Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1356. 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 15-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO \exercise2_exo_IRCforwardfinalproduct_opt_min_pm6_trial1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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; ------------------------------------------------------- exercise2_exo_IRCforwardfinalproduct_opt_min_pm6_trial1 ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77399 0.78947 0. C -0.77399 2.13149 0.00008 C -1.9905 2.76286 0.65203 C -2.06671 2.23239 2.10711 C -2.06668 0.68835 2.10704 C -1.99049 0.15803 0.6519 H -0.00104 0.15218 -0.39859 H -0.00104 2.76884 -0.39844 H -1.96503 3.86963 0.64064 H -1.21155 2.62001 2.6869 H -1.2115 0.3007 2.68676 H -1.96501 -0.94874 0.64039 H -2.97904 0.29455 2.59009 H -2.97909 2.62611 2.59018 C -5.09188 1.4605 1.04523 C -3.21539 0.68201 -0.14766 C -3.21536 2.23895 -0.14763 H -4.94137 1.46052 2.13391 H -3.27057 0.23035 -1.15672 H -3.27046 2.69066 -1.15668 H -6.13995 1.46049 0.71194 O -4.46024 2.62051 0.47576 O -4.46023 0.30047 0.47582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,6) 1.5177 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5177 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5506 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,17) 1.5538 estimate D2E/DX2 ! ! R9 R(4,5) 1.544 estimate D2E/DX2 ! ! R10 R(4,10) 1.1035 estimate D2E/DX2 ! ! R11 R(4,14) 1.1049 estimate D2E/DX2 ! ! R12 R(5,6) 1.5506 estimate D2E/DX2 ! ! R13 R(5,11) 1.1035 estimate D2E/DX2 ! ! R14 R(5,13) 1.1049 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,16) 1.5538 estimate D2E/DX2 ! ! R17 R(15,18) 1.099 estimate D2E/DX2 ! ! R18 R(15,21) 1.0998 estimate D2E/DX2 ! ! R19 R(15,22) 1.4384 estimate D2E/DX2 ! ! R20 R(15,23) 1.4384 estimate D2E/DX2 ! ! R21 R(16,17) 1.5569 estimate D2E/DX2 ! ! R22 R(16,19) 1.1069 estimate D2E/DX2 ! ! R23 R(16,23) 1.4436 estimate D2E/DX2 ! ! R24 R(17,20) 1.1069 estimate D2E/DX2 ! ! R25 R(17,22) 1.4436 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.5834 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.2355 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.175 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5832 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.2356 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1751 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.4676 estimate D2E/DX2 ! ! A8 A(2,3,9) 113.1413 estimate D2E/DX2 ! ! A9 A(2,3,17) 105.6949 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.6573 estimate D2E/DX2 ! ! A11 A(4,3,17) 109.1985 estimate D2E/DX2 ! ! A12 A(9,3,17) 110.4822 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.0021 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.5586 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.2047 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.5658 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.8779 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.5613 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.0017 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.566 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.8779 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.5588 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.2045 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.5615 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.4674 estimate D2E/DX2 ! ! A26 A(1,6,12) 113.1411 estimate D2E/DX2 ! ! A27 A(1,6,16) 105.6962 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.6574 estimate D2E/DX2 ! ! A29 A(5,6,16) 109.1975 estimate D2E/DX2 ! ! A30 A(12,6,16) 110.4822 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5121 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.3919 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.3915 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.3684 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.3687 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.5083 estimate D2E/DX2 ! ! A37 A(6,16,17) 109.707 estimate D2E/DX2 ! ! A38 A(6,16,19) 111.7647 estimate D2E/DX2 ! ! A39 A(6,16,23) 111.6184 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.0828 estimate D2E/DX2 ! ! A41 A(17,16,23) 105.3259 estimate D2E/DX2 ! ! A42 A(19,16,23) 104.0569 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.7067 estimate D2E/DX2 ! ! A44 A(3,17,20) 111.7644 estimate D2E/DX2 ! ! A45 A(3,17,22) 111.6193 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.0829 estimate D2E/DX2 ! ! A47 A(16,17,22) 105.3258 estimate D2E/DX2 ! ! A48 A(20,17,22) 104.0564 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.6639 estimate D2E/DX2 ! ! A50 A(15,23,16) 109.6641 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0009 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.0892 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.0902 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.4325 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.8904 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 59.087 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 121.7262 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.7317 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -121.7543 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.4332 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.8913 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -59.0869 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -121.7263 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.7318 estimate D2E/DX2 ! ! D16 D(8,2,3,17) 121.7536 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.6423 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 67.0964 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -176.5397 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.6252 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -56.8865 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 59.4774 estimate D2E/DX2 ! ! D23 D(17,3,4,5) 59.5541 estimate D2E/DX2 ! ! D24 D(17,3,4,10) -178.7072 estimate D2E/DX2 ! ! D25 D(17,3,4,14) -62.3432 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 55.9701 estimate D2E/DX2 ! ! D27 D(2,3,17,20) -71.5992 estimate D2E/DX2 ! ! D28 D(2,3,17,22) 172.3263 estimate D2E/DX2 ! ! D29 D(4,3,17,16) -59.3704 estimate D2E/DX2 ! ! D30 D(4,3,17,20) 173.0604 estimate D2E/DX2 ! ! D31 D(4,3,17,22) 56.9858 estimate D2E/DX2 ! ! D32 D(9,3,17,16) 178.7033 estimate D2E/DX2 ! ! D33 D(9,3,17,20) 51.134 estimate D2E/DX2 ! ! D34 D(9,3,17,22) -64.9405 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0014 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 121.1356 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -120.8982 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -121.1384 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -0.0014 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.9648 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 120.8958 estimate D2E/DX2 ! ! D42 D(14,4,5,11) -117.9672 estimate D2E/DX2 ! ! D43 D(14,4,5,13) -0.001 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.6442 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.6268 estimate D2E/DX2 ! ! D46 D(4,5,6,16) -59.5531 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -67.0946 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 56.8881 estimate D2E/DX2 ! ! D49 D(11,5,6,16) 178.7081 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 176.5411 estimate D2E/DX2 ! ! D51 D(13,5,6,12) -59.4762 estimate D2E/DX2 ! ! D52 D(13,5,6,16) 62.3439 estimate D2E/DX2 ! ! D53 D(1,6,16,17) -55.9647 estimate D2E/DX2 ! ! D54 D(1,6,16,19) 71.6047 estimate D2E/DX2 ! ! D55 D(1,6,16,23) -172.3205 estimate D2E/DX2 ! ! D56 D(5,6,16,17) 59.3757 estimate D2E/DX2 ! ! D57 D(5,6,16,19) -173.0549 estimate D2E/DX2 ! ! D58 D(5,6,16,23) -56.9802 estimate D2E/DX2 ! ! D59 D(12,6,16,17) -178.6985 estimate D2E/DX2 ! ! D60 D(12,6,16,19) -51.1291 estimate D2E/DX2 ! ! D61 D(12,6,16,23) 64.9456 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 102.8765 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -131.0719 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -15.8172 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -102.88 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 131.0684 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 15.814 estimate D2E/DX2 ! ! D68 D(6,16,17,3) -0.0037 estimate D2E/DX2 ! ! D69 D(6,16,17,20) 126.2603 estimate D2E/DX2 ! ! D70 D(6,16,17,22) -120.2655 estimate D2E/DX2 ! ! D71 D(19,16,17,3) -126.2681 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0041 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.4701 estimate D2E/DX2 ! ! D74 D(23,16,17,3) 120.2571 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.4789 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0047 estimate D2E/DX2 ! ! D77 D(6,16,23,15) 109.3789 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -9.6143 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -129.9312 estimate D2E/DX2 ! ! D80 D(3,17,22,15) -109.3713 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 9.6221 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 129.9389 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773994 0.789474 0.000000 2 6 0 -0.773992 2.131495 0.000077 3 6 0 -1.990496 2.762862 0.652027 4 6 0 -2.066710 2.232387 2.107113 5 6 0 -2.066683 0.688352 2.107039 6 6 0 -1.990487 0.158030 0.651896 7 1 0 -0.001044 0.152178 -0.398588 8 1 0 -0.001041 2.768836 -0.398435 9 1 0 -1.965027 3.869633 0.640635 10 1 0 -1.211552 2.620012 2.686896 11 1 0 -1.211499 0.300698 2.686763 12 1 0 -1.965008 -0.948740 0.640386 13 1 0 -2.979044 0.294549 2.590087 14 1 0 -2.979093 2.626112 2.590183 15 6 0 -5.091880 1.460501 1.045227 16 6 0 -3.215388 0.682014 -0.147661 17 6 0 -3.215364 2.238952 -0.147631 18 1 0 -4.941369 1.460525 2.133911 19 1 0 -3.270568 0.230353 -1.156724 20 1 0 -3.270457 2.690657 -1.156680 21 1 0 -6.139955 1.460491 0.711936 22 8 0 -4.460240 2.620508 0.475760 23 8 0 -4.460228 0.300470 0.475819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342021 0.000000 3 C 2.408169 1.517743 0.000000 4 C 2.862348 2.474045 1.550641 0.000000 5 C 2.474042 2.862342 2.535046 1.544035 0.000000 6 C 1.517743 2.408172 2.604832 2.535039 1.550641 7 H 1.078179 2.161962 3.446358 3.856525 3.291278 8 H 2.161962 1.078178 2.249764 3.291282 3.856513 9 H 3.363979 2.202272 1.107123 2.200334 3.504458 10 H 3.280509 2.765701 2.183541 1.103493 2.190615 11 H 2.765684 3.280474 3.287741 2.190617 1.103492 12 H 2.202271 3.363980 3.711708 3.504454 2.200336 13 H 3.437404 3.865847 3.290269 2.195640 1.104907 14 H 3.865844 3.437407 2.180017 1.104907 2.195640 15 C 4.492985 4.492964 3.386640 3.297736 3.297799 16 C 2.448215 2.843103 2.543578 2.967680 2.530462 17 C 2.843074 2.448196 1.553781 2.530478 2.967721 18 H 4.729789 4.729744 3.549607 2.976601 2.976708 19 H 2.807759 3.344461 3.365080 4.013732 3.508739 20 H 3.344358 2.807683 2.216965 3.508755 4.013746 21 H 5.454416 5.454406 4.349456 4.374205 4.374249 22 O 4.143361 3.748844 2.480115 2.922488 3.481869 23 O 3.748846 4.143346 3.491991 3.481717 2.922394 6 7 8 9 10 6 C 0.000000 7 H 2.249763 0.000000 8 H 3.446360 2.616658 0.000000 9 H 3.711707 4.330899 2.479649 0.000000 10 H 3.287753 4.132281 3.317643 2.513257 0.000000 11 H 2.183543 3.317627 4.132234 4.182313 2.319314 12 H 1.107123 2.479646 4.330899 4.818373 4.182331 13 H 2.180015 4.221485 4.890998 4.196406 2.922529 14 H 3.290247 4.891000 4.221493 2.524958 1.770195 15 C 3.386706 5.450956 5.450921 3.967974 4.369953 16 C 1.553780 3.267369 3.840539 3.513649 3.975665 17 C 2.543581 3.840502 3.267346 2.200869 3.492136 18 H 3.549728 5.703695 5.703621 4.110023 3.944837 19 H 2.216967 3.357182 4.208171 4.263719 4.972266 20 H 3.365036 4.208045 3.357101 2.514851 4.360867 21 H 4.349494 6.374259 6.374242 4.820692 5.434530 22 O 3.492063 5.171225 4.546501 2.795279 3.929771 23 O 2.480103 4.546526 5.171218 4.357995 4.563226 11 12 13 14 15 11 H 0.000000 12 H 2.513271 0.000000 13 H 1.770198 2.524950 0.000000 14 H 2.922545 4.196385 2.331563 0.000000 15 C 4.370027 3.968081 2.865329 2.865206 0.000000 16 C 3.492124 2.200870 2.775113 3.366176 2.355896 17 C 3.975688 3.513651 3.366252 2.775129 2.355888 18 H 3.944968 4.110219 2.327728 2.327510 1.099039 19 H 4.360861 2.514826 3.758683 4.456897 3.111114 20 H 4.972250 4.263667 4.456963 3.758729 3.111151 21 H 5.434587 4.820757 3.857231 3.857140 1.099793 22 O 4.563373 4.358075 3.474825 2.581591 1.438359 23 O 3.929696 2.795305 2.581486 3.474609 1.438361 16 17 18 19 20 16 C 0.000000 17 C 1.556938 0.000000 18 H 2.964905 2.964874 0.000000 19 H 1.106910 2.248508 3.890139 0.000000 20 H 2.248510 1.106911 3.890136 2.460304 0.000000 21 H 3.146113 3.146123 1.859737 3.638477 3.638551 22 O 2.386644 1.443578 2.080027 3.129403 2.021229 23 O 1.443582 2.386648 2.080022 2.021238 3.129473 21 22 23 21 H 0.000000 22 O 2.054960 0.000000 23 O 2.054965 2.320038 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 2.021287 -0.670909 -0.663506 2 6 0 2.021255 0.671112 -0.663380 3 6 0 0.795455 1.302425 -0.029028 4 6 0 0.698264 0.771893 1.424787 5 6 0 0.698330 -0.772142 1.424656 6 6 0 0.795529 -1.302407 -0.029256 7 1 0 2.799924 -1.308172 -1.050923 8 1 0 2.799861 1.308486 -1.050673 9 1 0 0.821058 2.409197 -0.040010 10 1 0 1.544958 1.159517 2.016864 11 1 0 1.545069 -1.159797 2.016645 12 1 0 0.821199 -2.409176 -0.040438 13 1 0 -0.220896 -1.165985 1.894473 14 1 0 -0.221004 1.165578 1.894655 15 6 0 -2.311249 -0.000025 0.319329 16 6 0 -0.417719 -0.778422 -0.846386 17 6 0 -0.417734 0.778516 -0.846297 18 1 0 -2.176463 -0.000038 1.410072 19 1 0 -0.458322 -1.230047 -1.856157 20 1 0 -0.458272 1.230257 -1.856020 21 1 0 -3.354405 -0.000048 -0.029051 22 8 0 -1.671485 1.160018 -0.240921 23 8 0 -1.671417 -1.160020 -0.240948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9962826 1.1828682 1.0793780 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 389.0517910659 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) = -0.113641923066 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9970 ********************************************************************** 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 -- -1.16177 -1.10550 -1.04697 -0.96999 -0.95951 Alpha occ. eigenvalues -- -0.95033 -0.85908 -0.80714 -0.77380 -0.76140 Alpha occ. eigenvalues -- -0.66534 -0.64783 -0.63558 -0.61509 -0.56527 Alpha occ. eigenvalues -- -0.56337 -0.55806 -0.51788 -0.51755 -0.50263 Alpha occ. eigenvalues -- -0.49243 -0.48750 -0.47109 -0.46915 -0.43622 Alpha occ. eigenvalues -- -0.41410 -0.41341 -0.38109 -0.38038 -0.35596 Alpha virt. eigenvalues -- 0.02845 0.05959 0.08028 0.11063 0.12189 Alpha virt. eigenvalues -- 0.12552 0.13424 0.13943 0.14508 0.14724 Alpha virt. eigenvalues -- 0.15449 0.16602 0.17480 0.18653 0.19272 Alpha virt. eigenvalues -- 0.19567 0.20230 0.20272 0.20507 0.20916 Alpha virt. eigenvalues -- 0.22157 0.22279 0.22346 0.22465 0.23412 Alpha virt. eigenvalues -- 0.23479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172668 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.121445 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256303 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256302 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.121443 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.853428 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853428 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860124 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866357 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866357 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860125 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.858601 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858605 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.768826 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.896685 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.896688 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887796 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862941 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862937 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.869297 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.488485 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.488491 Mulliken charges: 1 1 C -0.172668 2 C -0.172668 3 C -0.121445 4 C -0.256303 5 C -0.256302 6 C -0.121443 7 H 0.146572 8 H 0.146572 9 H 0.139876 10 H 0.133643 11 H 0.133643 12 H 0.139875 13 H 0.141399 14 H 0.141395 15 C 0.231174 16 C 0.103315 17 C 0.103312 18 H 0.112204 19 H 0.137059 20 H 0.137063 21 H 0.130703 22 O -0.488485 23 O -0.488491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026096 2 C -0.026096 3 C 0.018431 4 C 0.018735 5 C 0.018740 6 C 0.018432 15 C 0.474081 16 C 0.240374 17 C 0.240375 22 O -0.488485 23 O -0.488491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5554 Y= 0.0000 Z= 0.3428 Tot= 1.5927 N-N= 3.890517910659D+02 E-N=-7.016640009612D+02 KE=-3.769606960884D+01 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 0.000024895 -0.000001132 0.000113744 2 6 0.000024656 0.000000626 0.000113618 3 6 -0.000050957 -0.000001579 -0.000025236 4 6 -0.000029968 0.000003105 -0.000019924 5 6 -0.000030226 -0.000002436 -0.000020366 6 6 -0.000051460 0.000001565 -0.000024308 7 1 0.000007019 0.000000364 0.000021091 8 1 0.000007219 -0.000000261 0.000020883 9 1 -0.000005397 0.000000085 -0.000003002 10 1 0.000000067 -0.000000809 -0.000004973 11 1 0.000000086 0.000000841 -0.000004851 12 1 -0.000005362 0.000000146 -0.000003011 13 1 0.000000644 -0.000001774 0.000002479 14 1 0.000000917 0.000001754 0.000002347 15 6 0.000294477 -0.000000212 0.000344230 16 6 -0.000020343 -0.000003150 -0.000075141 17 6 -0.000020541 0.000003159 -0.000074477 18 1 0.000088565 -0.000000099 0.000017089 19 1 0.000000920 -0.000001221 -0.000005875 20 1 0.000000847 0.000001162 -0.000005842 21 1 0.000008854 -0.000000018 0.000090511 22 8 -0.000122445 -0.000055829 -0.000228616 23 8 -0.000122465 0.000055712 -0.000230370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344230 RMS 0.000077329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189840 RMS 0.000063619 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00362 0.00608 0.01171 0.01235 0.01616 Eigenvalues --- 0.01886 0.01899 0.02727 0.03112 0.03627 Eigenvalues --- 0.03944 0.04340 0.04372 0.04909 0.04955 Eigenvalues --- 0.05162 0.05221 0.05498 0.06853 0.07139 Eigenvalues --- 0.07700 0.07744 0.07849 0.07849 0.08415 Eigenvalues --- 0.08422 0.08740 0.09523 0.10095 0.10414 Eigenvalues --- 0.11553 0.12003 0.12054 0.15987 0.15998 Eigenvalues --- 0.16285 0.18942 0.20825 0.23769 0.24150 Eigenvalues --- 0.25459 0.25791 0.27150 0.27720 0.27810 Eigenvalues --- 0.29938 0.32907 0.32907 0.32929 0.32929 Eigenvalues --- 0.33145 0.33145 0.33299 0.33299 0.33705 Eigenvalues --- 0.33789 0.36215 0.36215 0.36249 0.36301 Eigenvalues --- 0.39180 0.39456 0.50953 RFO step: Lambda=-2.23989384D-05 EMin= 3.62378513D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00597455 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53605 0.00005 0.00000 -0.00007 -0.00006 2.53599 R2 2.86812 -0.00001 0.00000 -0.00016 -0.00016 2.86796 R3 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03746 R4 2.86812 -0.00001 0.00000 -0.00016 -0.00015 2.86796 R5 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R6 2.93029 -0.00003 0.00000 -0.00001 -0.00001 2.93028 R7 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 R8 2.93622 -0.00001 0.00000 -0.00001 -0.00001 2.93621 R9 2.91780 -0.00003 0.00000 0.00019 0.00019 2.91799 R10 2.08530 0.00000 0.00000 -0.00001 -0.00001 2.08529 R11 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 R12 2.93029 -0.00003 0.00000 -0.00001 -0.00001 2.93028 R13 2.08530 0.00000 0.00000 -0.00001 -0.00001 2.08529 R14 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 R15 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 R16 2.93622 -0.00001 0.00000 -0.00002 -0.00002 2.93620 R17 2.07688 0.00003 0.00000 0.00009 0.00009 2.07697 R18 2.07831 -0.00004 0.00000 -0.00011 -0.00011 2.07820 R19 2.71811 0.00002 0.00000 -0.00024 -0.00024 2.71786 R20 2.71811 0.00002 0.00000 -0.00024 -0.00024 2.71787 R21 2.94219 -0.00009 0.00000 0.00021 0.00021 2.94240 R22 2.09176 0.00001 0.00000 0.00002 0.00002 2.09178 R23 2.72798 -0.00008 0.00000 -0.00012 -0.00012 2.72785 R24 2.09176 0.00001 0.00000 0.00002 0.00002 2.09178 R25 2.72797 -0.00008 0.00000 -0.00012 -0.00012 2.72785 A1 1.99986 0.00000 0.00000 0.00005 0.00005 1.99991 A2 2.20323 0.00000 0.00000 -0.00002 -0.00002 2.20321 A3 2.08000 0.00000 0.00000 -0.00004 -0.00004 2.07995 A4 1.99985 0.00000 0.00000 0.00006 0.00006 1.99991 A5 2.20323 0.00000 0.00000 -0.00002 -0.00002 2.20321 A6 2.08000 0.00000 0.00000 -0.00004 -0.00004 2.07995 A7 1.87566 -0.00005 0.00000 -0.00054 -0.00054 1.87513 A8 1.97469 0.00001 0.00000 0.00007 0.00007 1.97476 A9 1.84472 0.00010 0.00000 0.00135 0.00135 1.84607 A10 1.93133 0.00001 0.00000 -0.00001 -0.00001 1.93132 A11 1.90587 -0.00008 0.00000 -0.00085 -0.00085 1.90503 A12 1.92828 0.00001 0.00000 -0.00002 -0.00003 1.92825 A13 1.91990 0.00001 0.00000 -0.00002 -0.00002 1.91988 A14 1.91216 -0.00001 0.00000 -0.00005 -0.00005 1.91211 A15 1.90598 0.00000 0.00000 0.00004 0.00004 1.90602 A16 1.92974 0.00000 0.00000 -0.00002 -0.00002 1.92972 A17 1.93518 -0.00001 0.00000 0.00005 0.00004 1.93523 A18 1.85985 0.00000 0.00000 0.00001 0.00001 1.85985 A19 1.91989 0.00001 0.00000 -0.00001 -0.00001 1.91988 A20 1.92974 0.00000 0.00000 -0.00003 -0.00002 1.92972 A21 1.93518 -0.00001 0.00000 0.00005 0.00005 1.93523 A22 1.91216 -0.00001 0.00000 -0.00006 -0.00006 1.91211 A23 1.90598 0.00000 0.00000 0.00004 0.00004 1.90602 A24 1.85985 0.00000 0.00000 0.00001 0.00001 1.85986 A25 1.87566 -0.00005 0.00000 -0.00054 -0.00053 1.87512 A26 1.97469 0.00001 0.00000 0.00007 0.00007 1.97476 A27 1.84475 0.00010 0.00000 0.00134 0.00134 1.84608 A28 1.93134 0.00001 0.00000 -0.00001 -0.00001 1.93133 A29 1.90586 -0.00008 0.00000 -0.00084 -0.00084 1.90502 A30 1.92828 0.00001 0.00000 -0.00002 -0.00003 1.92825 A31 2.01607 0.00000 0.00000 0.00017 0.00017 2.01624 A32 1.90925 0.00002 0.00000 0.00069 0.00070 1.90994 A33 1.90924 0.00002 0.00000 0.00069 0.00069 1.90993 A34 1.87393 -0.00005 0.00000 -0.00027 -0.00027 