.06 -0.01 0.09 0.12 -0.01 0.14 10 11 12 A A A Frequencies -- 456.3157 527.1920 535.0378 Red. masses -- 2.5004 5.0178 4.4460 Frc consts -- 0.3068 0.8217 0.7499 IR Inten -- 0.5429 1.1938 1.6811 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 0.08 -0.02 0.14 0.17 0.13 -0.10 -0.06 2 6 -0.07 -0.02 -0.05 -0.11 0.03 0.11 0.00 -0.05 -0.08 3 6 0.00 0.03 0.01 -0.16 -0.18 0.12 0.06 0.09 -0.03 4 6 0.00 0.03 -0.01 0.16 -0.18 -0.12 -0.06 0.09 0.04 5 6 0.07 -0.02 0.05 0.11 0.03 -0.11 0.00 -0.05 0.08 6 6 -0.19 0.02 -0.08 0.02 0.14 -0.17 -0.12 -0.11 0.06 7 1 0.56 0.08 0.25 0.12 0.04 0.30 0.28 -0.02 -0.01 8 1 -0.07 -0.01 -0.02 -0.06 0.01 -0.08 -0.17 -0.07 -0.05 9 1 0.12 0.05 0.01 -0.19 -0.13 0.14 0.20 0.11 -0.03 10 1 -0.12 0.05 -0.01 0.19 -0.13 -0.14 -0.20 0.11 0.03 11 1 0.08 -0.01 0.02 0.06 0.01 0.08 0.17 -0.07 0.05 12 1 -0.56 0.08 -0.25 -0.12 0.04 -0.30 -0.28 -0.02 0.01 13 6 -0.09 -0.01 -0.08 0.12 -0.01 0.13 0.21 0.01 0.23 14 8 0.02 -0.02 0.03 -0.02 0.03 -0.05 -0.01 0.05 -0.08 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.09 -0.01 0.08 -0.12 -0.01 -0.13 -0.21 0.01 -0.23 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 -0.02 -0.02 -0.03 0.02 0.03 0.05 0.01 0.05 0.08 20 1 0.05 0.02 -0.14 0.19 -0.14 -0.17 -0.02 0.06 -0.09 21 1 -0.05 0.02 0.14 -0.19 -0.14 0.17 0.02 0.06 0.09 22 1 -0.02 -0.03 -0.01 0.14 -0.05 0.16 0.28 -0.05 0.29 23 1 0.02 -0.03 0.01 -0.14 -0.05 -0.16 -0.28 -0.05 -0.29 13 14 15 A A A Frequencies -- 569.9125 695.6764 769.1258 Red. masses -- 5.8601 6.8219 1.2592 Frc consts -- 1.1214 1.9452 0.4389 IR Inten -- 3.3556 0.4107 16.3655 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 3 6 -0.15 0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 4 6 -0.15 -0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 5 6 -0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 6 6 0.10 -0.02 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.10 -0.19 -0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 8 1 -0.03 0.33 0.03 0.04 0.03 0.05 0.05 0.04 0.02 9 1 0.07 -0.04 0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 10 1 0.07 0.04 0.08 -0.02 0.01 0.00 -0.36 0.26 -0.02 11 1 -0.03 -0.33 0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 12 1 0.10 0.19 -0.05 0.03 0.01 0.02 0.08 0.02 0.04 13 6 0.06 0.00 0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 14 8 0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 15 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 0.00 0.00 16 6 0.06 0.00 0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 17 1 0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 18 1 0.02 0.00 -0.01 -0.43 0.00 0.22 0.00 0.00 0.00 19 8 0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 20 1 -0.13 0.12 0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 21 1 -0.13 -0.12 0.23 0.00 0.00 -0.02 0.09 0.25 -0.35 22 1 0.12 0.02 0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 23 1 0.12 -0.02 0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 16 17 18 A A A Frequencies -- 778.1846 788.7052 824.0963 Red. masses -- 5.5403 1.1473 2.2546 Frc consts -- 1.9767 0.4205 0.9021 IR Inten -- 1.1555 50.1039 16.0153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 2 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 3 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 4 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 5 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 6 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 7 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 8 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 9 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 10 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.10 -0.05 0.00 11 1 -0.28 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 12 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 13 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 14 8 -0.16 -0.14 0.09 -0.01 -0.01 0.01 0.01 0.03 -0.01 15 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 16 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 17 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 18 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 20 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 21 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 22 1 -0.16 0.26 0.14 -0.11 0.01 -0.10 -0.26 0.10 -0.36 23 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 19 20 21 A A A Frequencies -- 860.8240 862.2019 931.7600 Red. masses -- 1.3632 1.1640 1.6623 Frc consts -- 0.5951 0.5098 0.8503 IR Inten -- 18.4190 14.0809 1.7937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.05 -0.01 0.03 0.11 -0.04 -0.03 2 6 -0.01 -0.07 0.00 0.03 0.03 0.02 0.01 0.08 0.01 3 6 0.02 0.02 -0.02 -0.02 0.01 -0.01 -0.02 -0.04 0.06 4 6 -0.02 0.02 0.01 -0.02 -0.01 -0.02 0.02 -0.03 -0.06 5 6 0.01 -0.08 0.01 0.03 -0.02 0.02 -0.01 0.08 -0.01 6 6 0.01 0.04 -0.04 0.04 0.01 0.04 -0.11 -0.04 0.03 7 1 -0.05 0.05 0.00 -0.35 -0.06 -0.15 -0.26 -0.07 -0.21 8 1 -0.17 -0.10 -0.13 0.11 0.05 0.12 -0.48 -0.03 -0.26 9 1 0.02 0.03 -0.01 0.08 0.11 0.03 -0.16 -0.07 0.05 10 1 -0.01 0.01 0.02 0.08 -0.12 0.03 0.16 -0.07 -0.05 11 1 0.19 -0.11 0.15 0.08 -0.03 0.09 0.49 -0.03 0.27 12 1 -0.02 0.06 -0.04 -0.35 0.05 -0.15 0.26 -0.07 0.21 13 6 0.06 0.01 0.02 0.00 -0.03 -0.02 -0.01 0.02 -0.01 14 8 -0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 15 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.06 0.01 -0.03 0.01 0.02 -0.01 0.01 0.02 0.01 17 1 0.00 0.06 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 20 1 -0.01 0.07 0.04 0.01 0.13 0.08 -0.04 -0.06 0.08 21 1 0.01 0.04 -0.02 0.01 -0.14 0.08 0.04 -0.06 -0.08 22 1 -0.43 0.27 -0.46 -0.31 0.13 -0.32 -0.04 0.01 -0.01 23 1 0.36 0.24 0.39 -0.39 -0.18 -0.40 0.05 0.01 0.02 22 23 24 A A A Frequencies -- 945.5665 958.4811 970.0143 Red. masses -- 1.4369 1.4857 2.0524 Frc consts -- 0.7569 0.8042 1.1378 IR Inten -- 0.0793 0.0000 56.4815 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.01 -0.10 -0.02 -0.06 0.00 0.00 -0.01 2 6 -0.03 -0.06 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 3 6 -0.04 -0.06 0.05 0.05 -0.01 0.05 0.00 0.00 0.01 4 6 -0.04 0.06 0.05 -0.05 -0.01 -0.05 0.00 0.00 -0.01 5 6 -0.03 0.05 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 6 6 0.07 0.01 -0.01 0.10 -0.02 0.06 0.00 0.00 0.01 7 1 -0.24 -0.01 -0.17 0.50 0.01 0.25 0.01 0.00 0.00 8 1 0.46 0.05 0.22 -0.22 -0.02 -0.16 -0.03 -0.01 -0.03 9 1 -0.05 -0.16 0.00 -0.18 -0.05 0.03 -0.04 0.01 0.02 10 1 -0.05 0.16 0.00 0.18 -0.05 -0.03 0.04 0.01 -0.02 11 1 0.46 -0.05 0.22 0.22 -0.02 0.16 0.03 -0.01 0.03 12 1 -0.24 0.01 -0.18 -0.50 0.01 -0.25 -0.02 0.00 0.00 13 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.04 0.01 -0.02 14 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.12 0.00 15 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.22 0.00 16 6 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.04 0.00 0.02 17 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 18 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 19 8 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 20 1 -0.08 -0.08 0.03 -0.14 -0.04 0.20 -0.02 -0.01 0.02 21 1 -0.08 0.08 0.03 0.14 -0.04 -0.20 0.02 -0.01 -0.02 22 1 0.12 -0.17 0.20 -0.02 -0.01 0.01 0.39 0.30 -0.14 23 1 0.12 0.17 0.20 0.02 -0.01 -0.01 -0.39 0.30 0.14 25 26 27 A A A Frequencies -- 992.3962 997.4196 1006.3423 Red. masses -- 1.4930 2.3960 1.6744 Frc consts -- 0.8663 1.4044 0.9991 IR Inten -- 0.7648 4.0065 0.6918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.04 -0.05 -0.01 0.03 2 6 0.01 -0.01 0.00 -0.10 0.07 0.02 0.03 0.06 0.05 3 6 -0.01 -0.02 0.01 0.11 0.15 -0.08 -0.01 -0.01 -0.14 4 6 -0.01 0.02 0.01 0.11 -0.15 -0.08 0.01 -0.01 0.14 5 6 0.01 0.01 0.00 -0.10 -0.07 0.02 -0.03 0.06 -0.05 6 6 0.00 0.00 0.00 0.01 0.02 0.04 0.05 -0.02 -0.03 7 1 0.02 0.01 -0.01 -0.17 -0.13 0.03 0.02 -0.18 0.17 8 1 0.01 -0.01 -0.05 -0.03 0.12 0.44 -0.33 -0.02 -0.13 9 1 -0.01 -0.02 0.01 0.08 0.12 -0.06 0.42 -0.12 -0.16 10 1 -0.01 0.02 0.01 0.07 -0.12 -0.06 -0.42 -0.12 0.16 11 1 0.01 0.01 -0.05 -0.03 -0.13 0.44 0.33 -0.02 0.12 12 1 0.02 -0.01 -0.01 -0.17 0.13 0.03 -0.01 -0.18 -0.17 13 6 -0.02 0.00 0.01 -0.01 -0.02 -0.04 -0.02 0.01 0.00 14 8 -0.02 0.00 -0.05 -0.03 -0.02 0.01 0.01 -0.01 0.00 15 6 0.12 0.00 0.14 0.05 0.00 0.01 0.00 0.01 0.00 16 6 -0.02 0.00 0.01 -0.01 0.02 -0.04 0.02 0.01 0.00 17 1 0.31 0.00 -0.64 0.08 0.00 -0.14 0.00 0.04 0.00 18 1 -0.63 0.00 0.19 -0.12 0.00 0.03 0.00 -0.05 0.00 19 8 -0.02 0.00 -0.05 -0.03 0.02 0.01 -0.01 -0.01 0.00 20 1 -0.01 0.02 0.01 0.04 -0.22 -0.06 0.08 -0.12 -0.20 21 1 -0.01 -0.02 0.01 0.04 0.22 -0.06 -0.08 -0.12 0.20 22 1 0.02 0.07 -0.04 0.08 -0.20 0.18 0.01 -0.01 0.03 23 1 0.02 -0.07 -0.04 0.08 0.20 0.18 -0.01 -0.01 -0.03 28 29 30 A A A Frequencies -- 1036.7633 1043.6921 1049.4027 Red. masses -- 1.1220 1.7906 2.1145 Frc consts -- 0.7105 1.1492 1.3719 IR Inten -- 4.8383 35.4436 12.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.06 2 6 0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 0.03 3 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.13 0.01 0.01 4 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.13 0.01 -0.01 5 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 -0.03 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 0.06 7 1 0.01 0.00 0.00 0.04 0.02 0.01 0.19 0.29 -0.13 8 1 -0.03 -0.01 -0.03 -0.09 -0.03 -0.11 -0.14 -0.12 -0.19 9 1 0.01 0.01 0.00 -0.02 0.04 0.03 -0.01 0.27 0.10 10 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 0.01 0.27 -0.10 11 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 0.14 -0.12 0.19 12 1 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.19 0.29 0.13 13 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 0.02 -0.04 14 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 -0.02 0.01 0.03 15 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 -0.05 0.00 16 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 0.02 0.04 17 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 0.14 0.00 18 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 -0.10 0.00 19 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 0.02 0.01 -0.03 20 1 0.01 0.00 -0.02 0.04 0.11 -0.01 0.22 0.11 -0.25 21 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 -0.22 0.11 0.25 22 1 0.17 0.09 -0.04 -0.40 -0.42 0.21 0.11 -0.04 0.08 23 1 -0.17 0.09 0.04 -0.41 0.42 0.22 -0.11 -0.04 -0.08 31 32 33 A A A Frequencies -- 1064.7082 1091.6522 1111.7127 Red. masses -- 3.9907 2.7092 1.7743 Frc consts -- 2.6654 1.9022 1.2920 IR Inten -- 0.2509 21.3932 15.5957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.03 0.02 0.02 -0.07 -0.08 2 6 0.04 -0.02 0.01 -0.03 0.01 0.01 0.01 -0.08 -0.01 3 6 -0.05 0.00 0.02 0.02 0.00 -0.04 -0.02 0.06 0.06 4 6 0.05 0.00 -0.02 0.02 0.00 -0.04 -0.02 -0.06 0.06 5 6 -0.04 -0.02 -0.01 -0.03 -0.01 0.01 0.01 0.08 -0.01 6 6 0.01 0.00 0.03 0.00 -0.03 0.02 0.02 0.07 -0.08 7 1 0.08 0.14 -0.08 -0.04 -0.01 0.03 0.07 -0.02 -0.08 8 1 -0.06 -0.03 -0.02 0.13 0.03 -0.02 -0.15 -0.06 0.37 9 1 -0.03 0.08 0.04 0.15 -0.21 -0.12 -0.26 0.33 0.17 10 1 0.03 0.08 -0.04 0.15 0.21 -0.12 -0.26 -0.34 0.17 11 1 0.06 -0.03 0.02 0.13 -0.03 -0.02 -0.15 0.06 0.37 12 1 -0.08 0.14 0.08 -0.04 0.01 0.03 0.07 0.02 -0.08 13 6 -0.18 -0.02 0.18 -0.13 0.03 0.11 -0.06 0.01 0.04 14 8 0.13 -0.05 -0.11 0.06 0.14 -0.02 0.03 0.05 -0.01 15 6 0.00 0.21 0.00 0.10 0.00 -0.10 0.02 0.00 -0.02 16 6 0.18 -0.02 -0.18 -0.13 -0.03 0.11 -0.06 -0.01 0.04 17 1 0.00 -0.56 0.00 0.09 0.00 -0.10 0.02 0.00 -0.03 18 1 0.00 0.03 0.00 0.22 0.00 -0.10 0.07 0.00 -0.03 19 8 -0.13 -0.05 0.11 0.06 -0.14 -0.02 0.03 -0.05 -0.01 20 1 0.08 0.07 -0.07 -0.18 -0.34 0.13 0.12 0.20 -0.07 21 1 -0.08 0.07 0.07 -0.18 0.34 0.13 0.12 -0.20 -0.07 22 1 -0.38 0.09 -0.09 0.04 0.34 -0.11 0.09 0.13 -0.01 23 1 0.38 0.09 0.09 0.05 -0.34 -0.11 0.09 -0.13 -0.01 34 35 36 A A A Frequencies -- 1140.6908 1141.6827 1167.3973 Red. masses -- 1.3699 1.1135 2.5717 Frc consts -- 1.0502 0.8551 2.0649 IR Inten -- 4.5887 1.6785 184.6007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.01 2 6 -0.07 0.05 -0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.05 -0.04 0.00 -0.03 0.00 -0.06 0.01 0.02 0.00 4 6 0.05 0.04 0.00 0.03 0.00 0.06 0.01 -0.02 0.00 5 6 -0.07 -0.05 -0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 6 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 -0.02 0.01 7 1 -0.08 -0.11 0.09 0.00 0.02 -0.01 -0.01 0.06 -0.03 8 1 0.25 0.06 -0.26 -0.05 0.01 0.08 0.06 0.01 -0.07 9 1 -0.13 0.26 0.11 -0.09 0.41 0.11 -0.05 0.06 0.02 10 1 -0.13 -0.25 0.11 0.09 0.42 -0.11 -0.05 -0.06 0.02 11 1 0.25 -0.06 -0.26 0.05 0.01 -0.07 0.06 -0.01 -0.07 12 1 -0.08 0.11 0.09 0.00 0.01 0.01 -0.01 -0.06 -0.03 13 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 14 8 0.01 0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 0.10 16 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 17 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.07 18 1 0.03 0.00 -0.01 0.00 -0.01 0.00 0.07 0.00 0.04 19 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 20 1 0.23 0.32 -0.21 -0.18 -0.50 0.11 0.00 0.00 0.03 21 1 0.23 -0.33 -0.21 0.18 -0.50 -0.11 0.00 0.00 0.03 22 1 0.15 0.06 0.03 -0.01 0.01 -0.02 -0.47 -0.38 0.22 23 1 0.15 -0.06 0.03 0.01 0.01 0.02 -0.47 0.38 0.22 37 38 39 A A A Frequencies -- 1173.5166 1190.3358 1192.2697 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9861 0.8625 1.1126 IR Inten -- 4.0070 0.0075 3.4761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.03 0.01 0.01 -0.02 0.00 -0.01 0.00 3 6 -0.01 0.06 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.06 0.02 0.02 0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 -0.03 -0.01 0.01 0.02 0.00 -0.01 0.00 6 6 0.00 -0.04 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.61 -0.30 -0.05 -0.31 0.16 0.01 0.06 -0.03 8 1 0.04 0.04 -0.02 0.30 0.00 -0.49 -0.04 -0.01 0.05 9 1 0.00 0.01 0.00 -0.03 0.18 0.06 0.01 0.00 0.00 10 1 0.00 -0.01 0.00 0.03 0.18 -0.06 -0.01 0.00 0.00 11 1 0.04 -0.04 -0.02 -0.30 0.00 0.49 0.04 -0.01 -0.05 12 1 0.07 -0.61 -0.30 0.05 -0.31 -0.16 -0.01 0.06 0.03 13 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.05 0.06 -0.04 14 8 -0.01 0.01 0.01 0.00 -0.01 0.00 0.03 -0.05 -0.03 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 0.00 16 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.06 0.04 17 1 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 0.35 0.00 18 1 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.42 0.00 19 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.03 -0.05 0.03 20 1 0.05 0.05 -0.05 0.03 0.06 0.01 -0.01 -0.01 0.01 21 1 0.05 -0.05 -0.05 -0.03 0.06 -0.01 0.01 -0.01 -0.01 22 1 0.07 0.03 0.00 -0.06 -0.03 0.01 -0.37 -0.39 0.20 23 1 0.07 -0.03 0.00 0.06 -0.03 -0.01 0.37 -0.39 -0.20 40 41 42 A A A Frequencies -- 1201.4226 1269.9970 1276.9560 Red. masses -- 1.1078 1.1119 1.5408 Frc consts -- 0.9421 1.0567 1.4803 IR Inten -- 1.8900 15.8623 4.4512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.02 -0.03 -0.02 3 6 0.00 -0.04 0.00 -0.04 -0.04 0.04 -0.01 0.15 0.00 4 6 0.00 0.04 0.00 0.04 -0.04 -0.04 -0.01 -0.15 0.00 5 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.02 0.03 -0.02 6 6 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 8 1 -0.19 0.01 0.24 -0.04 0.01 0.06 0.18 -0.02 -0.20 9 1 0.24 -0.37 -0.14 0.46 0.18 0.07 -0.24 -0.34 -0.14 10 1 0.23 0.37 -0.14 -0.46 0.18 -0.07 -0.24 0.34 -0.14 11 1 -0.19 -0.01 0.24 0.04 0.01 -0.06 0.18 0.02 -0.20 12 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.15 0.10 13 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.09 18 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 19 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.19 0.34 -0.17 -0.07 0.21 0.44 0.02 0.30 0.27 21 1 0.19 -0.34 -0.17 0.07 0.21 -0.44 0.02 -0.30 0.28 22 1 0.04 0.00 0.03 0.02 0.01 0.00 0.04 0.01 0.00 23 1 0.04 0.00 0.03 -0.02 0.01 0.00 0.04 -0.01 0.00 43 44 45 A A A Frequencies -- 1285.3512 1287.3908 1301.8408 Red. masses -- 1.4492 1.1223 1.5247 Frc consts -- 1.4107 1.0959 1.5225 IR Inten -- 39.1941 2.5354 9.8403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.03 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.01 0.03 3 6 -0.08 0.09 0.05 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.08 -0.09 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.03 0.01 -0.03 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 7 1 -0.02 -0.14 0.08 -0.01 -0.02 0.01 0.03 0.20 -0.11 8 1 0.15 -0.02 -0.17 0.02 0.00 -0.03 0.08 0.00 -0.14 9 1 0.45 0.09 0.01 -0.02 -0.02 -0.01 0.06 -0.06 -0.03 10 1 0.45 -0.09 0.01 -0.02 0.02 -0.01 -0.06 -0.06 0.03 11 1 0.15 0.02 -0.17 0.02 0.00 -0.03 -0.08 0.00 0.14 12 1 -0.02 0.13 0.08 -0.01 0.02 0.01 -0.03 0.20 0.11 13 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 0.05 -0.04 14 8 0.00 0.00 0.00 -0.02 0.01 0.02 -0.05 -0.03 0.03 15 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.13 0.00 16 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 0.05 0.04 17 1 0.00 0.00 0.01 0.17 0.00 -0.67 0.00 -0.60 0.00 18 1 -0.01 0.00 0.00 0.71 0.00 -0.07 0.00 -0.58 0.00 19 8 0.00 0.00 0.00 -0.02 -0.01 0.02 0.05 -0.03 -0.03 20 1 0.09 -0.15 -0.40 0.00 0.02 0.03 -0.04 -0.06 0.04 21 1 0.09 0.15 -0.40 0.00 -0.02 0.03 0.04 -0.06 -0.04 22 1 0.01 0.00 0.01 0.04 0.02 -0.02 -0.10 -0.13 0.08 23 1 0.01 0.00 0.01 0.04 -0.02 -0.02 0.11 -0.13 -0.08 46 47 48 A A A Frequencies -- 1305.4180 1345.4837 1394.4426 Red. masses -- 1.3637 1.8490 4.6166 Frc consts -- 1.3692 1.9721 5.2891 IR Inten -- 2.3195 17.2316 35.6918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 2 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 3 6 0.00 0.03 -0.01 -0.11 0.11 0.09 0.02 0.02 0.00 4 6 0.00 0.03 