Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7268. 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 04-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.00865 -0.78018 -0.6465 C -0.71904 -1.30337 0.02193 C -0.71904 1.30337 0.02189 C -2.00866 0.78016 -0.6465 H -2.08249 -1.16716 -1.67071 H -2.08258 1.16715 -1.6707 C 0.46874 -0.77794 -0.80206 H 0.41618 -1.18198 -1.82056 C 0.46874 0.77791 -0.80209 H 0.41619 1.18191 -1.8206 H -0.70499 2.39957 0.01672 H -0.70499 -2.39957 0.01679 C -0.64079 0.77916 1.46843 H 0.25947 1.17392 1.95059 H -1.49359 1.16915 2.03681 C -0.64081 -0.77912 1.46845 H 0.25942 -1.17389 1.95066 H -1.49364 -1.16907 2.03682 O 1.74508 1.14524 -0.27299 O 1.74509 -1.14524 -0.27296 C 2.3601 0. 0.27811 H 2.26097 0.00002 1.37646 H 3.42279 0. 0.00707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5439 estimate D2E/DX2 ! ! R2 R(1,4) 1.5603 estimate D2E/DX2 ! ! R3 R(1,5) 1.0974 estimate D2E/DX2 ! ! R4 R(2,7) 1.5381 estimate D2E/DX2 ! ! R5 R(2,12) 1.0963 estimate D2E/DX2 ! ! R6 R(2,16) 1.5406 estimate D2E/DX2 ! ! R7 R(3,4) 1.5439 estimate D2E/DX2 ! ! R8 R(3,9) 1.5381 estimate D2E/DX2 ! ! R9 R(3,11) 1.0963 estimate D2E/DX2 ! ! R10 R(3,13) 1.5406 estimate D2E/DX2 ! ! R11 R(4,6) 1.0974 estimate D2E/DX2 ! ! R12 R(7,8) 1.097 estimate D2E/DX2 ! ! R13 R(7,9) 1.5559 estimate D2E/DX2 ! ! R14 R(7,20) 1.4297 estimate D2E/DX2 ! ! R15 R(9,10) 1.097 estimate D2E/DX2 ! ! R16 R(9,19) 1.4297 estimate D2E/DX2 ! ! R17 R(13,14) 1.0949 estimate D2E/DX2 ! ! R18 R(13,15) 1.0966 estimate D2E/DX2 ! ! R19 R(13,16) 1.5583 estimate D2E/DX2 ! ! R20 R(16,17) 1.0949 estimate D2E/DX2 ! ! R21 R(16,18) 1.0966 estimate D2E/DX2 ! ! R22 R(19,21) 1.4119 estimate D2E/DX2 ! ! R23 R(20,21) 1.4119 estimate D2E/DX2 ! ! R24 R(21,22) 1.1028 estimate D2E/DX2 ! ! R25 R(21,23) 1.0967 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.809 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.9251 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.6497 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.2977 estimate D2E/DX2 ! ! A5 A(1,2,12) 110.3361 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.4885 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.218 estimate D2E/DX2 ! ! A8 A(7,2,16) 110.3369 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.1212 estimate D2E/DX2 ! ! A10 A(4,3,9) 107.2987 estimate D2E/DX2 ! ! A11 A(4,3,11) 110.3363 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.4881 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.2179 estimate D2E/DX2 ! ! A14 A(9,3,13) 110.3363 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.1212 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.809 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.6498 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.9261 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.5464 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.9749 estimate D2E/DX2 ! ! A21 A(2,7,20) 113.7904 estimate D2E/DX2 ! ! A22 A(8,7,9) 111.6111 estimate D2E/DX2 ! ! A23 A(8,7,20) 106.9634 estimate D2E/DX2 ! ! A24 A(9,7,20) 104.8874 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.975 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.5468 estimate D2E/DX2 ! ! A27 A(3,9,19) 113.7897 estimate D2E/DX2 ! ! A28 A(7,9,10) 111.611 estimate D2E/DX2 ! ! A29 A(7,9,19) 104.8874 estimate D2E/DX2 ! ! A30 A(10,9,19) 106.9635 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4255 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.0367 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.894 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.4373 estimate D2E/DX2 ! ! A35 A(14,13,16) 111.1342 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.8324 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8939 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.426 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.0363 estimate D2E/DX2 ! ! A40 A(13,16,17) 111.1342 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.8323 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.4374 estimate D2E/DX2 ! ! A43 A(9,19,21) 108.9615 estimate D2E/DX2 ! ! A44 A(7,20,21) 108.9616 estimate D2E/DX2 ! ! A45 A(19,21,20) 108.4115 estimate D2E/DX2 ! ! A46 A(19,21,22) 110.4611 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.003 estimate D2E/DX2 ! ! A48 A(20,21,22) 110.4614 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.003 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4655 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -60.4985 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.3861 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.2593 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 61.4576 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -57.4301 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -178.7847 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0022 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 121.5266 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -121.5208 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0035 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -62.4136 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 60.6033 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 177.9252 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 57.192 estimate D2E/DX2 ! ! D15 D(12,2,7,9) -179.7911 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -62.4692 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 178.3721 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -58.6109 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 58.711 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.3129 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 178.3972 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 62.3515 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 58.5619 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -63.7279 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.7736 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.2028 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 56.913 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -59.1327 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 60.4952 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -61.4616 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.3834 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 57.4266 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.2621 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 178.781 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -60.6031 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 62.4142 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -177.9246 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.7906 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -57.1922 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 62.469 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 58.6109 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -178.3719 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -58.7107 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -178.3987 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -62.3531 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.3117 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 63.7258 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.7714 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -58.5637 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -56.9146 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 59.131 estimate D2E/DX2 ! ! D52 D(11,3,13,16) -179.2041 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0002 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -121.796 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 122.734 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 121.7959 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0003 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -115.4703 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -122.7343 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 115.4694 estimate D2E/DX2 ! ! D61 D(20,7,9,19) -0.0005 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -108.4094 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 130.4763 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 11.8221 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 108.4101 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -11.8212 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -130.4755 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0013 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.2722 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.5843 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -121.269 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0019 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.1453 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.5876 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.1415 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0019 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 19.7862 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -101.3749 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 138.3153 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -19.7866 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 101.3743 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -138.3157 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 -2.008645 -0.780175 -0.646503 2 6 0 -0.719044 -1.303368 0.021926 3 6 0 -0.719044 1.303368 0.021885 4 6 0 -2.008660 0.780157 -0.646497 5 1 0 -2.082492 -1.167163 -1.670714 6 1 0 -2.082577 1.167154 -1.670699 7 6 0 0.468738 -0.777942 -0.802064 8 1 0 0.416183 -1.181978 -1.820560 9 6 0 0.468736 0.777914 -0.802091 10 1 0 0.416186 1.181913 -1.820601 11 1 0 -0.704989 2.399568 0.016720 12 1 0 -0.704994 -2.399569 0.016794 13 6 0 -0.640788 0.779159 1.468427 14 1 0 0.259466 1.173921 1.950593 15 1 0 -1.493592 1.169153 2.036811 16 6 0 -0.640808 -0.779116 1.468452 17 1 0 0.259419 -1.173885 1.950660 18 1 0 -1.493641 -1.169068 2.036820 19 8 0 1.745083 1.145235 -0.272989 20 8 0 1.745090 -1.145240 -0.272961 21 6 0 2.360104 0.000004 