1.87367 A35 1.87394 -0.00005 0.00000 -0.00027 -0.00026 1.87367 A36 1.87637 0.00005 0.00000 -0.00116 -0.00118 1.87519 A37 1.91475 0.00002 0.00000 -0.00002 -0.00002 1.91473 A38 1.95066 0.00009 0.00000 0.00126 0.00126 1.95192 A39 1.94811 -0.00019 0.00000 -0.00240 -0.00240 1.94571 A40 1.99112 -0.00007 0.00000 0.00046 0.00046 1.99158 A41 1.83828 0.00005 0.00000 -0.00045 -0.00046 1.83782 A42 1.81614 0.00009 0.00000 0.00095 0.00095 1.81708 A43 1.91474 0.00002 0.00000 -0.00002 -0.00002 1.91472 A44 1.95066 0.00009 0.00000 0.00126 0.00126 1.95191 A45 1.94812 -0.00019 0.00000 -0.00240 -0.00239 1.94573 A46 1.99112 -0.00007 0.00000 0.00046 0.00046 1.99158 A47 1.83828 0.00005 0.00000 -0.00046 -0.00046 1.83782 A48 1.81613 0.00009 0.00000 0.00095 0.00095 1.81708 A49 1.91400 -0.00010 0.00000 -0.00102 -0.00104 1.91295 A50 1.91400 -0.00010 0.00000 -0.00102 -0.00105 1.91295 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.12570 0.00002 0.00000 -0.00068 -0.00068 3.12501 D3 -3.12571 -0.00002 0.00000 0.00070 0.00070 -3.12501 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -1.00239 -0.00002 0.00000 -0.00040 -0.00040 -1.00278 D6 -3.13968 -0.00001 0.00000 -0.00005 -0.00005 -3.13973 D7 1.03126 -0.00009 0.00000 -0.00096 -0.00096 1.03031 D8 2.12452 0.00000 0.00000 -0.00102 -0.00102 2.12350 D9 -0.01277 0.00001 0.00000 -0.00068 -0.00068 -0.01345 D10 -2.12501 -0.00007 0.00000 -0.00158 -0.00158 -2.12659 D11 1.00240 0.00002 0.00000 0.00038 0.00038 1.00277 D12 3.13969 0.00001 0.00000 0.00003 0.00003 3.13972 D13 -1.03126 0.00009 0.00000 0.00094 0.00094 -1.03032 D14 -2.12452 0.00000 0.00000 0.00103 0.00103 -2.12350 D15 0.01277 -0.00001 0.00000 0.00068 0.00068 0.01345 D16 2.12500 0.00007 0.00000 0.00159 0.00159 2.12659 D17 -0.95369 -0.00003 0.00000 -0.00032 -0.00032 -0.95401 D18 1.17105 -0.00002 0.00000 -0.00040 -0.00040 1.17066 D19 -3.08120 -0.00003 0.00000 -0.00039 -0.00039 -3.08159 D20 -3.11760 -0.00001 0.00000 -0.00005 -0.00005 -3.11765 D21 -0.99286 -0.00001 0.00000 -0.00012 -0.00012 -0.99298 D22 1.03808 -0.00001 0.00000 -0.00012 -0.00012 1.03796 D23 1.03942 0.00002 0.00000 0.00055 0.00055 1.03997 D24 -3.11903 0.00003 0.00000 0.00048 0.00048 -3.11855 D25 -1.08809 0.00002 0.00000 0.00048 0.00048 -1.08761 D26 0.97686 -0.00007 0.00000 -0.00093 -0.00092 0.97594 D27 -1.24964 -0.00007 0.00000 -0.00247 -0.00247 -1.25211 D28 3.00766 -0.00011 0.00000 -0.00293 -0.00293 3.00473 D29 -1.03621 -0.00003 0.00000 -0.00060 -0.00060 -1.03680 D30 3.02047 -0.00002 0.00000 -0.00214 -0.00214 3.01833 D31 0.99459 -0.00007 0.00000 -0.00260 -0.00260 0.99199 D32 3.11896 0.00001 0.00000 -0.00001 -0.00001 3.11895 D33 0.89246 0.00001 0.00000 -0.00155 -0.00156 0.89090 D34 -1.13343 -0.00004 0.00000 -0.00201 -0.00201 -1.13544 D35 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D36 2.11421 0.00000 0.00000 -0.00007 -0.00007 2.11415 D37 -2.11007 0.00000 0.00000 -0.00005 -0.00005 -2.11012 D38 -2.11426 0.00000 0.00000 0.00012 0.00012 -2.11414 D39 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D40 2.05887 0.00000 0.00000 0.00005 0.00005 2.05892 D41 2.11003 0.00000 0.00000 0.00010 0.00010 2.11013 D42 -2.05892 0.00000 0.00000 0.00000 0.00000 -2.05891 D43 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D44 0.95372 0.00003 0.00000 0.00028 0.00028 0.95400 D45 3.11763 0.00001 0.00000 0.00001 0.00001 3.11764 D46 -1.03940 -0.00002 0.00000 -0.00058 -0.00058 -1.03998 D47 -1.17102 0.00002 0.00000 0.00036 0.00036 -1.17066 D48 0.99288 0.00001 0.00000 0.00009 0.00009 0.99297 D49 3.11905 -0.00003 0.00000 -0.00050 -0.00050 3.11854 D50 3.08122 0.00003 0.00000 0.00036 0.00036 3.08158 D51 -1.03806 0.00001 0.00000 0.00009 0.00009 -1.03797 D52 1.08811 -0.00002 0.00000 -0.00050 -0.00050 1.08760 D53 -0.97677 0.00007 0.00000 0.00085 0.00085 -0.97592 D54 1.24974 0.00007 0.00000 0.00240 0.00240 1.25214 D55 -3.00756 0.00011 0.00000 0.00286 0.00286 -3.00470 D56 1.03630 0.00002 0.00000 0.00053 0.00052 1.03682 D57 -3.02038 0.00002 0.00000 0.00207 0.00207 -3.01830 D58 -0.99449 0.00007 0.00000 0.00253 0.00253 -0.99196 D59 -3.11888 -0.00001 0.00000 -0.00005 -0.00006 -3.11893 D60 -0.89237 -0.00001 0.00000 0.00149 0.00150 -0.89088 D61 1.13352 0.00004 0.00000 0.00195 0.00195 1.13547 D62 1.79553 -0.00011 0.00000 -0.01226 -0.01226 1.78327 D63 -2.28764 -0.00013 0.00000 -0.01178 -0.01177 -2.29941 D64 -0.27606 -0.00018 0.00000 -0.01280 -0.01279 -0.28886 D65 -1.79559 0.00011 0.00000 0.01228 0.01229 -1.78331 D66 2.28758 0.00013 0.00000 0.01181 0.01180 2.29938 D67 0.27601 0.00018 0.00000 0.01283 0.01283 0.28883 D68 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D69 2.20366 0.00009 0.00000 0.00207 0.00207 2.20573 D70 -2.09903 0.00019 0.00000 0.00316 0.00316 -2.09587 D71 -2.20379 -0.00009 0.00000 -0.00198 -0.00198 -2.20577 D72 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D73 1.98043 0.00010 0.00000 0.00113 0.00113 1.98156 D74 2.09888 -0.00019 0.00000 -0.00307 -0.00307 2.09582 D75 -1.98058 -0.00010 0.00000 -0.00104 -0.00104 -1.98162 D76 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D77 1.90902 -0.00016 0.00000 -0.00939 -0.00939 1.89963 D78 -0.16780 -0.00011 0.00000 -0.00781 -0.00781 -0.17561 D79 -2.26773 -0.00009 0.00000 -0.00857 -0.00857 -2.27629 D80 -1.90889 0.00016 0.00000 0.00931 0.00931 -1.89958 D81 0.16794 0.00011 0.00000 0.00774 0.00774 0.17568 D82 2.26786 0.00009 0.00000 0.00849 0.00849 2.27635 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.042606 0.001800 NO RMS Displacement 0.005978 0.001200 NO Predicted change in Energy=-1.119839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773068 0.789482 0.002246 2 6 0 -0.773064 2.131469 0.002301 3 6 0 -1.991785 2.762890 0.649852 4 6 0 -2.072208 2.232455 2.104719 5 6 0 -2.072219 0.688319 2.104651 6 6 0 -1.991795 0.158012 0.649734 7 1 0 0.001580 0.152197 -0.393038 8 1 0 0.001591 2.768782 -0.392924 9 1 0 -1.966304 3.869662 0.638516 10 1 0 -1.218659 2.620039 2.686887 11 1 0 -1.218676 0.300674 2.686788 12 1 0 -1.966321 -0.948758 0.638296 13 1 0 -2.985942 0.294493 2.585102 14 1 0 -2.985923 2.626252 2.585210 15 6 0 -5.083526 1.460464 1.051557 16 6 0 -3.215216 0.681967 -0.152090 17 6 0 -3.215204 2.239017 -0.152031 18 1 0 -4.918822 1.460439 2.138230 19 1 0 -3.270555 0.229854 -1.160952 20 1 0 -3.270507 2.691210 -1.160860 21 1 0 -6.135749 1.460473 0.731797 22 8 0 -4.459373 2.619889 0.473042 23 8 0 -4.459369 0.301062 0.473000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341987 0.000000 3 C 2.408113 1.517661 0.000000 4 C 2.861876 2.473487 1.550635 0.000000 5 C 2.473487 2.861880 2.535105 1.544136 0.000000 6 C 1.517660 2.408113 2.604878 2.535106 1.550637 7 H 1.078175 2.161917 3.446280 3.855757 3.290368 8 H 2.161917 1.078174 2.249658 3.290366 3.855761 9 H 3.363950 2.202250 1.107123 2.200321 3.504527 10 H 3.279755 2.764825 2.183493 1.103488 2.190686 11 H 2.764826 3.279763 3.287752 2.190685 1.103488 12 H 2.202247 3.363949 3.711754 3.504530 2.200326 13 H 3.437001 3.865511 3.290369 2.195763 1.104909 14 H 3.865508 3.437001 2.180044 1.104908 2.195763 15 C 4.486794 4.486788 3.378838 3.282249 3.282253 16 C 2.449381 2.844117 2.543647 2.967098 2.529697 17 C 2.844114 2.449374 1.553774 2.529704 2.967102 18 H 4.711676 4.711665 3.532591 2.949635 2.949652 19 H 2.811344 3.347650 3.366086 4.013858 3.508613 20 H 3.347624 2.811312 2.217870 3.508615 4.013855 21 H 5.453515 5.453512 4.344588 4.358123 4.358122 22 O 4.142570 3.748203 2.478044 2.917368 3.477300 23 O 3.748197 4.142559 3.490107 3.477258 2.917318 6 7 8 9 10 6 C 0.000000 7 H 2.249656 0.000000 8 H 3.446279 2.616585 0.000000 9 H 3.711754 4.330845 2.479600 0.000000 10 H 3.287751 4.131001 3.316078 2.513236 0.000000 11 H 2.183495 3.316081 4.131008 4.182349 2.319365 12 H 1.107123 2.479594 4.330842 4.818420 4.182348 13 H 2.180047 4.220765 4.890409 4.196510 2.922638 14 H 3.290374 4.890407 4.220762 2.524938 1.770197 15 C 3.378852 5.445799 5.445790 3.961301 4.353862 16 C 1.553772 3.269020 3.841958 3.513721 3.975193 17 C 2.543646 3.841953 3.269013 2.200844 3.491536 18 H 3.532622 5.685875 5.685857 4.095224 3.916236 19 H 2.217876 3.361933 4.212239 4.264663 4.972839 20 H 3.366073 4.212208 3.361900 2.515441 4.361227 21 H 4.344593 6.375237 6.375234 4.816343 5.417079 22 O 3.490128 5.171045 4.546676 2.793691 3.924709 23 O 2.478027 4.546675 5.171037 4.356337 4.558635 11 12 13 14 15 11 H 0.000000 12 H 2.513238 0.000000 13 H 1.770199 2.524946 0.000000 14 H 2.922634 4.196517 2.331759 0.000000 15 C 4.353867 3.961326 2.848001 2.847997 0.000000 16 C 3.491530 2.200844 2.773973 3.365357 2.354869 17 C 3.975196 3.513721 3.365358 2.773987 2.354866 18 H 3.916254 4.095277 2.301119 2.301089 1.099084 19 H 4.361229 2.515442 3.757407 4.456172 3.113914 20 H 4.972832 4.264649 4.456171 3.757425 3.113930 21 H 5.417077 4.816354 3.836083 3.836090 1.099736 22 O 4.558678 4.356358 3.469764 2.575335 1.438232 23 O 3.924659 2.793683 2.575268 3.469723 1.438232 16 17 18 19 20 16 C 0.000000 17 C 1.557050 0.000000 18 H 2.958693 2.958681 0.000000 19 H 1.106920 2.248938 3.887895 0.000000 20 H 2.248940 1.106921 3.887896 2.461356 0.000000 21 H 3.149102 3.149106 1.859829 3.647775 3.647804 22 O 2.386265 1.443515 2.080450 3.129775 2.021911 23 O 1.443518 2.386269 2.080443 2.021917 3.129808 21 22 23 21 H 0.000000 22 O 2.054613 0.000000 23 O 2.054619 2.318826 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 2.023027 -0.670966 -0.657758 2 6 0 2.023018 0.671021 -0.657725 3 6 0 0.794283 1.302441 -0.029384 4 6 0 0.691050 0.772030 1.424052 5 6 0 0.691055 -0.772107 1.424009 6 6 0 0.794298 -1.302437 -0.029458 7 1 0 2.803787 -1.308250 -1.040830 8 1 0 2.803772 1.308334 -1.040759 9 1 0 0.819928 2.409213 -0.040337 10 1 0 1.535358 1.159631 2.019532 11 1 0 1.535363 -1.159734 2.019471 12 1 0 0.819959 -2.409207 -0.040477 13 1 0 -0.230089 -1.165934 1.890073 14 1 0 -0.230094 1.165825 1.890143 15 6 0 -2.303368 -0.000007 0.323791 16 6 0 -0.416398 -0.778507 -0.850385 17 6 0 -0.416401 0.778543 -0.850352 18 1 0 -2.155732 -0.000014 1.412914 19 1 0 -0.455899 -1.230637 -1.859984 20 1 0 -0.455876 1.230719 -1.859932 21 1 0 -3.350445 -0.000014 -0.012437 22 8 0 -1.670227 1.159413 -0.244881 23 8 0 -1.670201 -1.159413 -0.244884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9964737 1.1851769 1.0814146 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 389.1813273626 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\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000822 0.000007 Ang= 0.09 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) = -0.113655795829 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9970 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 -0.000005513 -0.000048934 0.000058072 2 6 -0.000005263 0.000049250 0.000059975 3 6 0.000100933 -0.000019992 -0.000087925 4 6 0.000069438 -0.000025123 0.000077597 5 6 0.000070058 0.000024764 0.000076864 6 6 0.000101362 0.000020007 -0.000086306 7 1 0.000002817 -0.000000920 -0.000003450 8 1 0.000002692 0.000001043 -0.000003708 9 1 -0.000001789 -0.000001535 -0.000018916 10 1 0.000001671 -0.000004468 0.000003404 11 1 0.000001679 0.000004263 0.000003544 12 1 -0.000002017 0.000001587 -0.000018543 13 1 0.000034604 -0.000031908 0.000038935 14 1 0.000034362 0.000031876 0.000039125 15 6 -0.000089821 -0.000000126 0.000285033 16 6 0.000144717 -0.000069870 0.000004788 17 6 0.000145299 0.000069733 0.000003723 18 1 0.000035102 0.000000316 0.000028264 19 1 -0.000023124 0.000012988 0.000108462 20 1 -0.000023391 -0.000013250 0.000108223 21 1 -0.000006854 -0.000000156 0.000088231 22 8 -0.000293178 0.000024754 -0.000381765 23 8 -0.000293782 -0.000024299 -0.000383625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383625 RMS 0.000102276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202916 RMS 0.000061872 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.39D-05 DEPred=-1.12D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 5.0454D-01 1.1563D-01 Trust test= 1.24D+00 RLast= 3.85D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00362 0.00567 0.00609 0.01172 0.01616 Eigenvalues --- 0.01886 0.01933 0.02869 0.03114 0.03630 Eigenvalues --- 0.03938 0.04346 0.04459 0.04910 0.05031 Eigenvalues --- 0.05180 0.05220 0.05890 0.06859 0.07207 Eigenvalues --- 0.07701 0.07813 0.07849 0.07849 0.08414 Eigenvalues --- 0.08506 0.09458 0.09963 0.10181 0.10405 Eigenvalues --- 0.11544 0.11999 0.12067 0.15985 0.15998 Eigenvalues --- 0.16271 0.18934 0.22890 0.23769 0.24144 Eigenvalues --- 0.25690 0.25791 0.27575 0.27810 0.28378 Eigenvalues --- 0.29933 0.32907 0.32907 0.32929 0.33130 Eigenvalues --- 0.33145 0.33146 0.33299 0.33299 0.33701 Eigenvalues --- 0.33786 0.36215 0.36216 0.36225 0.36274 Eigenvalues --- 0.39438 0.40627 0.50967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.96091283D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30151 -0.30151 Iteration 1 RMS(Cart)= 0.00418861 RMS(Int)= 0.00002165 Iteration 2 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53599 -0.00002 -0.00002 0.00014 0.00013 2.53611 R2 2.86796 -0.00005 -0.00005 -0.00012 -0.00016 2.86780 R3 2.03746 0.00000 0.00000 0.00001 0.00001 2.03746 R4 2.86796 -0.00005 -0.00005 -0.00012 -0.00016 2.86780 R5 2.03745 0.00000 0.00000 0.00001 0.00001 2.03746 R6 2.93028 0.00012 0.00000 0.00054 0.00053 2.93081 R7 2.09216 0.00000 0.00000 -0.00001 -0.00001 2.09215 R8 2.93621 0.00020 0.00000 0.00083 0.00082 2.93703 R9 2.91799 0.00004 0.00006 0.00016 0.00022 2.91821 R10 2.08529 0.00000 0.00000 0.00000 0.00000 2.08529 R11 2.08797 0.00000 0.00000 0.00000 0.00000 2.08798 R12 2.93028 0.00012 0.00000 0.00053 0.00053 2.93081 R13 2.08529 0.00000 0.00000 0.00000 0.00000 2.08529 R14 2.08797 0.00000 0.00000 0.00000 0.00000 2.08798 R15 2.09216 0.00000 0.00000 -0.00001 -0.00001 2.09215 R16 2.93620 0.00020 0.00000 0.00083 0.00082 2.93703 R17 2.07697 0.00003 0.00003 0.00015 0.00018 2.07714 R18 2.07820 -0.00002 -0.00003 -0.00010 -0.00013 2.07807 R19 2.71786 0.00011 -0.00007 0.00035 0.00028 2.71814 R20 2.71787 0.00011 -0.00007 0.00035 0.00028 2.71814 R21 2.94240 0.00007 0.00006 -0.00004 0.00002 2.94242 R22 2.09178 -0.00010 0.00001 -0.00040 -0.00040 2.09138 R23 2.72785 0.00020 -0.00004 0.00062 0.00059 2.72844 R24 2.09178 -0.00010 0.00001 -0.00040 -0.00040 2.09138 R25 2.72785 0.00020 -0.00004 0.00063 0.00059 2.72844 A1 1.99991 0.00002 0.00002 -0.00002 0.00000 1.99991 A2 2.20321 -0.00001 -0.00001 0.00000 -0.00001 2.20320 A3 2.07995 -0.00001 -0.00001 0.00002 0.00001 2.07996 A4 1.99991 0.00002 0.00002 -0.00001 0.00000 1.99991 A5 2.20321 -0.00001 -0.00001 0.00000 -0.00001 2.20320 A6 2.07995 -0.00001 -0.00001 0.00002 0.00000 2.07996 A7 1.87513 -0.00008 -0.00016 -0.00115 -0.00132 1.87381 A8 1.97476 0.00000 0.00002 -0.00017 -0.00015 1.97461 A9 1.84607 0.00000 0.00041 0.00013 0.00053 1.84660 A10 1.93132 0.00000 0.00000 0.00012 0.00012 1.93144 A11 1.90503 0.00012 -0.00026 0.00132 0.00107 1.90610 A12 1.92825 -0.00004 -0.00001 -0.00021 -0.00021 1.92804 A13 1.91988 -0.00002 -0.00001 -0.00010 -0.00011 1.91977 A14 1.91211 0.00000 -0.00002 -0.00032 -0.00033 1.91177 A15 1.90602 0.00002 0.00001 0.00057 0.00058 1.90660 A16 1.92972 0.00001 -0.00001 -0.00040 -0.00040 1.92931 A17 1.93523 0.00000 0.00001 0.00063 0.00064 1.93587 A18 1.85985 -0.00002 0.00000 -0.00038 -0.00038 1.85948 A19 1.91988 -0.00002 0.00000 -0.00010 -0.00010 1.91977 A20 1.92972 0.00001 -0.00001 -0.00040 -0.00040 1.92931 A21 1.93523 0.00000 0.00001 0.00063 0.00064 1.93587 A22 1.91211 0.00000 -0.00002 -0.00032 -0.00033 1.91177 A23 1.90602 0.00002 0.00001 0.00056 0.00058 1.90660 A24 1.85986 -0.00002 0.00000 -0.00038 -0.00038 1.85948 A25 1.87512 -0.00008 -0.00016 -0.00115 -0.00131 1.87381 A26 1.97476 0.00000 0.00002 -0.00017 -0.00015 1.97461 A27 1.84608 0.00000 0.00040 0.00012 0.00052 1.84660 A28 1.93133 0.00000 0.00000 0.00012 0.00012 1.93144 A29 1.90502 0.00012 -0.00025 0.00133 0.00108 1.90610 A30 1.92825 -0.00004 -0.00001 -0.00021 -0.00021 1.92804 A31 2.01624 -0.00003 0.00005 -0.00010 -0.00005 2.01619 A32 1.90994 0.00005 0.00021 0.00067 0.00089 1.91083 A33 1.90993 0.00005 0.00021 0.00067 0.00089 1.91083 A34 1.87367 0.00002 -0.00008 0.00014 0.00007 1.87373 A35 1.87367 0.00002 -0.00008 0.00013 0.00007 1.87374 A36 1.87519 -0.00013 -0.00036 -0.00168 -0.00208 1.87311 A37 1.91473 -0.00003 -0.00001 -0.00010 -0.00011 1.91462 A38 1.95192 -0.00003 0.00038 -0.00011 0.00027 1.95219 A39 1.94571 0.00017 -0.00072 0.00184 0.00113 1.94684 A40 1.99158 0.00003 0.00014 -0.00027 -0.00013 1.99145 A41 1.83782 -0.00004 -0.00014 -0.00046 -0.00061 1.83721 A42 1.81708 -0.00008 0.00029 -0.00084 -0.00056 1.81653 A43 1.91472 -0.00003 -0.00001 -0.00010 -0.00010 1.91462 A44 1.95191 -0.00003 0.00038 -0.00010 0.00027 1.95219 A45 1.94573 0.00017 -0.00072 0.00183 0.00112 1.94685 A46 1.99158 0.00003 0.00014 -0.00027 -0.00013 1.99145 A47 1.83782 -0.00004 -0.00014 -0.00046 -0.00061 1.83720 A48 1.81708 -0.00008 0.00029 -0.00084 -0.00055 1.81653 A49 1.91295 0.00009 -0.00031 -0.00072 -0.00109 1.91187 A50 1.91295 0.00009 -0.00032 -0.00072 -0.00109 1.91186 D1 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D2 3.12501 0.00001 -0.00021 0.00002 -0.00019 3.12483 D3 -3.12501 -0.00001 0.00021 -0.00002 0.00019 -3.12482 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -1.00278 -0.00007 -0.00012 -0.00099 -0.00111 -1.00389 D6 -3.13973 -0.00001 -0.00002 -0.00022 -0.00024 -3.13997 D7 1.03031 0.00003 -0.00029 0.00005 -0.00023 1.03007 D8 2.12350 -0.00006 -0.00031 -0.00098 -0.00129 2.12221 D9 -0.01345 0.00000 -0.00020 -0.00021 -0.00041 -0.01386 D10 -2.12659 0.00005 -0.00048 0.00006 -0.00041 -2.12701 D11 1.00277 0.00007 0.00011 0.00100 0.00111 1.00389 D12 3.13972 0.00001 0.00001 0.00023 0.00024 3.13996 D13 -1.03032 -0.00003 0.00028 -0.00004 0.00024 -1.03008 D14 -2.12350 0.00006 0.00031 0.00098 0.00128 -2.12221 D15 0.01345 0.00000 0.00020 0.00021 0.00041 0.01386 D16 2.12659 -0.00005 0.00048 -0.00006 0.00042 2.12701 D17 -0.95401 -0.00004 -0.00010 -0.00085 -0.00095 -0.95496 D18 1.17066 -0.00004 -0.00012 -0.00162 -0.00174 1.16892 D19 -3.08159 -0.00005 -0.00012 -0.00193 -0.00205 -3.08364 D20 -3.11765 0.00001 -0.00001 0.00005 0.00004 -3.11761 D21 -0.99298 0.00001 -0.00004 -0.00072 -0.00075 -0.99373 D22 1.03796 0.00000 -0.00004 -0.00103 -0.00106 1.03690 D23 1.03997 -0.00003 0.00017 -0.00064 -0.00048 1.03949 D24 -3.11855 -0.00002 0.00014 -0.00141 -0.00127 -3.11982 D25 -1.08761 -0.00003 0.00014 -0.00172 -0.00158 -1.08919 D26 0.97594 0.00000 -0.00028 -0.00001 -0.00029 0.97565 D27 -1.25211 0.00002 -0.00075 0.00050 -0.00025 -1.25236 D28 3.00473 0.00003 -0.00088 0.00045 -0.00045 3.00428 D29 -1.03680 0.00003 -0.00018 0.00063 0.00045 -1.03635 D30 3.01833 0.00005 -0.00065 0.00114 0.00050 3.01883 D31 0.99199 0.00006 -0.00078 0.00109 0.00030 0.99229 D32 3.11895 -0.00002 0.00000 -0.00026 -0.00026 3.11869 D33 0.89090 -0.00001 -0.00047 0.00025 -0.00022 0.89068 D34 -1.13544 0.00001 -0.00061 0.00020 -0.00042 -1.13586 D35 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D36 2.11415 0.00000 -0.00002 -0.00072 -0.00074 2.11341 D37 -2.11012 -0.00002 -0.00001 -0.00105 -0.00107 -2.11118 D38 -2.11414 0.00000 0.00004 0.00072 0.00076 -2.11338 D39 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D40 2.05892 -0.00001 0.00001 -0.00033 -0.00031 2.05861 D41 2.11013 0.00002 0.00003 0.00105 0.00108 2.11121 D42 -2.05891 0.00001 0.00000 0.00033 0.00033 -2.05858 D43 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D44 0.95400 0.00004 0.00009 0.00085 0.00094 0.95494 D45 3.11764 -0.00001 0.00000 -0.00005 -0.00004 3.11760 D46 -1.03998 0.00003 -0.00017 0.00065 0.00048 -1.03950 D47 -1.17066 0.00004 0.00011 0.00162 0.00173 -1.16894 D48 0.99297 -0.00001 0.00003 0.00072 0.00074 0.99372 D49 3.11854 0.00002 -0.00015 0.00142 0.00126 3.11981 D50 3.08158 0.00005 0.00011 0.00193 0.00204 3.08362 D51 -1.03797 0.00000 0.00003 0.00103 0.00106 -1.03691 D52 1.08760 0.00003 -0.00015 0.00173 0.00158 1.08918 D53 -0.97592 0.00000 0.00026 -0.00001 0.00024 -0.97567 D54 1.25214 -0.00002 0.00072 -0.00053 0.00020 1.25234 D55 -3.00470 -0.00003 0.00086 -0.00048 0.00039 -3.00431 D56 1.03682 -0.00003 0.00016 -0.00065 -0.00050 1.03633 D57 -3.01830 -0.00005 0.00063 -0.00117 -0.00055 -3.01885 D58 -0.99196 -0.00006 0.00076 -0.00112 -0.00035 -0.99231 D59 -3.11893 0.00002 -0.00002 0.00024 0.00022 -3.11871 D60 -0.89088 0.00000 0.00045 -0.00028 0.00017 -0.89070 D61 1.13547 -0.00001 0.00059 -0.00023 0.00037 1.13584 D62 1.78327 -0.00008 -0.00370 -0.01178 -0.01549 1.76779 D63 -2.29941 -0.00007 -0.00355 -0.01139 -0.01493 -2.31434 D64 -0.28886 -0.00009 -0.00386 -0.01199 -0.01584 -0.30470 D65 -1.78331 0.00008 0.00370 0.01181 0.01552 -1.76779 D66 2.29938 0.00007 0.00356 0.01141 0.01496 2.31434 D67 0.28883 0.00009 0.00387 0.01201 0.01587 0.30470 D68 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 D69 2.20573 -0.00005 0.00063 -0.00041 0.00021 2.20594 D70 -2.09587 -0.00016 0.00095 -0.00184 -0.00089 -2.09675 D71 -2.20577 0.00005 -0.00060 0.00045 -0.00014 -2.20592 D72 -0.00003 0.00000 0.00001 0.00002 0.00004 0.00001 D73 1.98156 -0.00011 0.00034 -0.00140 -0.00106 1.98050 D74 2.09582 0.00016 -0.00092 0.00188 0.00096 2.09678 D75 -1.98162 0.00011 -0.00031 0.00145 0.00114 -1.98048 D76 -0.00004 0.00000 0.00001 0.00003 0.00004 0.00001 D77 1.89963 -0.00005 -0.00283 -0.00679 -0.00962 1.89001 D78 -0.17561 -0.00007 -0.00236 -0.00737 -0.00973 -0.18534 D79 -2.27629 -0.00004 -0.00258 -0.00647 -0.00904 -2.28534 D80 -1.89958 0.00004 0.00281 0.00675 0.00956 -1.89002 D81 0.17568 0.00007 0.00233 0.00732 0.00965 0.18533 D82 2.27635 0.00004 0.00256 0.00642 0.00898 2.28533 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.032035 0.001800 NO RMS Displacement 0.004192 0.001200 NO Predicted change in Energy=-6.945201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773090 0.789442 0.004506 2 6 0 -0.773080 2.131496 0.004557 3 6 0 -1.993292 2.762893 0.649116 4 6 0 -2.074644 2.232524 2.104257 5 6 0 -2.074667 0.688273 2.104194 6 6 0 -1.993315 0.158016 0.649011 7 1 0 0.002594 0.152156 -0.388753 8 1 0 0.002613 2.768799 -0.388655 9 1 0 -1.967745 3.869657 0.637544 10 1 0 -1.220886 2.619684 2.686402 11 1 0 -1.220928 0.301039 2.686317 12 1 0 -1.967787 -0.948748 0.637352 13 1 0 -2.987959 0.293795 2.584933 14 1 0 -2.987917 2.626990 2.585040 15 6 0 -5.079647 1.460444 1.053984 16 6 0 -3.215651 0.681967 -0.155310 17 6 0 -3.215645 2.239028 -0.155235 18 1 0 -4.901870 1.460383 2.138690 19 1 0 -3.269305 0.230081 -1.164134 20 1 0 -3.269303 2.691015 -1.164015 21 1 0 -6.135588 1.460469 0.746973 22 8 0 -4.461993 2.619115 0.466690 23 8 0 -4.462005 0.301826 0.466571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342054 0.000000 3 C 2.408095 1.517576 0.000000 4 C 2.861028 2.472451 1.550917 0.000000 5 C 2.472453 2.861030 2.535334 1.544251 0.000000 6 C 1.517575 2.408094 2.604877 2.535338 1.550919 7 H 1.078180 2.161978 3.446256 3.854600 3.288954 8 H 2.161977 1.078180 2.249587 3.288951 3.854605 9 H 3.363876 2.202068 1.107120 2.200655 3.504811 10 H 3.277632 2.762453 2.183495 1.103489 2.190493 11 H 2.762463 3.277648 3.287470 2.190492 1.103489 12 H 2.202066 3.363875 3.711747 3.504814 2.200656 13 H 3.436555 3.865381 3.291381 2.196329 1.104909 14 H 3.865384 3.436555 2.180722 1.104909 2.196329 15 C 4.483088 4.483094 3.374297 3.275550 3.275529 16 C 2.450142 2.844793 2.543918 2.968462 2.531253 17 C 2.844801 2.450147 1.554208 2.531251 2.968449 18 H 4.695926 4.695937 3.517839 2.930972 2.930942 19 H 2.812418 3.348486 3.366188 4.014894 3.509853 20 H 3.348507 2.812428 2.218291 3.509847 4.014887 21 H 5.455081 5.455084 4.343328 4.350811 4.350794 22 O 4.143588 3.749589 2.479603 2.920704 3.479783 23 O 3.749582 4.143587 3.490662 3.479814 2.920708 6 7 8 9 10 6 C 0.000000 7 H 2.249587 0.000000 8 H 3.446254 2.616642 0.000000 9 H 3.711747 4.330743 2.479372 0.000000 10 H 3.287464 4.128217 3.312878 2.513573 0.000000 11 H 2.183496 3.312888 4.128237 4.182134 2.318645 12 H 1.107119 2.479371 4.330741 4.818405 4.182126 13 H 2.180722 4.219748 4.889927 4.197612 2.922773 14 H 3.291394 4.889928 4.219744 2.525414 1.769951 15 C 3.374280 5.442635 5.442644 3.957482 4.347259 16 C 1.554208 3.269908 3.842726 3.513867 3.976074 17 C 2.543917 3.842737 3.269913 2.201069 3.492687 18 H 3.517811 5.670378 5.670395 4.082540 3.897898 19 H 2.218296 3.363422 4.213301 4.264577 4.973214 20 H 3.366198 4.213330 3.363432 2.515723 4.361973 21 H 4.343317 6.377995 6.378000 4.815296 5.409201 22 O 3.490647 5.172060 4.548266 2.795410 3.928344 23 O 2.479596 4.548255 5.172058 4.356603 4.561247 11 12 13 14 15 11 H 0.000000 12 H 2.513568 0.000000 13 H 1.769951 2.525418 0.000000 14 H 2.922764 4.197625 2.333194 0.000000 15 C 4.347234 3.957456 2.842540 2.842586 0.000000 16 C 3.492688 2.201069 2.776951 3.368159 2.354337 17 C 3.976068 3.513867 3.368129 2.776955 2.354338 18 H 3.897859 4.082495 2.285414 2.285480 1.099177 19 H 4.361979 2.515738 3.760149 4.458773 3.116277 20 H 4.973216 4.264591 4.458747 3.760145 3.116275 21 H 5.409178 4.815278 3.827113 3.827152 1.099666 22 O 4.561219 4.356585 3.473736 2.580769 1.438378 23 O 3.928340 2.795393 2.580763 3.473793 1.438378 16 17 18 19 20 16 C 0.000000 17 C 1.557062 0.000000 18 H 2.951559 2.951565 0.000000 19 H 1.106709 2.248695 3.884271 0.000000 20 H 2.248697 1.106710 3.884275 2.460934 0.000000 21 H 3.153761 3.153759 1.859821 3.658109 3.658101 22 O 2.385958 1.443828 2.081282 3.128830 2.021603 23 O 1.443829 2.385961 2.081278 2.021604 3.128830 21 22 23 21 H 0.000000 22 O 2.054736 0.000000 23 O 2.054740 2.317289 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 2.022822 -0.671049 -0.656951 2 6 0 2.022830 0.671005 -0.656975 3 6 0 0.793490 1.302436 -0.030035 4 6 0 0.691258 0.772148 1.423818 5 6 0 0.691236 -0.772102 1.423840 6 6 0 0.793471 -1.302440 -0.029996 7 1 0 2.804072 -1.308355 -1.038999 8 1 0 2.804088 1.308288 -1.039047 9 1 0 0.819200 2.409200 -0.041301 10 1 0 1.536570 1.159343 2.018137 11 1 0 1.536531 -1.159302 2.018181 12 1 0 0.819164 -2.409205 -0.041225 13 1 0 -0.228862 -1.166555 1.891441 14 1 0 -0.228824 1.166640 1.891418 15 6 0 -2.298358 0.000005 0.330557 16 6 0 -0.417193 -0.778536 -0.851810 17 6 0 -0.417189 0.778525 -0.851822 18 1 0 -2.136171 0.000005 1.417703 19 1 0 -0.456358 -1.230479 -1.861276 20 1 0 -0.456360 1.230456 -1.861293 21 1 0 -3.349782 0.000011 0.008418 22 8 0 -1.672337 1.158645 -0.247874 23 8 0 -1.672346 -1.158645 -0.247865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9958219 1.1852404 1.0819037 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 389.1849200418 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\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000285 0.000004 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) = -0.113665607752 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9970 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 -0.000022941 0.000036756 -0.000061451 2 6 -0.000023271 -0.000036357 -0.000061197 3 6 -0.000054610 -0.000094912 -0.000034139 4 6 -0.000029157 -0.000029607 -0.000053667 5 6 -0.000029048 0.000029006 -0.000054171 6 6 -0.000054308 0.000095227 -0.000034200 7 1 0.000002902 0.000005815 -0.000008658 8 1 0.000002872 -0.000005788 -0.000008596 9 1 -0.000032850 -0.000016619 -0.000001605 10 1 0.000010897 0.000018171 0.000010943 11 1 0.000010911 -0.000018196 0.000010939 12 1 -0.000033028 0.000016554 -0.000001509 13 1 0.000051340 0.000006245 -0.000012732 14 1 0.000051170 -0.000006264 -0.000012849 15 6 -0.000082142 -0.000000162 0.000170695 16 6 0.000232437 -0.000132478 0.000326054 17 6 0.000232982 0.000132064 0.000324645 18 1 0.000011388 0.000000324 -0.000017905 19 1 -0.000010491 -0.000062054 0.000070758 20 1 -0.000010741 0.000061535 0.000070795 21 1 0.000045196 -0.000000221 0.000040585 22 8 -0.000134644 -0.000011105 -0.000330976 23 8 -0.000134862 0.000012067 -0.000331757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331757 RMS 0.000102554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175084 RMS 0.000050204 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.81D-06 DEPred=-6.95D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 5.0454D-01 1.3529D-01 Trust test= 1.41D+00 RLast= 4.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00307 0.00363 0.00609 0.01173 0.01617 Eigenvalues --- 0.01886 0.01933 0.02923 0.03112 0.03630 Eigenvalues --- 0.03937 0.04348 0.04486 0.04909 0.05026 Eigenvalues --- 0.05198 0.05224 0.05963 0.06859 0.07283 Eigenvalues --- 0.07701 0.07795 0.07849 0.07850 0.08400 Eigenvalues --- 0.08630 0.09429 0.10060 0.10387 0.11410 Eigenvalues --- 0.11530 0.11989 0.12106 0.15985 0.16002 Eigenvalues --- 0.16276 0.18926 0.23631 0.23777 0.24144 Eigenvalues --- 0.25790 0.25874 0.27700 0.27809 0.29909 Eigenvalues --- 0.30139 0.32907 0.32915 0.32929 0.33059 Eigenvalues --- 0.33145 0.33243 0.33299 0.33348 0.33720 Eigenvalues --- 0.33862 0.36194 0.36215 0.36216 0.36258 Eigenvalues --- 0.39414 0.40493 0.51121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.22385642D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69627 -0.74900 0.05273 Iteration 1 RMS(Cart)= 0.00383729 RMS(Int)= 0.00002153 Iteration 2 RMS(Cart)= 0.00002323 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53611 -0.00008 0.00009 -0.00008 0.00001 2.53613 R2 2.86780 0.00000 -0.00010 0.00013 0.00003 2.86783 R3 2.03746 0.00000 0.00001 0.00000 0.00001 2.03747 R4 2.86780 0.00000 -0.00010 0.00013 0.00003 2.86783 R5 2.03746 0.00000 0.00001 0.00000 0.00001 2.03747 R6 2.93081 -0.00005 0.00037 -0.00060 -0.00023 2.93058 R7 2.09215 -0.00002 0.00000 -0.00008 -0.00009 2.09207 R8 2.93703 -0.00017 0.00057 -0.00135 -0.00078 2.93625 R9 2.91821 -0.00001 0.00014 -0.00033 -0.00019 2.91802 R10 2.08529 0.00002 0.00000 0.00009 0.00009 2.08539 R11 2.08798 -0.00005 0.00000 -0.00024 -0.00024 2.08774 R12 2.93081 -0.00005 0.00037 -0.00061 -0.00024 2.93057 R13 2.08529 0.00002 0.00000 0.00009 0.00009 2.08539 R14 2.08798 -0.00005 0.00000 -0.00024 -0.00024 2.08774 R15 2.09215 -0.00002 0.00000 -0.00008 -0.00009 2.09207 R16 2.93703 -0.00017 0.00057 -0.00135 -0.00078 2.93625 R17 2.07714 -0.00002 0.00012 -0.00009 0.00003 2.07717 R18 2.07807 -0.00005 -0.00009 -0.00027 -0.00036 2.07771 R19 2.71814 0.00003 0.00020 0.00006 0.00026 2.71840 R20 2.71814 0.00003 0.00020 0.00006 0.00026 2.71840 R21 2.94242 0.00013 0.00000 0.00034 0.00034 2.94276 R22 2.09138 -0.00004 -0.00028 -0.00003 -0.00031 2.09107 R23 2.72844 0.00003 0.00042 -0.00023 0.00018 2.72862 R24 2.09138 -0.00004 -0.00028 -0.00003 -0.00031 2.09107 R25 2.72844 0.00003 0.00042 -0.00023 0.00019 2.72863 A1 1.99991 0.00000 0.00000 -0.00003 -0.00004 1.99988 A2 2.20320 -0.00001 0.00000 -0.00006 -0.00007 2.20313 A3 2.07996 0.00001 0.00001 0.00009 0.00010 2.08006 A4 1.99991 0.00000 0.00000 -0.00003 -0.00003 1.99988 A5 2.20320 -0.00001 -0.00001 -0.00006 -0.00007 2.20313 A6 2.07996 0.00001 0.00001 0.00009 0.00010 2.08006 A7 1.87381 0.00001 -0.00089 0.00042 -0.00047 1.87334 A8 1.97461 0.00001 -0.00011 0.00046 0.00036 1.97497 A9 1.84660 -0.00005 0.00030 -0.00070 -0.00041 1.84620 A10 1.93144 0.00000 0.00008 -0.00001 0.00007 1.93152 A11 1.90610 0.00006 0.00079 0.00012 0.00091 1.90700 A12 1.92804 -0.00002 -0.00015 -0.00030 -0.00044 1.92760 A13 1.91977 0.00000 -0.00007 0.00011 0.00004 1.91981 A14 1.91177 0.00000 -0.00023 -0.00005 -0.00029 1.91149 A15 1.90660 0.00000 0.00040 -0.00013 0.00027 1.90687 A16 1.92931 0.00001 -0.00028 0.00020 -0.00008 1.92924 A17 1.93587 0.00000 0.00044 -0.00006 0.00038 1.93625 A18 1.85948 -0.00001 -0.00026 -0.00008 -0.00034 1.85914 A19 1.91977 0.00000 -0.00007 0.00011 0.00004 1.91981 A20 1.92931 0.00001 -0.00028 0.00020 -0.00008 1.92924 A21 1.93587 0.00000 0.00044 -0.00006 0.00038 1.93625 A22 1.91177 0.00000 -0.00023 -0.00005 -0.00029 1.91149 A23 1.90660 0.00000 0.00040 -0.00013 0.00027 1.90687 A24 1.85948 -0.00001 -0.00026 -0.00008 -0.00034 1.85913 A25 1.87381 0.00001 -0.00089 0.00042 -0.00047 1.87334 A26 1.97461 0.00001 -0.00011 0.00046 0.00036 1.97497 A27 1.84660 -0.00005 0.00029 -0.00070 -0.00041 1.84619 A28 1.93144 0.00000 0.00008 -0.00001 0.00007 1.93151 A29 1.90610 0.00006 0.00080 0.00012 0.00092 1.90701 A30 1.92804 -0.00002 -0.00015 -0.00030 -0.00044 1.92760 A31 2.01619 -0.00001 -0.00004 0.00013 0.00009 2.01628 A32 1.91083 0.00003 0.00058 0.00042 0.00101 1.91184 A33 1.91083 0.00003 0.00058 0.00042 0.00102 1.91185 A34 1.87373 0.00001 0.00006 -0.00019 -0.00012 1.87362 A35 1.87374 0.00001 0.00006 -0.00020 -0.00012 1.87362 A36 1.87311 -0.00008 -0.00139 -0.00068 -0.00213 1.87098 A37 1.91462 -0.00002 -0.00007 0.00008 0.00001 1.91463 A38 1.95219 -0.00008 0.00012 -0.00080 -0.00068 1.95151 A39 1.94684 0.00018 0.00091 0.00151 0.00244 1.94928 A40 1.99145 0.00007 -0.00011 0.00047 0.00036 1.99181 A41 1.83721 -0.00004 -0.00040 -0.00023 -0.00066 1.83655 A42 1.81653 -0.00009 -0.00044 -0.00096 -0.00139 1.81514 A43 1.91462 -0.00002 -0.00007 0.00008 0.00001 1.91463 A44 1.95219 -0.00008 0.00012 -0.00079 -0.00067 1.95151 A45 1.94685 0.00017 0.00090 0.00150 0.00242 1.94927 A46 1.99145 0.00007 -0.00011 0.00047 0.00036 1.99181 A47 1.83720 -0.00004 -0.00040 -0.00023 -0.00065 1.83655 A48 1.81653 -0.00009 -0.00043 -0.00096 -0.00139 1.81514 A49 1.91187 0.00007 -0.00070 -0.00059 -0.00137 1.91050 A50 1.91186 0.00007 -0.00070 -0.00059 -0.00137 1.91050 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12483 -0.00001 -0.00009 -0.00005 -0.00014 3.12468 D3 -3.12482 0.00001 0.00010 0.00005 0.00015 -3.12468 D4 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D5 -1.00389 0.00000 -0.00075 0.00043 -0.00032 -1.00421 D6 -3.13997 0.00000 -0.00016 -0.00015 -0.00031 -3.14028 D7 1.03007 0.00006 -0.00011 0.00041 0.00030 1.03038 D8 2.12221 -0.00001 -0.00084 0.00038 -0.00046 2.12175 D9 -0.01386 -0.00002 -0.00025 -0.00020 -0.00045 -0.01431 D10 -2.12701 0.00005 -0.00020 0.00037 0.00017 -2.12684 D11 1.00389 0.00000 0.00076 -0.00043 0.00032 1.00421 D12 3.13996 0.00000 0.00017 0.00015 0.00031 3.14028 D13 -1.03008 -0.00006 0.00012 -0.00042 -0.00030 -1.03037 D14 -2.12221 0.00001 0.00084 -0.00038 0.00046 -2.12175 D15 0.01386 0.00002 0.00025 0.00020 0.00045 0.01431 D16 2.12701 -0.00005 0.00021 -0.00037 -0.00016 2.12684 D17 -0.95496 0.00001 -0.00064 0.00031 -0.00033 -0.95529 D18 1.16892 0.00002 -0.00119 0.00060 -0.00059 1.16833 D19 -3.08364 0.00000 -0.00141 0.00040 -0.00101 -3.08465 D20 -3.11761 -0.00001 0.00003 -0.00053 -0.00051 -3.11812 D21 -0.99373 0.00000 -0.00052 -0.00024 -0.00076 -0.99449 D22 1.03690 -0.00001 -0.00073 -0.00045 -0.00118 1.03572 D23 1.03949 -0.00002 -0.00036 -0.00023 -0.00060 1.03889 D24 -3.11982 -0.00001 -0.00091 0.00005 -0.00086 -3.12068 D25 -1.08919 -0.00002 -0.00112 -0.00015 -0.00127 -1.09047 D26 0.97565 0.00004 -0.00015 0.00044 0.00029 0.97593 D27 -1.25236 0.00003 -0.00004 0.00036 0.00032 -1.25204 D28 3.00428 0.00008 -0.00016 0.00110 0.00093 3.00522 D29 -1.03635 0.00002 0.00035 0.00026 0.00061 -1.03574 D30 3.01883 0.00001 0.00046 0.00019 0.00064 3.01947 D31 0.99229 0.00006 0.00034 0.00092 0.00126 0.99354 D32 3.11869 0.00000 -0.00018 0.00039 0.00021 3.11890 D33 0.89068 -0.00001 -0.00007 0.00031 0.00024 0.89092 D34 -1.13586 0.00004 -0.00018 0.00105 0.00085 -1.13500 D35 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D36 2.11341 0.00000 -0.00051 0.00013 -0.00038 2.11302 D37 -2.11118 0.00000 -0.00074 0.00012 -0.00062 -2.11180 D38 -2.11338 0.00000 0.00052 -0.00014 0.00038 -2.11300 D39 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D40 2.05861 0.00000 -0.00022 -0.00002 -0.00024 2.05837 D41 2.11121 0.00000 0.00075 -0.00014 0.00061 2.11182 D42 -2.05858 0.00000 0.00023 0.00000 0.00023 -2.05836 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D44 0.95494 -0.00001 0.00064 -0.00030 0.00034 0.95528 D45 3.11760 0.00001 -0.00003 0.00054 0.00051 3.11811 D46 -1.03950 0.00002 0.00036 0.00024 0.00061 -1.03889 D47 -1.16894 -0.00002 0.00118 -0.00059 0.00059 -1.16834 D48 0.99372 0.00000 0.00051 0.00025 0.00077 0.99448 D49 3.11981 0.00001 0.00091 -0.00005 0.00086 3.12067 D50 3.08362 0.00000 0.00140 -0.00039 0.00101 3.08464 D51 -1.03691 0.00001 0.00073 0.00046 0.00119 -1.03572 D52 1.08918 0.00002 0.00113 0.00015 0.00128 1.09047 D53 -0.97567 -0.00004 0.00013 -0.00042 -0.00030 -0.97597 D54 1.25234 -0.00003 0.00001 -0.00035 -0.00034 1.25200 D55 -3.00431 -0.00008 0.00012 -0.00109 -0.00095 -3.00525 D56 1.03633 -0.00002 -0.00037 -0.00025 -0.00062 1.03570 D57 -3.01885 -0.00001 -0.00049 -0.00017 -0.00066 -3.01951 D58 -0.99231 -0.00006 -0.00038 -0.00091 -0.00127 -0.99358 D59 -3.11871 0.00000 0.00016 -0.00037 -0.00022 -3.11893 D60 -0.89070 0.00001 0.00004 -0.00030 -0.00026 -0.89096 D61 1.13584 -0.00004 0.00015 -0.00104 -0.00087 1.13497 D62 1.76779 -0.00004 -0.01014 -0.00616 -0.01630 1.75149 D63 -2.31434 -0.00002 -0.00977 -0.00585 -0.01561 -2.32995 D64 -0.30470 -0.00005 -0.01036 -0.00650 -0.01685 -0.32155 D65 -1.76779 0.00004 0.01016 0.00616 0.01632 -1.75147 D66 2.31434 0.00002 0.00979 0.00585 0.01563 2.32997 D67 0.30470 0.00005 0.01038 0.00650 0.01687 0.32157 D68 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 D69 2.20594 -0.00007 0.00004 -0.00064 -0.00061 2.20534 D70 -2.09675 -0.00017 -0.00078 -0.00170 -0.00249 -2.09924 D71 -2.20592 0.00007 0.00000 0.00063 0.00063 -2.20528 D72 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D73 1.98050 -0.00011 -0.00080 -0.00106 -0.00186 1.97863 D74 2.09678 0.00017 0.00083 0.00169 0.00252 2.09930 D75 -1.98048 0.00011 0.00085 0.00106 0.00191 -1.97857 D76 0.00001 0.00000 0.00003 0.00000 0.00003 0.00003 D77 1.89001 0.00001 -0.00621 -0.00319 -0.00940 1.88061 D78 -0.18534 -0.00004 -0.00636 -0.00395 -0.01031 -0.19565 D79 -2.28534 -0.00005 -0.00585 -0.00394 -0.00978 -2.29512 D80 -1.89002 -0.00001 0.00616 0.00320 0.00936 -1.88066 D81 0.18533 0.00004 0.00631 0.00395 0.01026 0.19559 D82 2.28533 0.00005 0.00580 0.00394 0.00974 2.29507 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.030360 0.001800 NO RMS Displacement 0.003842 0.001200 NO Predicted change in Energy=-4.380455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773756 0.789436 0.005833 2 6 0 -0.773744 2.131497 0.005882 3 6 0 -1.994708 2.762855 0.649087 4 6 0 -2.076797 2.232475 2.104052 5 6 0 -2.076820 0.688326 2.103991 6 6 0 -1.994735 0.158055 0.648987 7 1 0 0.002465 0.152205 -0.386463 8 1 0 0.002488 2.768743 -0.386369 9 1 0 -1.969678 3.869585 0.637462 10 1 0 -1.223052 2.619575 2.686350 11 1 0 -1.223091 0.301155 2.686266 12 1 0 -1.969731 -0.948674 0.637280 13 1 0 -2.989821 0.293497 2.584702 14 1 0 -2.989783 2.627293 2.584801 15 6 0 -5.075924 1.460439 1.055593 16 6 0 -3.215401 0.681878 -0.157155 17 6 0 -3.215396 2.239119 -0.157077 18 1 0 -4.885804 1.460365 2.138219 19 1 0 -3.266723 0.229696 -1.165789 20 1 0 -3.266742 2.691404 -1.165664 21 1 0 -6.135082 1.460471 0.760581 22 8 0 -4.464627 2.618322 0.459812 23 8 0 -4.464653 0.302623 0.459656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342061 0.000000 3 C 2.408086 1.517589 0.000000 4 C 2.860560 2.471934 1.550794 0.000000 5 C 2.471936 2.860561 2.535184 1.544149 0.000000 6 C 1.517590 2.408085 2.604799 2.535186 1.550793 7 H 1.078183 2.161951 3.446238 3.854027 3.288345 8 H 2.161951 1.078183 2.249666 3.288344 3.854030 9 H 3.364001 2.202294 1.107074 2.200566 3.504653 10 H 3.276653 2.761341 2.183214 1.103539 2.190385 11 H 2.761348 3.276664 3.287165 2.190385 1.103539 12 H 2.202296 3.364001 3.711632 3.504653 2.200563 13 H 3.436199 3.865172 3.291592 2.196423 1.104782 14 H 3.865174 3.436199 2.180720 1.104782 2.196423 15 C 4.478939 4.478947 3.369781 3.269567 3.269545 16 C 2.449442 2.844234 2.543734 2.968809 2.531638 17 C 2.844245 2.449450 1.553795 2.531631 2.968795 18 H 4.680402 4.680419 3.503203 2.913391 2.913351 19 H 2.810852 3.347328 3.365812 4.014836 3.509653 20 H 3.347367 2.810882 2.217318 3.509648 4.014832 21 H 5.455617 5.455620 4.341812 4.344028 4.344013 22 O 4.144086 3.750423 2.481374 2.924746 3.482791 23 O 3.750422 4.144092 3.491311 3.482847 2.924782 6 7 8 9 10 6 C 0.000000 7 H 2.249667 0.000000 8 H 3.446238 2.616538 0.000000 9 H 3.711632 4.330899 2.479823 0.000000 10 H 3.287160 4.126983 3.311466 2.513547 0.000000 11 H 2.183212 3.311471 4.127000 4.181948 2.318421 12 H 1.107074 2.479827 4.330900 4.818259 4.181940 13 H 2.180718 4.219190 4.889583 4.197718 2.922746 14 H 3.291600 4.889583 4.219188 2.525081 1.769664 15 C 3.369756 5.438846 5.438858 3.953173 4.341381 16 C 1.553796 3.269220 3.842181 3.513504 3.976135 17 C 2.543734 3.842195 3.269228 2.200346 3.492744 18 H 3.503157 5.655129 5.655157 4.069447 3.880718 19 H 2.217318 3.361688 4.212125 4.264132 4.972634 20 H 3.365831 4.212173 3.361718 2.514308 4.361175 21 H 4.341799 6.379401 6.379407 4.813479 5.401865 22 O 3.491284 5.172314 4.549040 2.796782 3.932593 23 O 2.481379 4.549032 5.172316 4.356573 4.564473 11 12 13 14 15 11 H 0.000000 12 H 2.513540 0.000000 13 H 1.769663 2.525079 0.000000 14 H 2.922740 4.197723 2.333795 0.000000 15 C 4.341354 3.953131 2.837561 2.837606 0.000000 16 C 3.492749 2.200346 2.778400 3.369549 2.353393 17 C 3.976127 3.513504 3.369522 2.778394 2.353397 18 H 3.880669 4.069370 2.270613 2.270694 1.099192 19 H 4.361177 2.514319 3.761239 4.460055 3.118088 20 H 4.972642 4.264155 4.460032 3.761223 3.118075 21 H 5.401845 4.813453 3.818627 3.818659 1.099476 22 O 4.564419 4.356542 3.477789 2.586663 1.438517 23 O 3.932622 2.796772 2.586703 3.477869 1.438517 16 17 18 19 20 16 C 0.000000 17 C 1.557241 0.000000 18 H 2.943642 2.943655 0.000000 19 H 1.106546 2.248981 3.879747 0.000000 20 H 2.248982 1.106547 3.879750 2.461708 0.000000 21 H 3.158003 3.157999 1.859726 3.667859 3.667832 22 O 2.385587 1.443927 2.082139 3.127792 2.020505 23 O 1.443926 2.385586 2.082140 2.020501 3.127767 21 22 23 21 H 0.000000 22 O 2.054629 0.000000 23 O 2.054629 2.315698 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 2.021943 -0.671068 -0.657178 2 6 0 2.021955 0.670994 -0.657223 3 6 0 0.792731 1.302396 -0.029995 4 6 0 0.691728 0.772120 1.423817 5 6 0 0.691704 -0.772030 1.423865 6 6 0 0.792703 -1.302403 -0.029911 7 1 0 2.803199 -1.308326 -1.039302 8 1 0 2.803222 1.308212 -1.039393 9 1 0 0.817910 2.409126 -0.041372 10 1 0 1.537829 1.159261 2.017141 11 1 0 1.537788 -1.159160 2.017220 12 1 0 0.817856 -2.409133 -0.041213 13 1 0 -0.227471 -1.166824 1.892690 14 1 0 -0.227432 1.166971 1.892625 15 6 0 -2.293512 0.000009 0.336501 16 6 0 -0.417377 -0.778637 -0.851896 17 6 0 -0.417371 0.778604 -0.851927 18 1 0 -2.117487 0.000012 1.421507 19 1 0 -0.455578 -1.230891 -1.861079 20 1 0 -0.455598 1.230817 -1.861129 21 1 0 -3.348745 0.000020 0.027741 22 8 0 -1.674519 1.157849 -0.251363 23 8 0 -1.674544 -1.157849 -0.251355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952805 1.1855107 1.0825569 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 389.2133012702 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\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000291 0.000001 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) = -0.113670547581 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9970 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 0.000041983 0.000019717 -0.000078099 2 6 0.000041954 -0.000019706 -0.000078646 3 6 0.000008659 -0.000033279 0.000025790 4 6 -0.000001082 0.000027157 0.000001834 5 6 -0.000001285 -0.000027285 0.000002084 6 6 0.000008807 0.000033555 0.000024667 7 1 -0.000004959 0.000001077 -0.000012704 8 1 -0.000004917 -0.000001177 -0.000012555 9 1 0.000021347 0.000027014 0.000016282 10 1 0.000016144 0.000012714 0.000025482 11 1 0.000016210 -0.000012675 0.000025516 12 1 0.000021436 -0.000027181 0.000016037 13 1 0.000003084 -0.000002179 0.000013367 14 1 0.000002994 0.000002265 0.000013232 15 6 -0.000140437 -0.000000136 0.000074102 16 6 0.000024983 -0.000095648 0.000181994 17 6 0.000025137 0.000095555 0.000181470 18 1 -0.000006751 0.000000049 -0.000030898 19 1 -0.000015240 -0.000059496 -0.000069479 20 1 -0.000015221 0.000059267 -0.000069222 21 1 0.000024193 -0.000000079 -0.000005796 22 8 -0.000033578 -0.000041983 -0.000122580 23 8 -0.000033462 0.000042453 -0.000121877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181994 RMS 0.000052859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136005 RMS 0.000038197 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.94D-06 DEPred=-4.38D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 5.0454D-01 1.4216D-01 Trust test= 1.13D+00 RLast= 4.