0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 5 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 6 6 0.01 -0.06 -0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 7 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 8 1 0.20 0.01 -0.31 0.03 -0.03 0.01 0.09 -0.01 0.22 9 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 10 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 11 1 -0.20 0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 0.22 12 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 13 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.09 0.30 0.03 14 8 0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 15 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 16 6 0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 0.03 17 1 0.00 0.25 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 18 1 0.00 0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 -0.02 0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 20 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 21 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 22 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 23 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 49 50 51 A A A Frequencies -- 1441.5423 1557.2490 1607.1694 Red. masses -- 3.4389 8.7803 7.9792 Frc consts -- 4.2104 12.5451 12.1432 IR Inten -- 1.2785 17.1342 5.9519 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 -0.12 -0.19 0.32 2 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 0.16 0.15 -0.33 3 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 -0.04 -0.01 0.04 4 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 0.04 -0.01 -0.04 5 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 -0.16 0.15 0.33 6 6 0.04 0.21 -0.09 -0.06 0.34 0.18 0.12 -0.19 -0.33 7 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 -0.03 0.32 -0.05 8 1 0.23 -0.05 -0.38 0.05 0.09 -0.09 -0.09 0.14 0.06 9 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 -0.16 0.10 0.04 10 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 0.16 0.10 -0.04 11 1 0.23 0.06 -0.38 0.05 -0.09 -0.09 0.09 0.14 -0.06 12 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 0.03 0.32 0.05 13 6 0.01 0.01 0.00 -0.01 0.36 -0.02 0.02 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 -0.02 0.00 0.00 17 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 0.03 0.06 -0.06 21 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 -0.03 0.05 0.06 22 1 -0.04 0.00 -0.01 -0.11 0.09 0.22 -0.05 0.01 -0.04 23 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 0.05 0.01 0.03 52 53 54 A A A Frequencies -- 2653.1893 2661.2380 2675.5048 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4729 4.5697 4.5944 IR Inten -- 1.5030 25.0371 69.6715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 4 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 10 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.61 0.00 0.15 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.08 0.00 0.77 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.16 21 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 55 56 57 A A A Frequencies -- 2699.4837 2737.0101 2738.5755 Red. masses -- 1.0403 1.0583 1.0649 Frc consts -- 4.4667 4.6711 4.7053 IR Inten -- 28.9440 1.0698 25.8735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 3 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.01 0.03 -0.04 -0.06 0.06 -0.07 -0.11 8 1 0.00 0.00 0.00 -0.05 0.32 -0.03 -0.08 0.54 -0.06 9 1 0.00 0.00 -0.01 0.03 -0.15 0.43 -0.01 0.07 -0.19 10 1 0.00 0.00 -0.01 -0.03 -0.16 -0.43 0.02 0.11 0.32 11 1 0.00 0.00 0.00 0.05 0.32 0.03 0.07 0.49 0.05 12 1 0.00 0.00 0.01 -0.03 -0.04 0.06 -0.06 -0.07 0.11 13 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 17 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.35 -0.13 0.15 -0.25 0.09 -0.10 21 1 0.00 0.00 0.00 -0.35 -0.13 -0.15 0.15 0.05 0.06 22 1 0.01 -0.01 -0.02 0.04 -0.08 -0.08 0.09 -0.17 -0.18 23 1 0.01 0.01 -0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 58 59 60 A A A Frequencies -- 2738.7197 2742.7957 2748.2221 Red. masses -- 1.0474 1.0707 1.0742 Frc consts -- 4.6288 4.7458 4.7802 IR Inten -- 39.1248 9.6630 204.9486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 0.02 0.00 3 6 0.03 0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.02 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 0.05 0.01 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.01 0.01 0.01 0.06 -0.07 -0.11 -0.02 0.02 0.03 8 1 -0.02 0.10 -0.01 -0.09 0.62 -0.07 0.04 -0.29 0.03 9 1 0.04 -0.19 0.52 -0.01 0.04 -0.12 0.00 -0.01 0.04 10 1 0.03 0.16 0.45 -0.01 -0.04 -0.12 0.00 -0.01 -0.03 11 1 -0.03 -0.23 -0.02 -0.09 -0.63 -0.07 -0.04 -0.28 -0.03 12 1 0.01 0.01 -0.01 0.06 0.08 -0.11 0.02 0.02 -0.03 13 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.04 -0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.36 0.13 -0.15 0.08 -0.03 0.04 0.02 -0.01 0.01 21 1 -0.41 -0.15 -0.17 0.08 0.03 0.04 -0.02 -0.01 -0.01 22 1 -0.01 0.01 0.02 -0.07 0.13 0.14 0.20 -0.42 -0.43 23 1 0.02 0.03 -0.03 -0.06 -0.13 0.13 -0.21 -0.43 0.44 61 62 63 A A A Frequencies -- 2754.8377 2758.5090 2769.1036 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0896 65.8061 57.1314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 -0.03 -0.04 0.02 -0.02 -0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.01 0.00 -0.01 -0.02 -0.03 0.04 0.02 0.02 -0.04 7 1 -0.08 0.09 0.14 -0.28 0.34 0.52 -0.28 0.33 0.51 8 1 0.02 -0.15 0.02 -0.02 0.17 -0.02 -0.03 0.18 -0.02 9 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 10 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 11 1 0.02 0.15 0.02 0.02 0.17 0.02 -0.03 -0.18 -0.02 12 1 -0.08 -0.09 0.14 0.28 0.34 -0.52 -0.28 -0.33 0.50 13 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 17 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 21 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 