0.278108 22 1 0 2.260973 0.000020 1.376459 23 1 0 3.422791 0.000003 0.007068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543891 0.000000 3 C 2.539875 2.606736 0.000000 4 C 1.560332 2.539877 1.543889 0.000000 5 H 1.097370 2.177745 3.290502 2.201483 0.000000 6 H 2.201484 3.290544 2.177755 1.097370 2.334317 7 C 2.482263 1.538135 2.534082 2.930763 2.723017 8 H 2.723903 2.167540 3.295495 3.332906 2.503208 9 C 2.930745 2.534080 1.538135 2.482278 3.323642 10 H 3.332882 3.295493 2.167545 2.723932 3.432785 11 H 3.500021 3.702966 1.096302 2.182179 4.179296 12 H 2.182179 1.096303 3.702967 3.500022 2.502800 13 C 2.962344 2.536811 1.540585 2.518726 3.964957 14 H 3.963297 3.288495 2.166599 3.470493 4.907067 15 H 3.356387 3.282232 2.162837 2.759847 4.421642 16 C 2.518733 1.540584 2.536812 2.962324 3.476118 17 H 3.470501 2.166603 3.288517 3.963292 4.312649 18 H 2.759835 2.162830 3.282210 3.356324 3.754006 19 O 4.235232 3.486338 2.486741 3.789905 4.685205 20 O 3.789899 2.486749 3.486341 4.235248 4.074872 21 C 4.533161 3.353440 3.353440 4.533170 4.989674 22 H 4.788603 3.523362 3.523363 4.788604 5.432611 23 H 5.525969 4.342096 4.342094 5.525979 5.872425 6 7 8 9 10 6 H 0.000000 7 C 3.323723 0.000000 8 H 3.432882 1.096969 0.000000 9 C 2.723084 1.555856 2.209348 0.000000 10 H 2.503299 2.209346 2.363891 1.096968 0.000000 11 H 2.502794 3.484912 4.178528 2.162832 2.472947 12 H 4.179340 2.162834 2.472941 3.484912 4.178526 13 C 3.476120 2.968289 3.972491 2.527112 3.478090 14 H 4.312652 3.380930 4.449316 2.788886 3.774457 15 H 3.754003 3.962465 4.904525 3.473207 4.304305 16 C 3.964963 2.527120 3.478093 2.968298 3.972498 17 H 4.907102 2.788920 3.774485 3.380972 4.449356 18 H 4.421592 3.473208 4.304297 3.962459 4.904513 19 O 4.074930 2.368034 3.094652 1.429663 2.040200 20 O 4.685283 1.429662 2.040198 2.368033 3.094643 21 C 4.989740 2.312842 3.095209 2.312844 3.095207 22 H 5.432661 2.926311 3.875732 2.926314 3.875733 23 H 5.872497 3.160114 3.711737 3.160115 3.711733 11 12 13 14 15 11 H 0.000000 12 H 4.799137 0.000000 13 C 2.176534 3.495093 0.000000 14 H 2.484401 4.176074 1.094887 0.000000 15 H 2.493308 4.175899 1.096554 1.755183 0.000000 16 C 3.495093 2.176534 1.558275 2.203930 2.201369 17 H 4.176095 2.484398 2.203929 2.347806 2.927507 18 H 4.175876 2.493311 2.201367 2.927527 2.338221 19 O 2.767695 4.318852 2.976394 2.674359 3.978035 20 O 4.318850 2.767709 3.525359 3.539743 4.602230 21 C 3.901413 3.901418 3.321038 2.930523 4.394419 22 H 4.050142 4.050145 3.005950 2.390335 3.987442 23 H 4.774576 4.774584 4.388089 3.893841 5.445878 16 17 18 19 20 16 C 0.000000 17 H 1.094886 0.000000 18 H 1.096553 1.755183 0.000000 19 O 3.525368 3.539792 4.602233 0.000000 20 O 2.976420 2.674421 3.978069 2.290475 0.000000 21 C 3.321057 2.930584 4.394445 1.411918 1.411915 22 H 3.005969 2.390393 3.987477 2.073243 2.073244 23 H 4.388110 3.893904 5.445909 2.050535 2.050531 21 22 23 21 C 0.000000 22 H 1.102815 0.000000 23 H 1.096707 1.795843 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 2.074968 0.780175 -0.661421 2 6 0 0.789358 1.303370 0.014651 3 6 0 0.789362 -1.303366 0.014624 4 6 0 2.074985 -0.780157 -0.661407 5 1 0 2.142731 1.167157 -1.686055 6 1 0 2.142820 -1.167160 -1.686028 7 6 0 -0.403295 0.777937 -0.802268 8 1 0 -0.356790 1.181968 -1.821061 9 6 0 -0.403291 -0.777919 -0.802287 10 1 0 -0.356789 -1.181923 -1.821088 11 1 0 0.775278 -2.399566 0.009549 12 1 0 0.775276 2.399571 0.009596 13 6 0 0.719697 -0.779149 1.461603 14 1 0 -0.177678 -1.173910 1.949108 15 1 0 1.575861 -1.169139 2.024915 16 6 0 0.719714 0.779126 1.461619 17 1 0 -0.177634 1.173896 1.949162 18 1 0 1.575907 1.169082 2.024910 19 8 0 -1.676473 -1.145239 -0.265613 20 8 0 -1.676483 1.145236 -0.265597 21 6 0 -2.288212 -0.000005 0.289121 22 1 0 -2.182561 -0.000015 1.386864 23 1 0 -3.352490 -0.000007 0.024396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9452539 1.1753826 1.0788862 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.921121222726 1.474316835144 -1.249905239134 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.491670968382 2.463011749623 0.027686396737 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.491677839326 -2.463005391458 0.027636084307 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.921154023638 -1.474283321082 -1.249877808976 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.049174815567 2.205607684665 -3.186182132383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.049342172684 -2.205612152212 -3.186130414763 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -0.762117292519 1.470088639188 -1.516067088309 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.674234954569 2.233595540910 -3.441305630783 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -0.762109440519 -1.470053103248 -1.516101918776 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.674234435667 -2.233511057446 -3.441358440252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.465063329264 -4.534523270861 0.018044966530 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.465060111317 4.534531333976 0.018134735552 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 1.360029331158 -1.472379061910 2.762028814283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -0.335762314979 -2.218368572987 3.683280999815 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 2.977946294605 -2.209352637249 3.826534065020 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 1.360063023153 1.472333928080 2.762059593277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.335679350395 2.218341780915 3.683382615162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 2.978032414667 2.209244691070 3.826526155627 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.168074697939 -2.164187184025 -0.501934966797 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.168094053182 2.164183280399 -0.501905846044 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.324094396735 -0.000010174607 0.546358765514 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -4.124441812096 -0.000028673442 2.620792331322 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -6.335287933084 -0.000014036710 0.046101658349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 388.6964233146 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) = -0.312451946911E-03 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0000 ********************************************************************** 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 -- -1.18128 -1.10377 -1.06768 -0.98176 -0.97005 Alpha occ. eigenvalues -- -0.92625 -0.85515 -0.81799 -0.76776 -0.76056 Alpha occ. eigenvalues -- -0.67257 -0.64854 -0.63237 -0.61091 -0.57821 Alpha occ. eigenvalues -- -0.57713 -0.55662 -0.52745 -0.51017 -0.49264 Alpha occ. eigenvalues -- -0.48768 -0.48245 -0.47874 -0.46795 -0.44106 Alpha occ. eigenvalues -- -0.41539 -0.41278 -0.39036 -0.37079 -0.33165 Alpha virt. eigenvalues -- -0.02612 0.05500 0.07534 0.10951 0.11297 Alpha virt. eigenvalues -- 0.12070 0.13426 0.13533 0.13851 0.14216 Alpha virt. eigenvalues -- 0.14944 0.15419 0.16177 0.17818 0.18447 Alpha virt. eigenvalues -- 0.18551 0.19036 0.19604 0.19926 0.20554 Alpha virt. eigenvalues -- 0.21271 0.21348 0.21933 0.22400 0.23636 Alpha virt. eigenvalues -- 0.23649 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18128 -1.10377 -1.06768 -0.98176 -0.97005 1 1 C 1S 0.07536 0.24042 -0.02002 -0.02483 0.17359 2 1PX -0.04511 -0.10248 0.01500 0.01105 -0.09156 3 1PY -0.01377 -0.03980 -0.01278 0.00388 0.10093 4 1PZ 0.01093 0.02793 -0.00340 0.05324 0.02758 5 2 C 1S 0.16225 0.33151 -0.09501 0.03359 0.43300 6 1PX -0.04902 0.01143 0.04170 0.05764 -0.01272 7 1PY -0.05279 -0.08396 -0.00655 -0.00858 0.03197 8 1PZ -0.00972 -0.00575 0.00901 0.16479 -0.01104 9 3 C 1S 0.16225 0.33151 0.09500 0.03362 -0.43300 10 1PX -0.04902 0.01143 -0.04171 0.05764 0.01272 11 1PY 0.05279 0.08396 -0.00655 0.00857 0.03197 12 1PZ -0.00972 -0.00575 -0.00901 0.16479 0.01106 13 4 C 1S 0.07536 0.24041 0.02001 -0.02481 -0.17359 14 1PX -0.04511 -0.10248 -0.01499 0.01104 0.09156 15 1PY 0.01377 0.03980 -0.01278 -0.00389 0.10093 16 1PZ 0.01093 0.02793 0.00340 0.05324 -0.02758 17 5 H 1S 0.02954 0.09303 -0.01073 -0.03774 0.08506 18 6 H 1S 0.02954 0.09302 0.01072 -0.03773 -0.08506 19 7 C 1S 0.32616 0.16935 -0.18021 -0.31766 0.20287 20 1PX -0.09388 0.17698 0.11833 0.01765 0.11555 21 1PY -0.06989 -0.01736 -0.09916 0.04308 0.11491 22 1PZ 0.07579 0.00965 -0.06380 0.07489 0.02827 23 8 H 1S 0.10386 0.07444 -0.06765 -0.16768 0.10313 24 9 C 1S 0.32615 0.16936 0.18021 -0.31764 -0.20289 25 1PX -0.09388 0.17698 -0.11834 0.01766 -0.11555 26 1PY 0.06988 0.01736 -0.09916 -0.04309 0.11491 27 1PZ 0.07579 0.00965 0.06380 0.07489 -0.02826 28 10 H 1S 0.10386 0.07445 0.06765 -0.16767 -0.10314 29 11 H 1S 0.05284 0.11233 0.04788 0.01145 -0.21192 30 12 H 1S 0.05284 0.11233 -0.04789 0.01143 0.21192 31 13 C 1S 0.12027 0.26337 0.03789 0.37452 -0.20260 32 1PX -0.01678 0.01190 -0.00816 0.00878 -0.00266 33 1PY 0.01926 0.03829 -0.02239 0.06715 0.11732 34 1PZ -0.04515 -0.08009 -0.01856 0.02771 0.07879 35 14 H 1S 0.05623 0.09166 0.02399 0.16647 -0.09460 36 15 H 1S 0.03719 0.10143 0.01380 0.17052 -0.09439 37 16 C 1S 0.12027 0.26337 -0.03790 0.37451 0.20263 38 1PX -0.01678 0.01190 0.00815 0.00878 0.00266 39 1PY -0.01925 -0.03829 -0.02239 -0.06716 0.11732 40 1PZ -0.04515 -0.08009 0.01856 0.02771 -0.07878 41 17 H 1S 0.05622 0.09166 -0.02399 0.16646 0.09461 42 18 H 1S 0.03719 0.10143 -0.01380 0.17051 0.09441 43 19 O 1S 0.42283 -0.26723 0.60693 0.00934 0.17050 44 1PX 0.08392 0.06014 0.07226 -0.17139 -0.10243 45 1PY 0.19200 -0.10776 0.08407 0.05767 0.04393 46 1PZ 0.00229 -0.02796 0.00224 0.12934 0.03939 47 20 O 1S 0.42283 -0.26725 -0.60691 0.00935 -0.17049 48 1PX 0.08392 0.06013 -0.07226 -0.17140 0.10242 49 1PY -0.19200 0.10777 0.08407 -0.05768 0.04393 50 1PZ 0.00229 -0.02796 -0.00224 0.12935 -0.03938 51 21 C 1S 0.31409 -0.24852 0.00001 0.31378 0.00002 52 1PX 0.15389 -0.05116 0.00000 -0.03755 0.00000 53 1PY 0.00000 -0.00001 -0.27270 0.00001 -0.13047 54 1PZ -0.10345 0.07008 0.00000 0.03607 0.00000 55 22 H 1S 0.10465 -0.07217 0.00000 0.15985 0.00001 56 23 H 1S 0.08613 -0.09230 0.00000 0.14902 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.92625 -0.85515 -0.81799 -0.76776 -0.76056 1 1 C 1S 0.37919 -0.28014 0.03019 -0.18759 0.32743 2 1PX -0.04377 -0.01692 -0.00515 -0.10449 -0.06471 3 1PY -0.08677 0.07137 0.01891 0.15413 0.17539 4 1PZ -0.05803 0.02819 0.04170 0.11285 -0.05068 5 2 C 1S 0.06913 -0.00627 0.07739 0.33770 0.10628 6 1PX 0.12387 -0.13145 0.10756 -0.05390 0.17840 7 1PY -0.02327 -0.02128 0.01324 0.14248 0.01561 8 1PZ -0.12675 -0.02201 0.19094 0.00138 -0.18753 9 3 C 1S 0.06914 -0.00627 -0.07739 0.33769 -0.10632 10 1PX 0.12388 -0.13146 -0.10756 -0.05391 -0.17840 11 1PY 0.02327 0.02128 0.01324 -0.14248 0.01562 12 1PZ -0.12674 -0.02200 -0.19094 0.00140 0.18752 13 4 C 1S 0.37919 -0.28014 -0.03019 -0.18763 -0.32741 14 1PX -0.04377 -0.01692 0.00515 -0.10449 0.06471 15 1PY 0.08677 -0.07137 0.01891 -0.15411 0.17541 16 1PZ -0.05804 0.02819 -0.04170 0.11285 0.05066 17 5 H 1S 0.18971 -0.13480 -0.00606 -0.12801 0.21776 18 6 H 1S 0.18971 -0.13481 0.00606 -0.12803 -0.21774 19 7 C 1S -0.09565 0.23902 -0.30306 -0.09507 -0.10225 20 1PX 0.11058 0.11864 0.03848 0.10897 0.10183 21 1PY -0.01917 -0.15776 -0.15597 0.17686 -0.05243 22 1PZ -0.02931 -0.06300 0.05873 0.15707 -0.02288 23 8 H 1S -0.02461 0.10993 -0.19670 -0.08849 -0.03848 24 9 C 1S -0.09565 0.23903 0.30306 -0.09506 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0.03639 18 6 H 1S -0.14529 0.50089 -0.07411 0.03441 0.03645 19 7 C 1S 0.04352 -0.00669 -0.01066 -0.02129 -0.00938 20 1PX 0.02147 0.00461 0.03085 -0.01197 -0.01523 21 1PY 0.05685 0.02072 0.07326 -0.01611 -0.00706 22 1PZ -0.00939 0.00832 0.02757 -0.00299 0.02241 23 8 H 1S -0.04974 0.01570 -0.00398 0.01671 0.01790 24 9 C 1S 0.04353 0.00667 0.01066 0.02129 -0.00939 25 1PX 0.02147 -0.00462 -0.03085 0.01197 -0.01526 26 1PY -0.05684 0.02075 0.07326 -0.01611 0.00708 27 1PZ -0.00940 -0.00831 -0.02757 0.00299 0.02243 28 10 H 1S -0.04976 -0.01567 0.00398 -0.01671 0.01793 29 11 H 1S 0.49486 -0.08958 -0.49168 0.00020 0.07513 30 12 H 1S 0.49489 0.08928 0.49170 -0.00021 0.07515 31 13 C 1S -0.03632 0.00567 0.00334 0.00570 0.38008 32 1PX 0.02937 0.02536 -0.00592 -0.47465 -0.00852 33 1PY -0.00524 0.01634 0.11002 -0.01127 -0.22427 34 1PZ -0.04893 -0.06263 0.05292 -0.00802 0.16055 35 14 H 1S 0.06348 0.04812 0.01242 -0.37427 -0.35608 36 15 H 1S 0.01976 0.00708 0.01840 0.35161 -0.34879 37 16 C 1S -0.03632 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56 V Eigenvalues -- 0.23649 1 1 C 1S -0.01010 2 1PX 0.01279 3 1PY -0.01444 4 1PZ 0.02688 5 2 C 1S 0.00064 6 1PX 0.00066 7 1PY 0.01988 8 1PZ -0.06327 9 3 C 1S -0.00077 10 1PX -0.00065 11 1PY 0.01998 12 1PZ 0.06303 13 4 C 1S 0.01005 14 1PX -0.01277 15 1PY -0.01441 16 1PZ -0.02679 17 5 H 1S 0.02572 18 6 H 1S -0.02563 19 7 C 1S -0.00480 20 1PX -0.01489 21 1PY -0.01147 22 1PZ 0.00985 23 8 H 1S 0.01051 24 9 C 1S 0.00477 25 1PX 0.01486 26 1PY -0.01146 27 1PZ -0.00980 28 10 H 1S -0.01047 29 11 H 1S 0.00623 30 12 H 1S -0.00606 31 13 C 1S -0.40231 32 1PX -0.00605 33 1PY 0.08248 34 1PZ -0.22598 35 14 H 1S 0.35725 36 15 H 1S 0.38023 37 16 C 1S 0.40318 38 1PX 0.00604 39 1PY 0.08299 40 1PZ 0.22635 41 17 H 1S -0.35806 42 18 H 1S -0.38103 43 19 O 1S 0.00210 44 1PX -0.00212 45 1PY 0.00546 46 1PZ -0.00533 47 20 O 1S -0.00211 48 1PX 0.00212 49 1PY 0.00547 50 1PZ 0.00535 51 21 C 1S -0.00004 52 1PX 0.00002 53 1PY 0.00883 54 1PZ -0.00005 55 22 H 1S 0.00009 56 23 H 1S 0.00002 Density Matrix: 1 2 3 4 5 1 1 C 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26 1PY 0.96809 27 1PZ 1.01102 28 10 H 1S 0.86805 29 11 H 1S 0.85797 30 12 H 1S 0.85797 31 13 C 1S 1.08927 32 1PX 1.15169 33 1PY 0.99857 34 1PZ 1.01156 35 14 H 1S 0.86313 36 15 H 1S 0.86195 37 16 C 1S 1.08927 38 1PX 1.15169 39 1PY 0.99857 40 1PZ 1.01156 41 17 H 1S 0.86313 42 18 H 1S 0.86195 43 19 O 1S 1.84627 44 1PX 1.38446 45 1PY 1.43031 46 1PZ 1.80104 47 20 O 1S 1.84627 48 1PX 1.38446 49 1PY 1.43031 50 1PZ 1.80104 51 21 C 1S 1.10444 52 1PX 0.98205 53 1PY 0.68850 54 1PZ 1.00315 55 22 H 1S 0.89248 56 23 H 1S 0.86941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154239 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141712 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141710 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154234 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862294 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862295 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 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0.000000 13 C 4.251089 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863131 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861953 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.251089 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.863132 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861953 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.462078 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.462076 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.778136 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892479 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869410 Mulliken charges: 1 1 C -0.154239 2 C -0.141712 3 C -0.141710 4 C -0.154234 5 H 0.137706 6 H 0.137705 7 C 0.092529 8 H 0.131949 9 C 0.092529 10 H 0.131949 11 H 0.142026 12 H 0.142026 13 C -0.251089 14 H 0.136869 15 H 0.138047 16 C -0.251089 17 H 0.136868 18 H 0.138047 19 O -0.462078 20 O -0.462076 21 C 0.221864 22 H 0.107521 23 H 0.130590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016533 2 C 0.000314 3 C 0.000316 4 C -0.016529 7 C 0.224478 9 C 0.224478 13 C 0.023826 16 C 0.023826 19 O -0.462078 20 O -0.462076 21 C 0.459976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3490 Y= 0.0000 Z= -0.3453 Tot= 0.4910 N-N= 3.886964233146D+02 E-N=-7.007789136452D+02 KE=-3.757906720117D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181284 -1.068352 2 O -1.103771 -1.084541 3 O -1.067680 -0.888490 4 O -0.981765 -0.989575 5 O -0.970049 -0.983254 6 O -0.926252 -0.925568 7 O -0.855146 -0.814850 8 O -0.817989 -0.790915 9 O -0.767764 -0.782740 10 O -0.760560 -0.763860 11 O -0.672573 -0.644780 12 O -0.648537 -0.621742 13 O -0.632370 -0.623145 14 O -0.610906 -0.558855 15 O -0.578211 -0.550515 16 O -0.577126 -0.561143 17 O -0.556618 -0.522053 18 O -0.527455 -0.488538 19 O -0.510170 -0.534423 20 O -0.492644 -0.509029 21 O -0.487684 -0.482669 22 O -0.482451 -0.488467 23 O -0.478744 -0.357516 24 O -0.467954 -0.448627 25 O -0.441064 -0.432061 26 O -0.415395 -0.437542 27 O -0.412784 -0.441914 28 O -0.390365 -0.327887 29 O -0.370789 -0.299952 30 O -0.331647 -0.366530 31 V -0.026121 -0.339552 32 V 0.054999 -0.197161 33 V 0.075343 -0.163530 34 V 0.109512 -0.166374 35 V 0.112972 -0.223677 36 V 0.120703 -0.207928 37 V 0.134258 -0.204944 38 V 0.135330 -0.228875 39 V 0.138512 -0.220910 40 V 0.142159 -0.183188 41 V 0.149437 -0.245193 42 V 0.154194 -0.215320 43 V 0.161769 -0.123996 44 V 0.178177 -0.246870 45 V 0.184467 -0.268357 46 V 0.185513 -0.259576 47 V 0.190356 -0.255772 48 V 0.196037 -0.250876 49 V 0.199256 -0.272228 50 V 0.205536 -0.267440 51 V 0.212712 -0.272869 52 V 0.213483 -0.250183 53 V 0.219325 -0.258589 54 V 0.223999 -0.251272 55 V 0.236358 -0.267317 56 V 0.236489 -0.277139 Total kinetic energy from orbitals=-3.757906720117D+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 0.063349028 0.145082687 -0.026741253 2 6 -0.034469719 -0.001076443 0.016775331 3 6 -0.034470609 0.001075804 0.016778388 4 6 0.063349718 -0.145081526 -0.026748234 5 1 -0.030984727 -0.008921850 0.016480403 6 1 -0.030981720 0.008920765 0.016482121 7 6 -0.008727187 0.007790437 -0.008132913 8 1 0.005937381 -0.005431868 -0.005789148 9 6 -0.008727468 -0.007790639 -0.008132343 10 1 0.005936915 0.005431928 -0.005789233 11 1 -0.000160126 0.008688581 0.001284716 12 1 -0.000159923 -0.008688208 0.001285177 13 6 -0.001069520 -0.010522054 -0.002800523 14 1 0.004237794 0.000329032 0.002666134 15 1 -0.003306605 -0.000120718 0.002771746 16 6 -0.001069656 0.010522877 -0.002801750 17 1 0.004238095 -0.000329276 0.002665904 18 1 -0.003307012 0.000120692 0.002772380 19 8 -0.004104455 0.019000933 -0.005948147 20 8 -0.004104924 -0.019002728 -0.005947567 21 6 0.021100129 0.000001687 0.023677591 22 1 -0.004736227 -0.000000101 0.001515095 23 1 0.002230817 -0.000000012 -0.006323875 ------------------------------------------------------------------- Cartesian Forces: Max 0.145082687 RMS 0.029514063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116140682 RMS 0.012005998 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00302 0.00602 0.00686 0.01577 0.01876 Eigenvalues --- 0.01978 0.02833 0.02837 0.03211 0.03593 Eigenvalues --- 0.04216 0.04348 0.04433 0.04819 0.04925 Eigenvalues --- 0.05133 0.05244 0.05473 0.06591 0.06816 Eigenvalues --- 0.07522 0.07584 0.07840 0.07841 0.07878 Eigenvalues --- 0.08104 0.08274 0.08791 0.09602 0.09724 Eigenvalues --- 0.10011 0.11289 0.11919 0.12289 0.12510 Eigenvalues --- 0.17025 0.18904 0.20786 0.23573 0.24166 Eigenvalues --- 0.25310 0.26510 0.26578 0.26839 0.28014 Eigenvalues --- 0.28240 0.28544 0.33373 0.33975 0.33975 Eigenvalues --- 0.34020 0.34020 0.34049 0.34066 0.34066 Eigenvalues --- 0.34094 0.34094 0.34254 0.34254 0.37863 Eigenvalues --- 0.38980 0.41490 0.42901 RFO step: Lambda=-8.73381771D-02 EMin= 3.01777281D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.02660600 RMS(Int)= 0.00385482 Iteration 2 RMS(Cart)= 0.00510338 RMS(Int)= 0.00101407 Iteration 3 RMS(Cart)= 0.00001244 RMS(Int)= 0.00101404 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91753 -0.01581 0.00000 -0.03505 -0.03450 2.88303 R2 2.94860 -0.11614 0.00000 -0.23980 -0.23834 2.71026 R3 2.07373 -0.01015 0.00000 -0.01608 -0.01608 2.05765 R4 2.90665 0.00694 0.00000 0.01740 0.01728 2.92393 R5 2.07171 0.00868 0.00000 0.01371 0.01371 2.08542 R6 2.91128 -0.00051 0.00000 0.00025 -0.00012 2.91116 R7 2.91753 -0.01581 0.00000 -0.03505 -0.03450 2.88303 R8 2.90665 0.00694 0.00000 0.01740 0.01728 2.92393 R9 2.07171 0.00868 0.00000 0.01371 0.01371 2.08542 R10 2.91128 -0.00051 0.00000 0.00025 -0.00012 2.91117 R11 2.07373 -0.01015 0.00000 -0.01608 -0.01608 2.05765 R12 2.07297 0.00709 0.00000 0.01122 0.01122 2.08419 R13 2.94014 -0.00157 0.00000 0.01024 0.00984 2.94998 R14 2.70167 0.00651 0.00000 0.00855 0.00854 2.71021 R15 2.07297 