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00324 0.00363 0.00610 0.01177 0.01617 Eigenvalues --- 0.01886 0.01936 0.02898 0.03111 0.03630 Eigenvalues --- 0.03936 0.04348 0.04506 0.04909 0.05022 Eigenvalues --- 0.05196 0.05227 0.05896 0.06860 0.07240 Eigenvalues --- 0.07701 0.07785 0.07850 0.07858 0.08382 Eigenvalues --- 0.08670 0.09388 0.10017 0.10368 0.10642 Eigenvalues --- 0.11514 0.11980 0.12139 0.15985 0.16000 Eigenvalues --- 0.16286 0.18919 0.22796 0.23767 0.24146 Eigenvalues --- 0.25733 0.25790 0.27672 0.27808 0.29959 Eigenvalues --- 0.30644 0.32907 0.32929 0.32932 0.33145 Eigenvalues --- 0.33239 0.33284 0.33299 0.33476 0.33710 Eigenvalues --- 0.33871 0.36161 0.36215 0.36216 0.36250 Eigenvalues --- 0.39387 0.40640 0.51046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.30648568D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16891 -0.15008 -0.29279 0.27395 Iteration 1 RMS(Cart)= 0.00103398 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53613 -0.00003 0.00002 -0.00002 0.00000 2.53612 R2 2.86783 0.00007 0.00005 0.00026 0.00031 2.86814 R3 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.86783 0.00007 0.00004 0.00027 0.00031 2.86814 R5 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R6 2.93058 0.00004 -0.00003 0.00003 0.00000 2.93058 R7 2.09207 0.00003 -0.00001 0.00010 0.00009 2.09216 R8 2.93625 0.00006 -0.00011 0.00017 0.00006 2.93630 R9 2.91802 0.00005 -0.00008 0.00009 0.00001 2.91803 R10 2.08539 0.00003 0.00002 0.00009 0.00011 2.08550 R11 2.08774 0.00000 -0.00004 0.00003 -0.00001 2.08773 R12 2.93057 0.00004 -0.00003 0.00003 0.00000 2.93058 R13 2.08539 0.00003 0.00002 0.00009 0.00011 2.08550 R14 2.08774 0.00000 -0.00004 0.00003 -0.00001 2.08773 R15 2.09207 0.00003 -0.00001 0.00010 0.00009 2.09216 R16 2.93625 0.00006 -0.00011 0.00017 0.00006 2.93630 R17 2.07717 -0.00003 -0.00002 -0.00010 -0.00012 2.07706 R18 2.07771 -0.00002 -0.00003 -0.00007 -0.00011 2.07760 R19 2.71840 0.00001 0.00012 -0.00003 0.00009 2.71849 R20 2.71840 0.00001 0.00012 -0.00003 0.00009 2.71849 R21 2.94276 0.00012 0.00000 0.00043 0.00043 2.94319 R22 2.09107 0.00009 -0.00006 0.00041 0.00034 2.09141 R23 2.72862 0.00003 0.00008 -0.00011 -0.00003 2.72859 R24 2.09107 0.00009 -0.00006 0.00041 0.00034 2.09141 R25 2.72863 0.00003 0.00008 -0.00011 -0.00003 2.72859 A1 1.99988 0.00000 -0.00002 -0.00002 -0.00004 1.99983 A2 2.20313 0.00000 -0.00001 0.00001 0.00001 2.20314 A3 2.08006 0.00000 0.00003 0.00001 0.00004 2.08010 A4 1.99988 0.00000 -0.00002 -0.00002 -0.00004 1.99983 A5 2.20313 0.00000 -0.00001 0.00001 0.00001 2.20314 A6 2.08006 0.00000 0.00003 0.00001 0.00004 2.08010 A7 1.87334 0.00002 0.00004 0.00032 0.00037 1.87371 A8 1.97497 -0.00001 0.00004 -0.00014 -0.00011 1.97486 A9 1.84620 -0.00005 -0.00043 -0.00018 -0.00061 1.84559 A10 1.93152 -0.00002 0.00002 -0.00021 -0.00019 1.93133 A11 1.90700 0.00006 0.00041 -0.00003 0.00038 1.90738 A12 1.92760 -0.00001 -0.00007 0.00024 0.00017 1.92776 A13 1.91981 -0.00001 0.00001 -0.00001 0.00000 1.91981 A14 1.91149 0.00001 -0.00004 0.00012 0.00008 1.91157 A15 1.90687 0.00001 0.00004 -0.00001 0.00003 1.90691 A16 1.92924 0.00000 -0.00001 0.00006 0.00005 1.92928 A17 1.93625 0.00000 0.00006 -0.00013 -0.00006 1.93619 A18 1.85914 -0.00001 -0.00007 -0.00004 -0.00011 1.85903 A19 1.91981 -0.00001 0.00001 -0.00001 0.00000 1.91981 A20 1.92924 0.00000 -0.00001 0.00006 0.00005 1.92928 A21 1.93625 0.00000 0.00006 -0.00013 -0.00006 1.93619 A22 1.91149 0.00001 -0.00004 0.00012 0.00008 1.91157 A23 1.90687 0.00001 0.00004 -0.00001 0.00004 1.90691 A24 1.85913 -0.00001 -0.00007 -0.00004 -0.00011 1.85903 A25 1.87334 0.00002 0.00004 0.00032 0.00037 1.87371 A26 1.97497 -0.00001 0.00004 -0.00015 -0.00011 1.97486 A27 1.84619 -0.00005 -0.00043 -0.00018 -0.00060 1.84558 A28 1.93151 -0.00002 0.00002 -0.00020 -0.00019 1.93133 A29 1.90701 0.00006 0.00040 -0.00003 0.00037 1.90738 A30 1.92760 -0.00001 -0.00007 0.00024 0.00017 1.92776 A31 2.01628 0.00000 -0.00003 0.00017 0.00014 2.01642 A32 1.91184 0.00001 0.00000 0.00008 0.00007 1.91191 A33 1.91185 0.00001 0.00000 0.00008 0.00007 1.91191 A34 1.87362 0.00002 0.00005 -0.00007 -0.00003 1.87359 A35 1.87362 0.00002 0.00005 -0.00008 -0.00003 1.87359 A36 1.87098 -0.00007 -0.00007 -0.00021 -0.00025 1.87073 A37 1.91463 -0.00002 0.00001 -0.00008 -0.00008 1.91455 A38 1.95151 -0.00005 -0.00046 0.00000 -0.00045 1.95106 A39 1.94928 0.00014 0.00109 0.00023 0.00132 1.95059 A40 1.99181 0.00004 -0.00007 0.00007 0.00000 1.99182 A41 1.83655 -0.00005 0.00000 -0.00014 -0.00013 1.83642 A42 1.81514 -0.00006 -0.00051 -0.00007 -0.00058 1.81456 A43 1.91463 -0.00002 0.00000 -0.00008 -0.00008 1.91455 A44 1.95151 -0.00005 -0.00045 0.00000 -0.00045 1.95106 A45 1.94927 0.00014 0.00109 0.00024 0.00132 1.95059 A46 1.99181 0.00004 -0.00007 0.00007 0.00000 1.99182 A47 1.83655 -0.00005 0.00001 -0.00014 -0.00013 1.83642 A48 1.81514 -0.00006 -0.00050 -0.00007 -0.00058 1.81456 A49 1.91050 0.00009 0.00003 0.00010 0.00017 1.91067 A50 1.91050 0.00009 0.00004 0.00010 0.00018 1.91067 D1 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D2 3.12468 -0.00002 0.00016 0.00020 0.00036 3.12504 D3 -3.12468 0.00002 -0.00016 -0.00020 -0.00036 -3.12504 D4 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D5 -1.00421 0.00001 0.00003 0.00021 0.00025 -1.00397 D6 -3.14028 0.00002 -0.00004 0.00034 0.00029 -3.13999 D7 1.03038 0.00006 0.00031 0.00024 0.00055 1.03093 D8 2.12175 -0.00001 0.00018 0.00040 0.00058 2.12233 D9 -0.01431 0.00000 0.00010 0.00052 0.00062 -0.01369 D10 -2.12684 0.00005 0.00045 0.00043 0.00088 -2.12596 D11 1.00421 -0.00001 -0.00003 -0.00022 -0.00025 1.00397 D12 3.14028 -0.00002 0.00005 -0.00034 -0.00029 3.13999 D13 -1.03037 -0.00006 -0.00030 -0.00025 -0.00055 -1.03093 D14 -2.12175 0.00001 -0.00018 -0.00040 -0.00058 -2.12233 D15 0.01431 0.00000 -0.00010 -0.00052 -0.00062 0.01369 D16 2.12684 -0.00005 -0.00046 -0.00043 -0.00088 2.12596 D17 -0.95529 0.00001 0.00001 0.00018 0.00020 -0.95509 D18 1.16833 0.00001 -0.00002 0.00034 0.00031 1.16864 D19 -3.08465 0.00001 -0.00010 0.00035 0.00025 -3.08440 D20 -3.11812 0.00002 -0.00007 0.00027 0.00020 -3.11791 D21 -0.99449 0.00001 -0.00011 0.00043 0.00032 -0.99418 D22 1.03572 0.00001 -0.00019 0.00044 0.00026 1.03597 D23 1.03889 -0.00001 -0.00026 0.00012 -0.00014 1.03875 D24 -3.12068 -0.00001 -0.00030 0.00028 -0.00002 -3.12070 D25 -1.09047 -0.00001 -0.00038 0.00029 -0.00008 -1.09055 D26 0.97593 0.00004 0.00030 0.00019 0.00049 0.97642 D27 -1.25204 0.00004 0.00073 0.00017 0.00089 -1.25115 D28 3.00522 0.00005 0.00095 0.00010 0.00106 3.00628 D29 -1.03574 0.00001 0.00028 -0.00008 0.00020 -1.03554 D30 3.01947 0.00001 0.00070 -0.00010 0.00060 3.02007 D31 0.99354 0.00003 0.00093 -0.00016 0.00077 0.99431 D32 3.11890 0.00000 0.00003 0.00004 0.00008 3.11897 D33 0.89092 0.00000 0.00046 0.00002 0.00048 0.89140 D34 -1.13500 0.00001 0.00069 -0.00004 0.00065 -1.13435 D35 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D36 2.11302 0.00000 -0.00006 0.00019 0.00013 2.11315 D37 -2.11180 -0.00001 -0.00011 0.00010 -0.00001 -2.11181 D38 -2.11300 0.00000 0.00004 -0.00019 -0.00014 -2.11315 D39 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D40 2.05837 -0.00001 -0.00006 -0.00009 -0.00015 2.05822 D41 2.11182 0.00001 0.00010 -0.00010 0.00000 2.11182 D42 -2.05836 0.00001 0.00004 0.00009 0.00013 -2.05822 D43 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D44 0.95528 -0.00001 0.00000 -0.00018 -0.00019 0.95509 D45 3.11811 -0.00002 0.00008 -0.00028 -0.00020 3.11791 D46 -1.03889 0.00001 0.00027 -0.00013 0.00014 -1.03875 D47 -1.16834 -0.00001 0.00003 -0.00033 -0.00030 -1.16864 D48 0.99448 -0.00001 0.00012 -0.00043 -0.00031 0.99417 D49 3.12067 0.00001 0.00031 -0.00028 0.00003 3.12070 D50 3.08464 -0.00001 0.00011 -0.00035 -0.00024 3.08440 D51 -1.03572 -0.00001 0.00020 -0.00045 -0.00025 -1.03597 D52 1.09047 0.00001 0.00038 -0.00030 0.00009 1.09055 D53 -0.97597 -0.00004 -0.00028 -0.00019 -0.00047 -0.97644 D54 1.25200 -0.00004 -0.00071 -0.00016 -0.00087 1.25113 D55 -3.00525 -0.00005 -0.00094 -0.00010 -0.00104 -3.00629 D56 1.03570 -0.00001 -0.00026 0.00008 -0.00018 1.03553 D57 -3.01951 -0.00001 -0.00069 0.00011 -0.00058 -3.02009 D58 -0.99358 -0.00003 -0.00092 0.00017 -0.00075 -0.99433 D59 -3.11893 0.00000 -0.00002 -0.00004 -0.00005 -3.11899 D60 -0.89096 0.00000 -0.00045 -0.00001 -0.00046 -0.89142 D61 1.13497 -0.00001 -0.00067 0.00005 -0.00063 1.13434 D62 1.75149 0.00000 0.00031 -0.00078 -0.00046 1.75103 D63 -2.32995 0.00002 0.00031 -0.00057 -0.00026 -2.33021 D64 -0.32155 0.00001 0.00036 -0.00079 -0.00044 -0.32199 D65 -1.75147 0.00000 -0.00032 0.00077 0.00045 -1.75101 D66 2.32997 -0.00002 -0.00031 0.00056 0.00026 2.33022 D67 0.32157 -0.00001 -0.00037 0.00079 0.00043 0.32200 D68 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 D69 2.20534 -0.00005 -0.00067 -0.00002 -0.00069 2.20465 D70 -2.09924 -0.00012 -0.00130 -0.00016 -0.00146 -2.10070 D71 -2.20528 0.00005 0.00065 0.00001 0.00066 -2.20463 D72 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D73 1.97863 -0.00008 -0.00064 -0.00014 -0.00078 1.97785 D74 2.09930 0.00012 0.00128 0.00015 0.00143 2.10073 D75 -1.97857 0.00008 0.00063 0.00013 0.00075 -1.97782 D76 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D77 1.88061 0.00002 0.00080 -0.00055 0.00025 1.88086 D78 -0.19565 0.00000 0.00022 -0.00048 -0.00027 -0.19592 D79 -2.29512 0.00000 0.00052 -0.00047 0.00005 -2.29507 D80 -1.88066 -0.00002 -0.00079 0.00056 -0.00023 -1.88089 D81 0.19559 0.00000 -0.00020 0.00050 0.00030 0.19589 D82 2.29507 0.00000 -0.00051 0.00048 -0.00003 2.29504 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004794 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-5.803086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774051 0.789440 0.005252 2 6 0 -0.774041 2.131499 0.005306 3 6 0 -1.994530 2.762860 0.649793 4 6 0 -2.075846 2.232474 2.104798 5 6 0 -2.075861 0.688317 2.104735 6 6 0 -1.994551 0.158047 0.649687 7 1 0 0.001639 0.152206 -0.388085 8 1 0 0.001659 2.768753 -0.387981 9 1 0 -1.969312 3.869635 0.638376 10 1 0 -1.221844 2.619647 2.686783 11 1 0 -1.221866 0.301080 2.686690 12 1 0 -1.969353 -0.948727 0.638181 13 1 0 -2.988618 0.293548 2.585949 14 1 0 -2.988596 2.627220 2.586044 15 6 0 -5.077423 1.460450 1.054312 16 6 0 -3.215376 0.681762 -0.156342 17 6 0 -3.215368 2.239231 -0.156272 18 1 0 -4.888341 1.460392 2.137057 19 1 0 -3.266156 0.229496 -1.165165 20 1 0 -3.266156 2.691586 -1.165054 21 1 0 -6.136206 1.460474 0.758164 22 8 0 -4.465447 2.618254 0.458965 23 8 0 -4.465468 0.302699 0.458842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342059 0.000000 3 C 2.408191 1.517752 0.000000 4 C 2.860963 2.472400 1.550795 0.000000 5 C 2.472400 2.860963 2.535193 1.544157 0.000000 6 C 1.517753 2.408191 2.604813 2.535193 1.550794 7 H 1.078183 2.161952 3.446360 3.854598 3.289008 8 H 2.161952 1.078183 2.249840 3.289008 3.854599 9 H 3.364089 2.202400 1.107121 2.200464 3.504618 10 H 3.277313 2.762089 2.183319 1.103598 2.190471 11 H 2.762090 3.277315 3.287296 2.190470 1.103598 12 H 2.202401 3.364089 3.711690 3.504618 2.200463 13 H 3.436598 3.865505 3.291567 2.196382 1.104778 14 H 3.865505 3.436598 2.180742 1.104778 2.196382 15 C 4.479932 4.479935 3.371073 3.272462 3.272454 16 C 2.449035 2.843938 2.543873 2.969174 2.531997 17 C 2.843942 2.449038 1.553825 2.531994 2.969169 18 H 4.682109 4.682116 3.504643 2.916724 2.916709 19 H 2.809627 3.346379 3.365863 4.015149 3.509924 20 H 3.346395 2.809640 2.217156 3.509923 4.015148 21 H 5.456176 5.456178 4.342975 4.346944 4.346940 22 O 4.144492 3.750895 2.482490 2.927077 3.484729 23 O 3.750896 4.144495 3.492047 3.484752 2.927096 6 7 8 9 10 6 C 0.000000 7 H 2.249840 0.000000 8 H 3.446360 2.616547 0.000000 9 H 3.711691 4.330999 2.479935 0.000000 10 H 3.287296 4.127952 3.312607 2.513394 0.000000 11 H 2.183319 3.312607 4.127956 4.181967 2.318567 12 H 1.107121 2.479936 4.330999 4.818362 4.181966 13 H 2.180743 4.219774 4.890057 4.197669 2.922738 14 H 3.291568 4.890056 4.219773 2.525064 1.769638 15 C 3.371064 5.439567 5.439572 3.954431 4.344443 16 C 1.553825 3.268535 3.841680 3.513799 3.976547 17 C 2.543872 3.841685 3.268538 2.200531 3.493109 18 H 3.504624 5.656819 5.656830 4.070777 3.884491 19 H 2.217154 3.359809 4.210755 4.264408 4.972880 20 H 3.365870 4.210774 3.359823 2.514351 4.361311 21 H 4.342970 6.379545 6.379547 4.814707 5.405016 22 O 3.492036 5.172402 4.549176 2.798004 3.934988 23 O 2.482494 4.549174 5.172403 4.357299 4.566516 11 12 13 14 15 11 H 0.000000 12 H 2.513393 0.000000 13 H 1.769637 2.525064 0.000000 14 H 2.922737 4.197669 2.333672 0.000000 15 C 4.344435 3.954415 2.840894 2.840907 0.000000 16 C 3.493112 2.200530 2.778901 3.370003 2.353563 17 C 3.976544 3.513799 3.369996 2.778895 2.353564 18 H 3.884474 4.070747 2.274198 2.274227 1.099131 19 H 4.361311 2.514352 3.761913 4.460683 3.118014 20 H 4.972883 4.264415 4.460677 3.761904 3.118007 21 H 5.405010 4.814697 3.822280 3.822288 1.099420 22 O 4.566493 4.357287 3.479848 2.589524 1.438562 23 O 3.935005 2.798003 2.589548 3.479877 1.438562 16 17 18 19 20 16 C 0.000000 17 C 1.557469 0.000000 18 H 2.943596 2.943601 0.000000 19 H 1.106728 2.249328 3.879596 0.000000 20 H 2.249327 1.106728 3.879596 2.462090 0.000000 21 H 3.158158 3.158156 1.859708 3.667654 3.667641 22 O 2.385640 1.443909 2.082180 3.127660 2.020177 23 O 1.443908 2.385638 2.082182 2.020175 3.127646 21 22 23 21 H 0.000000 22 O 2.054607 0.000000 23 O 2.054605 2.315555 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 2.021419 -0.671045 -0.658874 2 6 0 2.021423 0.671014 -0.658894 3 6 0 0.793002 1.302405 -0.029689 4 6 0 0.693578 0.772099 1.424221 5 6 0 0.693570 -0.772059 1.424243 6 6 0 0.792992 -1.302408 -0.029651 7 1 0 2.801949 -1.308297 -1.042488 8 1 0 2.801958 1.308250 -1.042527 9 1 0 0.818356 2.409179 -0.040851 10 1 0 1.540266 1.159308 2.016773 11 1 0 1.540254 -1.159259 2.016807 12 1 0 0.818336 -2.409182 -0.040782 13 1 0 -0.225106 -1.166805 1.894076 14 1 0 -0.225095 1.166867 1.894044 15 6 0 -2.294684 0.000004 0.336486 16 6 0 -0.417704 -0.778743 -0.850847 17 6 0 -0.417703 0.778726 -0.850862 18 1 0 -2.119098 0.000006 1.421502 19 1 0 -0.455918 -1.231064 -1.860199 20 1 0 -0.455929 1.231026 -1.860224 21 1 0 -3.349697 0.000007 0.027178 22 8 0 -1.675346 1.157777 -0.251258 23 8 0 -1.675358 -1.157777 -0.251255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948895 1.1848355 1.0821043 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 389.1738327064 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\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000246 -0.000002 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) = -0.113671552503 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 0.9970 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 -0.000015497 0.000010994 -0.000007802 2 6 -0.000015372 -0.000010962 -0.000007904 3 6 -0.000010959 -0.000041515 0.000016474 4 6 -0.000002433 0.000011273 -0.000037436 5 6 -0.000002507 -0.000011250 -0.000037192 6 6 -0.000010959 0.000041470 0.000016355 7 1 -0.000009651 -0.000001810 0.000001106 8 1 -0.000009684 0.000001764 0.000001145 9 1 0.000012401 0.000000635 0.000004664 10 1 -0.000001117 -0.000001890 -0.000001521 11 1 -0.000001107 0.000001858 -0.000001556 12 1 0.000012472 -0.000000704 0.000004651 13 1 -0.000002913 0.000000019 0.000000929 14 1 -0.000002990 0.000000006 0.000001040 15 6 -0.000006466 -0.000000006 0.000033783 16 6 -0.000005998 -0.000008239 0.000078095 17 6 -0.000006035 0.000008397 0.000078187 18 1 0.000002928 -0.000000046 -0.000015446 19 1 0.000000270 -0.000009526 -0.000021654 20 1 0.000000390 0.000009660 -0.000021596 21 1 0.000003596 0.000000065 -0.000007837 22 8 0.000035789 -0.000018732 -0.000038528 23 8 0.000035841 0.000018540 -0.000037957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078187 RMS 0.000020827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047635 RMS 0.000010457 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.00D-06 DEPred=-5.80D-07 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-03 DXNew= 5.0454D-01 1.5554D-02 Trust test= 1.73D+00 RLast= 5.18D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00337 0.00363 0.00610 0.01158 0.01617 Eigenvalues --- 0.01886 0.01934 0.02736 0.03111 0.03629 Eigenvalues --- 0.03937 0.04346 0.04475 0.04909 0.04969 Eigenvalues --- 0.05201 0.05228 0.05662 0.06858 0.07034 Eigenvalues --- 0.07573 0.07701 0.07851 0.07853 0.08330 Eigenvalues --- 0.08376 0.08909 0.09460 0.10074 0.10366 Eigenvalues --- 0.11512 0.11979 0.12067 0.15986 0.16017 Eigenvalues --- 0.16292 0.18920 0.20708 0.23807 0.24148 Eigenvalues --- 0.25548 0.25790 0.27725 0.27808 0.29910 Eigenvalues --- 0.32439 0.32907 0.32929 0.33014 0.33109 Eigenvalues --- 0.33145 0.33299 0.33301 0.33566 0.33726 Eigenvalues --- 0.33877 0.36159 0.36215 0.36223 0.36255 Eigenvalues --- 0.39386 0.43213 0.51017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.75285279D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10964 -0.02295 -0.16160 0.08868 -0.01378 Iteration 1 RMS(Cart)= 0.00016748 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53612 -0.00002 -0.00001 -0.00003 -0.00004 2.53608 R2 2.86814 -0.00002 0.00005 -0.00010 -0.00005 2.86808 R3 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R4 2.86814 -0.00002 0.00005 -0.00010 -0.00005 2.86808 R5 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R6 2.93058 -0.00004 -0.00006 -0.00009 -0.00015 2.93042 R7 2.09216 0.00000 0.00000 0.00001 0.00001 2.09217 R8 2.93630 -0.00004 -0.00012 0.00000 -0.00012 2.93619 R9 2.91803 0.00000 -0.00003 -0.00001 -0.00004 2.91800 R10 2.08550 0.00000 0.00002 -0.00002 0.00000 2.08550 R11 2.08773 0.00000 -0.00002 0.00003 0.00001 2.08774 R12 2.93058 -0.00004 -0.00006 -0.00009 -0.00015 2.93042 R13 2.08550 0.00000 0.00002 -0.00002 0.00000 2.08550 R14 2.08773 0.00000 -0.00002 0.00003 0.00001 2.08774 R15 2.09216 0.00000 0.00000 0.00001 0.00001 2.09217 R16 2.93630 -0.00004 -0.00012 0.00001 -0.00012 2.93619 R17 2.07706 -0.00001 -0.00002 -0.00003 -0.00006 2.07700 R18 2.07760 0.00000 -0.00003 0.00002 -0.00002 2.07758 R19 2.71849 -0.00001 0.00001 0.00001 0.00001 2.71850 R20 2.71849 -0.00001 0.00001 0.00001 0.00001 2.71850 R21 2.94319 -0.00001 0.00008 -0.00005 0.00003 2.94322 R22 2.09141 0.00002 0.00004 0.00007 0.00011 2.09152 R23 2.72859 -0.00005 -0.00003 -0.00010 -0.00013 2.72846 R24 2.09141 0.00002 0.00004 0.00007 0.00011 2.09152 R25 2.72859 -0.00005 -0.00003 -0.00010 -0.00013 2.72846 A1 1.99983 0.00000 -0.00001 -0.00001 -0.00001 1.99982 A2 2.20314 0.00001 0.00000 0.00006 0.00005 2.20319 A3 2.08010 -0.00001 0.00001 -0.00005 -0.00004 2.08006 A4 1.99983 0.00000 -0.00001 -0.00001 -0.00001 1.99982 A5 2.20314 0.00001 0.00000 0.00006 0.00005 2.20319 A6 2.08010 -0.00001 0.00001 -0.00005 -0.00004 2.08006 A7 1.87371 0.00001 0.00009 0.00005 0.00014 1.87385 A8 1.97486 0.00000 0.00003 -0.00014 -0.00011 1.97475 A9 1.84559 -0.00001 -0.00012 -0.00005 -0.00017 1.84542 A10 1.93133 0.00000 -0.00002 -0.00003 -0.00005 1.93127 A11 1.90738 0.00000 0.00003 0.00003 0.00006 1.90744 A12 1.92776 0.00001 0.00000 0.00013 0.00013 1.92789 A13 1.91981 0.00000 0.00001 -0.00001 0.00000 1.91981 A14 1.91157 0.00000 0.00001 -0.00001 0.00000 1.91157 A15 1.90691 0.00000 -0.00002 0.00004 0.00002 1.90693 A16 1.92928 0.00000 0.00003 -0.00005 -0.00002 1.92926 A17 1.93619 0.00000 -0.00002 0.00002 0.00000 1.93619 A18 1.85903 0.00000 -0.00001 0.00001 -0.00001 1.85902 A19 1.91981 0.00000 0.00001 -0.00001 0.00000 1.91981 A20 1.92928 0.00000 0.00003 -0.00005 -0.00002 1.92926 A21 1.93619 0.00000 -0.00002 0.00002 0.00000 1.93619 A22 1.91157 0.00000 0.00001 -0.00001 0.00000 1.91157 A23 1.90691 0.00000 -0.00002 0.00004 0.00002 1.90693 A24 1.85903 0.00000 -0.00001 0.00001 -0.00001 1.85902 A25 1.87371 0.00001 0.00009 0.00005 0.00014 1.87385 A26 1.97486 0.00000 0.00003 -0.00014 -0.00011 1.97475 A27 1.84558 -0.00001 -0.00012 -0.00005 -0.00017 1.84541 A28 1.93133 0.00000 -0.00002 -0.00003 -0.00005 1.93127 A29 1.90738 0.00000 0.00003 0.00003 0.00006 1.90744 A30 1.92776 0.00001 0.00000 0.00013 0.00013 1.92789 A31 2.01642 0.00001 0.00003 0.00007 0.00010 2.01652 A32 1.91191 0.00000 0.00004 0.00001 0.00005 1.91196 A33 1.91191 0.00000 0.00004 0.00001 0.00005 1.91196 A34 1.87359 0.00000 -0.00002 -0.00002 -0.00004 1.87355 A35 1.87359 0.00000 -0.00002 -0.00002 -0.00004 1.87355 A36 1.87073 -0.00001 -0.00007 -0.00007 -0.00014 1.87059 A37 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91453 A38 1.95106 0.00000 -0.00011 0.00003 -0.00008 1.95098 A39 1.95059 0.00001 0.00024 0.00003 0.00027 1.95086 A40 1.99182 0.00000 0.00005 -0.00009 -0.00004 1.99177 A41 1.83642 0.00000 -0.00003 0.00000 -0.00003 1.83639 A42 1.81456 0.00000 -0.00013 0.00004 -0.00009 1.81447 A43 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91453 A44 1.95106 0.00000 -0.00011 0.00003 -0.00008 1.95098 A45 1.95059 0.00001 0.00024 0.00004 0.00027 1.95086 A46 1.99182 0.00000 0.00005 -0.00009 -0.00004 1.99177 A47 1.83642 0.00000 -0.00003 0.00000 -0.00003 1.83639 A48 1.81456 0.00000 -0.00013 0.00004 -0.00009 1.81448 A49 1.91067 0.00001 -0.00003 0.00001 -0.00002 1.91065 A50 1.91067 0.00001 -0.00003 0.00001 -0.00002 1.91065 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12504 0.00000 0.00003 0.00011 0.00014 3.12518 D3 -3.12504 0.00000 -0.00003 -0.00011 -0.00014 -3.12518 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00397 0.00001 0.00008 0.00002 0.00010 -1.00387 D6 -3.13999 0.00001 0.00002 0.00011 0.00013 -3.13985 D7 1.03093 0.00001 0.00009 0.00006 0.00015 1.03108 D8 2.12233 0.00000 0.00011 0.00012 0.00022 2.12255 D9 -0.01369 0.00000 0.00005 0.00021 0.00026 -0.01343 D10 -2.12596 0.00000 0.00012 0.00016 0.00028 -2.12568 D11 1.00397 -0.00001 -0.00008 -0.00002 -0.00010 1.00387 D12 3.13999 -0.00001 -0.00002 -0.00011 -0.00013 3.13985 D13 -1.03093 -0.00001 -0.00009 -0.00006 -0.00015 -1.03108 D14 -2.12233 0.00000 -0.00011 -0.00012 -0.00022 -2.12256 D15 0.01369 0.00000 -0.00005 -0.00021 -0.00026 0.01343 D16 2.12596 0.00000 -0.00012 -0.00016 -0.00028 2.12568 D17 -0.95509 0.00001 0.00006 0.00002 0.00008 -0.95501 D18 1.16864 0.00000 0.00011 -0.00005 0.00006 1.16870 D19 -3.08440 0.00000 0.00009 -0.00002 0.00006 -3.08433 D20 -3.11791 0.00001 -0.00003 0.00018 0.00015 -3.11776 D21 -0.99418 0.00000 0.00002 0.00011 0.00013 -0.99405 D22 1.03597 0.00000 0.00000 0.00013 0.00013 1.03611 D23 1.03875 0.00000 -0.00002 0.00001 -0.00001 1.03874 D24 -3.12070 0.00000 0.00002 -0.00006 -0.00004 -3.12073 D25 -1.09055 0.00000 0.00001 -0.00004 -0.00003 -1.09058 D26 0.97642 0.00001 0.00009 0.00005 0.00014 0.97656 D27 -1.25115 0.00001 0.00011 0.00016 0.00027 -1.25088 D28 3.00628 0.00001 0.00019 0.00006 0.00025 3.00653 D29 -1.03554 0.00000 0.00003 0.00000 0.00003 -1.03551 D30 3.02007 0.00000 0.00006 0.00010 0.00016 3.02023 D31 0.99431 0.00000 0.00014 0.00001 0.00014 0.99446 D32 3.11897 0.00000 0.00005 -0.00007 -0.00003 3.11895 D33 0.89140 0.00000 0.00007 0.00003 0.00010 0.89151 D34 -1.13435 0.00000 0.00015 -0.00006 