22 1 -0.21 0.44 0.45 0.01 -0.02 -0.02 0.04 -0.09 -0.09 23 1 -0.21 -0.43 0.44 -0.01 -0.02 0.02 0.04 0.09 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.956441668.789471815.03043 X 0.99938 0.00003 -0.03516 Y -0.00004 1.00000 -0.00013 Z 0.03516 0.00013 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09374 0.05190 0.04772 Rotational constants (GHZ): 1.95328 1.08147 0.99433 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.5 (Joules/Mol) 112.09930 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.96 183.25 228.26 262.56 293.49 (Kelvin) 323.33 368.84 517.07 656.54 758.51 769.80 819.98 1000.92 1106.60 1119.63 1134.77 1185.69 1238.53 1240.51 1340.59 1360.46 1379.04 1395.63 1427.84 1435.06 1447.90 1491.67 1501.64 1509.85 1531.88 1570.64 1599.50 1641.20 1642.62 1679.62 1688.43 1712.63 1715.41 1728.58 1827.24 1837.25 1849.33 1852.27 1873.06 1878.20 1935.85 2006.29 2074.06 2240.53 2312.36 3817.34 3828.92 3849.45 3883.95 3937.94 3940.19 3940.40 3946.27 3954.07 3963.59 3968.87 3984.12 Zero-point correction= 0.178642 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144097 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182949 Sum of electronic and thermal Free Energies= 0.137943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.694 24.339 Vibration 1 0.599 1.964 3.963 Vibration 2 0.611 1.926 2.985 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.815 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.524858D-66 -66.279958 -152.615244 Total V=0 0.774999D+16 15.889301 36.586468 Vib (Bot) 0.118891D-79 -79.924853 -184.033774 Vib (Bot) 1 0.267165D+01 0.426779 0.982695 Vib (Bot) 2 0.160170D+01 0.204580 0.471063 Vib (Bot) 3 0.127480D+01 0.105442 0.242789 Vib (Bot) 4 0.109967D+01 0.041261 0.095008 Vib (Bot) 5 0.975996D+00 -0.010552 -0.024297 Vib (Bot) 6 0.878445D+00 -0.056285 -0.129602 Vib (Bot) 7 0.759002D+00 -0.119757 -0.275751 Vib (Bot) 8 0.510230D+00 -0.292234 -0.672893 Vib (Bot) 9 0.373876D+00 -0.427273 -0.983832 Vib (Bot) 10 0.304153D+00 -0.516908 -1.190225 Vib (Bot) 11 0.297507D+00 -0.526503 -1.212318 Vib (Bot) 12 0.270074D+00 -0.568517 -1.309058 Vib (V=0) 0.175552D+03 2.244407 5.167938 Vib (V=0) 1 0.321803D+01 0.507590 1.168770 Vib (V=0) 2 0.217792D+01 0.338043 0.778372 Vib (V=0) 3 0.186935D+01 0.271690 0.625590 Vib (V=0) 4 0.170800D+01 0.232488 0.535324 Vib (V=0) 5 0.159662D+01 0.203201 0.467887 Vib (V=0) 6 0.151078D+01 0.179200 0.412623 Vib (V=0) 7 0.140889D+01 0.148878 0.342803 Vib (V=0) 8 0.121438D+01 0.084354 0.194232 Vib (V=0) 9 0.112433D+01 0.050892 0.117184 Vib (V=0) 10 0.108524D+01 0.035527 0.081804 Vib (V=0) 11 0.108182D+01 0.034154 0.078642 Vib (V=0) 12 0.106828D+01 0.028684 0.066048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598846D+06 5.777315 13.302759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010012 -0.000005981 -0.000054969 2 6 0.000021502 -0.000010340 0.000067089 3 6 -0.000007821 0.000005951 -0.000000153 4 6 0.000005481 -0.000000427 -0.000015324 5 6 -0.000003219 0.000004171 0.000045181 6 6 0.000002958 0.000019085 -0.000032823 7 1 -0.000000424 -0.000000558 -0.000003448 8 1 0.000002977 -0.000001422 0.000001881 9 1 0.000002578 0.000000929 0.000000771 10 1 0.000004197 0.000002864 0.000005571 11 1 0.000006439 -0.000000901 0.000007426 12 1 0.000006231 0.000000780 0.000000555 13 6 0.000003743 0.000041092 -0.000002699 14 8 -0.000016925 -0.000001219 -0.000006596 15 6 -0.000000690 -0.000002432 -0.000004276 16 6 -0.000019985 -0.000046782 -0.000003364 17 1 -0.000000140 0.000000309 0.000001037 18 1 0.000000790 -0.000000188 -0.000000117 19 8 0.000006930 -0.000000269 -0.000003384 20 1 0.000000262 0.000001518 -0.000000415 21 1 -0.000002483 -0.000000797 0.000003787 22 1 -0.000017066 -0.000002520 -0.000006961 23 1 -0.000005348 -0.000002863 0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067089 RMS 0.000015913 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055297 RMS 0.000006840 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08422 0.00089 0.00184 0.00290 0.00484 Eigenvalues --- 0.00571 0.00925 0.00990 0.01176 0.01445 Eigenvalues --- 0.01565 0.01763 0.01945 0.02218 0.02367 Eigenvalues --- 0.02649 0.02890 0.03004 0.03098 0.03235 Eigenvalues --- 0.03667 0.04160 0.04532 0.04783 0.05013 Eigenvalues --- 0.05204 0.05464 0.05711 0.06777 0.06827 Eigenvalues --- 0.07181 0.07738 0.08516 0.08907 0.09797 Eigenvalues --- 0.10233 0.10422 0.10533 0.12909 0.18562 Eigenvalues --- 0.21195 0.22223 0.22644 0.23816 0.23977 Eigenvalues --- 0.24665 0.25140 0.25195 0.26359 0.26596 Eigenvalues --- 0.26787 0.27454 0.28155 0.28510 0.30768 Eigenvalues --- 0.32041 0.32225 0.34002 0.36174 0.41925 Eigenvalues --- 0.48697 0.51030 0.57111 Eigenvectors required to have negative eigenvalues: R6 R15 R16 D82 R21 1 -0.61881 -0.44976 -0.16354 -0.15419 0.15271 R2 D80 R1 A56 R13 1 -0.15110 0.13884 0.13821 -0.13808 0.13068 Angle between quadratic step and forces= 79.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027566 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62375 -0.00006 0.00000 -0.00015 -0.00015 2.62360 R2 2.66073 -0.00002 0.00000 -0.00010 -0.00010 2.66063 R3 2.05224 0.00000 0.00000 0.00003 0.00003 2.05227 R4 2.85375 -0.00001 0.00000 -0.00007 -0.00007 2.85367 R5 2.05837 0.00000 0.00000 -0.00003 -0.00003 2.05833 R6 4.04635 0.00003 0.00000 0.00150 0.00150 4.04784 R7 2.91501 0.00000 0.00000 0.00001 0.00001 2.91502 R8 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R9 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R10 2.85356 0.00000 0.00000 0.00011 0.00011 2.85367 R11 2.08949 0.00000 0.00000 -0.00004 -0.00004 2.08945 R12 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R13 2.62353 -0.00003 0.00000 0.00007 0.00007 2.62360 R14 2.05830 0.00000 0.00000 0.00003 0.00003 2.05833 R15 4.04955 0.00001 0.00000 -0.00169 -0.00169 4.04786 R16 4.45868 0.00001 0.00000 0.00005 0.00005 4.45873 R17 