0.00709 0.00000 0.01122 0.01122 2.08419 R16 2.70167 0.00651 0.00000 0.00855 0.00854 2.71021 R17 2.06904 0.00478 0.00000 0.00752 0.00752 2.07656 R18 2.07219 0.00397 0.00000 0.00627 0.00627 2.07845 R19 2.94471 -0.01908 0.00000 -0.03255 -0.03363 2.91108 R20 2.06904 0.00478 0.00000 0.00752 0.00752 2.07655 R21 2.07219 0.00397 0.00000 0.00627 0.00627 2.07845 R22 2.66814 0.02130 0.00000 0.02839 0.02841 2.69654 R23 2.66813 0.02130 0.00000 0.02839 0.02841 2.69654 R24 2.08402 0.00193 0.00000 0.00311 0.00311 2.08713 R25 2.07248 0.00372 0.00000 0.00589 0.00589 2.07837 A1 1.91653 0.01565 0.00000 0.03845 0.03841 1.95494 A2 1.91856 0.01537 0.00000 0.08169 0.07743 1.99599 A3 1.93120 -0.00093 0.00000 0.02678 0.01986 1.95106 A4 1.87270 -0.01150 0.00000 -0.03071 -0.03093 1.84176 A5 1.92573 0.01010 0.00000 0.02287 0.02302 1.94875 A6 1.91094 -0.00352 0.00000 -0.00117 -0.00086 1.91008 A7 1.90621 -0.00016 0.00000 0.01410 0.01428 1.92050 A8 1.92574 0.01140 0.00000 0.01064 0.01091 1.93666 A9 1.92198 -0.00624 0.00000 -0.01570 -0.01622 1.90576 A10 1.87271 -0.01150 0.00000 -0.03071 -0.03094 1.84178 A11 1.92573 0.01010 0.00000 0.02287 0.02302 1.94875 A12 1.91093 -0.00352 0.00000 -0.00117 -0.00085 1.91007 A13 1.90621 -0.00016 0.00000 0.01410 0.01428 1.92050 A14 1.92573 0.01140 0.00000 0.01064 0.01091 1.93665 A15 1.92198 -0.00624 0.00000 -0.01570 -0.01622 1.90576 A16 1.91653 0.01565 0.00000 0.03846 0.03841 1.95494 A17 1.93120 -0.00093 0.00000 0.02678 0.01986 1.95106 A18 1.91857 0.01537 0.00000 0.08168 0.07743 1.99600 A19 1.91195 0.00515 0.00000 0.01455 0.01465 1.92660 A20 1.91942 -0.00807 0.00000 -0.01365 -0.01388 1.90554 A21 1.98602 0.00062 0.00000 -0.00265 -0.00256 1.98345 A22 1.94798 0.00020 0.00000 0.00452 0.00459 1.95257 A23 1.86686 -0.00319 0.00000 -0.00780 -0.00785 1.85902 A24 1.83063 0.00537 0.00000 0.00480 0.00486 1.83549 A25 1.91942 -0.00807 0.00000 -0.01365 -0.01388 1.90554 A26 1.91195 0.00515 0.00000 0.01455 0.01465 1.92660 A27 1.98601 0.00062 0.00000 -0.00265 -0.00256 1.98344 A28 1.94798 0.00020 0.00000 0.00452 0.00459 1.95257 A29 1.83063 0.00537 0.00000 0.00480 0.00486 1.83549 A30 1.86687 -0.00319 0.00000 -0.00780 -0.00785 1.85902 A31 1.90983 0.00176 0.00000 0.00672 0.00673 1.91657 A32 1.90305 0.00234 0.00000 0.00207 0.00202 1.90507 A33 1.91801 -0.00393 0.00000 -0.00367 -0.00386 1.91415 A34 1.85768 -0.00035 0.00000 0.00110 0.00111 1.85879 A35 1.93966 0.00616 0.00000 0.00949 0.00969 1.94935 A36 1.93439 -0.00580 0.00000 -0.01542 -0.01553 1.91886 A37 1.91801 -0.00393 0.00000 -0.00366 -0.00386 1.91415 A38 1.90984 0.00176 0.00000 0.00672 0.00673 1.91657 A39 1.90304 0.00234 0.00000 0.00207 0.00202 1.90506 A40 1.93966 0.00616 0.00000 0.00949 0.00969 1.94935 A41 1.93439 -0.00580 0.00000 -0.01542 -0.01553 1.91886 A42 1.85768 -0.00035 0.00000 0.00110 0.00111 1.85879 A43 1.90174 -0.00360 0.00000 -0.00239 -0.00243 1.89931 A44 1.90174 -0.00360 0.00000 -0.00239 -0.00243 1.89931 A45 1.89214 -0.00304 0.00000 -0.00407 -0.00407 1.88807 A46 1.92791 -0.00110 0.00000 -0.00329 -0.00334 1.92457 A47 1.90246 0.00009 0.00000 -0.00399 -0.00399 1.89847 A48 1.92792 -0.00110 0.00000 -0.00329 -0.00334 1.92457 A49 1.90246 0.00009 0.00000 -0.00399 -0.00399 1.89847 A50 1.91053 0.00499 0.00000 0.01833 0.01833 1.92887 D1 -1.05590 -0.00770 0.00000 -0.01293 -0.01419 -1.07009 D2 -3.13088 -0.00632 0.00000 -0.02446 -0.02541 3.12689 D3 1.03427 -0.00274 0.00000 -0.01881 -0.01942 1.01485 D4 1.07264 0.01135 0.00000 0.09868 0.10002 1.17266 D5 -1.00234 0.01273 0.00000 0.08715 0.08879 -0.91355 D6 -3.12038 0.01631 0.00000 0.09280 0.09479 -3.02559 D7 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D8 2.12104 0.02902 0.00000 0.14533 0.14525 2.26629 D9 -2.12094 -0.02902 0.00000 -0.14534 -0.14526 -2.26620 D10 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00006 D11 -1.08932 -0.00582 0.00000 -0.02673 -0.02652 -1.11584 D12 1.05773 -0.00748 0.00000 -0.02040 -0.02031 1.03742 D13 3.10538 -0.00581 0.00000 -0.02535 -0.02519 3.08019 D14 0.99819 -0.00048 0.00000 -0.00927 -0.00924 0.98895 D15 -3.13795 -0.00213 0.00000 -0.00295 -0.00303 -3.14098 D16 -1.09029 -0.00047 0.00000 -0.00789 -0.00791 -1.09820 D17 3.11318 -0.00111 0.00000 -0.01292 -0.01310 3.10008 D18 -1.02295 -0.00277 0.00000 -0.00660 -0.00689 -1.02984 D19 1.02470 -0.00111 0.00000 -0.01155 -0.01177 1.01293 D20 -1.03521 0.01464 0.00000 0.04442 0.04465 -0.99056 D21 3.11362 0.00836 0.00000 0.03061 0.03066 -3.13890 D22 1.08824 0.00649 0.00000 0.02439 0.02441 1.11264 D23 1.02210 0.00524 0.00000 0.01254 0.01281 1.03491 D24 -1.11226 -0.00103 0.00000 -0.00128 -0.00117 -1.11343 D25 -3.13764 -0.00290 0.00000 -0.00750 -0.00743 3.13811 D26 3.12768 0.00836 0.00000 0.02681 0.02704 -3.12847 D27 0.99332 0.00208 0.00000 0.01300 0.01305 1.00637 D28 -1.03206 0.00021 0.00000 0.00678 0.00679 -1.02527 D29 1.05584 0.00770 0.00000 0.01293 0.01419 1.07004 D30 -1.07271 -0.01135 0.00000 -0.09868 -0.10001 -1.17272 D31 3.13083 0.00632 0.00000 0.02446 0.02542 -3.12694 D32 1.00228 -0.01273 0.00000 -0.08715 -0.08879 0.91349 D33 -1.03432 0.00274 0.00000 0.01881 0.01942 -1.01490 D34 3.12032 -0.01631 0.00000 -0.09280 -0.09479 3.02553 D35 -1.05772 0.00748 0.00000 0.02040 0.02031 -1.03741 D36 1.08933 0.00582 0.00000 0.02673 0.02652 1.11585 D37 -3.10537 0.00581 0.00000 0.02535 0.02519 -3.08018 D38 3.13794 0.00214 0.00000 0.00295 0.00303 3.14097 D39 -0.99819 0.00048 0.00000 0.00927 0.00924 -0.98895 D40 1.09029 0.00047 0.00000 0.00789 0.00791 1.09820 D41 1.02295 0.00277 0.00000 0.00660 0.00689 1.02984 D42 -3.11318 0.00111 0.00000 0.01293 0.01310 -3.10008 D43 -1.02469 0.00111 0.00000 0.01155 0.01177 -1.01292 D44 -3.11365 -0.00836 0.00000 -0.03061 -0.03066 3.13888 D45 -1.08827 -0.00649 0.00000 -0.02439 -0.02441 -1.11267 D46 1.03518 -0.01464 0.00000 -0.04443 -0.04465 0.99053 D47 1.11222 0.00103 0.00000 0.00128 0.00117 1.11340 D48 3.13760 0.00290 0.00000 0.00750 0.00743 -3.13815 D49 -1.02213 -0.00524 0.00000 -0.01254 -0.01281 -1.03494 D50 -0.99335 -0.00208 0.00000 -0.01300 -0.01305 -1.00640 D51 1.03203 -0.00021 0.00000 -0.00678 -0.00679 1.02524 D52 -3.12770 -0.00836 0.00000 -0.02681 -0.02704 3.12845 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12574 -0.00109 0.00000 -0.01207 -0.01202 -2.13776 D55 2.14211 -0.00046 0.00000 -0.00778 -0.00774 2.13437 D56 2.12574 0.00109 0.00000 0.01207 0.01202 2.13776 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D58 -2.01534 0.00063 0.00000 0.00430 0.00428 -2.01106 D59 -2.14212 0.00046 0.00000 0.00778 0.00774 -2.13437 D60 2.01532 -0.00063 0.00000 -0.00430 -0.00428 2.01105 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D62 -1.89210 0.00553 0.00000 0.01430 0.01445 -1.87765 D63 2.27724 0.00089 0.00000 0.00310 0.00312 2.28036 D64 0.20633 -0.00048 0.00000 -0.00079 -0.00082 0.20551 D65 1.89211 -0.00553 0.00000 -0.01430 -0.01445 1.87766 D66 -0.20632 0.00048 0.00000 0.00079 0.00082 -0.20550 D67 -2.27723 -0.00089 0.00000 -0.00310 -0.00312 -2.28035 D68 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D69 2.11660 0.00363 0.00000 0.01223 0.01230 2.12890 D70 -2.10459 0.00340 0.00000 0.00977 0.00981 -2.09479 D71 -2.11654 -0.00363 0.00000 -0.01223 -0.01230 -2.12885 D72 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D73 2.06202 -0.00023 0.00000 -0.00247 -0.00250 2.05953 D74 2.10465 -0.00340 0.00000 -0.00977 -0.00981 2.09484 D75 -2.06196 0.00023 0.00000 0.00246 0.00249 -2.05946 D76 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D77 0.34533 -0.00209 0.00000 -0.00283 -0.00289 0.34245 D78 -1.76933 0.00187 0.00000 0.00585 0.00582 -1.76351 D79 2.41406 -0.00367 0.00000 -0.01219 -0.01219 2.40187 D80 -0.34534 0.00209 0.00000 0.00283 0.00289 -0.34245 D81 1.76932 -0.00187 0.00000 -0.00585 -0.00582 1.76350 D82 -2.41406 0.00367 0.00000 0.01219 0.01219 -2.40187 Item Value Threshold Converged? Maximum Force 0.116141 0.000450 NO RMS Force 0.012006 0.000300 NO Maximum Displacement 0.135969 0.001800 NO RMS Displacement 0.028954 0.001200 NO Predicted change in Energy=-4.803897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958807 -0.717112 -0.659376 2 6 0 -0.717994 -1.288857 0.019631 3 6 0 -0.717994 1.288857 0.019591 4 6 0 -1.958819 0.717094 -0.659373 5 1 0 -2.154444 -1.121259 -1.651349 6 1 0 -2.154517 1.121244 -1.651332 7 6 0 0.481931 -0.780545 -0.814557 8 1 0 0.440459 -1.191472 -1.837212 9 6 0 0.481929 0.780517 -0.814584 10 1 0 0.440462 1.191408 -1.837252 11 1 0 -0.731174 2.392292 0.029522 12 1 0 -0.731180 -2.392291 0.029596 13 6 0 -0.641302 0.770262 1.468172 14 1 0 0.252228 1.176370 1.962323 15 1 0 -1.507872 1.145422 2.032112 16 6 0 -0.641322 -0.770217 1.468195 17 1 0 0.252182 -1.176333 1.962387 18 1 0 -1.507919 -1.145336 2.032119 19 8 0 1.757037 1.155726 -0.275885 20 8 0 1.757044 -1.155732 -0.275857 21 6 0 2.377743 0.000004 0.285557 22 1 0 2.263724 0.000020 1.384116 23 1 0 3.442099 0.000003 0.008502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525634 0.000000 3 C 2.454491 2.577714 0.000000 4 C 1.434206 2.454492 1.525632 0.000000 5 H 1.088862 2.209898 3.265592 2.098053 0.000000 6 H 2.098054 3.265624 2.209905 1.088861 2.242502 7 C 2.446489 1.547279 2.533387 2.867798 2.786894 8 H 2.714552 2.190745 3.307834 3.284276 2.602498 9 C 2.867782 2.533384 1.547279 2.446500 3.356693 10 H 3.284255 3.307831 2.190749 2.714575 3.480880 11 H 3.413217 3.681185 1.103558 2.188144 4.146813 12 H 2.188145 1.103558 3.681186 3.413217 2.542987 13 C 2.911110 2.518754 1.540523 2.503023 3.949539 14 H 3.917557 3.285229 2.174440 3.460196 4.912209 15 H 3.304010 3.255718 2.166730 2.762410 4.373075 16 C 2.503028 1.540521 2.518754 2.911089 3.484871 17 H 3.460202 2.174444 3.285249 3.917552 4.342116 18 H 2.762394 2.166724 3.255695 3.303950 3.739855 19 O 4.178766 3.491288 2.496159 3.761256 4.730354 20 O 3.761253 2.496167 3.491292 4.178780 4.146433 21 C 4.495867 3.363847 3.363847 4.495874 5.054657 22 H 4.745514 3.523303 3.523304 4.745515 5.476452 23 H 5.489089 4.355187 4.355185 5.489097 5.944209 6 7 8 9 10 6 H 0.000000 7 C 3.356762 0.000000 8 H 3.480964 1.102907 0.000000 9 C 2.786950 1.561061 2.221763 0.000000 10 H 2.602576 2.221761 2.382880 1.102906 0.000000 11 H 2.542979 3.500141 4.207230 2.186768 2.509920 12 H 4.146847 2.186769 2.509916 3.500140 4.207228 13 C 3.484869 2.979515 3.993015 2.544155 3.503342 14 H 4.342115 3.404900 4.480912 2.814369 