0.00009 -1.13427 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11315 0.00000 0.00004 -0.00005 -0.00001 2.11314 D37 -2.11181 0.00000 0.00002 -0.00006 -0.00003 -2.11185 D38 -2.11315 0.00000 -0.00004 0.00005 0.00001 -2.11314 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.05822 0.00000 -0.00001 -0.00001 -0.00002 2.05820 D41 2.11182 0.00000 -0.00003 0.00005 0.00003 2.11184 D42 -2.05822 0.00000 0.00001 0.00001 0.00002 -2.05820 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95509 -0.00001 -0.00006 -0.00002 -0.00008 0.95502 D45 3.11791 -0.00001 0.00003 -0.00018 -0.00015 3.11776 D46 -1.03875 0.00000 0.00002 -0.00001 0.00002 -1.03873 D47 -1.16864 0.00000 -0.00011 0.00005 -0.00006 -1.16870 D48 0.99417 0.00000 -0.00002 -0.00011 -0.00013 0.99405 D49 3.12070 0.00000 -0.00002 0.00006 0.00004 3.12074 D50 3.08440 0.00000 -0.00009 0.00003 -0.00006 3.08433 D51 -1.03597 0.00000 0.00000 -0.00013 -0.00013 -1.03610 D52 1.09055 0.00000 0.00000 0.00004 0.00003 1.09059 D53 -0.97644 -0.00001 -0.00008 -0.00004 -0.00013 -0.97656 D54 1.25113 -0.00001 -0.00011 -0.00015 -0.00026 1.25088 D55 -3.00629 -0.00001 -0.00019 -0.00005 -0.00024 -3.00654 D56 1.03553 0.00000 -0.00003 0.00001 -0.00002 1.03551 D57 -3.02009 0.00000 -0.00005 -0.00010 -0.00015 -3.02024 D58 -0.99433 0.00000 -0.00013 0.00000 -0.00013 -0.99446 D59 -3.11899 0.00000 -0.00004 0.00008 0.00004 -3.11895 D60 -0.89142 0.00000 -0.00006 -0.00003 -0.00009 -0.89151 D61 1.13434 0.00000 -0.00015 0.00007 -0.00008 1.13426 D62 1.75103 0.00000 -0.00047 -0.00014 -0.00061 1.75041 D63 -2.33021 0.00001 -0.00043 -0.00006 -0.00048 -2.33070 D64 -0.32199 0.00000 -0.00050 -0.00012 -0.00062 -0.32261 D65 -1.75101 0.00000 0.00047 0.00013 0.00061 -1.75041 D66 2.33022 -0.00001 0.00043 0.00005 0.00048 2.33070 D67 0.32200 0.00000 0.00050 0.00012 0.00061 0.32261 D68 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D69 2.20465 0.00000 -0.00012 -0.00004 -0.00016 2.20449 D70 -2.10070 -0.00001 -0.00027 -0.00004 -0.00030 -2.10100 D71 -2.20463 0.00000 0.00011 0.00003 0.00014 -2.20448 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 1.97785 -0.00001 -0.00015 0.00000 -0.00015 1.97770 D74 2.10073 0.00001 0.00026 0.00003 0.00029 2.10101 D75 -1.97782 0.00001 0.00015 -0.00001 0.00014 -1.97768 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 1.88086 0.00000 -0.00020 -0.00008 -0.00027 1.88059 D78 -0.19592 0.00000 -0.00030 -0.00008 -0.00038 -0.19629 D79 -2.29507 0.00000 -0.00028 0.00001 -0.00028 -2.29534 D80 -1.88089 0.00000 0.00020 0.00009 0.00029 -1.88060 D81 0.19589 0.00000 0.00031 0.00009 0.00039 0.19628 D82 2.29504 0.00000 0.00029 0.00000 0.00029 2.29533 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-5.604520D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3421 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5178 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5508 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5538 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5442 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1048 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5508 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5538 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0994 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4386 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4386 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5575 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1067 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4439 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1067 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4439 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.582 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.2305 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.1809 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.582 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.2305 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1809 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.3554 -DE/DX = 0.0 ! ! A8 A(2,3,9) 113.1512 -DE/DX = 0.0 ! ! A9 A(2,3,17) 105.7444 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.6569 -DE/DX = 0.0 ! ! A11 A(4,3,17) 109.2849 -DE/DX = 0.0 ! ! A12 A(9,3,17) 110.4528 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.997 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5249 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2576 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.5398 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9356 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.5145 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9971 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.5397 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9356 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5249 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2577 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.5145 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.3555 -DE/DX = 0.0 ! ! A26 A(1,6,12) 113.1512 -DE/DX = 0.0 ! ! A27 A(1,6,16) 105.7442 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.6569 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.2851 -DE/DX = 0.0 ! ! A30 A(12,6,16) 110.4527 -DE/DX = 0.0 ! ! A31 A(18,15,21) 115.5324 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5445 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5446 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.3489 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.3487 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.1849 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.6955 -DE/DX = 0.0 ! ! A38 A(6,16,19) 111.7874 -DE/DX = 0.0 ! ! A39 A(6,16,23) 111.7608 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.1227 -DE/DX = 0.0 ! ! A41 A(17,16,23) 105.2191 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9668 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.6955 -DE/DX = 0.0 ! ! A44 A(3,17,20) 111.7876 -DE/DX = 0.0 ! ! A45 A(3,17,22) 111.7604 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.1226 -DE/DX = 0.0 ! ! A47 A(16,17,22) 105.2192 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9669 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.4736 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.4735 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.0516 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.0515 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.5232 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.908 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 59.0678 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.6006 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.7843 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -121.8085 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.5231 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.9079 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -59.0678 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.6006 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7842 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 121.8086 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7229 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.9583 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -176.7229 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.6433 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -56.962 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 59.3568 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 59.516 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -178.8028 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -62.484 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 55.9449 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.6855 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 172.2471 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -59.3322 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 173.0374 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 56.97 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.7041 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 51.0737 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -64.9937 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 121.0746 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.998 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -121.0744 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 117.9275 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.9981 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -117.9274 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7228 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.6432 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -59.516 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.9584 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 56.962 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 178.8028 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.7228 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.3568 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) 62.484 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -55.9457 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 71.6847 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -172.248 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 59.3314 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -173.0383 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -56.9709 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.7048 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -51.0744 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 64.9929 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 100.3264 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -133.5113 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -18.4485 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -100.3257 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 133.512 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 18.4491 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0005 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 126.3171 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -120.3614 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -126.3158 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0008 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.3223 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 120.3628 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.3207 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0009 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 107.7655 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -11.2251 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -131.4976 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -107.7668 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 11.2237 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 131.4961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774051 0.789440 0.005252 2 6 0 -0.774041 2.131499 0.005306 3 6 0 -1.994530 2.762860 0.649793 4 6 0 -2.075846 2.232474 2.104798 5 6 0 -2.075861 0.688317 2.104735 6 6 0 -1.994551 0.158047 0.649687 7 1 0 0.001639 0.152206 -0.388085 8 1 0 0.001659 2.768753 -0.387981 9 1 0 -1.969312 3.869635 0.638376 10 1 0 -1.221844 2.619647 2.686783 11 1 0 -1.221866 0.301080 2.686690 12 1 0 -1.969353 -0.948727 0.638181 13 1 0 -2.988618 0.293548 2.585949 14 1 0 -2.988596 2.627220 2.586044 15 6 0 -5.077423 1.460450 1.054312 16 6 0 -3.215376 0.681762 -0.156342 17 6 0 -3.215368 2.239231 -0.156272 18 1 0 -4.888341 1.460392 2.137057 19 1 0 -3.266156 0.229496 -1.165165 20 1 0 -3.266156 2.691586 -1.165054 21 1 0 -6.136206 1.460474 0.758164 22 8 0 -4.465447 2.618254 0.458965 23 8 0 -4.465468 0.302699 0.458842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342059 0.000000 3 C 2.408191 1.517752 0.000000 4 C 2.860963 2.472400 1.550795 0.000000 5 C 2.472400 2.860963 2.535193 1.544157 0.000000 6 C 1.517753 2.408191 2.604813 2.535193 1.550794 7 H 1.078183 2.161952 3.446360 3.854598 3.289008 8 H 2.161952 1.078183 2.249840 3.289008 3.854599 9 H 3.364089 2.202400 1.107121 2.200464 3.504618 10 H 3.277313 2.762089 2.183319 1.103598 2.190471 11 H 2.762090 3.277315 3.287296 2.190470 1.103598 12 H 2.202401 3.364089 3.711690 3.504618 2.200463 13 H 3.436598 3.865505 3.291567 2.196382 1.104778 14 H 3.865505 3.436598 2.180742 1.104778 2.196382 15 C 4.479932 4.479935 3.371073 3.272462 3.272454 16 C 2.449035 2.843938 2.543873 2.969174 2.531997 17 C 2.843942 2.449038 1.553825 2.531994 2.969169 18 H 4.682109 4.682116 3.504643 2.916724 2.916709 19 H 2.809627 3.346379 3.365863 4.015149 3.509924 20 H 3.346395 2.809640 2.217156 3.509923 4.015148 21 H 5.456176 5.456178 4.342975 4.346944 4.346940 22 O 4.144492 3.750895 2.482490 2.927077 3.484729 23 O 3.750896 4.144495 3.492047 3.484752 2.927096 6 7 8 9 10 6 C 0.000000 7 H 2.249840 0.000000 8 H 3.446360 2.616547 0.000000 9 H 3.711691 4.330999 2.479935 0.000000 10 H 3.287296 4.127952 3.312607 2.513394 0.000000 11 H 2.183319 3.312607 4.127956 4.181967 2.318567 12 H 1.107121 2.479936 4.330999 4.818362 4.181966 13 H 2.180743 4.219774 4.890057 4.197669 2.922738 14 H 3.291568 4.890056 4.219773 2.525064 1.769638 15 C 3.371064 5.439567 5.439572 3.954431 4.344443 16 C 1.553825 3.268535 3.841680 3.513799 3.976547 17 C 2.543872 3.841685 3.268538 2.200531 3.493109 18 H 3.504624 5.656819 5.656830 4.070777 3.884491 19 H 2.217154 3.359809 4.210755 4.264408 4.972880 20 H 3.365870 4.210774 3.359823 2.514351 4.361311 21 H 4.342970 6.379545 6.379547 4.814707 5.405016 22 O 3.492036 5.172402 4.549176 2.798004 3.934988 23 O 2.482494 4.549174 5.172403 4.357299 4.566516 11 12 13 14 15 11 H 0.000000 12 H 2.513393 0.000000 13 H 1.769637 2.525064 0.000000 14 H 2.922737 4.197669 2.333672 0.000000 15 C 4.344435 3.954415 2.840894 2.840907 0.000000 16 C 3.493112 2.200530 2.778901 3.370003 2.353563 17 C 3.976544 3.513799 3.369996 2.778895 2.353564 18 H 3.884474 4.070747 2.274198 2.274227 1.099131 19 H 4.361311 2.514352 3.761913 4.460683 3.118014 20 H 4.972883 4.264415 4.460677 3.761904 3.118007 21 H 5.405010 4.814697 3.822280 3.822288 1.099420 22 O 4.566493 4.357287 3.479848 2.589524 1.438562 23 O 3.935005 2.798003 2.589548 3.479877 1.438562 16 17 18 19 20 16 C 0.000000 17 C 1.557469 0.000000 18 H 2.943596 2.943601 0.000000 19 H 1.106728 2.249328 3.879596 0.000000 20 H 2.249327 1.106728 3.879596 2.462090 0.000000 21 H 3.158158 3.158156 1.859708 3.667654 3.667641 22 O 2.385640 1.443909 2.082180 3.127660 2.020177 23 O 1.443908 2.385638 2.082182 2.020175 3.127646 21 22 23 21 H 0.000000 22 O 2.054607 0.000000 23 O 2.054605 2.315555 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 2.021419 -0.671045 -0.658874 2 6 0 2.021423 0.671014 -0.658894 3 6 0 0.793002 1.302405 -0.029689 4 6 0 0.693578 0.772099 1.424221 5 6 0 0.693570 -0.772059 1.424243 6 6 0 0.792992 -1.302408 -0.029651 7 1 0 2.801949 -1.308297 -1.042488 8 1 0 2.801958 1.308250 -1.042527 9 1 0 0.818356 2.409179 -0.040851 10 1 0 1.540266 1.159308 2.016773 11 1 0 1.540254 -1.159259 2.016807 12 1 0 0.818336 -2.409182 -0.040782 13 1 0 -0.225106 -1.166805 1.894076 14 1 0 -0.225095 1.166867 1.894044 15 6 0 -2.294684 0.000004 0.336486 16 6 0 -0.417704 -0.778743 -0.850847 17 6 0 -0.417703 0.778726 -0.850862 18 1 0 -2.119098 0.000006 1.421502 19 1 0 -0.455918 -1.231064 -1.860199 20 1 0 -0.455929 1.231026 -1.860224 21 1 0 -3.349697 0.000007 0.027178 22 8 0 -1.675346 1.157777 -0.251258 23 8 0 -1.675358 -1.157777 -0.251255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948895 1.1848355 1.0821043 ********************************************************************** 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 -- -1.16225 -1.10531 -1.04687 -0.97064 -0.95940 Alpha occ. eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77378 -0.76131 Alpha occ. eigenvalues -- -0.66503 -0.64967 -0.63610 -0.61519 -0.56583 Alpha occ. eigenvalues -- -0.56244 -0.55613 -0.51822 -0.51799 -0.50282 Alpha occ. eigenvalues -- -0.49214 -0.48783 -0.47041 -0.46951 -0.43643 Alpha occ. eigenvalues -- -0.41419 -0.41379 -0.38130 -0.38062 -0.35622 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08031 0.11104 0.12193 Alpha virt. eigenvalues -- 0.12540 0.13406 0.13937 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17453 0.18615 0.19249 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20909 Alpha virt. eigenvalues -- 0.22150 0.22224 0.22338 0.22458 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172516 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172516 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256635 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256636 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122116 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.853451 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860109 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866134 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860109 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.859133 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859132 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770472 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897352 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897351 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888599 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862245 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862245 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867841 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486855 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486853 Mulliken charges: 1 1 C -0.172516 2 C -0.172516 3 C -0.122115 4 C -0.256635 5 C -0.256636 6 C -0.122116 7 H 0.146549 8 H 0.146549 9 H 0.139891 10 H 0.133866 11 H 0.133866 12 H 0.139891 13 H 0.140867 14 H 0.140868 15 C 0.229528 16 C 0.102648 17 C 0.102649 18 H 0.111401 19 H 0.137755 20 H 0.137755 21 H 0.132159 22 O -0.486855 23 O -0.486853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C -0.025967 3 C 0.017776 4 C 0.018099 5 C 0.018098 6 C 0.017775 15 C 0.473088 16 C 0.240403 17 C 0.240403 22 O -0.486855 23 O -0.486853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6027 Y= 0.0000 Z= 0.4159 Tot= 1.6558 N-N= 3.891738327064D+02 E-N=-7.019012310915D+02 KE=-3.769881275041D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C9H12O2|MMN115|15-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||exercis e2_exo_IRCforwardfinalproduct_opt_min_pm6_trial1||0,1|C,-0.7740514656, 0.7894402179,0.0052524602|C,-0.7740413424,2.1314988252,0.0053061085|C, -1.9945299969,2.7628598097,0.6497926118|C,-2.0758463331,2.2324736903,2 .1047984386|C,-2.0758605258,0.6883166066,2.1047351144|C,-1.9945514012, 0.1580471661,0.649686777|H,0.0016391786,0.1522057944,-0.3880847267|H,0 .0016590682,2.7687527778,-0.3879807067|H,-1.969312454,3.8696346811,0.6 383758472|H,-1.2218444047,2.6196472518,2.6867830793|H,-1.2218663096,0. 3010804467,2.6866896657|H,-1.969353138,-0.9487271079,0.6381807052|H,-2 .9886178743,0.2935476715,2.5859491452|H,-2.9885964015,2.6272200783,2.5 860444532|C,-5.0774230674,1.4604501377,1.0543119583|C,-3.2153761271,0. 