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R18 4.40084 0.00001 0.00000 0.00069 0.00069 4.40153 R19 4.56220 0.00000 0.00000 0.00023 0.00023 4.56244 R20 2.66707 0.00001 0.00000 0.00019 0.00019 2.66726 R21 2.64440 -0.00003 0.00000 0.00000 0.00000 2.64440 R22 2.02805 0.00000 0.00000 0.00008 0.00008 2.02812 R23 2.74598 -0.00001 0.00000 -0.00008 -0.00008 2.74589 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R26 2.74583 0.00000 0.00000 0.00006 0.00006 2.74589 R27 2.66741 0.00000 0.00000 -0.00014 -0.00014 2.66726 R28 2.02818 0.00000 0.00000 -0.00005 -0.00005 2.02812 A1 2.06017 0.00001 0.00000 0.00008 0.00008 2.06025 A2 2.10994 -0.00001 0.00000 -0.00003 -0.00003 2.10991 A3 2.09699 0.00000 0.00000 -0.00003 -0.00003 2.09696 A4 2.09440 0.00000 0.00000 0.00009 0.00009 2.09449 A5 2.09646 0.00000 0.00000 0.00010 0.00010 2.09655 A6 1.70276 -0.00001 0.00000 -0.00049 -0.00049 1.70227 A7 2.01600 0.00000 0.00000 0.00003 0.00003 2.01603 A8 1.66250 0.00000 0.00000 -0.00020 -0.00020 1.66230 A9 1.71210 0.00000 0.00000 0.00018 0.00018 1.71227 A10 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A11 1.93892 0.00000 0.00000 0.00002 0.00002 1.93894 A12 1.87878 0.00000 0.00000 -0.00004 -0.00004 1.87874 A13 1.92711 0.00000 0.00000 0.00002 0.00002 1.92713 A14 1.90608 0.00000 0.00000 -0.00003 -0.00003 1.90605 A15 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A16 1.96891 -0.00001 0.00000 -0.00001 -0.00001 1.96889 A17 1.92711 0.00001 0.00000 0.00002 0.00002 1.92713 A18 1.90608 0.00000 0.00000 -0.00003 -0.00003 1.90605 A19 1.93890 0.00000 0.00000 0.00004 0.00004 1.93894 A20 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A21 1.83856 0.00000 0.00000 0.00000 0.00000 1.83855 A22 2.09461 0.00000 0.00000 -0.00011 -0.00011 2.09450 A23 2.01611 0.00000 0.00000 -0.00008 -0.00008 2.01603 A24 1.66202 0.00000 0.00000 0.00028 0.00028 1.66229 A25 1.49321 0.00000 0.00000 0.00027 0.00027 1.49348 A26 2.09667 0.00000 0.00000 -0.00011 -0.00011 2.09655 A27 1.70195 0.00000 0.00000 0.00032 0.00032 1.70227 A28 2.16426 0.00000 0.00000 0.00034 0.00034 2.16459 A29 1.71213 0.00000 0.00000 0.00015 0.00015 1.71228 A30 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A31 2.09691 0.00000 0.00000 0.00005 0.00005 2.09696 A32 2.10994 0.00000 0.00000 -0.00003 -0.00003 2.10991 A33 1.69712 0.00000 0.00000 0.00009 0.00009 1.69721 A34 1.77849 0.00000 0.00000 0.00038 0.00038 1.77887 A35 1.88247 0.00000 0.00000 0.00008 0.00008 1.88254 A36 1.90632 0.00000 0.00000 -0.00012 -0.00012 1.90620 A37 1.94765 0.00000 0.00000 -0.00033 -0.00033 1.94733 A38 2.29979 0.00000 0.00000 -0.00026 -0.00026 2.29954 A39 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A40 1.88610 0.00000 0.00000 0.00002 0.00002 1.88611 A41 1.89735 0.00000 0.00000 0.00006 0.00006 1.89741 A42 1.85874 -0.00001 0.00000 -0.00001 -0.00001 1.85873 A43 2.03079 0.00000 0.00000 -0.00001 -0.00001 2.03079 A44 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A45 1.89747 0.00000 0.00000 -0.00006 -0.00006 1.89741 A46 1.88260 0.00000 0.00000 -0.00005 -0.00005 1.88255 A47 1.77897 0.00000 0.00000 -0.00010 -0.00010 1.77887 A48 1.53357 0.00000 0.00000 -0.00043 -0.00043 1.53314 A49 1.90610 0.00000 0.00000 0.00010 0.00010 1.90620 A50 2.29939 0.00000 0.00000 0.00015 0.00015 2.29953 A51 1.94725 0.00000 0.00000 0.00008 0.00008 1.94733 A52 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A53 0.96186 0.00000 0.00000 -0.00005 -0.00005 0.96181 A54 1.10965 0.00000 0.00000 -0.00001 -0.00001 1.10964 A55 1.77968 0.00000 0.00000 -0.00080 -0.00080 1.77888 A56 1.46560 0.00000 0.00000 -0.00078 -0.00078 1.46482 D1 -0.61877 0.00000 0.00000 0.00040 0.00040 -0.61837 D2 2.95081 0.00000 0.00000 -0.00019 -0.00019 2.95063 D3 1.13637 0.00000 0.00000 -0.00012 -0.00012 1.13626 D4 2.71437 0.00000 0.00000 0.00024 0.00024 2.71462 D5 0.00077 0.00000 0.00000 -0.00034 -0.00034 0.00043 D6 -1.81367 0.00000 0.00000 -0.00027 -0.00027 -1.81394 D7 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D8 -2.95109 -0.00001 0.00000 -0.00058 -0.00058 -2.95167 D9 2.95203 0.00000 0.00000 -0.00036 -0.00036 2.95167 D10 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D11 0.58858 0.00000 0.00000 -0.00015 -0.00015 0.58842 D12 2.76318 0.00000 0.00000 -0.00010 -0.00010 2.76309 D13 -1.51548 0.00000 0.00000 -0.00010 -0.00010 -1.51558 D14 -2.96211 0.00000 0.00000 0.00042 0.00042 -2.96169 D15 -0.78751 0.00000 0.00000 0.00047 0.00047 -0.78703 D16 1.21701 0.00000 0.00000 0.00047 0.00047 1.21749 D17 -1.18937 0.00000 0.00000 0.00052 0.00052 -1.18885 D18 0.98524 0.00000 0.00000 0.00058 0.00058 0.98582 D19 2.98976 0.00000 0.00000 0.00057 0.00057 2.99033 D20 -0.99933 0.00000 0.00000 0.00000 0.00000 -0.99933 D21 1.00649 0.00001 0.00000 0.00005 0.00005 1.00654 D22 2.95428 0.00000 0.00000 0.00003 0.00003 2.95431 D23 1.11682 0.00001 0.00000 -0.00004 -0.00004 1.11678 D24 3.12265 0.00001 0.00000 0.00001 0.00001 3.12265 D25 -1.21275 0.00000 0.00000 -0.00001 -0.00001 -1.21276 D26 -3.12892 0.00000 0.00000 -0.00002 -0.00002 -3.12894 D27 -1.12310 0.00000 0.00000 0.00003 0.00003 -1.12307 D28 0.82469 0.00000 0.00000 0.00001 0.00001 0.82470 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 2.18103 0.00000 0.00000 0.00008 0.00008 2.18111 D31 -2.08837 0.00000 0.00000 0.00007 0.00007 -2.08831 D32 -2.18107 0.00000 0.00000 -0.00004 -0.00004 -2.18111 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 2.01376 0.00000 0.00000 0.00001 0.00001 2.01377 D35 2.08835 0.00000 0.00000 -0.00004 -0.00004 2.08830 D36 -2.01379 0.00000 0.00000 0.00001 0.00001 -2.01377 D37 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.58836 0.00001 0.00000 -0.00006 -0.00006 -0.58842 D39 2.96095 0.00001 0.00000 0.00075 0.00075 2.96169 D40 1.18839 0.00001 0.00000 0.00046 0.00046 1.18885 D41 1.62952 0.00000 0.00000 0.00049 0.00049 1.63001 D42 -2.76298 0.00000 0.00000 -0.00010 -0.00010 -2.76308 D43 0.78633 0.00000 0.00000 0.00070 