3.804264 15 H 3.739852 3.971421 4.922269 3.492297 4.332446 16 C 3.949536 2.544163 3.503345 2.979521 3.993020 17 H 4.912232 2.814401 3.804291 3.404939 4.480949 18 H 4.373018 3.492298 4.332440 3.971413 4.922255 19 O 4.146481 2.380170 3.111344 1.434182 2.042673 20 O 4.730419 1.434182 2.042670 2.380169 3.111336 21 C 5.054711 2.326717 3.111082 2.326719 3.111081 22 H 5.476490 2.935683 3.888561 2.935686 3.888561 23 H 5.944270 3.170059 3.719693 3.170059 3.719688 11 12 13 14 15 11 H 0.000000 12 H 4.784583 0.000000 13 C 2.169970 3.475532 0.000000 14 H 2.486215 4.175868 1.098866 0.000000 15 H 2.483608 4.138688 1.099871 1.761755 0.000000 16 C 3.475531 2.169970 1.540479 2.198135 2.176829 17 H 4.175887 2.486210 2.198134 2.352703 2.914308 18 H 4.138663 2.483611 2.176827 2.914328 2.290758 19 O 2.795276 4.344303 2.990376 2.697119 3.998323 20 O 4.344302 2.795289 3.535980 3.565476 4.613210 21 C 3.931153 3.931157 3.332643 2.951812 4.411399 22 H 4.065379 4.065381 3.006579 2.400883 3.994594 23 H 4.810373 4.810381 4.404327 3.921292 5.468929 16 17 18 19 20 16 C 0.000000 17 H 1.098865 0.000000 18 H 1.099871 1.761755 0.000000 19 O 3.535987 3.565522 4.613211 0.000000 20 O 2.990402 2.697179 3.998356 2.311458 0.000000 21 C 3.332661 2.951870 4.411423 1.426950 1.426947 22 H 3.006597 2.400938 3.994627 2.085184 2.085186 23 H 4.404346 3.921352 5.468959 2.063008 2.063006 21 22 23 21 C 0.000000 22 H 1.104460 0.000000 23 H 1.099824 1.811320 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 2.034277 0.717113 -0.675654 2 6 0 0.799221 1.288858 0.013768 3 6 0 0.799223 -1.288856 0.013734 4 6 0 2.034291 -0.717092 -0.675647 5 1 0 2.221560 1.121258 -1.669239 6 1 0 2.221637 -1.121244 -1.669217 7 6 0 -0.407680 0.780543 -0.810294 8 1 0 -0.374815 1.191468 -1.833262 9 6 0 -0.407676 -0.780519 -0.810316 10 1 0 -0.374814 -1.191413 -1.833296 11 1 0 0.812488 -2.392290 0.023557 12 1 0 0.812488 2.392293 0.023619 13 6 0 0.734722 -0.770257 1.462908 14 1 0 -0.154619 -1.176365 1.964560 15 1 0 1.606006 -1.145414 2.019537 16 6 0 0.734740 0.770222 1.462928 17 1 0 -0.154575 1.176338 1.964619 18 1 0 1.606051 1.145343 2.019539 19 8 0 -1.678207 -1.155728 -0.260907 20 8 0 -1.678216 1.155730 -0.260885 21 6 0 -2.294168 -0.000006 0.305735 22 1 0 -2.170910 -0.000019 1.403296 23 1 0 -3.360817 -0.000007 0.037645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9601006 1.1767623 1.0892764 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 389.1624289134 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000002 -0.002692 0.000000 Ang= -0.31 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) = -0.484246342939E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9987 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 0.044176928 0.085813736 -0.025591193 2 6 -0.020521441 -0.010735687 0.014408881 3 6 -0.020522001 0.010735485 0.014411600 4 6 0.044175751 -0.085813060 -0.025596113 5 1 -0.025463911 -0.016115256 0.013557054 6 1 -0.025461487 0.016114377 0.013557871 7 6 -0.005144181 0.006611653 -0.004376043 8 1 0.004654505 -0.004070755 -0.001714647 9 6 -0.005144202 -0.006611771 -0.004375539 10 1 0.004654172 0.004070932 -0.001714769 11 1 0.000352378 0.004602592 -0.000628545 12 1 0.000352597 -0.004602372 -0.000628298 13 6 0.000253869 -0.001946475 -0.000612083 14 1 0.002682649 0.000121972 0.001260072 15 1 -0.002123634 0.001555366 0.001992156 16 6 0.000253454 0.001947022 -0.000612495 17 1 0.002682913 -0.000122190 0.001259857 18 1 -0.002123847 -0.001555386 0.001992731 19 8 -0.002560954 0.007034121 -0.002862930 20 8 -0.002561393 -0.007035269 -0.002862473 21 6 0.012232997 0.000001150 0.015301304 22 1 -0.004239119 -0.000000150 -0.000978634 23 1 -0.000606044 -0.000000036 -0.005187763 ------------------------------------------------------------------- Cartesian Forces: Max 0.085813736 RMS 0.018852422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053104324 RMS 0.006430508 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.81D-02 DEPred=-4.80D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 5.0454D-01 1.3429D+00 Trust test= 1.00D+00 RLast= 4.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00564 0.00660 0.01457 0.01575 Eigenvalues --- 0.01899 0.02324 0.02855 0.03118 0.03563 Eigenvalues --- 0.04183 0.04352 0.04393 0.04861 0.04943 Eigenvalues --- 0.05186 0.05235 0.05498 0.06582 0.06870 Eigenvalues --- 0.07574 0.07593 0.07796 0.07836 0.07941 Eigenvalues --- 0.08105 0.08732 0.09057 0.09919 0.09936 Eigenvalues --- 0.10001 0.11865 0.11895 0.12244 0.12608 Eigenvalues --- 0.17035 0.18953 0.20755 0.23798 0.23966 Eigenvalues --- 0.25216 0.26464 0.26663 0.26981 0.28246 Eigenvalues --- 0.28398 0.30008 0.33398 0.33952 0.33975 Eigenvalues --- 0.34020 0.34027 0.34046 0.34066 0.34077 Eigenvalues --- 0.34094 0.34240 0.34254 0.34784 0.37913 Eigenvalues --- 0.38890 0.41708 0.42908 RFO step: Lambda=-1.80496774D-02 EMin= 2.97551786D-03 Quartic linear search produced a step of 0.87560. Iteration 1 RMS(Cart)= 0.03811477 RMS(Int)= 0.02440356 Iteration 2 RMS(Cart)= 0.02089382 RMS(Int)= 0.00547917 Iteration 3 RMS(Cart)= 0.00102286 RMS(Int)= 0.00536559 Iteration 4 RMS(Cart)= 0.00000282 RMS(Int)= 0.00536558 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00536558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88303 -0.00364 -0.03021 0.02296 -0.00460 2.87843 R2 2.71026 -0.05310 -0.20869 0.03049 -0.17178 2.53847 R3 2.05765 -0.00179 -0.01408 0.01591 0.00183 2.05948 R4 2.92393 0.00417 0.01513 0.00272 0.01689 2.94082 R5 2.08542 0.00459 0.01200 0.00136 0.01336 2.09879 R6 2.91116 0.00077 -0.00010 0.00908 0.00778 2.91894 R7 2.88303 -0.00364 -0.03021 0.02296 -0.00460 2.87842 R8 2.92393 0.00417 0.01513 0.00272 0.01689 2.94082 R9 2.08542 0.00459 0.01201 0.00136 0.01337 2.09879 R10 2.91117 0.00077 -0.00010 0.00908 0.00777 2.91894 R11 2.05765 -0.00179 -0.01408 0.01591 0.00183 2.05948 R12 2.08419 0.00293 0.00983 -0.00290 0.00693 2.09112 R13 2.94998 0.00147 0.00861 0.01224 0.01839 2.96837 R14 2.71021 0.00166 0.00748 -0.00590 0.00170 2.71191 R15 2.08419 0.00293 0.00983 -0.00290 0.00693 2.09112 R16 2.71021 0.00166 0.00748 -0.00590 0.00170 2.71191 R17 2.07656 0.00279 0.00658 0.00204 0.00862 2.08518 R18 2.07845 0.00323 0.00549 0.00612 0.01161 2.09006 R19 2.91108 -0.00549 -0.02945 0.03549 0.00254 2.91363 R20 2.07655 0.00279 0.00658 0.00204 0.00862 2.08518 R21 2.07845 0.00323 0.00549 0.00612 0.01161 2.09007 R22 2.69654 0.00907 0.02487 -0.00588 0.01862 2.71517 R23 2.69654 0.00907 0.02487 -0.00588 0.01862 2.71516 R24 2.08713 -0.00054 0.00272 -0.00746 -0.00474 2.08239 R25 2.07837 0.00072 0.00516 -0.00552 -0.00036 2.07800 A1 1.95494 0.00803 0.03363 0.00958 0.04139 1.99632 A2 1.99599 0.00694 0.06780 0.03420 0.06964 2.06562 A3 1.95106 0.00387 0.01739 0.13691 0.12231 2.07337 A4 1.84176 -0.00741 -0.02709 -0.01290 -0.03934 1.80242 A5 1.94875 0.00566 0.02016 0.01855 0.03780 1.98655 A6 1.91008 0.00009 -0.00075 0.00247 0.00239 1.91247 A7 1.92050 0.00193 0.01251 0.01392 0.02620 1.94670 A8 1.93666 0.00381 0.00956 -0.02640 -0.01654 1.92011 A9 1.90576 -0.00397 -0.01420 0.00353 -0.01168 1.89408 A10 1.84178 -0.00741 -0.02709 -0.01290 -0.03935 1.80242 A11 1.94875 0.00566 0.02016 0.01855 0.03780 1.98656 A12 1.91007 0.00009 -0.00075 0.00247 0.00240 1.91247 A13 1.92050 0.00193 0.01251 0.01392 0.02620 1.94669 A14 1.93665 0.00381 0.00956 -0.02640 -0.01654 1.92010 A15 1.90576 -0.00397 -0.01420 0.00353 -0.01168 1.89408 A16 1.95494 0.00803 0.03363 0.00958 0.04139 1.99633 A17 1.95106 0.00387 0.01739 0.13691 0.12231 2.07337 A18 1.99600 0.00694 0.06779 0.03419 0.06963 2.06563 A19 1.92660 0.00273 0.01283 0.00197 0.01486 1.94146 A20 1.90554 -0.00310 -0.01216 0.01537 0.00257 1.90811 A21 1.98345 -0.00047 -0.00224 -0.01302 -0.01533 1.96812 A22 1.95257 0.00061 0.00402 0.00925 0.01354 1.96611 A23 1.85902 -0.00173 -0.00687 -0.00989 -0.01688 1.84214 A24 1.83549 0.00198 0.00425 -0.00437 0.00004 1.83552 A25 1.90554 -0.00310 -0.01215 0.01537 0.00257 1.90811 A26 1.92660 0.00273 0.01283 0.00197 0.01486 1.94146 A27 1.98344 -0.00047 -0.00224 -0.01302 -0.01533 1.96811 A28 1.95257 0.00061 0.00402 0.00925 0.01354 1.96611 A29 1.83549 0.00198 0.00425 -0.00437 0.00004 1.83552 A30 1.85902 -0.00173 -0.00687 -0.00989 -0.01688 1.84214 A31 1.91657 0.00058 0.00590 -0.01028 -0.00431 1.91226 A32 1.90507 0.00061 0.00177 -0.00533 -0.00351 1.90156 A33 1.91415 -0.00145 -0.00338 0.01045 0.00655 1.92070 A34 1.85879 -0.00021 0.00097 -0.00523 -0.00432 1.85447 A35 1.94935 0.00325 0.00848 -0.00155 0.00713 1.95648 A36 1.91886 -0.00278 -0.01360 0.01132 -0.00217 1.91668 A37 1.91415 -0.00145 -0.00338 0.01045 0.00655 1.92071 A38 1.91657 0.00058 0.00589 -0.01028 -0.00431 1.91227 A39 1.90506 0.00061 0.00177 -0.00533 -0.00351 1.90155 A40 1.94935 0.00325 0.00848 -0.00155 0.00713 1.95648 A41 1.91886 -0.00278 -0.01360 0.01132 -0.00218 1.91668 A42 1.85879 -0.00021 0.00097 -0.00523 -0.00432 1.85447 A43 1.89931 -0.00129 -0.00213 0.00369 0.00168 1.90099 A44 1.89931 -0.00129 -0.00213 0.00369 0.00168 1.90099 A45 1.88807 -0.00126 -0.00357 -0.00266 -0.00670 1.88136 A46 1.92457 -0.00092 -0.00293 -0.00277 -0.00579 1.91877 A47 1.89847 -0.00086 -0.00349 -0.00974 -0.01320 1.88527 A48 1.92457 -0.00092 -0.00293 -0.00277 -0.00579 1.91878 A49 1.89847 -0.00086 -0.00349 -0.00974 -0.01320 1.88527 A50 1.92887 0.00471 0.01605 0.02685 0.04293 1.97180 D1 -1.07009 -0.00396 -0.01242 0.01578 0.00018 -1.06990 D2 3.12689 -0.00483 -0.02225 -0.00318 -0.02709 3.09980 D3 1.01485 -0.00357 -0.01700 -0.02135 -0.03923 0.97562 D4 1.17266 0.01479 0.08758 0.24673 0.33571 1.50837 D5 -0.91355 0.01392 0.07775 0.22777 0.30844 -0.60511 D6 -3.02559 0.01518 0.08300 0.20959 0.29630 -2.72929 D7 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 2.26629 0.01978 0.12718 0.17309 0.30935 2.57564 D9 -2.26620 -0.01979 -0.12719 -0.17311 -0.30938 -2.57558 D10 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D11 -1.11584 -0.00413 -0.02322 -0.03540 -0.05686 -1.17270 D12 1.03742 -0.00365 -0.01778 -0.01212 -0.02779 1.00963 D13 3.08019 -0.00354 -0.02206 -0.01531 -0.03538 3.04481 D14 0.98895 -0.00069 -0.00809 -0.01337 -0.02137 0.96758 D15 -3.14098 -0.00021 -0.00265 0.00991 0.00770 -3.13328 D16 -1.09820 -0.00010 -0.00693 0.00672 0.00010 -1.09810 D17 3.10008 -0.00189 -0.01147 -0.01696 -0.02973 3.07035 D18 -1.02984 -0.00141 -0.00603 