6817617197,-0.1563419315|C,-3.2153675601,2.2392305741,-0.1562717186|H, -4.8883411412,1.4603920754,2.1370572531|H,-3.2661562667,0.2294962574,- 1.1651653449|H,-3.2661560843,2.691585802,-1.1650541836|H,-6.1362057946 ,1.4604742395,0.7581640263|O,-4.4654466274,2.6182536648,0.458965362|O, -4.4654683308,0.30269903,0.458841606||Version=EM64W-G09RevD.01|State=1 -A|HF=-0.1136716|RMSD=3.340e-009|RMSF=2.083e-005|Dipole=0.6325382,-0.0 000144,0.1557809|PG=C01 [X(C9H12O2)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 12:08:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_pm6_trial1.chk" ------------------------------------------------------- exercise2_exo_IRCforwardfinalproduct_opt_min_pm6_trial1 ------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7740514656,0.7894402179,0.0052524602 C,0,-0.7740413424,2.1314988252,0.0053061085 C,0,-1.9945299969,2.7628598097,0.6497926118 C,0,-2.0758463331,2.2324736903,2.1047984386 C,0,-2.0758605258,0.6883166066,2.1047351144 C,0,-1.9945514012,0.1580471661,0.649686777 H,0,0.0016391786,0.1522057944,-0.3880847267 H,0,0.0016590682,2.7687527778,-0.3879807067 H,0,-1.969312454,3.8696346811,0.6383758472 H,0,-1.2218444047,2.6196472518,2.6867830793 H,0,-1.2218663096,0.3010804467,2.6866896657 H,0,-1.969353138,-0.9487271079,0.6381807052 H,0,-2.9886178743,0.2935476715,2.5859491452 H,0,-2.9885964015,2.6272200783,2.5860444532 C,0,-5.0774230674,1.4604501377,1.0543119583 C,0,-3.2153761271,0.6817617197,-0.1563419315 C,0,-3.2153675601,2.2392305741,-0.1562717186 H,0,-4.8883411412,1.4603920754,2.1370572531 H,0,-3.2661562667,0.2294962574,-1.1651653449 H,0,-3.2661560843,2.691585802,-1.1650541836 H,0,-6.1362057946,1.4604742395,0.7581640263 O,0,-4.4654466274,2.6182536648,0.458965362 O,0,-4.4654683308,0.30269903,0.458841606 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3421 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5178 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5508 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5442 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1048 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5508 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1048 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5538 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0991 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0994 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4386 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4386 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5575 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.1067 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4439 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1067 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4439 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.582 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.2305 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.1809 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.582 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.2305 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.1809 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.3554 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 113.1512 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 105.7444 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.6569 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 109.2849 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 110.4528 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.997 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5249 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.2576 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5398 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.9356 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.5145 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9971 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.5397 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9356 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.5249 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.2577 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.5145 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.3555 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 113.1512 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 105.7442 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.6569 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 109.2851 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 110.4527 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 115.5324 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5445 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5446 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 107.3489 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.3487 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.1849 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 109.6955 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 111.7874 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 111.7608 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 114.1227 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 105.2191 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.9668 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.6955 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 111.7876 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 111.7604 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 114.1226 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 105.2192 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 103.9669 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.4736 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 109.4735 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.0516 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.0515 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.5232 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.908 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 59.0678 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 121.6006 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7843 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -121.8085 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.5231 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.9079 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -59.0678 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.6006 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7842 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 121.8086 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7229 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.9583 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -176.7229 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.6433 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -56.962 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 59.3568 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 59.516 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -178.8028 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -62.484 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 55.9449 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -71.6855 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 172.2471 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -59.3322 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 173.0374 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 56.97 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.7041 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 51.0737 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.9937 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 121.0746 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.998 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -121.0744 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 117.9275 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.9981 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -117.9274 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7228 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.6432 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) -59.516 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.9584 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 56.962 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) 178.8028 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 176.7228 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -59.3568 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) 62.484 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) -55.9457 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 71.6847 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -172.248 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) 59.3314 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) -173.0383 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -56.9709 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) -178.7048 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -51.0744 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 64.9929 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 100.3264 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -133.5113 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -18.4485 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -100.3257 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 133.512 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 18.4491 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0005 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 126.3171 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -120.3614 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -126.3158 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0008 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 113.3223 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 120.3628 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -113.3207 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0009 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 107.7655 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -11.2251 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -131.4976 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -107.7668 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 11.2237 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 131.4961 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774051 0.789440 0.005252 2 6 0 -0.774041 2.131499 0.005306 3 6 0 -1.994530 2.762860 0.649793 4 6 0 -2.075846 2.232474 2.104798 5 6 0 -2.075861 0.688317 2.104735 6 6 0 -1.994551 0.158047 0.649687 7 1 0 0.001639 0.152206 -0.388085 8 1 0 0.001659 2.768753 -0.387981 9 1 0 -1.969312 3.869635 0.638376 10 1 0 -1.221844 2.619647 2.686783 11 1 0 -1.221866 0.301080 2.686690 12 1 0 -1.969353 -0.948727 0.638181 13 1 0 -2.988618 0.293548 2.585949 14 1 0 -2.988596 2.627220 2.586044 15 6 0 -5.077423 1.460450 1.054312 16 6 0 -3.215376 0.681762 -0.156342 17 6 0 -3.215368 2.239231 -0.156272 18 1 0 -4.888341 1.460392 2.137057 19 1 0 -3.266156 0.229496 -1.165165 20 1 0 -3.266156 2.691586 -1.165054 21 1 0 -6.136206 1.460474 0.758164 22 8 0 -4.465447 2.618254 0.458965 23 8 0 -4.465468 0.302699 0.458842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342059 0.000000 3 C 2.408191 1.517752 0.000000 4 C 2.860963 2.472400 1.550795 0.000000 5 C 2.472400 2.860963 2.535193 1.544157 0.000000 6 C 1.517753 2.408191 2.604813 2.535193 1.550794 7 H 1.078183 2.161952 3.446360 3.854598 3.289008 8 H 2.161952 1.078183 2.249840 3.289008 3.854599 9 H 3.364089 2.202400 1.107121 2.200464 3.504618 10 H 3.277313 2.762089 2.183319 1.103598 2.190471 11 H 2.762090 3.277315 3.287296 2.190470 1.103598 12 H 2.202401 3.364089 3.711690 3.504618 2.200463 13 H 3.436598 3.865505 3.291567 2.196382 1.104778 14 H 3.865505 3.436598 2.180742 1.104778 2.196382 15 C 4.479932 4.479935 3.371073 3.272462 3.272454 16 C 2.449035 2.843938 2.543873 2.969174 2.531997 17 C 2.843942 2.449038 1.553825 2.531994 2.969169 18 H 4.682109 4.682116 3.504643 2.916724 2.916709 19 H 2.809627 3.346379 3.365863 4.015149 3.509924 20 H 3.346395 2.809640 2.217156 3.509923 4.015148 21 H 5.456176 5.456178 4.342975 4.346944 4.346940 22 O 4.144492 3.750895 2.482490 2.927077 3.484729 23 O 3.750896 4.144495 3.492047 3.484752 2.927096 6 7 8 9 10 6 C 0.000000 7 H 2.249840 0.000000 8 H 3.446360 2.616547 0.000000 9 H 3.711691 4.330999 2.479935 0.000000 10 H 3.287296 4.127952 3.312607 2.513394 0.000000 11 H 2.183319 3.312607 4.127956 4.181967 2.318567 12 H 1.107121 2.479936 4.330999 4.818362 4.181966 13 H 2.180743 4.219774 4.890057 4.197669 2.922738 14 H 3.291568 4.890056 4.219773 2.525064 1.769638 15 C 3.371064 5.439567 5.439572 3.954431 4.344443 16 C 1.553825 3.268535 3.841680 3.513799 3.976547 17 C 2.543872 3.841685 3.268538 2.200531 3.493109 18 H 3.504624 5.656819 5.656830 4.070777 3.884491 19 H 2.217154 3.359809 4.210755 4.264408 4.972880 20 H 3.365870 4.210774 3.359823 2.514351 4.361311 21 H 4.342970 6.379545 6.379547 4.814707 5.405016 22 O 3.492036 5.172402 4.549176 2.798004 3.934988 23 O 2.482494 4.549174 5.172403 4.357299 4.566516 11 12 13 14 15 11 H 0.000000 12 H 2.513393 0.000000 13 H 1.769637 2.525064 0.000000 14 H 2.922737 4.197669 2.333672 0.000000 15 C 4.344435 3.954415 2.840894 2.840907 0.000000 16 C 3.493112 2.200530 2.778901 3.370003 2.353563 17 C 3.976544 3.513799 3.369996 2.778895 2.353564 18 H 3.884474 4.070747 2.274198 2.274227 1.099131 19 H 4.361311 2.514352 3.761913 4.460683 3.118014 20 H 4.972883 4.264415 4.460677 3.761904 3.118007 21 H 5.405010 4.814697 3.822280 3.822288 1.099420 22 O 4.566493 4.357287 3.479848 2.589524 1.438562 23 O 3.935005 2.798003 2.589548 3.479877 1.438562 16 17 18 19 20 16 C 0.000000 17 C 1.557469 0.000000 18 H 2.943596 2.943601 0.000000 19 H 1.106728 2.249328 3.879596 0.000000 20 H 2.249327 1.106728 3.879596 2.462090 0.000000 21 H 3.158158 3.158156 1.859708 3.667654 3.667641 22 O 2.385640 1.443909 2.082180 3.127660 2.020177 23 O 1.443908 2.385638 2.082182 2.020175 3.127646 21 22 23 21 H 0.000000 22 O 2.054607 0.000000 23 O 2.054605 2.315555 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 2.021419 -0.671045 -0.658874 2 6 0 2.021423 0.671014 -0.658894 3 6 0 0.793002 1.302405 -0.029689 4 6 0 0.693578 0.772099 1.424221 5 6 0 0.693570 -0.772059 1.424243 6 6 0 0.792992 -1.302408 -0.029651 7 1 0 2.801949 -1.308297 -1.042488 8 1 0 2.801958 1.308250 -1.042527 9 1 0 0.818356 2.409179 -0.040851 10 1 0 1.540266 1.159308 2.016773 11 1 0 1.540254 -1.159259 2.016807 12 1 0 0.818336 -2.409182 -0.040782 13 1 0 -0.225106 -1.166805 1.894076 14 1 0 -0.225095 1.166867 1.894044 15 6 0 -2.294684 0.000004 0.336486 16 6 0 -0.417704 -0.778743 -0.850847 17 6 0 -0.417703 0.778726 -0.850862 18 1 0 -2.119098 0.000006 1.421502 19 1 0 -0.455918 -1.231064 -1.860199 20 1 0 -0.455929 1.231026 -1.860224 21 1 0 -3.349697 0.000007 0.027178 22 8 0 -1.675346 1.157777 -0.251258 23 8 0 -1.675358 -1.157777 -0.251255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948895 1.1848355 1.0821043 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 389.1738327064 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\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_pm6_trial1.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) = -0.113671552505 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 0.9970 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=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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 -- -1.16225 -1.10531 -1.04687 -0.97064 -0.95940 Alpha occ. eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77378 -0.76131 Alpha occ. eigenvalues -- -0.66503 -0.64967 -0.63610 -0.61519 -0.56583 Alpha occ. eigenvalues -- -0.56244 -0.55613 -0.51822 -0.51799 -0.50282 Alpha occ. eigenvalues -- -0.49214 -0.48783 -0.47041 -0.46951 -0.43643 Alpha occ. eigenvalues -- -0.41419 -0.41379 -0.38130 -0.38062 -0.35622 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08031 0.11104 0.12193 Alpha virt. eigenvalues -- 0.12540 0.13406 0.13937 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17453 0.18615 0.19249 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20909 Alpha virt. eigenvalues -- 0.22150 0.22224 0.22338 0.22458 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172516 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172516 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256635 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256636 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122116 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.853451 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860109 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866134 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860109 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.859133 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859132 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770472 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897352 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897351 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888599 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862245 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862245 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867841 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486855 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486853 Mulliken charges: 1 1 C -0.172516 2 C -0.172516 3 C -0.122115 4 C -0.256635 5 C -0.256636 6 C -0.122116 7 H 0.146549 8 H 0.146549 9 H 0.139891 10 H 0.133866 11 H 0.133866 12 H 0.139891 13 H 0.140867 14 H 0.140868 15 C 0.229528 16 C 0.102648 17 C 0.102649 18 H 0.111401 19 H 0.137755 20 H 0.137755 21 H 0.132159 22 O -0.486855 23 O -0.486853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C -0.025967 3 C 0.017776 4 C 0.018099 5 C 0.018098 6 C 0.017775 15 C 0.473088 16 C 0.240403 17 C 0.240403 22 O -0.486855 23 O -0.486853 APT charges: 1 1 C -0.194434 2 C -0.194434 3 C -0.125154 4 C -0.254556 5 C -0.254557 6 C -0.125155 7 H 0.168840 8 H 0.168840 9 H 0.124166 10 H 0.127450 11 H 0.127450 12 H 0.124166 13 H 0.132288 14 H 0.132289 15 C 0.477947 16 C 0.263377 17 C 0.263375 18 H 0.041655 19 H 0.093370 20 H 0.093369 21 H 0.104444 22 O -0.647384 23 O -0.647384 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025594 2 C -0.025594 3 C -0.000988 4 C 0.005182 5 C 0.005181 6 C -0.000989 15 C 0.624046 16 C 0.356747 17 C 0.356745 22 O -0.647384 23 O -0.647384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6027 Y= 0.0000 Z= 0.4159 Tot= 1.6558 N-N= 3.891738327064D+02 E-N=-7.019012310896D+02 KE=-3.769881275135D+01 Exact polarizability: 71.195 0.000 75.885 -6.265 0.000 53.326 Approx polarizability: 51.224 0.000 61.837 -7.416 0.000 38.402 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 --- -0.1533 -0.1182 -0.0025 2.7879 3.1934 3.4854 Low frequencies --- 104.0404 155.9024 226.4428 Diagonal vibrational polarizability: 13.9864838 5.5431537 18.8717442 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 -- 104.0404 155.9024 226.4428 Red. masses -- 5.0758 2.3788 4.3515 Frc consts -- 0.0324 0.0341 0.1315 IR Inten -- 0.1638 15.2557 7.4645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 2 6 0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.08 0.14 -0.04 -0.05 0.00 0.00 0.21 0.00 0.12 5 6 -0.08 0.14 0.04 -0.05 0.00 0.00 0.21 0.00 0.12 6 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 -0.04 -0.14 0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 8 1 0.04 -0.14 -0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 9 1 0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 10 1 0.14 0.10 -0.10 -0.05 0.00 0.01 0.32 0.00 -0.03 11 1 -0.14 0.10 0.10 -0.05 0.00 0.01 0.32 0.00 -0.03 12 1 -0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 13 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 0.29 0.01 0.27 14 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 0.29 -0.01 0.27 15 6 0.00 -0.16 0.00 0.20 0.00 0.21 -0.05 0.00 -0.07 16 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.08 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.08 18 1 0.00 -0.42 0.00 0.65 0.00 0.13 0.10 0.00 -0.10 19 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 0.14 0.02 0.06 20 1 -0.19 0.09 0.08 0.02 0.01 -0.04 0.14 -0.02 0.06 21 1 0.00 -0.05 0.00 0.07 0.00 0.64 -0.08 0.00 0.06 22 8 0.06 -0.04 0.29 -0.04 -0.03 -0.10 -0.12 -0.02 -0.18 23 8 -0.06 -0.04 -0.29 -0.04 0.03 -0.10 -0.12 0.02 -0.18 4 5 6 A A A Frequencies -- 230.7755 332.7035 349.4742 Red. masses -- 1.8277 4.4805 2.8156 Frc consts -- 0.0573 0.2922 0.2026 IR Inten -- 0.2260 0.6216 2.4487 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.02 0.17 0.01 0.10 0.00 0.16 2 6 -0.01 0.03 -0.02 -0.02 0.17 -0.01 0.10 0.00 0.16 3 6 0.00 0.01 0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 4 6 0.17 -0.01 0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 5 6 -0.17 -0.01 -0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 6 6 0.00 0.01 -0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 7 1 0.03 0.04 0.05 0.08 0.22 0.02 0.25 0.00 0.45 8 1 -0.03 0.04 -0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 9 1 -0.03 0.01 0.03 -0.31 -0.01 0.00 -0.06 0.00 -0.14 10 1 0.40 -0.22 -0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 11 1 -0.40 -0.22 0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 12 1 0.03 0.01 -0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 13 1 -0.37 0.18 -0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 14 1 0.37 0.18 0.24 0.09 -0.01 0.08 0.18 0.00 0.05 15 6 0.00 -0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 -0.01 -0.04 -0.20 0.06 -0.08 0.01 -0.02 17 6 0.00 0.00 0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 18 1 0.00 0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 19 1 -0.02 0.01 -0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 20 1 0.02 0.01 0.02 0.03 -0.33 -0.12 -0.12 0.00 -0.02 21 1 0.00 -0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 22 8 -0.04 -0.02 -0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 23 8 0.04 -0.02 0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 7 8 9 A A A Frequencies -- 371.7818 457.1506 534.4705 Red. masses -- 3.4006 4.1071 3.2030 Frc consts -- 0.2769 0.5057 0.5391 IR Inten -- 0.6519 2.3266 0.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.20 0.17 0.00 -0.09 -0.02 0.07 0.15 2 6 -0.12 -0.01 -0.20 0.17 0.00 -0.09 0.02 0.07 -0.15 3 6 -0.07 -0.03 -0.06 0.17 -0.03 -0.01 0.14 0.06 0.06 4 6 -0.02 -0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 5 6 0.02 -0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 6 6 0.07 -0.03 0.06 0.17 0.03 -0.01 -0.14 0.06 -0.06 7 1 0.29 0.02 0.49 0.13 -0.02 -0.13 0.07 -0.01 0.46 8 1 -0.29 0.02 -0.49 0.13 0.02 -0.13 -0.07 -0.01 -0.46 9 1 -0.02 -0.03 0.05 0.25 -0.03 -0.04 0.14 0.06 0.11 10 1 -0.01 -0.09 -0.10 -0.25 0.02 0.19 -0.13 -0.01 0.22 11 1 0.01 -0.09 0.10 -0.25 -0.02 0.19 0.13 -0.01 -0.22 12 1 0.02 -0.03 -0.05 0.25 0.03 -0.04 -0.14 0.06 -0.11 13 1 0.02 -0.14 0.05 -0.21 0.02 -0.28 0.11 -0.05 0.13 14 1 -0.02 -0.14 -0.05 -0.21 -0.02 -0.28 -0.11 -0.05 -0.13 15 6 0.00 0.03 0.00 -0.13 0.00 0.06 0.00 -0.04 0.00 16 6 0.08 0.06 0.03 0.00 0.00 0.16 -0.12 0.01 -0.05 17 6 -0.08 0.06 -0.03 0.00 0.00 0.16 0.12 0.01 0.05 18 1 0.00 0.02 0.00 -0.04 0.00 0.04 0.00 -0.01 0.00 19 1 0.14 0.05 0.03 0.00 0.03 0.14 -0.21 0.07 -0.07 20 1 -0.14 0.05 -0.03 0.00 -0.03 0.14 0.21 0.07 0.07 21 1 0.00 -0.03 0.00 -0.16 0.00 0.16 0.00 0.09 0.00 22 8 -0.05 0.08 0.04 -0.15 -0.04 -0.04 0.08 -0.10 -0.05 23 8 0.05 0.08 -0.04 -0.15 0.04 -0.04 -0.08 -0.10 0.05 10 11 12 A A A Frequencies -- 570.4931 622.2395 691.0572 Red. masses -- 4.4275 6.3784 7.2697 Frc consts -- 0.8490 1.4550 2.0455 IR Inten -- 0.1527 3.0304 0.