0.00070 0.78703 D44 -0.98623 0.00000 0.00000 0.00041 0.00041 -0.98582 D45 -0.54510 0.00000 0.00000 0.00045 0.00045 -0.54465 D46 1.51569 0.00000 0.00000 -0.00011 -0.00011 1.51558 D47 -1.21818 0.00000 0.00000 0.00070 0.00070 -1.21749 D48 -2.99074 0.00000 0.00000 0.00041 0.00041 -2.99033 D49 -2.54961 0.00000 0.00000 0.00044 0.00044 -2.54917 D50 -1.64186 0.00000 0.00000 -0.00055 -0.00055 -1.64241 D51 0.55618 0.00000 0.00000 -0.00053 -0.00053 0.55565 D52 2.58557 0.00000 0.00000 -0.00053 -0.00053 2.58504 D53 0.61805 0.00000 0.00000 0.00032 0.00032 0.61837 D54 -2.71502 0.00000 0.00000 0.00040 0.00040 -2.71462 D55 -2.95011 0.00000 0.00000 -0.00052 -0.00052 -2.95063 D56 0.00001 0.00000 0.00000 -0.00043 -0.00043 -0.00043 D57 -1.13608 0.00000 0.00000 -0.00017 -0.00017 -1.13626 D58 1.81404 0.00000 0.00000 -0.00009 -0.00009 1.81394 D59 -1.23830 0.00000 0.00000 -0.00025 -0.00025 -1.23854 D60 1.71182 0.00000 0.00000 -0.00016 -0.00016 1.71166 D61 -3.12259 -0.00001 0.00000 -0.00007 -0.00007 -3.12265 D62 -1.11678 0.00000 0.00000 0.00000 0.00000 -1.11678 D63 -1.00647 -0.00001 0.00000 -0.00007 -0.00007 -1.00653 D64 0.99933 -0.00001 0.00000 0.00000 0.00000 0.99933 D65 1.12314 0.00000 0.00000 -0.00007 -0.00007 1.12307 D66 3.12895 0.00000 0.00000 0.00000 0.00000 3.12894 D67 0.28382 0.00000 0.00000 -0.00026 -0.00026 0.28356 D68 2.44025 0.00000 0.00000 -0.00008 -0.00008 2.44017 D69 -0.39448 0.00000 0.00000 0.00033 0.00033 -0.39415 D70 -0.90307 0.00000 0.00000 0.00035 0.00035 -0.90272 D71 0.44060 0.00000 0.00000 -0.00012 -0.00012 0.44048 D72 1.89219 0.00000 0.00000 -0.00029 -0.00029 1.89190 D73 -0.09600 0.00000 0.00000 -0.00051 -0.00051 -0.09651 D74 -2.77907 0.00000 0.00000 0.00070 0.00070 -2.77838 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 -1.92012 0.00000 0.00000 0.00010 0.00010 -1.92002 D77 1.80825 0.00000 0.00000 -0.00060 -0.00060 1.80765 D78 1.91960 0.00001 0.00000 0.00042 0.00042 1.92002 D79 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D80 -2.55533 0.00000 0.00000 -0.00018 -0.00018 -2.55551 D81 -1.80652 0.00000 0.00000 -0.00113 -0.00113 -1.80765 D82 2.55655 0.00000 0.00000 -0.00103 -0.00103 2.55552 D83 0.00173 0.00000 0.00000 -0.00173 -0.00173 0.00000 D84 -2.51324 0.00000 0.00000 -0.00068 -0.00068 -2.51392 D85 -1.44284 -0.00001 0.00000 -0.00073 -0.00073 -1.44357 D86 1.22317 0.00000 0.00000 0.00085 0.00085 1.22402 D87 2.29357 0.00000 0.00000 0.00079 0.00079 2.29436 D88 2.17520 0.00000 0.00000 0.00031 0.00031 2.17551 D89 -1.88931 0.00000 0.00000 0.00035 0.00035 -1.88896 D90 0.15235 0.00000 0.00000 0.00031 0.00031 0.15266 D91 -0.15266 0.00000 0.00000 0.00000 0.00000 -0.15266 D92 -2.17550 0.00000 0.00000 -0.00001 -0.00001 -2.17551 D93 1.88892 0.00000 0.00000 0.00003 0.00003 1.88896 D94 -1.89166 0.00000 0.00000 -0.00024 -0.00024 -1.89190 D95 0.09682 0.00000 0.00000 -0.00031 -0.00031 0.09651 D96 2.77812 0.00000 0.00000 0.00025 0.00025 2.77837 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-4.217445D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.408 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1412 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5426 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1057 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1113 -DE/DX = 0.0 ! ! R10 R(4,5) 1.51 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1057 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1113 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R15 R(5,13) 2.1429 -DE/DX = 0.0 ! ! R16 R(5,22) 2.3594 -DE/DX = 0.0 ! ! R17 R(6,12) 1.086 -DE/DX = 0.0 ! ! R18 R(10,22) 2.3288 -DE/DX = 0.0 ! ! R19 R(11,22) 2.4142 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4114 -DE/DX = 0.0 ! ! R21 R(13,16) 1.3994 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0732 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4531 -DE/DX = 0.0 ! ! R24 R(15,17) 1.0972 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0979 -DE/DX = 0.0 ! ! R26 R(15,19) 1.453 -DE/DX = 0.0 ! ! R27 R(16,19) 1.4115 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0388 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8905 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1485 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0004 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1181 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.5609 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.5082 -DE/DX = 0.0 ! ! A8 A(3,2,16) 95.2541 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.096 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8085 -DE/DX = 0.0 ! ! A11 A(2,3,9) 111.092 -DE/DX = 0.0 ! ! A12 A(2,3,21) 107.6461 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.4151 -DE/DX = 0.0 ! ! A14 A(4,3,21) 109.2102 -DE/DX = 0.0 ! ! A15 A(9,3,21) 105.3408 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8099 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.4155 -DE/DX = 0.0 ! ! A18 A(3,4,20) 109.2101 -DE/DX = 0.0 ! ! A19 A(5,4,10) 111.0908 -DE/DX = 0.0 ! ! A20 A(5,4,20) 107.6447 -DE/DX = 0.0 ! ! A21 A(10,4,20) 105.3415 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.0122 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.5144 -DE/DX = 0.0 ! ! A24 A(4,5,13) 95.2265 -DE/DX = 0.0 ! ! A25 A(4,5,22) 85.5546 -DE/DX = 0.0 ! ! A26 A(6,5,11) 120.1301 -DE/DX = 0.0 ! ! A27 A(6,5,13) 97.5148 -DE/DX = 0.0 ! ! A28 A(6,5,22) 124.0027 -DE/DX = 0.0 ! ! A29 A(11,5,13) 98.0978 -DE/DX = 0.0 ! ! A30 A(1,6,5) 118.0441 -DE/DX = 0.0 ! ! A31 A(1,6,12) 120.1441 -DE/DX = 0.0 ! ! A32 A(5,6,12) 120.8904 -DE/DX = 0.0 ! ! A33 A(4,10,22) 97.2377 -DE/DX = 0.0 ! ! A34 A(5,13,14) 101.8999 -DE/DX = 0.0 ! ! A35 A(5,13,16) 107.8575 -DE/DX = 0.0 ! ! A36 A(14,13,16) 109.224 -DE/DX = 0.0 ! ! A37 A(14,13,22) 111.5924 -DE/DX = 0.0 ! ! A38 A(16,13,22) 131.7684 -DE/DX = 0.0 ! ! A39 A(13,14,15) 107.13 -DE/DX = 0.0 ! ! A40 A(14,15,17) 108.0654 -DE/DX = 0.0 ! ! A41 A(14,15,18) 108.7102 -DE/DX = 0.0 ! ! A42 A(14,15,19) 106.4982 -DE/DX = 0.0 ! ! A43 A(17,15,18) 116.3559 -DE/DX = 0.0 ! ! A44 A(17,15,19) 108.0664 -DE/DX = 0.0 ! ! A45 A(18,15,19) 108.7173 -DE/DX = 0.0 ! ! A46 A(2,16,13) 107.8651 -DE/DX = 0.0 ! ! A47 A(2,16,19) 101.9274 -DE/DX = 0.0 ! ! A48 A(2,16,23) 87.8673 -DE/DX = 0.0 ! ! A49 A(13,16,19) 109.2113 -DE/DX = 0.0 ! ! A50 A(13,16,23) 131.7452 -DE/DX = 0.0 ! ! A51 A(19,16,23) 111.569 -DE/DX = 0.0 ! ! A52 A(15,19,16) 107.1301 -DE/DX = 0.0 ! ! A53 A(5,22,10) 55.1106 -DE/DX = 0.0 ! ! A54 A(10,22,11) 63.5782 -DE/DX = 0.0 ! ! A55 A(10,22,13) 101.9683 -DE/DX = 0.0 ! ! A56 A(11,22,13) 83.9728 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -35.4527 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.0692 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 65.1094 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 155.522 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0439 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -103.9159 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0291 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.0852 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.1388 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0246 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.723 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 158.3188 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -86.8307 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -169.7166 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.1207 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 69.7298 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -68.1457 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) 56.4501 -DE/DX = 0.0 ! ! D19 D(16,2,3,21) 171.3006 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -57.2576 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 57.6676 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) 169.2678 -DE/DX = 0.0 ! ! D23 D(3,2,16,13) 63.9892 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 178.9144 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -69.4854 -DE/DX = 0.0 ! ! D26 D(8,2,16,13) -179.2741 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -64.3488 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 47.2514 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0011 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 124.9639 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -119.655 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -124.9663 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0013 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 115.3798 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 119.6536 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -115.3814 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) -0.0003 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -33.7107 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 169.6497 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 68.0896 -DE/DX = 0.0 ! ! D41 D(3,4,5,22) 93.3648 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -158.3072 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 45.0532 -DE/DX = 0.0 ! ! D44 D(10,4,5,13) -56.5069 -DE/DX = 0.0 ! ! D45 D(10,4,5,22) -31.2318 -DE/DX = 0.0 ! ! D46 D(20,4,5,6) 86.8428 -DE/DX = 0.0 ! ! D47 D(20,4,5,11) -69.7968 -DE/DX = 0.0 ! ! D48 D(20,4,5,13) -171.3569 -DE/DX = 0.0 ! ! D49 D(20,4,5,22) -146.0817 -DE/DX = 0.0 ! ! D50 D(3,4,10,22) -94.0716 -DE/DX = 0.0 ! ! D51 D(5,4,10,22) 31.8666 -DE/DX = 0.0 ! ! D52 D(20,4,10,22) 148.1424 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 35.4115 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -155.5592 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) -169.0289 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 0.0004 -DE/DX = 0.0 ! ! D57 D(13,5,6,1) -65.0928 -DE/DX = 0.0 ! ! D58 D(13,5,6,12) 103.9366 -DE/DX = 0.0 ! ! D59 D(22,5,6,1) -70.9493 -DE/DX = 0.0 ! ! D60 D(22,5,6,12) 98.08 -DE/DX = 0.0 ! ! D61 D(4,5,13,14) -178.9109 -DE/DX = 0.0 ! ! D62 D(4,5,13,16) -63.9868 -DE/DX = 0.0 ! ! D63 D(6,5,13,14) -57.6665 -DE/DX = 0.0 ! ! D64 D(6,5,13,16) 57.2577 -DE/DX = 0.0 ! ! D65 D(11,5,13,14) 64.3513 -DE/DX = 0.0 ! ! D66 D(11,5,13,16) 179.2754 -DE/DX = 0.0 ! ! D67 D(4,5,22,10) 16.2615 -DE/DX = 0.0 ! ! D68 D(6,5,22,10) 139.8158 -DE/DX = 0.0 ! ! D69 D(4,10,22,5) -22.6021 -DE/DX = 0.0 ! ! D70 D(4,10,22,11) -51.7421 -DE/DX = 0.0 ! ! D71 D(4,10,22,13) 25.2444 -DE/DX = 0.0 ! ! D72 D(5,13,14,15) 108.4144 -DE/DX = 0.0 ! ! D73 D(16,13,14,15) -5.5003 -DE/DX = 0.0 ! ! D74 D(22,13,14,15) -159.2291 -DE/DX = 0.0 ! ! D75 D(5,13,16,2) 0.0 -DE/DX = 0.0 ! ! D76 D(5,13,16,19) -110.0148 -DE/DX = 0.0 ! ! D77 D(5,13,16,23) 103.605 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) 109.9852 -DE/DX = 0.0 ! ! D79 D(14,13,16,19) -0.0296 -DE/DX = 0.0 ! ! D80 D(14,13,16,23) -146.4098 -DE/DX = 0.0 ! ! D81 D(22,13,16,2) -103.5057 -DE/DX = 0.0 ! ! D82 D(22,13,16,19) 146.4795 -DE/DX = 0.0 ! ! D83 D(22,13,16,23) 0.0994 -DE/DX = 0.0 ! ! D84 D(14,13,22,10) -143.9981 -DE/DX = 0.0 ! ! D85 D(14,13,22,11) -82.6687 -DE/DX = 0.0 ! ! D86 D(16,13,22,10) 70.0824 -DE/DX = 0.0 ! ! D87 D(16,13,22,11) 131.4118 -DE/DX = 0.0 ! ! D88 D(13,14,15,17) 124.63 -DE/DX = 0.0 ! ! D89 D(13,14,15,18) -108.2496 -DE/DX = 0.0 ! ! D90 D(13,14,15,19) 8.7292 -DE/DX = 0.0 ! ! D91 D(14,15,19,16) -8.7467 -DE/DX = 0.0 ! ! D92 D(17,15,19,16) -124.6469 -DE/DX = 0.0 ! ! D93 D(18,15,19,16) 108.2274 -DE/DX = 0.0 ! ! D94 D(2,16,19,15) -108.3839 -DE/DX = 0.0 ! ! D95 D(13,16,19,15) 5.5475 -DE/DX = 0.0 ! ! 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00000152,0.00000042,0.00000248,0.00000080,-0.00000379,0.00001707,0.000 00252,0.00000696,0.00000535,0.00000286,-0.00000123|||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:51:13 2018.