0.00631 -0.00066 -1.03051 D19 1.01293 -0.00130 -0.01031 0.00312 -0.00826 1.00467 D20 -0.99056 0.00913 0.03909 0.02045 0.05847 -0.93209 D21 -3.13890 0.00564 0.02685 0.02226 0.04803 -3.09087 D22 1.11264 0.00521 0.02137 0.03745 0.05763 1.17027 D23 1.03491 0.00237 0.01122 -0.00909 0.00316 1.03807 D24 -1.11343 -0.00112 -0.00103 -0.00728 -0.00727 -1.12071 D25 3.13811 -0.00154 -0.00650 0.00790 0.00232 3.14044 D26 -3.12847 0.00461 0.02367 -0.00633 0.01758 -3.11088 D27 1.00637 0.00112 0.01143 -0.00452 0.00715 1.01352 D28 -1.02527 0.00069 0.00595 0.01066 0.01675 -1.00852 D29 1.07004 0.00396 0.01243 -0.01576 -0.00016 1.06987 D30 -1.17272 -0.01479 -0.08757 -0.24671 -0.33569 -1.50842 D31 -3.12694 0.00483 0.02226 0.00319 0.02710 -3.09983 D32 0.91349 -0.01392 -0.07774 -0.22775 -0.30843 0.60506 D33 -1.01490 0.00357 0.01701 0.02137 0.03925 -0.97565 D34 3.02553 -0.01517 -0.08299 -0.20958 -0.29628 2.72925 D35 -1.03741 0.00365 0.01778 0.01212 0.02779 -1.00962 D36 1.11585 0.00413 0.02322 0.03540 0.05686 1.17271 D37 -3.08018 0.00354 0.02206 0.01531 0.03538 -3.04480 D38 3.14097 0.00021 0.00265 -0.00991 -0.00769 3.13328 D39 -0.98895 0.00069 0.00809 0.01337 0.02138 -0.96758 D40 1.09820 0.00010 0.00693 -0.00672 -0.00010 1.09810 D41 1.02984 0.00141 0.00603 -0.00631 0.00067 1.03051 D42 -3.10008 0.00189 0.01147 0.01696 0.02974 -3.07034 D43 -1.01292 0.00130 0.01031 -0.00312 0.00826 -1.00466 D44 3.13888 -0.00564 -0.02685 -0.02226 -0.04804 3.09084 D45 -1.11267 -0.00521 -0.02137 -0.03745 -0.05763 -1.17030 D46 0.99053 -0.00913 -0.03910 -0.02045 -0.05847 0.93207 D47 1.11340 0.00112 0.00103 0.00729 0.00727 1.12067 D48 -3.13815 0.00154 0.00651 -0.00790 -0.00232 -3.14047 D49 -1.03494 -0.00237 -0.01122 0.00910 -0.00316 -1.03810 D50 -1.00640 -0.00112 -0.01143 0.00452 -0.00715 -1.01355 D51 1.02524 -0.00069 -0.00595 -0.01066 -0.01674 1.00849 D52 3.12845 -0.00461 -0.02367 0.00633 -0.01758 3.11087 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.13776 -0.00170 -0.01053 -0.01940 -0.03019 -2.16795 D55 2.13437 -0.00109 -0.00678 -0.00972 -0.01680 2.11757 D56 2.13776 0.00170 0.01053 0.01940 0.03019 2.16795 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.01106 0.00062 0.00375 0.00968 0.01338 -1.99767 D59 -2.13437 0.00109 0.00678 0.00972 0.01680 -2.11757 D60 2.01105 -0.00062 -0.00374 -0.00967 -0.01338 1.99766 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D62 -1.87765 0.00269 0.01266 -0.00249 0.01071 -1.86694 D63 2.28036 0.00076 0.00273 0.01001 0.01296 2.29332 D64 0.20551 -0.00008 -0.00072 0.00623 0.00542 0.21093 D65 1.87766 -0.00269 -0.01266 0.00249 -0.01071 1.86695 D66 -0.20550 0.00008 0.00072 -0.00623 -0.00543 -0.21092 D67 -2.28035 -0.00076 -0.00273 -0.01001 -0.01296 -2.29331 D68 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D69 2.12890 0.00191 0.01077 -0.00684 0.00394 2.13284 D70 -2.09479 0.00188 0.00859 -0.00702 0.00159 -2.09320 D71 -2.12885 -0.00191 -0.01077 0.00683 -0.00394 -2.13279 D72 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D73 2.05953 -0.00003 -0.00219 -0.00018 -0.00235 2.05718 D74 2.09484 -0.00188 -0.00859 0.00701 -0.00160 2.09325 D75 -2.05946 0.00003 0.00218 0.00018 0.00235 -2.05712 D76 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D77 0.34245 -0.00064 -0.00253 0.01042 0.00760 0.35004 D78 -1.76351 0.00183 0.00509 0.01714 0.02217 -1.74134 D79 2.40187 -0.00285 -0.01067 -0.00806 -0.01873 2.38314 D80 -0.34245 0.00064 0.00253 -0.01042 -0.00759 -0.35005 D81 1.76350 -0.00183 -0.00509 -0.01714 -0.02217 1.74133 D82 -2.40187 0.00285 0.01067 0.00806 0.01873 -2.38314 Item Value Threshold Converged? Maximum Force 0.053104 0.000450 NO RMS Force 0.006431 0.000300 NO Maximum Displacement 0.342490 0.001800 NO RMS Displacement 0.056122 0.001200 NO Predicted change in Energy=-4.844301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902050 -0.671660 -0.710447 2 6 0 -0.707494 -1.300430 -0.004887 3 6 0 -0.707494 1.300432 -0.004924 4 6 0 -1.902056 0.671641 -0.710452 5 1 0 -2.335682 -1.196620 -1.561393 6 1 0 -2.335725 1.196592 -1.561385 7 6 0 0.506858 -0.785410 -0.830666 8 1 0 0.506823 -1.211563 -1.851890 9 6 0 0.506857 0.785385 -0.830690 10 1 0 0.506825 1.211506 -1.851926 11 1 0 -0.738100 2.410203 0.026262 12 1 0 -0.738104 -2.410200 0.026334 13 6 0 -0.624443 0.770935 1.443744 14 1 0 0.270443 1.186029 1.938142 15 1 0 -1.494959 1.145927 2.013702 16 6 0 -0.624461 -0.770889 1.443765 17 1 0 0.270402 -1.185989 1.938202 18 1 0 -1.495002 -1.145843 2.013710 19 8 0 1.767670 1.160877 -0.257270 20 8 0 1.767676 -1.160882 -0.257244 21 6 0 2.375683 0.000004 0.331885 22 1 0 2.208294 0.000018 1.421051 23 1 0 3.441533 0.000003 0.061419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523198 0.000000 3 C 2.411198 2.600863 0.000000 4 C 1.343301 2.411197 1.523196 0.000000 5 H 1.089830 2.254880 3.362865 2.098221 0.000000 6 H 2.098222 3.362878 2.254882 1.089830 2.393212 7 C 2.414587 1.556216 2.550929 2.817857 2.963628 8 H 2.719753 2.212212 3.346038 3.263746 2.857349 9 C 2.817848 2.550926 1.556217 2.414592 3.541511 10 H 3.263735 3.346034 2.212215 2.719765 3.736753 11 H 3.375707 3.710890 1.110630 2.218138 4.252304 12 H 2.218138 1.110630 3.710890 3.375705 2.558497 13 C 2.890310 2.529028 1.544637 2.506534 3.978751 14 H 3.896891 3.303665 2.178292 3.464015 4.971484 15 H 3.300050 3.267946 2.172286 2.794940 4.356105 16 C 2.506533 1.544636 2.529025 2.890294 3.484322 17 H 3.464018 2.178295 3.303681 3.896887 4.363364 18 H 2.794918 2.172280 3.267922 3.300000 3.672967 19 O 4.126791 3.499738 2.491905 3.729828 4.908770 20 O 3.729828 2.491911 3.499743 4.126799 4.305766 21 C 4.453828 3.363112 3.363113 4.453831 5.216643 22 H 4.678606 3.496610 3.496613 4.678606 5.565486 23 H 5.440660 4.348557 4.348556 5.440664 6.118957 6 7 8 9 10 6 H 0.000000 7 C 3.541548 0.000000 8 H 3.736801 1.106573 0.000000 9 C 2.963660 1.570795 2.242911 0.000000 10 H 2.857399 2.242910 2.423069 1.106572 0.000000 11 H 2.558492 3.534995 4.265498 2.219080 2.552313 12 H 4.252316 2.219081 2.552312 3.534994 4.265496 13 C 3.484318 2.979093 4.008898 2.540295 3.512166 14 H 4.363361 3.407164 4.490954 2.807639 3.797518 15 H 3.672970 3.978413 4.950524 3.496830 4.353679 16 C 3.978736 2.540302 3.512170 2.979096 4.008900 17 H 4.971489 2.807669 3.797544 3.407196 4.490985 18 H 4.356045 3.496832 4.353675 3.978403 4.950510 19 O 4.305792 2.388820 3.124263 1.435080 2.033524 20 O 4.908805 1.435080 2.033522 2.388820 3.124256 21 C 5.216671 2.336858 3.119200 2.336860 3.119198 22 H 5.565503 2.929507 3.882663 2.929509 3.882663 23 H 6.118989 3.166229 3.706908 3.166229 3.706904 11 12 13 14 15 11 H 0.000000 12 H 4.820403 0.000000 13 C 2.170109 3.484479 0.000000 14 H 2.484160 4.195837 1.103429 0.000000 15 H 2.474096 4.143489 1.106015 1.767474 0.000000 16 C 3.484477 2.170108 1.541824 2.207893 2.181004 17 H 4.195854 2.484153 2.207892 2.372018 2.925753 18 H 4.143467 2.474098 2.181002 2.925771 2.291770 19 O 2.814265 4.371719 2.961032 2.657472 3.975209 20 O 4.371720 2.814275 3.513903 3.545338 4.596015 21 C 3.949444 3.949445 3.291097 2.901508 4.373044 22 H 4.054093 4.054090 2.935853 2.330080 3.921534 23 H 4.824897 4.824902 4.363178 3.870989 5.430792 16 17 18 19 20 16 C 0.000000 17 H 1.103428 0.000000 18 H 1.106015 1.767474 0.000000 19 O 3.513905 3.545375 4.596013 0.000000 20 O 2.961054 2.657525 3.975239 2.321759 0.000000 21 C 3.291111 2.901558 4.373065 1.436805 1.436803 22 H 2.935867 2.330125 3.921562 2.087703 2.087704 23 H 4.363194 3.871041 5.430818 2.061797 2.061795 21 22 23 21 C 0.000000 22 H 1.101953 0.000000 23 H 1.099631 1.835613 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 2.009135 0.671662 -0.669224 2 6 0 0.803395 1.300432 0.017049 3 6 0 0.803397 -1.300431 0.017012 4 6 0 2.009142 -0.671640 -0.669229 5 1 0 2.456385 1.196622 -1.513092 6 1 0 2.456430 -1.196590 -1.513084 7 6 0 -0.397530 0.785411 -0.828138 8 1 0 -0.381084 1.211564 -1.849229 9 6 0 -0.397527 -0.785384 -0.828162 10 1 0 -0.381085 -1.211505 -1.849265 11 1 0 0.833498 -2.410202 0.048685 12 1 0 0.833499 2.410201 0.048757 13 6 0 0.697078 -0.770934 1.464158 14 1 0 -0.205638 -1.186028 1.944112 15 1 0 1.558322 -1.145925 2.048032 16 6 0 0.697094 0.770890 1.464180 17 1 0 -0.205599 1.185990 1.944172 18 1 0 1.558364 1.145844 2.048040 19 8 0 -1.667392 -1.160877 -0.275076 20 8 0 -1.667399 1.160882 -0.275051 21 6 0 -2.284794 -0.000005 0.304232 22 1 0 -2.134930 -0.000018 1.395947 23 1 0 -3.346161 -0.000004 0.016673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9567734 1.1870077 1.0968782 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 389.2557231990 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000001 0.006737 0.000000 Ang= -0.77 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) = -0.901580840952E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9976 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 0.021784017 -0.001906375 -0.020598395 2 6 -0.008491762 -0.004875334 0.007741451 3 6 -0.008491826 0.004875209 0.007742703 4 6 0.021782083 0.001906804 -0.020599863 5 1 -0.012746320 -0.009185048 0.015024777 6 1 -0.012744653 0.009184699 0.015024290 7 6 -0.003861321 0.005234709 -0.001519565 8 1 0.002341765 -0.001721934 0.000670248 9 6 -0.003861144 -0.005234584 -0.001519292 10 1 0.002341644 0.001722163 0.000670180 11 1 -0.000015353 -0.001240094 -0.003376821 12 1 -0.000015055 0.001239981 -0.003376924 13 6 -0.002030433 -0.000751116 0.000456315 14 1 0.000777952 -0.001351622 0.000010525 15 1 0.000340854 0.000274773 0.000321953 16 6 -0.002030773 0.000751207 0.000456582 17 1 0.000778163 0.001351545 0.000010202 18 1 0.000341011 -0.000274857 0.000322331 19 8 0.000657020 0.000191954 -0.000208545 20 8 0.000656691 -0.000192459 -0.000208188 21 6 0.005436129 0.000000503 0.006730695 22 1 -0.002281018 -0.000000108 -0.001057139 23 1 -0.000667673 -0.000000016 -0.002717519 ------------------------------------------------------------------- Cartesian Forces: Max 0.021784017 RMS 0.006915477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011802516 RMS 0.002630148 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.17D-02 DEPred=-4.84D-02 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.56D-01 DXNew= 8.4853D-01 2.8669D+00 Trust test= 8.61D-01 RLast= 9.