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.12 0.02 -0.16 -0.01 0.08 0.04 0.00 -0.02 2 6 -0.18 -0.12 -0.02 -0.16 0.01 0.08 0.04 0.00 -0.02 3 6 -0.09 -0.05 0.15 0.02 0.35 -0.02 0.00 -0.04 -0.02 4 6 -0.03 0.17 0.18 0.01 0.04 -0.20 -0.01 0.00 0.00 5 6 0.03 0.17 -0.18 0.01 -0.04 -0.20 -0.01 0.00 0.00 6 6 0.09 -0.05 -0.15 0.02 -0.35 -0.02 0.00 0.04 -0.02 7 1 0.37 0.00 0.21 0.01 0.17 0.09 0.07 -0.03 0.10 8 1 -0.37 0.00 -0.21 0.01 -0.17 0.09 0.07 0.03 0.10 9 1 -0.04 -0.05 0.00 0.08 0.33 -0.06 0.06 -0.04 -0.03 10 1 -0.01 0.14 0.17 -0.03 -0.07 -0.07 -0.03 0.01 0.02 11 1 0.01 0.14 -0.17 -0.03 0.07 -0.07 -0.03 -0.01 0.02 12 1 0.04 -0.05 0.00 0.08 -0.33 -0.06 0.06 0.04 -0.03 13 1 -0.01 0.11 -0.28 -0.03 0.09 -0.16 -0.02 -0.01 -0.03 14 1 0.01 0.11 0.28 -0.03 -0.09 -0.16 -0.02 0.01 -0.03 15 6 0.00 0.06 0.00 0.02 0.00 -0.02 0.23 0.00 -0.20 16 6 0.00 -0.07 -0.09 0.10 -0.04 0.19 -0.13 -0.07 0.12 17 6 0.00 -0.07 0.09 0.10 0.04 0.19 -0.13 0.07 0.12 18 1 0.00 0.04 0.00 0.04 0.00 -0.02 0.57 0.00 -0.24 19 1 -0.11 -0.02 -0.10 0.09 0.20 0.07 0.06 0.17 0.00 20 1 0.11 -0.02 0.10 0.09 -0.20 0.07 0.06 -0.17 0.00 21 1 0.00 0.06 0.00 0.02 0.00 -0.01 0.19 0.00 0.04 22 8 0.01 0.03 0.01 0.00 0.00 -0.02 -0.05 0.38 0.02 23 8 -0.01 0.03 -0.01 0.00 0.00 -0.02 -0.05 -0.38 0.02 13 14 15 A A A Frequencies -- 748.8271 793.6773 826.8818 Red. masses -- 5.6996 1.2884 1.5250 Frc consts -- 1.8830 0.4782 0.6144 IR Inten -- 0.9771 19.1080 58.5732 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 2 6 -0.14 -0.11 0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 3 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.02 4 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 0.03 0.01 -0.03 5 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 6 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 7 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 8 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 9 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.02 -0.01 10 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 11 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 12 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 13 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 14 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 15 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 17 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 18 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 19 1 -0.05 0.18 0.21 -0.02 -0.04 -0.02 -0.05 -0.08 -0.02 20 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 21 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 22 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 23 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 16 17 18 A A A Frequencies -- 894.9844 907.2405 924.2312 Red. masses -- 3.4111 2.5140 2.9683 Frc consts -- 1.6098 1.2191 1.4939 IR Inten -- 22.4004 19.2312 13.4054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 2 6 0.11 0.03 -0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 3 6 0.03 -0.06 0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 4 6 0.00 0.03 0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 5 6 0.00 0.03 -0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 6 6 -0.03 -0.06 -0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 7 1 -0.09 -0.09 0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 8 1 0.09 -0.09 -0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 9 1 0.01 -0.07 0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 10 1 -0.02 -0.06 0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 11 1 0.02 -0.06 -0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 12 1 -0.01 -0.07 -0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 13 1 -0.01 -0.01 -0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 14 1 0.01 -0.01 0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 15 6 0.00 -0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 0.03 0.22 0.01 0.12 0.14 0.00 -0.09 0.00 17 6 -0.04 0.03 -0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 18 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.10 -0.23 0.29 0.13 0.33 0.01 0.04 -0.41 0.13 20 1 -0.10 -0.23 -0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 21 1 0.00 -0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 22 8 -0.02 0.05 0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 23 8 0.02 0.05 -0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 19 20 21 A A A Frequencies -- 955.5071 965.2695 969.1252 Red. masses -- 1.5817 1.8177 2.3830 Frc consts -- 0.8508 0.9979 1.3187 IR Inten -- 0.1837 0.6625 8.4708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.10 -0.04 -0.01 0.11 0.02 0.00 -0.01 2 6 0.09 -0.01 0.10 0.04 -0.01 -0.11 0.02 0.00 -0.01 3 6 -0.01 0.02 0.00 -0.03 0.04 -0.02 0.01 0.08 -0.09 4 6 -0.08 -0.01 -0.03 -0.10 0.00 0.06 -0.01 0.14 0.15 5 6 0.08 -0.01 0.03 0.10 0.00 -0.06 -0.01 -0.14 0.15 6 6 0.01 0.02 0.00 0.03 0.04 0.02 0.01 -0.08 -0.09 7 1 0.19 -0.06 0.54 -0.34 -0.18 -0.23 0.06 0.10 -0.12 8 1 -0.19 -0.06 -0.54 0.34 -0.18 0.23 0.06 -0.10 -0.12 9 1 0.00 0.02 -0.02 0.00 0.03 -0.03 -0.08 0.07 -0.46 10 1 0.11 0.01 -0.27 0.10 -0.03 -0.18 -0.01 0.15 0.09 11 1 -0.11 0.01 0.27 -0.10 -0.03 0.18 -0.01 -0.15 0.09 12 1 0.00 0.02 0.02 0.00 0.03 0.03 -0.08 -0.07 -0.46 13 1 -0.07 -0.02 -0.23 -0.07 -0.11 -0.40 0.00 -0.17 0.09 14 1 0.07 -0.02 0.23 0.07 -0.11 0.40 0.00 0.17 0.09 15 6 0.00 0.02 0.00 0.00 0.08 0.00 -0.03 0.00 -0.01 16 6 -0.02 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.07 -0.01 17 6 0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.07 -0.01 18 1 0.00 -0.04 0.00 0.00 -0.06 0.00 0.09 0.00 -0.02 19 1 -0.01 0.01 -0.03 0.11 0.02 -0.04 -0.11 0.29 -0.12 20 1 0.01 0.01 0.03 -0.11 0.02 0.04 -0.11 -0.29 -0.12 21 1 0.00 0.01 0.00 0.00 0.22 0.00 -0.05 0.00 0.10 22 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 23 8 0.01 0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 991.9568 994.6756 1035.6608 Red. masses -- 1.5925 1.8495 2.0487 Frc consts -- 0.9232 1.0781 1.2947 IR Inten -- 3.7384 44.7338 5.7684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.00 -0.05 0.09 -0.03 -0.06 2 6 0.00 0.00 0.01 0.02 0.00 0.05 0.09 0.03 -0.06 3 6 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.04 0.09 0.04 4 6 0.00 0.02 0.02 0.06 -0.01 0.05 -0.01 -0.04 0.01 5 6 0.00 -0.02 0.02 -0.06 -0.01 -0.05 -0.01 0.04 0.01 6 6 0.00 0.00 -0.02 0.00 0.01 0.02 -0.04 -0.09 0.04 7 1 -0.01 0.01 -0.04 0.07 -0.01 0.16 0.08 -0.08 0.00 8 1 -0.01 -0.01 -0.04 -0.07 -0.01 -0.16 0.08 0.08 0.00 9 1 0.11 0.00 -0.07 -0.02 0.00 -0.08 -0.39 0.09 0.26 10 1 -0.01 0.05 0.01 -0.08 -0.06 0.24 -0.02 0.03 -0.02 11 1 -0.01 -0.05 0.01 0.08 -0.06 -0.24 -0.02 -0.03 -0.02 12 1 0.11 0.00 -0.07 0.02 0.00 0.08 -0.39 -0.09 0.26 13 1 0.00 -0.02 0.00 0.05 -0.03 0.12 -0.02 0.23 0.17 14 1 0.00 0.02 0.00 -0.05 -0.03 -0.12 -0.02 -0.23 0.17 15 6 0.15 0.00 0.11 0.00 0.16 0.00 -0.04 0.00 0.11 16 6 -0.05 -0.05 0.02 0.08 0.00 0.01 0.05 0.04 -0.06 17 6 -0.05 0.05 0.02 -0.08 0.00 -0.01 0.05 -0.04 -0.06 18 1 -0.58 0.00 0.17 0.00 -0.18 0.00 -0.28 0.00 0.12 19 1 -0.06 0.00 0.00 0.36 0.09 -0.03 0.12 0.23 -0.14 20 1 -0.06 0.00 0.00 -0.36 0.09 0.03 0.12 -0.23 -0.14 21 1 0.31 0.00 -0.66 0.00 0.61 0.00 0.02 0.00 -0.10 22 8 -0.02 -0.01 -0.04 -0.02 -0.08 0.00 -0.03 0.07 0.00 23 8 -0.02 0.01 -0.04 0.02 -0.08 0.00 -0.03 -0.07 0.00 25 26 27 A A A Frequencies -- 1048.9316 1056.3093 1075.1273 Red. masses -- 2.2637 1.2783 2.3603 Frc consts -- 1.4674 0.8403 1.6074 IR Inten -- 5.2237 0.0073 20.0446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.04 -0.02 0.00 -0.01 0.04 0.01 0.00 2 6 -0.10 -0.01 0.04 0.02 0.00 0.01 -0.04 0.01 0.00 3 6 0.08 -0.05 0.01 -0.01 0.01 -0.02 0.06 -0.01 0.03 4 6 0.02 -0.02 -0.02 0.01 0.00 0.02 -0.05 0.01 -0.02 5 6 0.02 0.02 -0.02 -0.01 0.00 -0.02 0.05 0.01 0.02 6 6 0.08 0.05 0.01 0.01 0.01 0.02 -0.06 -0.01 -0.03 7 1 0.04 0.18 0.03 -0.03 -0.05 0.05 0.12 0.19 -0.11 8 1 0.04 -0.18 0.03 0.03 -0.05 -0.05 -0.12 0.19 0.11 9 1 0.02 -0.05 -0.06 -0.07 0.00 -0.09 0.38 -0.01 0.17 10 1 0.03 -0.29 0.15 -0.02 0.00 0.05 0.05 -0.06 -0.08 11 1 0.03 0.29 0.15 0.02 0.00 -0.05 -0.05 -0.06 0.08 12 1 0.02 0.05 -0.06 0.07 0.00 0.09 -0.38 -0.01 -0.17 13 1 0.04 -0.32 -0.26 0.02 -0.06 -0.01 -0.05 0.16 -0.01 14 1 0.04 0.32 -0.26 -0.02 -0.06 0.01 0.05 0.16 0.01 15 6 -0.10 0.00 0.13 0.00 0.01 0.00 0.00 0.19 0.00 16 6 0.02 0.09 -0.05 0.06 0.01 -0.04 -0.09 -0.03 0.08 17 6 0.02 -0.09 -0.05 -0.06 0.01 0.04 0.09 -0.03 -0.08 18 1 -0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 19 1 0.25 0.16 -0.09 0.13 0.16 -0.09 0.17 0.00 0.03 20 1 0.25 -0.16 -0.09 -0.13 0.16 0.09 -0.17 0.00 -0.03 21 1 -0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 22 8 0.01 0.09 -0.03 0.06 -0.03 0.00 -0.07 -0.07 0.07 23 8 0.01 -0.09 -0.03 -0.06 -0.03 0.00 0.07 -0.07 -0.07 28 29 30 A A A Frequencies -- 1085.1822 1089.9456 1093.1681 Red. masses -- 1.5622 1.2780 1.5820 Frc consts -- 1.0839 0.8945 1.1139 IR Inten -- 6.3798 1.9463 10.2981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 0.02 0.02 -0.02 -0.03 0.01 2 6 0.00 0.01 0.01 -0.02 -0.02 0.02 0.02 -0.03 -0.01 3 6 0.02 0.02 -0.04 -0.01 -0.03 -0.03 -0.05 0.01 0.03 4 6 0.01 -0.11 0.03 -0.01 -0.02 0.01 0.06 0.01 -0.02 5 6 0.01 0.11 0.03 -0.01 0.02 0.01 -0.06 0.01 0.02 6 6 0.02 -0.02 -0.04 -0.01 0.03 -0.03 0.05 0.01 -0.03 7 1 0.09 0.15 -0.09 -0.06 -0.03 0.00 -0.13 -0.20 0.07 8 1 0.09 -0.15 -0.09 -0.06 0.03 0.00 0.13 -0.20 -0.07 9 1 0.00 0.01 0.30 0.47 -0.03 0.05 -0.50 0.03 0.19 10 1 -0.01 -0.18 0.12 0.01 0.25 -0.19 -0.06 0.20 0.00 11 1 -0.01 0.18 0.12 0.01 -0.25 -0.19 0.06 0.20 0.00 12 1 0.00 -0.01 0.30 0.47 0.03 0.05 0.50 0.03 -0.19 13 1 0.01 -0.05 -0.07 -0.02 0.18 0.13 0.04 -0.12 0.07 14 1 0.01 0.05 -0.07 -0.02 -0.18 0.13 -0.04 -0.12 -0.07 15 6 0.04 0.00 -0.05 -0.08 0.00 0.05 0.00 0.07 0.00 16 6 -0.07 0.00 0.01 0.03 -0.05 0.00 -0.08 0.00 0.05 17 6 -0.07 0.00 0.01 0.03 0.05 0.00 0.08 0.00 -0.05 18 1 0.11 0.00 -0.05 -0.04 0.00 0.04 0.00 -0.02 0.00 19 1 -0.27 0.43 -0.17 0.04 0.27 -0.15 -0.11 0.20 -0.05 20 1 -0.27 -0.43 -0.17 0.04 -0.27 -0.15 0.11 0.20 0.05 21 1 0.03 0.00 -0.02 -0.08 0.00 0.11 0.00 -0.15 0.00 22 8 0.02 -0.05 0.00 0.02 0.02 -0.01 -0.04 -0.02 0.03 23 8 0.02 0.05 0.00 0.02 -0.02 -0.01 0.04 -0.02 -0.03 31 32 33 A A A Frequencies -- 1116.6331 1130.2139 1136.2682 Red. masses -- 1.5775 1.3684 1.1387 Frc consts -- 1.1589 1.0299 0.8662 IR Inten -- 0.9407 26.4989 0.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.04 0.00 0.02 0.00 0.01 0.00 2 6 0.02 -0.01 -0.02 -0.04 0.00 0.02 0.00 0.01 0.00 3 6 0.00 0.01 0.09 0.03 -0.03 -0.05 0.01 -0.01 0.01 4 6 -0.01 0.02 -0.07 -0.02 -0.05 0.03 0.07 0.00 0.00 5 6 0.01 0.02 0.07 -0.02 0.05 0.03 -0.07 0.00 0.00 6 6 0.00 0.01 -0.09 0.03 0.03 -0.05 -0.01 -0.01 -0.01 7 1 -0.12 -0.16 0.03 0.26 0.46 -0.15 0.04 0.07 -0.02 8 1 0.12 -0.16 -0.03 0.26 -0.46 -0.15 -0.04 0.07 0.02 9 1 0.01 0.01 0.55 -0.13 -0.02 0.05 0.24 -0.01 0.06 10 1 0.00 0.05 -0.08 0.03 0.22 -0.22 -0.03 0.44 -0.15 11 1 0.00 0.05 0.08 0.03 -0.22 -0.22 0.03 0.44 0.15 12 1 -0.01 0.01 -0.55 -0.13 0.02 0.05 -0.24 -0.01 -0.06 13 1 -0.04 0.21 0.10 -0.01 0.10 0.09 0.05 -0.41 -0.14 14 1 0.04 0.21 -0.10 -0.01 -0.10 0.09 -0.05 -0.41 0.14 15 6 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 16 6 0.10 -0.01 -0.01 0.06 0.03 0.01 0.01 0.00 -0.01 17 6 -0.10 -0.01 0.01 0.06 -0.03 0.01 -0.01 0.00 0.01 18 1 0.00 0.13 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 19 1 0.10 -0.19 0.07 -0.04 -0.19 0.11 0.04 -0.14 0.05 20 1 -0.10 -0.19 -0.07 -0.04 0.19 0.11 -0.04 -0.14 -0.05 21 1 0.00 0.15 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 22 8 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 23 8 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1145.1225 1161.6483 1194.7028 Red. masses -- 2.7049 2.0796 1.7111 Frc consts -- 2.0898 1.6534 1.4390 IR Inten -- 115.1973 64.1901 4.4158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.02 0.02 -0.01 0.01 0.00 -0.01 2 6 -0.03 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.00 -0.01 3 6 -0.02 -0.03 -0.06 0.04 -0.01 0.10 0.00 -0.03 0.07 4 6 0.02 -0.01 0.03 -0.01 0.01 -0.05 0.00 0.13 -0.05 5 6 0.02 0.01 0.03 -0.01 -0.01 -0.05 0.00 -0.13 -0.05 6 6 -0.02 0.03 -0.06 0.04 0.01 0.10 0.00 0.03 0.07 7 1 -0.27 -0.32 0.08 0.06 0.07 0.06 0.16 0.21 -0.05 8 1 -0.27 0.32 0.08 0.06 -0.07 0.06 0.16 -0.21 -0.05 9 1 0.02 -0.01 0.14 0.25 -0.03 -0.31 -0.04 -0.01 0.32 10 1 0.03 0.05 -0.03 -0.01 -0.16 0.07 0.02 0.25 -0.16 11 1 0.03 -0.05 -0.03 -0.01 0.16 0.07 0.02 -0.25 -0.16 12 1 0.02 0.01 0.14 0.25 0.03 -0.31 -0.04 0.01 0.32 13 1 -0.01 -0.29 -0.27 0.00 0.35 0.27 0.00 -0.23 -0.14 14 1 -0.01 0.29 -0.27 0.00 -0.35 0.27 0.00 0.23 -0.14 15 6 0.10 0.00 -0.06 0.11 0.00 -0.07 0.04 0.00 -0.03 16 6 0.19 0.00 -0.02 0.01 0.11 -0.05 -0.04 -0.02 -0.02 17 6 0.19 0.00 -0.02 0.01 -0.11 -0.05 -0.04 0.02 -0.02 18 1 -0.11 0.00 -0.01 -0.02 0.00 -0.03 0.02 0.00 -0.02 19 1 -0.19 0.14 -0.06 -0.02 0.21 -0.09 0.26 0.23 -0.12 20 1 -0.19 -0.14 -0.06 -0.02 -0.21 -0.09 0.26 -0.23 -0.12 21 1 0.05 0.00 -0.02 0.08 0.00 -0.08 0.02 0.00 -0.02 22 8 -0.13 0.00 0.06 -0.07 -0.03 0.05 -0.02 -0.04 0.03 23 8 -0.13 0.00 0.06 -0.07 0.03 0.05 -0.02 0.04 0.03 37 38 39 A A A Frequencies -- 1210.3890 1212.9871 1218.2338 Red. masses -- 2.1937 1.4905 1.6172 Frc consts -- 1.8935 1.2921 1.4141 IR Inten -- 0.1203 1.9113 9.7245 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.04 0.00 -0.01 0.02 0.01 0.00 2 6 -0.01 0.02 -0.02 -0.04 0.00 0.01 0.02 -0.01 0.00 3 6 0.04 0.02 0.14 0.07 0.02 -0.03 -0.09 -0.01 -0.04 4 6 0.00 0.00 -0.08 -0.01 0.00 0.02 0.02 -0.05 0.02 5 6 0.00 0.00 0.08 0.01 0.00 -0.02 0.02 0.05 0.02 6 6 -0.04 0.02 -0.14 -0.07 0.02 0.03 -0.09 0.01 -0.04 7 1 -0.08 -0.09 0.00 0.05 0.04 -0.03 0.11 0.18 -0.12 8 1 0.08 -0.09 0.00 -0.05 0.04 0.03 0.11 -0.18 -0.12 9 1 0.13 0.01 -0.41 -0.08 0.02 0.23 0.01 -0.01 -0.24 10 1 -0.01 -0.01 -0.02 0.03 0.07 -0.08 -0.03 -0.22 0.19 11 1 0.01 -0.01 0.02 -0.03 0.07 0.08 -0.03 0.22 0.19 12 1 -0.13 0.01 0.41 0.08 0.02 -0.23 0.01 0.01 -0.24 13 1 -0.03 -0.12 -0.10 0.00 -0.05 -0.07 -0.01 0.02 -0.03 14 1 0.03 -0.12 0.10 0.00 -0.05 0.07 -0.01 -0.02 -0.03 15 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.02 0.00 -0.02 16 6 0.10 -0.07 0.10 0.00 -0.07 0.02 0.03 -0.10 0.00 17 6 -0.10 -0.07 -0.10 0.00 -0.07 -0.02 0.03 0.10 0.00 18 1 0.00 -0.09 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 19 1 -0.26 0.37 -0.11 0.41 0.35 -0.17 0.50 0.06 -0.07 20 1 0.26 0.37 0.11 -0.41 0.35 0.17 0.50 -0.06 -0.07 21 1 0.00 0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 0.08 22 8 0.00 0.01 0.01 0.03 0.05 -0.04 -0.03 -0.03 0.03 23 8 0.00 0.01 -0.01 -0.03 0.05 0.04 -0.03 0.03 0.03 40 41 42 A A A Frequencies -- 1230.7590 1241.1701 1262.6377 Red. masses -- 1.4876 1.7905 1.6036 Frc consts -- 1.3276 1.6251 1.5063 IR Inten -- 0.6239 2.9916 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.01 0.01 -0.01 -0.02 0.01 0.02 2 6 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.02 3 6 0.12 -0.01 0.06 -0.07 -0.06 0.05 -0.08 -0.01 0.09 4 6 -0.02 0.00 -0.03 0.02 0.08 -0.05 0.02 -0.01 -0.05 5 6 0.02 0.00 0.03 0.02 -0.08 -0.05 -0.02 -0.01 0.05 6 6 -0.12 -0.01 -0.06 -0.07 0.06 0.05 0.08 -0.01 -0.09 7 1 0.12 0.18 -0.09 0.16 0.24 -0.07 -0.10 -0.12 0.05 8 1 -0.12 0.18 0.09 0.16 -0.24 -0.07 0.10 -0.12 -0.04 9 1 -0.47 0.00 -0.22 -0.06 -0.04 -0.04 0.12 -0.01 -0.26 10 1 0.02 0.05 -0.09 -0.03 -0.21 0.20 -0.10 0.01 0.12 11 1 -0.02 0.05 0.09 -0.03 0.21 0.20 0.10 0.01 -0.12 12 1 0.47 0.00 0.22 -0.06 0.04 -0.04 -0.12 -0.01 0.26 13 1 -0.03 -0.04 -0.11 -0.01 0.07 0.03 -0.06 0.09 0.00 14 1 0.03 -0.04 0.11 -0.01 -0.07 0.03 0.06 0.09 0.00 15 6 0.00 -0.01 0.00 -0.04 0.00 0.03 0.00 0.02 0.00 16 6 0.00 0.05 0.00 0.08 -0.08 0.01 -0.06 0.03 -0.02 17 6 0.00 0.05 0.00 0.08 0.08 0.01 0.06 0.03 0.02 18 1 0.00 0.15 0.00 -0.08 0.00 0.02 0.00 -0.32 0.00 19 1 0.20 -0.23 0.11 -0.51 0.08 -0.04 0.45 -0.12 0.04 20 1 -0.20 -0.23 -0.11 -0.51 -0.08 -0.04 -0.45 -0.12 -0.04 21 1 0.00 0.12 0.00 -0.05 0.00 0.10 0.00 -0.34 0.00 22 8 -0.01 -0.01 0.00 0.02 0.03 -0.02 0.03 0.01 -0.03 23 8 0.01 -0.01 0.00 0.02 -0.03 -0.02 -0.03 0.01 0.03 43 44 45 A A A Frequencies -- 1265.7788 1283.8604 1287.7378 Red. masses -- 1.9364 1.1920 1.1448 Frc consts -- 1.8279 1.1576 1.1185 IR Inten -- 3.3365 10.5270 2.1246 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 2 6 0.05 -0.01 -0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 3 6 -0.14 0.04 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 4 6 0.02 0.02 0.00 0.00 -0.01 -0.05 0.00 -0.02 -0.02 5 6 0.02 -0.02 0.00 0.00 -0.01 0.05 0.00 0.02 -0.02 6 6 -0.14 -0.04 -0.03 0.01 0.02 0.03 0.00 0.01 0.01 7 1 0.10 0.12 -0.10 0.14 0.23 -0.07 0.00 0.01 0.00 8 1 0.10 -0.12 -0.10 -0.14 0.23 0.07 0.00 -0.01 0.00 9 1 0.47 0.01 0.27 -0.02 0.02 0.11 -0.04 0.00 -0.07 10 1 -0.05 -0.08 0.15 -0.29 0.06 0.34 -0.10 0.09 0.07 11 1 -0.05 0.08 0.15 0.29 0.06 -0.34 -0.10 -0.09 0.07 12 1 0.47 -0.01 0.27 0.02 0.02 -0.11 -0.04 0.00 -0.07 13 1 0.00 -0.09 -0.08 -0.25 0.09 -0.35 0.09 -0.09 0.08 14 1 0.00 0.09 -0.08 0.25 0.09 0.35 0.09 0.09 0.08 15 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 0.05 16 6 0.01 0.13 0.01 0.01 -0.01 0.00 0.02 -0.02 -0.01 17 6 0.01 -0.13 0.01 -0.01 -0.01 0.00 0.02 0.02 -0.01 18 1 0.12 0.00 -0.01 0.00 -0.03 0.00 0.67 0.00 -0.07 19 1 0.02 -0.21 0.13 -0.08 0.04 -0.02 0.00 0.04 -0.03 20 1 0.02 0.21 0.13 0.08 0.04 0.02 0.00 -0.04 -0.03 21 1 0.05 0.00 -0.15 0.00 -0.03 0.00 0.14 0.00 -0.64 22 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 23 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 46 47 48 A A A Frequencies -- 1290.3779 1295.4307 1298.4551 Red. masses -- 1.4986 1.1778 1.5935 Frc consts -- 1.4702 1.1646 1.5829 IR Inten -- 4.2723 14.4812 11.3900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.05 -0.01 0.00 0.01 -0.02 -0.01 0.01 2 6 0.09 -0.06 -0.05 -0.01 0.00 0.01 0.02 -0.01 -0.01 3 6 -0.04 0.02 0.03 0.02 -0.01 -0.03 -0.04 0.01 0.03 4 6 0.01 0.06 -0.02 -0.01 0.06 0.04 0.01 0.02 -0.03 5 6 -0.01 0.06 0.02 -0.01 -0.06 0.04 -0.01 0.02 0.03 6 6 0.04 0.02 -0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 7 1 0.19 0.34 -0.10 -0.02 -0.02 0.00 0.01 0.02 -0.01 8 1 -0.19 0.34 0.10 -0.02 0.02 0.00 -0.01 0.02 0.01 9 1 -0.01 0.01 0.08 -0.03 -0.01 0.11 0.10 0.01 -0.01 10 1 0.20 -0.33 -0.04 0.28 -0.31 -0.16 -0.01 -0.08 0.06 11 1 -0.20 -0.33 0.04 0.28 0.31 -0.16 0.01 -0.08 -0.06 12 1 0.01 0.01 -0.08 -0.03 0.01 0.11 -0.10 0.01 0.01 13 1 0.21 -0.29 0.13 -0.27 0.33 -0.18 0.01 -0.05 -0.01 14 1 -0.21 -0.29 -0.13 -0.27 -0.33 -0.18 -0.01 -0.05 0.01 15 6 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 -0.14 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.03 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 -0.03 18 1 0.00 -0.14 0.00 0.24 0.00 -0.02 0.00 0.58 0.00 19 1 0.01 0.01 0.00 0.06 0.00 0.00 0.25 0.12 -0.06 20 1 -0.01 0.01 0.00 0.06 0.00 0.00 -0.25 0.12 0.06 21 1 0.00 -0.14 0.00 0.05 0.00 -0.23 0.00 0.63 0.00 22 8 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.03 0.01 23 8 -0.02 0.00 0.01 -0.01 0.00 0.00 0.04 0.03 -0.01 49 50 51 A A A Frequencies -- 1300.1314 1327.6138 1740.5845 Red. masses -- 1.4950 1.6358 8.4067 Frc consts -- 1.4889 1.6987 15.0060 IR Inten -- 25.2433 14.6067 0.0887 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.07 0.05 -0.04 0.04 0.58 -0.02 2 6 0.03 0.00 -0.02 -0.07 0.05 0.04 0.04 -0.58 -0.02 3 6 -0.05 0.03 0.10 0.03 -0.06 -0.03 0.00 0.04 0.00 4 6 0.00 -0.07 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 5 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 0.01 0.00 6 6 -0.05 -0.03 0.10 -0.03 -0.06 0.03 0.00 -0.04 0.00 7 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 -0.26 0.15 0.13 8 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 -0.26 -0.15 0.13 9 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 -0.21 -0.01 0.11 10 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 11 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 12 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 -0.21 0.01 0.11 13 1 -0.15 -0.12 -0.40 0.02 -0.36 -0.25 0.00 -0.01 -0.01 14 1 -0.15 0.12 -0.40 -0.02 -0.36 0.25 0.00 0.01 -0.01 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.01 0.00 17 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 -0.01 0.00 18 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 20 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 21 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.7517 2665.7180 2687.6888 Red. masses -- 1.0904 1.0812 1.0921 Frc consts -- 4.5311 4.5269 4.6478 IR Inten -- 19.9877 0.1371 85.0726 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 5 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.35 -0.18 -0.27 0.34 0.18 0.27 11 1 0.00 0.00 0.00 0.35 -0.18 0.27 0.34 -0.18 0.27 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 0.42 0.19 -0.24 0.42 0.20 -0.24 14 1 -0.01 0.01 0.01 -0.42 0.19 0.24 0.42 -0.20 -0.24 15 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 21 1 0.51 0.00 0.11 0.00 0.00 0.00 0.06 0.00 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2693.3741 2699.5996 2701.9843 Red. masses -- 1.0671 1.0552 1.0544 Frc consts -- 4.5610 4.5311 4.5354 IR Inten -- 17.4180 53.0668 37.9621 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 11 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 12 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 15 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.01 16 6 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 17 6 0.00 -0.02 0.04 0.00 -0.01 0.04 0.00 0.01 -0.03 18 1 0.00 0.00 0.00 -0.06 0.00 -0.36 -0.07 0.00 -0.39 19 1 0.01 0.28 0.64 -0.01 -0.21 -0.48 0.01 0.18 0.41 20 1 -0.01 0.28 -0.64 -0.01 0.21 -0.48 0.01 -0.18 0.41 21 1 0.00 0.00 0.00 0.53 0.00 0.15 0.62 0.00 0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.1963 2718.6389 2745.7119 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6440 4.6520 4.6721 IR Inten -- 95.0948 2.9780 28.1396 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.03 6 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 7 1 0.03 -0.02 -0.01 -0.05 0.04 0.02 0.00 0.00 0.00 8 1 -0.03 -0.02 0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 9 1 0.02 0.70 -0.01 0.02 0.69 -0.01 0.00 0.05 0.00 10 1 -0.03 -0.01 -0.02 -0.04 -0.02 -0.03 0.40 0.18 0.28 11 1 0.03 -0.01 0.02 -0.04 0.02 -0.03 -0.40 0.18 -0.28 12 1 -0.02 0.70 0.01 0.02 -0.69 -0.01 0.00 0.05 0.00 13 1 -0.03 -0.01 0.01 0.04 0.02 -0.02 0.40 0.16 -0.20 14 1 0.03 -0.01 -0.01 0.04 -0.02 -0.02 -0.40 0.16 0.20 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 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 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 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 20 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0974 2764.8307 2777.4877 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6433 4.8265 4.9292 IR Inten -- 41.9182 96.0624 89.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.02 -0.04 0.04 0.02 2 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.02 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.03 0.02 0.01 0.51 -0.42 -0.25 0.50 -0.42 -0.25 8 1 -0.03 -0.02 0.01 -0.51 -0.42 0.25 0.50 0.42 -0.25 9 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 10 1 0.40 0.18 0.28 0.00 0.00 0.00 0.02 0.01 0.01 11 1 0.40 -0.18 0.28 0.00 0.00 0.00 0.02 -0.01 0.01 12 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 13 1 -0.39 -0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 14 1 -0.39 0.16 0.20 0.00 0.00 0.00 -0.02 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.682281523.199791667.80702 X 0.99996 0.00000 -0.00871 Y 0.00000 1.00000 0.00000 Z 0.00871 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05193 Rotational constants (GHZ): 1.99489 1.18484 1.08210 Zero-point vibrational energy 484655.3 (Joules/Mol) 115.83541 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.69 224.31 325.80 332.03 478.69 (Kelvin) 502.81 534.91 657.74 768.98 820.81 895.26 994.28 1077.39 1141.92 1189.70 1287.68 1305.32 1329.76 1374.76 1388.81 1394.35 1427.20 1431.11 1490.08 1509.18 1519.79 1546.87 1561.33 1568.19 1572.82 1606.58 1626.12 1634.83 1647.57 1671.35 1718.91 1741.48 1745.22 1752.76 1770.79 1785.76 1816.65 1821.17 1847.19 1852.77 1856.56 1863.83 1868.18 1870.60 1910.14 2504.31 3821.03 3835.37 3866.98 3875.16 3884.12 3887.55 3909.43 3911.51 3950.46 3951.02 3977.97 3996.18 Zero-point correction= 0.184595 (Hartree/Particle) Thermal correction to Energy= 0.192914 Thermal correction to Enthalpy= 0.193858 Thermal correction to Gibbs Free Energy= 0.151643 Sum of electronic and zero-point Energies= 0.070924 Sum of electronic and thermal Energies= 0.079242 Sum of electronic and thermal Enthalpies= 0.080186 Sum of electronic and thermal Free Energies= 0.037972 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.055 35.041 88.848 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.278 29.079 18.660 Vibration 1 0.605 1.946 3.377 Vibration 2 0.620 1.896 2.599 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.072 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.177444D-69 -69.750939 -160.607472 Total V=0 0.143517D+16 15.156904 34.900061 Vib (Bot) 0.443543D-83 -83.353064 -191.927523 Vib (Bot) 1 0.197101D+01 0.294688 0.678544 Vib (Bot) 2 0.129836D+01 0.113395 0.261101 Vib (Bot) 3 0.871138D+00 -0.059913 -0.137955 Vib (Bot) 4 0.853173D+00 -0.068963 -0.158792 Vib (Bot) 5 0.560664D+00 -0.251298 -0.578634 Vib (Bot) 6 0.528115D+00 -0.277272 -0.638441 Vib (Bot) 7 0.489097D+00 -0.310605 -0.715195 Vib (Bot) 8 0.372937D+00 -0.428365 -0.986346 Vib (Bot) 9 0.297981D+00 -0.525811 -1.210725 Vib (Bot) 10 0.269645D+00 -0.569208 -1.310650 Vib (V=0) 0.358739D+02 1.554779 3.580011 Vib (V=0) 1 0.253344D+01 0.403710 0.929577 Vib (V=0) 2 0.189131D+01 0.276762 0.637268 Vib (V=0) 3 0.150443D+01 0.177372 0.408414 Vib (V=0) 4 0.148889D+01 0.172863 0.398031 Vib (V=0) 5 0.125123D+01 0.097337 0.224126 Vib (V=0) 6 0.122726D+01 0.088936 0.204783 Vib (V=0) 7 0.119944D+01 0.078978 0.181854 Vib (V=0) 8 0.112376D+01 0.050675 0.116684 Vib (V=0) 9 0.108206D+01 0.034251 0.078866 Vib (V=0) 10 0.106807D+01 0.028601 0.065857 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542682D+06 5.734546 13.204280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015498 0.000010994 -0.000007803 2 6 -0.000015372 -0.000010962 -0.000007903 3 6 -0.000010959 -0.000041515 0.000016474 4 6 -0.000002433 0.000011273 -0.000037436 5 6 -0.000002507 -0.000011250 -0.000037191 6 6 -0.000010958 0.000041470 0.000016355 7 1 -0.000009651 -0.000001810 0.000001106 8 1 -0.000009684 0.000001764 0.000001145 9 1 0.000012401 0.000000635 0.000004664 10 1 -0.000001117 -0.000001890 -0.000001521 11 1 -0.000001107 0.000001858 -0.000001556 12 1 0.000012472 -0.000000704 0.000004651 13 1 -0.000002913 0.000000019 0.000000929 14 1 -0.000002990 0.000000006 0.000001040 15 6 -0.000006465 -0.000000006 0.000033782 16 6 -0.000005998 -0.000008240 0.000078095 17 6 -0.000006034 0.000008397 0.000078188 18 1 0.000002928 -0.000000047 -0.000015447 19 1 0.000000270 -0.000009526 -0.000021654 20 1 0.000000390 0.000009660 -0.000021596 21 1 0.000003596 0.000000065 -0.000007836 22 8 0.000035788 -0.000018731 -0.000038528 23 8 0.000035841 0.000018540 -0.000037956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078188 RMS 0.000020827 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047634 RMS 0.000010457 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00304 0.00342 0.00345 0.01023 0.01399 Eigenvalues --- 0.01802 0.02106 0.02271 0.02287 0.03035 Eigenvalues --- 0.03079 0.03178 0.03334 0.03682 0.03890 Eigenvalues --- 0.04048 0.04117 0.04837 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06267 0.06546 0.06942 Eigenvalues --- 0.07120 0.07349 0.07767 0.07932 0.08606 Eigenvalues --- 0.09081 0.09306 0.09597 0.09655 0.10126 Eigenvalues --- 0.14221 0.16038 0.18335 0.22458 0.23194 Eigenvalues --- 0.23597 0.24377 0.25005 0.25118 0.25240 Eigenvalues --- 0.25360 0.25401 0.25568 0.25906 0.26703 Eigenvalues --- 0.27436 0.28122 0.29567 0.29831 0.30202 Eigenvalues --- 0.30681 0.31711 0.33274 0.33294 0.34918 Eigenvalues --- 0.41813 0.46281 0.64352 Angle between quadratic step and forces= 66.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017425 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53612 -0.00002 0.00000 -0.00003 -0.00003 2.53609 R2 2.86814 -0.00002 0.00000 -0.00001 -0.00001 2.86813 R3 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R4 2.86814 -0.00002 0.00000 0.00000 0.00000 2.86813 R5 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R6 2.93058 -0.00004 0.00000 -0.00016 -0.00016 2.93041 R7 2.09216 0.00000 0.00000 0.00003 0.00003 2.09218 R8 2.93630 -0.00004 0.00000 -0.00011 -0.00011 2.93619 R9 2.91803 0.00000 0.00000 0.00000 0.00000 2.91803 R10 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R11 2.08773 0.00000 0.00000 0.00002 0.00002 2.08775 R12 2.93058 -0.00004 0.00000 -0.00016 -0.00016 2.93041 R13 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R14 2.08773 0.00000 0.00000 0.00002 0.00002 2.08775 R15 2.09216 0.00000 0.00000 0.00003 0.00003 2.09218 R16 2.93630 -0.00004 0.00000 -0.00011 -0.00011 2.93619 R17 2.07706 -0.00001 0.00000 -0.00008 -0.00008 2.07698 R18 2.07760 0.00000 0.00000 -0.00001 -0.00001 2.07759 R19 2.71849 -0.00001 0.00000 0.00004 0.00004 2.71853 R20 2.71849 -0.00001 0.00000 0.00004 0.00004 2.71853 R21 2.94319 -0.00001 0.00000 0.00009 0.00009 2.94328 R22 2.09141 0.00002 0.00000 0.00013 0.00013 2.09154 R23 2.72859 -0.00005 0.00000 -0.00018 -0.00018 2.72841 R24 2.09141 0.00002 0.00000 0.00013 0.00013 2.09154 R25 2.72859 -0.00005 0.00000 -0.00018 -0.00018 2.72841 A1 1.99983 0.00000 0.00000 -0.00002 -0.00002 1.99982 A2 2.20314 0.00001 0.00000 0.00008 0.00008 2.20322 A3 2.08010 -0.00001 0.00000 -0.00006 -0.00006 2.08004 A4 1.99983 0.00000 0.00000 -0.00002 -0.00002 1.99982 A5 2.20314 0.00001 0.00000 0.00008 0.00008 2.20322 A6 2.08010 -0.00001 0.00000 -0.00006 -0.00006 2.08004 A7 1.87371 0.00001 0.00000 0.00018 0.00018 1.87389 A8 1.97486 0.00000 0.00000 -0.00014 -0.00014 1.97472 A9 1.84559 -0.00001 0.00000 -0.00017 -0.00017 1.84541 A10 1.93133 0.00000 0.00000 -0.00005 -0.00005 1.93128 A11 1.90738 0.00000 0.00000 0.00004 0.00004 1.90742 A12 1.92776 0.00001 0.00000 0.00015 0.00015 1.92791 A13 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A14 1.91157 0.00000 0.00000 0.00003 0.00003 1.91160 A15 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A16 1.92928 0.00000 0.00000 -0.00003 -0.00003 1.92925 A17 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A18 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 A19 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A20 1.92928 0.00000 0.00000 -0.00003 -0.00003 1.92925 A21 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A22 1.91157 0.00000 0.00000 0.00003 0.00003 1.91160 A23 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A24 1.85903 0.00000 0.00000 -0.00001 -0.00001 1.85901 A25 1.87371 0.00001 0.00000 0.00018 0.00018 1.87389 A26 1.97486 0.00000 0.00000 -0.00014 -0.00014 1.97472 A27 1.84558 -0.00001 0.00000 -0.00017 -0.00017 1.84541 A28 1.93133 0.00000 0.00000 -0.00005 -0.00005 1.93128 A29 1.90738 0.00000 0.00000 0.00003 0.00003 1.90742 A30 1.92776 0.00001 0.00000 0.00015 0.00015 1.92791 A31 2.01642 0.00001 0.00000 0.00016 0.00016 2.01658 A32 1.91191 0.00000 0.00000 0.00004 0.00004 1.91196 A33 1.91191 0.00000 0.00000 0.00004 0.00004 1.91196 A34 1.87359 0.00000 0.00000 -0.00006 -0.00006 1.87353 A35 1.87359 0.00000 0.00000 -0.00006 -0.00006 1.87353 A36 1.87073 -0.00001 0.00000 -0.00015 -0.00015 1.87058 A37 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91452 A38 1.95106 0.00000 0.00000 -0.00007 -0.00007 1.95099 A39 1.95059 0.00001 0.00000 0.00026 0.00026 1.95086 A40 1.99182 0.00000 0.00000 -0.00008 -0.00008 1.99173 A41 1.83642 0.00000 0.00000 -0.00003 -0.00003 1.83639 A42 1.81456 0.00000 0.00000 -0.00004 -0.00004 1.81452 A43 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91452 A44 1.95106 0.00000 0.00000 -0.00007 -0.00007 1.95099 A45 1.95059 0.00001 0.00000 0.00027 0.00027 1.95086 A46 1.99182 0.00000 0.00000 -0.00008 -0.00008 1.99173 A47 1.83642 0.00000 0.00000 -0.00003 -0.00003 1.83639 A48 1.81456 0.00000 0.00000 -0.00004 -0.00004 1.81452 A49 1.91067 0.00001 0.00000 -0.00002 -0.00002 1.91066 A50 1.91067 0.00001 0.00000 -0.00002 -0.00002 1.91066 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12504 0.00000 0.00000 0.00014 0.00014 3.12518 D3 -3.12504 0.00000 0.00000 -0.00014 -0.00014 -3.12518 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00397 0.00001 0.00000 0.00012 0.00012 -1.00385 D6 -3.13999 0.00001 0.00000 0.00015 0.00015 -3.13984 D7 1.03093 0.00001 0.00000 0.00016 0.00016 1.03109 D8 2.12233 0.00000 0.00000 0.00025 0.00025 2.12258 D9 -0.01369 0.00000 0.00000 0.00028 0.00028 -0.01341 D10 -2.12596 0.00000 0.00000 0.00029 0.00029 -2.12567 D11 1.00397 -0.00001 0.00000 -0.00012 -0.00012 1.00385 D12 3.13999 -0.00001 0.00000 -0.00015 -0.00015 3.13984 D13 -1.03093 -0.00001 0.00000 -0.00016 -0.00016 -1.03109 D14 -2.12233 0.00000 0.00000 -0.00025 -0.00025 -2.12258 D15 0.01369 0.00000 0.00000 -0.00027 -0.00027 0.01341 D16 2.12596 0.00000 0.00000 -0.00029 -0.00029 2.12567 D17 -0.95509 0.00001 0.00000 0.00010 0.00010 -0.95500 D18 1.16864 0.00000 0.00000 0.00008 0.00008 1.16872 D19 -3.08440 0.00000 0.00000 0.00010 0.00010 -3.08430 D20 -3.11791 0.00001 0.00000 0.00018 0.00018 -3.11773 D21 -0.99418 0.00000 0.00000 0.00016 0.00016 -0.99401 D22 1.03597 0.00000 0.00000 0.00018 0.00018 1.03615 D23 1.03875 0.00000 0.00000 0.00001 0.00001 1.03876 D24 -3.12070 0.00000 0.00000 -0.00001 -0.00001 -3.12071 D25 -1.09055 0.00000 0.00000 0.00001 0.00001 -1.09055 D26 0.97642 0.00001 0.00000 0.00015 0.00015 0.97657 D27 -1.25115 0.00001 0.00000 0.00033 0.00033 -1.25082 D28 3.00628 0.00001 0.00000 0.00026 0.00026 3.00653 D29 -1.03554 0.00000 0.00000 0.00001 0.00001 -1.03553 D30 3.02007 0.00000 0.00000 0.00019 0.00019 3.02026 D31 0.99431 0.00000 0.00000 0.00012 0.00012 0.99443 D32 3.11897 0.00000 0.00000 -0.00004 -0.00004 3.11893 D33 0.89140 0.00000 0.00000 0.00014 0.00014 0.89154 D34 -1.13435 0.00000 0.00000 0.00007 0.00007 -1.13429 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11315 0.00000 0.00000 0.00002 0.00002 2.11317 D37 -2.11181 0.00000 0.00000 -0.00003 -0.00003 -2.11184 D38 -2.11315 0.00000 0.00000 -0.00002 -0.00002 -2.11317 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.05822 0.00000 0.00000 -0.00005 -0.00005 2.05817 D41 2.11182 0.00000 0.00000 0.00003 0.00003 2.11184 D42 -2.05822 0.00000 0.00000 0.00005 0.00005 -2.05817 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95509 -0.00001 0.00000 -0.00010 -0.00010 0.95500 D45 3.11791 -0.00001 0.00000 -0.00018 -0.00018 3.11773 D46 -1.03875 0.00000 0.00000 -0.00001 -0.00001 -1.03876 D47 -1.16864 0.00000 0.00000 -0.00008 -0.00008 -1.16872 D48 0.99417 0.00000 0.00000 -0.00016 -0.00016 0.99401 D49 3.12070 0.00000 0.00000 0.00001 0.00001 3.12071 D50 3.08440 0.00000 0.00000 -0.00010 -0.00010 3.08430 D51 -1.03597 0.00000 0.00000 -0.00018 -0.00018 -1.03615 D52 1.09055 0.00000 0.00000 -0.00001 -0.00001 1.09055 D53 -0.97644 -0.00001 0.00000 -0.00013 -0.00013 -0.97657 D54 1.25113 -0.00001 0.00000 -0.00031 -0.00031 1.25082 D55 -3.00629 -0.00001 0.00000 -0.00024 -0.00024 -3.00653 D56 1.03553 0.00000 0.00000 0.00000 0.00000 1.03553 D57 -3.02009 0.00000 0.00000 -0.00018 -0.00018 -3.02026 D58 -0.99433 0.00000 0.00000 -0.00010 -0.00010 -0.99443 D59 -3.11899 0.00000 0.00000 0.00005 0.00005 -3.11893 D60 -0.89142 0.00000 0.00000 -0.00013 -0.00013 -0.89154 D61 1.13434 0.00000 0.00000 -0.00005 -0.00005 1.13429 D62 1.75103 0.00000 0.00000 -0.00065 -0.00065 1.75037 D63 -2.33021 0.00001 0.00000 -0.00047 -0.00047 -2.33068 D64 -0.32199 0.00000 0.00000 -0.00064 -0.00064 -0.32263 D65 -1.75101 0.00000 0.00000 0.00064 0.00064 -1.75037 D66 2.33022 -0.00001 0.00000 0.00046 0.00046 2.33068 D67 0.32200 0.00000 0.00000 0.00063 0.00063 0.32263 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.20465 0.00000 0.00000 -0.00019 -0.00019 2.20446 D70 -2.10070 -0.00001 0.00000 -0.00030 -0.00030 -2.10100 D71 -2.20463 0.00000 0.00000 0.00017 0.00017 -2.20446 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 1.97785 -0.00001 0.00000 -0.00012 -0.00012 1.97773 D74 2.10073 0.00001 0.00000 0.00027 0.00027 2.10100 D75 -1.97782 0.00001 0.00000 0.00009 0.00009 -1.97773 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 1.88086 0.00000 0.00000 -0.00029 -0.00029 1.88057 D78 -0.19592 0.00000 0.00000 -0.00038 -0.00038 -0.19630 D79 -2.29507 0.00000 0.00000 -0.00026 -0.00026 -2.29533 D80 -1.88089 0.00000 0.00000 0.00031 0.00031 -1.88057 D81 0.19589 0.00000 0.00000 0.00041 0.00041 0.19630 D82 2.29504 0.00000 0.00000 0.00029 0.00029 2.29533 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-5.755297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3421 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5178 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5508 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5538 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5442 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1048 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5508 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5538 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0994 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4386 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4386 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5575 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1067 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4439 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1067 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4439 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.582 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.2305 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.1809 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.582 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.2305 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1809 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.3554 -DE/DX = 0.0 ! ! A8 A(2,3,9) 113.1512 -DE/DX = 0.0 ! ! A9 A(2,3,17) 105.7444 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.6569 -DE/DX = 0.0 ! ! A11 A(4,3,17) 109.2849 -DE/DX = 0.0 ! ! A12 A(9,3,17) 110.4528 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.997 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5249 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2576 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.5398 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9356 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.5145 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9971 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.5397 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9356 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5249 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2577 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.5145 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.3555 -DE/DX = 0.0 ! ! A26 A(1,6,12) 113.1512 -DE/DX = 0.0 ! ! A27 A(1,6,16) 105.7442 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.6569 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.2851 -DE/DX = 0.0 ! ! A30 A(12,6,16) 110.4527 -DE/DX = 0.0 ! ! A31 A(18,15,21) 115.5324 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5445 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5446 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.3489 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.3487 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.1849 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.6955 -DE/DX = 0.0 ! ! A38 A(6,16,19) 111.7874 -DE/DX = 0.0 ! ! A39 A(6,16,23) 111.7608 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.1227 -DE/DX = 0.0 ! ! A41 A(17,16,23) 105.2191 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9668 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.6955 -DE/DX = 0.0 ! ! A44 A(3,17,20) 111.7876 -DE/DX = 0.0 ! ! A45 A(3,17,22) 111.7604 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.1226 -DE/DX = 0.0 ! ! A47 A(16,17,22) 105.2192 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9669 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.4736 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.4735 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.0516 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.0515 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.5232 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.908 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 59.0678 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.6006 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.7843 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -121.8085 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.5231 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.9079 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -59.0678 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.6006 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7842 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 121.8086 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7229 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.9583 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -176.7229 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.6433 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -56.962 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 59.3568 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 59.516 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -178.8028 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -62.484 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 55.9449 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.6855 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 172.2471 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -59.3322 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 173.0374 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 56.97 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.7041 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 51.0737 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -64.9937 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 121.0746 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.998 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -121.0744 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 117.9275 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.9981 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -117.9274 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7228 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.6432 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -59.516 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.9584 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 56.962 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 178.8028 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.7228 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.3568 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) 62.484 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -55.9457 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 71.6847 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -172.248 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 59.3314 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -173.0383 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -56.9709 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.7048 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -51.0744 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 64.9929 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 100.3264 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -133.5113 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -18.4485 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -100.3257 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 133.512 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 18.4491 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0005 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 126.3171 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -120.3614 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -126.3158 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0008 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.3223 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 120.3628 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.3207 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0009 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 107.7655 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -11.2251 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -131.4976 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -107.7668 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 11.2237 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 131.4961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C9H12O2|MMN115|15-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex ercise2_exo_IRCforwardfinalproduct_opt_min_pm6_trial1||0,1|C,-0.774051 4656,0.7894402179,0.0052524602|C,-0.7740413424,2.1314988252,0.00530610 85|C,-1.9945299969,2.7628598097,0.6497926118|C,-2.0758463331,2.2324736 903,2.1047984386|C,-2.0758605258,0.6883166066,2.1047351144|C,-1.994551 4012,0.1580471661,0.649686777|H,0.0016391786,0.1522057944,-0.388084726 7|H,0.0016590682,2.7687527778,-0.3879807067|H,-1.969312454,3.869634681 1,0.6383758472|H,-1.2218444047,2.6196472518,2.6867830793|H,-1.22186630 96,0.3010804467,2.6866896657|H,-1.969353138,-0.9487271079,0.6381807052 |H,-2.9886178743,0.2935476715,2.5859491452|H,-2.9885964015,2.627220078 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 12:09:15 2017.