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00459 0.00634 0.01248 0.01337 Eigenvalues --- 0.01582 0.01891 0.02819 0.03116 0.03559 Eigenvalues --- 0.04079 0.04309 0.04377 0.04926 0.04928 Eigenvalues --- 0.05107 0.05154 0.05517 0.06711 0.07080 Eigenvalues --- 0.07644 0.07754 0.07890 0.07921 0.08134 Eigenvalues --- 0.08213 0.08681 0.09914 0.09973 0.10207 Eigenvalues --- 0.11729 0.11789 0.11974 0.12218 0.13659 Eigenvalues --- 0.16907 0.19019 0.20745 0.23810 0.25025 Eigenvalues --- 0.25112 0.26209 0.26593 0.28226 0.28306 Eigenvalues --- 0.28560 0.32718 0.33522 0.33924 0.33975 Eigenvalues --- 0.34020 0.34024 0.34049 0.34066 0.34094 Eigenvalues --- 0.34150 0.34233 0.34254 0.35411 0.37916 Eigenvalues --- 0.38943 0.41489 0.42894 RFO step: Lambda=-1.98752081D-02 EMin= 2.91626544D-03 Quartic linear search produced a step of 0.63964. Iteration 1 RMS(Cart)= 0.04510261 RMS(Int)= 0.03997901 Iteration 2 RMS(Cart)= 0.03177597 RMS(Int)= 0.00869075 Iteration 3 RMS(Cart)= 0.00232057 RMS(Int)= 0.00831693 Iteration 4 RMS(Cart)= 0.00001114 RMS(Int)= 0.00831692 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00831692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 -0.00421 -0.00294 -0.01821 -0.01737 2.86106 R2 2.53847 0.01180 -0.10988 0.18247 0.08179 2.62026 R3 2.05948 -0.00224 0.00117 -0.00947 -0.00830 2.05118 R4 2.94082 0.00152 0.01080 -0.00525 0.00356 2.94438 R5 2.09879 -0.00133 0.00855 -0.01510 -0.00655 2.09224 R6 2.91894 0.00020 0.00497 -0.00166 0.00213 2.92106 R7 2.87842 -0.00421 -0.00294 -0.01821 -0.01737 2.86106 R8 2.94082 0.00152 0.01080 -0.00525 0.00356 2.94439 R9 2.09879 -0.00133 0.00855 -0.01510 -0.00655 2.09224 R10 2.91894 0.00020 0.00497 -0.00166 0.00212 2.92107 R11 2.05948 -0.00224 0.00117 -0.00947 -0.00830 2.05118 R12 2.09112 0.00004 0.00443 -0.00508 -0.00065 2.09047 R13 2.96837 0.00091 0.01177 -0.00793 -0.00115 2.96722 R14 2.71191 0.00220 0.00109 0.00595 0.00726 2.71916 R15 2.09112 0.00004 0.00443 -0.00508 -0.00065 2.09047 R16 2.71191 0.00220 0.00109 0.00595 0.00726 2.71916 R17 2.08518 0.00013 0.00552 -0.00573 -0.00022 2.08496 R18 2.09006 -0.00001 0.00743 -0.00826 -0.00083 2.08923 R19 2.91363 -0.00326 0.00163 -0.00746 -0.00918 2.90444 R20 2.08518 0.00013 0.00552 -0.00573 -0.00022 2.08496 R21 2.09007 -0.00001 0.00743 -0.00826 -0.00083 2.08923 R22 2.71517 0.00123 0.01191 -0.00993 0.00129 2.71646 R23 2.71516 0.00123 0.01191 -0.00993 0.00130 2.71646 R24 2.08239 -0.00070 -0.00303 0.00024 -0.00280 2.07959 R25 2.07800 0.00002 -0.00023 0.00006 -0.00017 2.07783 A1 1.99632 -0.00086 0.02647 -0.02474 -0.00194 1.99439 A2 2.06562 0.00008 0.04454 0.03376 0.02729 2.09291 A3 2.07337 0.00591 0.07824 0.07540 0.10620 2.17957 A4 1.80242 -0.00010 -0.02517 0.02538 0.00323 1.80565 A5 1.98655 -0.00064 0.02418 -0.02656 -0.00501 1.98154 A6 1.91247 0.00086 0.00153 -0.01022 -0.00780 1.90467 A7 1.94670 0.00145 0.01676 -0.00252 0.01243 1.95913 A8 1.92011 -0.00169 -0.01058 -0.00682 -0.01718 1.90294 A9 1.89408 0.00006 -0.00747 0.02001 0.01249 1.90657 A10 1.80242 -0.00010 -0.02517 0.02538 0.00323 1.80565 A11 1.98656 -0.00064 0.02418 -0.02657 -0.00501 1.98154 A12 1.91247 0.00086 0.00154 -0.01022 -0.00779 1.90468 A13 1.94669 0.00145 0.01676 -0.00251 0.01243 1.95912 A14 1.92010 -0.00169 -0.01058 -0.00682 -0.01718 1.90293 A15 1.89408 0.00006 -0.00747 0.02001 0.01249 1.90657 A16 1.99633 -0.00086 0.02647 -0.02474 -0.00194 1.99439 A17 2.07337 0.00591 0.07824 0.07540 0.10620 2.17957 A18 2.06563 0.00008 0.04454 0.03376 0.02728 2.09291 A19 1.94146 0.00058 0.00951 -0.00210 0.00719 1.94865 A20 1.90811 0.00034 0.00164 0.00885 0.01012 1.91823 A21 1.96812 -0.00070 -0.00981 -0.00189 -0.01208 1.95604 A22 1.96611 0.00086 0.00866 0.00374 0.01240 1.97851 A23 1.84214 -0.00063 -0.01080 -0.00456 -0.01545 1.82669 A24 1.83552 -0.00054 0.00002 -0.00464 -0.00422 1.83130 A25 1.90811 0.00034 0.00164 0.00884 0.01012 1.91823 A26 1.94146 0.00058 0.00950 -0.00210 0.00719 1.94865 A27 1.96811 -0.00070 -0.00981 -0.00188 -0.01208 1.95604 A28 1.96611 0.00086 0.00866 0.00374 0.01240 1.97851 A29 1.83552 -0.00054 0.00002 -0.00464 -0.00422 1.83130 A30 1.84214 -0.00063 -0.01080 -0.00456 -0.01545 1.82669 A31 1.91226 0.00002 -0.00275 0.00043 -0.00204 1.91022 A32 1.90156 -0.00022 -0.00225 0.00558 0.00345 1.90501 A33 1.92070 0.00126 0.00419 0.00844 0.01188 1.93258 A34 1.85447 0.00035 -0.00276 0.00382 0.00092 1.85539 A35 1.95648 -0.00103 0.00456 -0.02193 -0.01803 1.93845 A36 1.91668 -0.00043 -0.00139 0.00410 0.00373 1.92041 A37 1.92071 0.00126 0.00419 0.00844 0.01188 1.93259 A38 1.91227 0.00002 -0.00276 0.00043 -0.00204 1.91023 A39 1.90155 -0.00022 -0.00225 0.00558 0.00345 1.90500 A40 1.95648 -0.00103 0.00456 -0.02193 -0.01803 1.93845 A41 1.91668 -0.00043 -0.00139 0.00410 0.00373 1.92041 A42 1.85447 0.00035 -0.00276 0.00382 0.00092 1.85539 A43 1.90099 0.00140 0.00107 0.00882 0.01003 1.91101 A44 1.90099 0.00140 0.00107 0.00883 0.01003 1.91101 A45 1.88136 -0.00172 -0.00429 -0.00815 -0.01345 1.86791 A46 1.91877 -0.00018 -0.00371 0.00181 -0.00188 1.91690 A47 1.88527 -0.00035 -0.00845 0.00190 -0.00645 1.87882 A48 1.91878 -0.00018 -0.00371 0.00181 -0.00188 1.91690 A49 1.88527 -0.00035 -0.00845 0.00190 -0.00645 1.87882 A50 1.97180 0.00258 0.02746 0.00028 0.02774 1.99954 D1 -1.06990 -0.00010 0.00012 0.01434 0.01340 -1.05651 D2 3.09980 -0.00145 -0.01733 0.01510 -0.00118 3.09863 D3 0.97562 -0.00171 -0.02509 0.01512 -0.00811 0.96751 D4 1.50837 0.01065 0.21474 0.18344 0.39292 1.90129 D5 -0.60511 0.00930 0.19729 0.18420 0.37835 -0.22676 D6 -2.72929 0.00903 0.18952 0.18422 0.37141 -2.35788 D7 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D8 2.57564 0.00877 0.19787 0.15534 0.37165 2.94729 D9 -2.57558 -0.00877 -0.19789 -0.15535 -0.37168 -2.94726 D10 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D11 -1.17270 -0.00085 -0.03637 0.00060 -0.03347 -1.20617 D12 1.00963 0.00090 -0.01778 0.01029 -0.00469 1.00494 D13 3.04481 0.00003 -0.02263 0.00911 -0.01075 3.03406 D14 0.96758 -0.00091 -0.01367 -0.01689 -0.03076 0.93682 D15 -3.13328 0.00083 0.00492 -0.00719 -0.00197 -3.13525 D16 -1.09810 -0.00004 0.00007 -0.00838 -0.00804 -1.10614 D17 3.07035 -0.00103 -0.01902 0.00207 -0.01858 3.05177 D18 -1.03051 0.00072 -0.00043 0.01177 0.01020 -1.02030 D19 1.00467 -0.00015 -0.00528 0.01058 0.00414 1.00881 D20 -0.93209 0.00042 0.03740 -0.03303 0.00035 -0.93174 D21 -3.09087 0.00084 0.03072 -0.01139 0.01648 -3.07439 D22 1.17027 0.00053 0.03686 -0.01934 0.01458 1.18485 D23 1.03807 -0.00015 0.00202 -0.01201 -0.00903 1.02904 D24 -1.12071 0.00028 -0.00465 0.00964 0.00710 -1.11360 D25 3.14044 -0.00003 0.00149 0.00169 0.00520 -3.13755 D26 -3.11088 0.00061 0.01125 -0.00653 0.00344 -3.10744 D27 1.01352 0.00104 0.00457 0.01511 0.01958 1.03310 D28 -1.00852 0.00073 0.01071 0.00717 0.01767 -0.99085 D29 1.06987 0.00010 -0.00010 -0.01432 -0.01337 1.05650 D30 -1.50842 -0.01065 -0.21472 -0.18342 -0.39290 -1.90131 D31 -3.09983 0.00145 0.01734 -0.01509 0.00120 -3.09864 D32 0.60506 -0.00930 -0.19728 -0.18419 -0.37833 0.22674 D33 -0.97565 0.00171 0.02511 -0.01511 0.00814 -0.96751 D34 2.72925 -0.00903 -0.18951 -0.18421 -0.37138 2.35787 D35 -1.00962 -0.00090 0.01778 -0.01029 0.00469 -1.00494 D36 1.17271 0.00085 0.03637 -0.00060 0.03347 1.20618 D37 -3.04480 -0.00003 0.02263 -0.00911 0.01075 -3.03405 D38 3.13328 -0.00083 -0.00492 0.00720 0.00198 3.13525 D39 -0.96758 0.00091 0.01367 0.01689 0.03076 -0.93681 D40 1.09810 0.00004 -0.00006 0.00838 0.00804 1.10614 D41 1.03051 -0.00072 0.00043 -0.01177 -0.01020 1.02031 D42 -3.07034 0.00103 0.01902 -0.00207 0.01858 -3.05176 D43 -1.00466 0.00015 0.00528 -0.01058 -0.00414 -1.00880 D44 3.09084 -0.00084 -0.03073 0.01139 -0.01648 3.07436 D45 -1.17030 -0.00053 -0.03686 0.01934 -0.01457 -1.18488 D46 0.93207 -0.00042 -0.03740 0.03304 -0.00035 0.93172 D47 1.12067 -0.00028 0.00465 -0.00963 -0.00710 1.11357 D48 -3.14047 0.00003 -0.00148 -0.00169 -0.00519 3.13752 D49 -1.03810 0.00015 -0.00202 0.01201 0.00904 -1.02906 D50 -1.01355 -0.00104 -0.00457 -0.01511 -0.01958 -1.03312 D51 1.00849 -0.00073 -0.01071 -0.00717 -0.01767 0.99082 D52 3.11087 -0.00061 -0.01124 0.00653 -0.00344 3.10742 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.16795 -0.00161 -0.01931 -0.00651 -0.02627 -2.19422 D55 2.11757 -0.00096 -0.01075 -0.00021 -0.01142 2.10615 D56 2.16795 0.00161 0.01931 0.00650 0.02626 2.19421 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -1.99767 0.00065 0.00856 0.00630 0.01485 -1.98283 D59 -2.11757 0.00096 0.01075 0.00021 0.01142 -2.10615 D60 1.99766 -0.00065 -0.00856 -0.00630 -0.01485 1.98282 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D62 -1.86694 0.00046 0.00685 -0.00631 0.00087 -1.86607 D63 2.29332 0.00058 0.00829 0.00041 0.00896 2.30228 D64 0.21093 0.00015 0.00347 0.00047 0.00397 0.21490 D65 1.86695 -0.00046 -0.00685 0.00631 -0.00087 1.86608 D66 -0.21092 -0.00015 -0.00347 -0.00047 -0.00397 -0.21489 D67 -2.29331 -0.00058 -0.00829 -0.00041 -0.00896 -2.30227 D68 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D69 2.13284 0.00022 0.00252 -0.00853 -0.00666 2.12618 D70 -2.09320 -0.00026 0.00102 -0.01475 -0.01426 -2.10746 D71 -2.13279 -0.00022 -0.00252 0.00852 0.00665 -2.12614 D72 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 D73 2.05718 -0.00048 -0.00150 -0.00623 -0.00760 2.04957 D74 2.09325 0.00026 -0.00102 0.01475 0.01425 2.10750 D75 -2.05712 0.00048 0.00150 0.00622 0.00759 -2.04952 D76 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 D77 0.35004 -0.00012 0.00486 -0.00077 0.00380 0.35384 D78 -1.74134 0.00124 0.01418 0.00090 0.01509 -1.72624 D79 2.38314 -0.00161 -0.01198 -0.00182 -0.01386 2.36927 D80 -0.35005 0.00012 -0.00486 0.00077 -0.00380 -0.35384 D81 1.74133 -0.00124 -0.01418 -0.00090 -0.01509 1.72624 D82 -2.38314 0.00161 0.01198 0.00182 0.01386 -2.36928 Item Value Threshold Converged? Maximum Force 0.011803 0.000450 NO RMS Force 0.002630 0.000300 NO Maximum Displacement 0.371669 0.001800 NO RMS Displacement 0.074022 0.001200 NO Predicted change in Energy=-2.509396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868172 -0.693300 -0.764751 2 6 0 -0.687928 -1.315601 -0.049221 3 6 0 -0.687928 1.315604 -0.049257 4 6 0 -1.868172 0.693282 -0.764767 5 1 0 -2.526136 -1.314031 -1.364714 6 1 0 -2.526149 1.313999 -1.364731 7 6 0 0.540672 -0.785103 -0.847213 8 1 0 0.588778 -1.223752 -1.861619 9 6 0 0.540673 0.785081 -0.847234 10 1 0 0.588782 1.223703 -1.861651 11 1 0 -0.722357 2.421822 -0.019166 12 1 0 -0.722359 -2.421819 -0.019096 13 6 0 -0.625251 0.768505 1.395087 14 1 0 0.272317 1.165062 1.899487 15 1 0 -1.494043 1.147217 1.964360 16 6 0 -0.625263 -0.768461 1.395108 17 1 0 0.272284 -1.165020 1.899540 18 1 0 -1.494077 -1.147140 1.964371 19 8 0 1.786879 1.155707 -0.230714 20 8 0 1.786882 -1.155712 -0.230691 21 6 0 2.379821 0.000004 0.385035 22 1 0 2.164231 0.000016 1.464184 23 1 0 3.450013 0.000002 0.132696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514007 0.000000 3 C 2.437335 2.631205 0.000000 4 C 1.386583 2.437334 1.514006 0.000000 5 H 1.085440 2.260428 3.467624 2.195942 0.000000 6 H 2.195942 3.467625 2.260427 1.085440 2.628030 7 C 2.412003 1.558101 2.561086 2.827535 3.154820 8 H 2.742462 2.218829 3.370899 3.303742 3.155591 9 C 2.827534 2.561084 1.558102 2.412004 3.752249 10 H 3.303742 3.370898 2.218830 2.742467 4.048426 11 H 3.401879 3.737703 1.107163 2.203784 4.361275 12 H 2.203785 1.107163 3.737703 3.401878 2.508286 13 C 2.889053 2.536425 1.545761 2.493087 3.945482 14 H 3.890163 3.297457 2.177691 3.450003 4.963089 15 H 3.312933 3.281738 2.175507 2.791803 4.266813 16 C 2.493083 1.545761 2.536423 2.889044 3.395230 17 H 3.450002 2.177694 3.297471 3.890163 4.302176 18 H 2.791778 2.175503 3.281720 3.312899 3.489385 19 O 4.130789 3.502138 2.486597 3.722694 5.097810 20 O 3.722696 2.486600 3.502143 4.130791 4.462421 21 C 4.455123 3.366078 3.366081 4.455124 5.371846 22 H 4.659304 3.486553 3.486558 4.659304 5.632844 23 H 5.437754 4.345856 4.345857 5.437754 6.299466 6 7 8 9 10 6 H 0.000000 7 C 3.752259 0.000000 8 H 4.048437 1.106231 0.000000 9 C 3.154830 1.570184 2.250934 0.000000 10 H 3.155610 2.250933 2.447454 1.106230 0.000000 11 H 2.508283 3.544753 4.289979 2.227075 2.559165 12 H 4.361276 2.227076 2.559167 3.544753 4.289980 13 C 3.395229 2.966645 4.006131 2.527381 3.505343 14 H 4.302175 3.379278 4.466822 2.785835 3.774884 15 H 3.489399 3.972263 4.959612 3.489451 4.356876 16 C 3.945468 2.527388 3.505347 2.966648 4.006133 17 H 4.963087 2.785861 3.774908 3.379304 4.466847 18 H 4.266767 3.489453 4.356875 3.972255 4.959601 19 O 4.462428 2.387435 3.123639 1.438920 2.024850 20 O 5.097818 1.438919 2.024848 2.387434 3.123634 21 C 5.371853 2.348893 3.122959 2.348893 3.122957 22 H 5.632848 2.931708 3.878225 2.931710 3.878225 23 H 6.299475 3.168734 3.696151 3.168733 3.696147 11 12 13 14 15 11 H 0.000000 12 H 4.843641 0.000000 13 C 2.177843 3.491061 0.000000 14 H 2.500011 4.187607 1.103315 0.000000 15 H 2.480826 4.155431 1.105574 1.767641 0.000000 16 C 3.491061 2.177841 1.536965 2.190561 2.179139 17 H 4.187622 2.500004 2.190561 2.330082 2.910421 18 H 4.155414 2.480826 2.179137 2.910435 2.294357 19 O 2.818522 4.374900 2.934540 2.613760 3.947515 20 O 4.374902 2.818526 3.487713 3.495362 4.570141 21 C 3.956272 3.956270 3.262093 2.844732 4.337878 22 H 4.049428 4.049420 2.894228 2.264102 3.866421 23 H 4.826691 4.826691 4.334974 3.817940 5.395812 16 17 18 19 20 16 C 0.000000 17 H 1.103314 0.000000 18 H 1.105575 1.767641 0.000000 19 O 3.487714 3.495390 4.570140 0.000000 20 O 2.934557 2.613804 3.947539 2.311418 0.000000 21 C 3.262103 2.844770 4.337895 1.437489 1.437489 22 H 2.894237 2.264134 3.866442 2.085832 2.085833 23 H 4.334985 3.817980 5.395831 2.057604 2.057603 21 22 23 21 C 0.000000 22 H 1.100473 0.000000 23 H 1.099539 1.850972 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 2.005918 0.693297 -0.665483 2 6 0 0.798560 1.315602 0.003276 3 6 0 0.798561 -1.315603 0.003255 4 6 0 2.005919 -0.693286 -0.665491 5 1 0 2.686873 1.314024 -1.239224 6 1 0 2.686886 -1.314006 -1.239225 7 6 0 -0.397849 0.785099 -0.842214 8 1 0 -0.406193 1.223742 -1.857728 9 6 0 -0.397849 -0.785085 -0.842225 10 1 0 -0.406196 -1.223712 -1.857746 11 1 0 0.831784 -2.421821 0.034677 12 1 0 0.831785 2.421820 0.034720 13 6 0 0.679370 -0.768496 1.444034 14 1 0 -0.237261 -1.165050 1.912900 15 1 0 1.525203 -1.147204 2.046894 16 6 0 0.679382 0.768470 1.444046 17 1 0 -0.237230 1.165032 1.912940 18 1 0 1.525237 1.147152 2.046894 19 8 0 -1.667242 -1.155707 -0.274978 20 8 0 -1.667245 1.155711 -0.274968 21 6 0 -2.283842 -0.000001 0.317072 22 1 0 -2.110677 -0.000006 1.403836 23 1 0 -3.343331 0.000000 0.023017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9621609 1.1915184 1.0902551 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 389.0248283204 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000003 0.004278 0.000000 Ang= 0.49 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) = -0.108035917292 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9971 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 0.002168141 0.047234541 -0.008481496 2 6 -0.001832354 0.003929418 -0.000159557 3 6 -0.001831718 -0.003929583 -0.000159381 4 6 0.002166810 -0.047234559 -0.008479709 5 1 -0.000876300 0.002842140 0.008205797 6 1 -0.000875737 -0.002842052 0.008205237 7 6 -0.001238886 0.003485732 0.000403285 8 1 0.000864495 -0.000662814 0.000420041 9 6 -0.001238736 -0.003485574 0.000403335 10 1 0.000864508 0.000662947 0.000419984 11 1 0.001223362 -0.000125042 -0.002806739 12 1 0.001223565 0.000124963 -0.002806976 13 6 -0.002758394 0.002127382 0.001767888 14 1 0.000931446 0.000382522 0.000168199 15 1 0.000139601 0.000383140 0.000141738 16 6 -0.002758762 -0.002127316 0.001768277 17 1 0.000931603 -0.000382490 0.000167972 18 1 0.000139826 -0.000383205 0.000142023 19 8 0.001263403 0.001350638 0.000210339 20 8 0.001263283 -0.001350977 0.000210611 21 6 0.001408200 0.000000243 0.001977855 22 1 -0.000793371 -0.000000049 -0.000626971 23 1 -0.000383982 -0.000000005 -0.001091754 ------------------------------------------------------------------- Cartesian Forces: Max 0.047234559 RMS 0.008429425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044035774 RMS 0.003974044 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.79D-02 DEPred=-2.51D-02 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 1.4270D+00 3.2815D+00 Trust test= 7.12D-01 RLast= 1.09D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00320 0.00620 0.00992 0.01518 Eigenvalues --- 0.01590 0.01827 0.02706 0.03108 0.03571 Eigenvalues --- 0.03981 0.04271 0.04341 0.04903 0.04966 Eigenvalues --- 0.05063 0.05122 0.05527 0.06866 0.07249 Eigenvalues --- 0.07752 0.07860 0.07986 0.08000 0.08150 Eigenvalues --- 0.08383 0.08701 0.09850 0.10094 0.10353 Eigenvalues --- 0.11621 0.12012 0.12067 0.15034 0.15071 Eigenvalues --- 0.16598 0.18921 0.20812 0.23824 0.25018 Eigenvalues --- 0.25049 0.26146 0.26563 0.28166 0.28261 Eigenvalues --- 0.28848 0.33360 0.33872 0.33975 0.34000 Eigenvalues --- 0.34020 0.34047 0.34066 0.34090 0.34094 Eigenvalues --- 0.34127 0.34235 0.34254 0.37868 0.38965 Eigenvalues --- 0.41306 0.42878 0.47223 RFO step: Lambda=-1.06806034D-02 EMin= 2.56003450D-03 Quartic linear search produced a step of 0.18647. Iteration 1 RMS(Cart)= 0.03844491 RMS(Int)= 0.00313883 Iteration 2 RMS(Cart)= 0.00230179 RMS(Int)= 0.00200800 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00200800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00200800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86106 0.00161 -0.00324 0.00322 0.00085 2.86191 R2 2.62026 -0.04404 0.01525 -0.12772 -0.11039 2.50987 R3 2.05118 -0.00563 -0.00155 -0.01613 -0.01768 2.03351 R4 2.94438 -0.00124 0.00066 -0.00409 -0.00398 2.94040 R5 2.09224 -0.00024 -0.00122 -0.00296 -0.00418 2.08806 R6 2.92106 -0.00020 0.00040 0.00570 0.00595 2.92702 R7 2.86106 0.00161 -0.00324 0.00322 0.00085 2.86191 R8 2.94439 -0.00124 0.00066 -0.00409 -0.00398 2.94041 R9 2.09224 -0.00024 -0.00122 -0.00296 -0.00418 2.08806 R10 2.92107 -0.00020 0.00040 0.00570 0.00595 2.92702 R11 2.05118 -0.00563 -0.00155 -0.01613 -0.01767 2.03351 R12 2.09047 -0.00008 -0.00012 -0.00126 -0.00138 2.08909 R13 2.96722 -0.00713 -0.00022 -0.02701 -0.02874 2.93848 R14 2.71916 0.00132 0.00135 0.00486 0.00625 2.72541 R15 2.09047 -0.00008 -0.00012 -0.00126 -0.00138 2.08909 R16 2.71916 0.00132 0.00135 0.00486 0.00625 2.72541 R17 2.08496 0.00097 -0.00004 0.00319 0.00315 2.08812 R18 2.08923 0.00009 -0.00016 0.00130 0.00114 2.09037 R19 2.90444 -0.00298 -0.00171 0.00525 0.00310 2.90755 R20 2.08496 0.00097 -0.00004 0.00319 0.00315 2.08812 R21 2.08923 0.00009 -0.00016 0.00130 0.00114 2.09038 R22 2.71646 0.00125 0.00024 0.00174 0.00186 2.71832 R23 2.71646 0.00125 0.00024 0.00174 0.00186 2.71832 R24 2.07959 -0.00046 -0.00052 -0.00415 -0.00467 2.07492 R25 2.07783 -0.00012 -0.00003 -0.00174 -0.00177 2.07606 A1 1.99439 0.00425 -0.00036 0.00952 0.00816 2.00254 A2 2.09291 -0.00127 0.00509 -0.02017 -0.02631 2.06660 A3 2.17957 -0.00256 0.01980 0.02505 0.03393 2.21350 A4 1.80565 -0.00026 0.00060 0.02372 0.02538 1.83103 A5 1.98154 0.00223 -0.00093 -0.00260 -0.00404 1.97750 A6 1.90467 -0.00231 -0.00145 -0.01235 -0.01385 1.89082 A7 1.95913 -0.00222 0.00232 -0.02196 -0.02025 1.93888 A8 1.90294 0.00413 -0.00320 0.00536 0.00228 1.90521 A9 1.90657 -0.00137 0.00233 0.00833 0.01083 1.91739 A10 1.80565 -0.00026 0.00060 0.02372 0.02538 1.83103 A11 1.98154 0.00223 -0.00093 -0.00260 -0.00404 1.97750 A12 1.90468 -0.00231 -0.00145 -0.01235 -0.01386 1.89082 A13 1.95912 -0.00222 0.00232 -0.02196 -0.02025 1.93888 A14 1.90293 0.00413 -0.00320 0.00536 0.00228 1.90521 A15 1.90657 -0.00137 0.00233 0.00833 0.01083 1.91740 A16 1.99439 0.00425 -0.00036 0.00952 0.00816 2.00254 A17 2.17957 -0.00256 0.01980 0.02505 0.03393 2.21350 A18 2.09291 -0.00127 0.00509 -0.02018 -0.02631 2.06660 A19 1.94865 0.00067 0.00134 0.00302 0.00437 1.95301 A20 1.91823 -0.00227 0.00189 -0.00823 -0.00646 1.91177 A21 1.95604 0.00143 -0.00225 0.00366 0.00137 1.95741 A22 1.97851 -0.00056 0.00231 0.00547 0.00776 1.98627 A23 1.82669 -0.00073 -0.00288 -0.00724 -0.01016 1.81653 A24 1.83130 0.00168 -0.00079 0.00373 0.00310 1.83440 A25 1.91823 -0.00227 0.00189 -0.00824 -0.00646 1.91177 A26 1.94865 0.00067 0.00134 0.00302 0.00437 1.95302 A27 1.95604 0.00143 -0.00225 0.00366 0.00137 1.95740 A28 1.97851 -0.00056 0.00231 0.00547 0.00776 1.98627 A29 1.83130 0.00168 -0.00079 0.00373 0.00310 1.83440 A30 1.82669 -0.00073 -0.00288 -0.00724 -0.01016 1.81653 A31 1.91022 0.00073 -0.00038 -0.00149 -0.00182 1.90840 A32 1.90501 0.00100 0.00064 0.00471 0.00546 1.91047 A33 1.93258 -0.00318 0.00222 -0.01550 -0.01358 1.91901 A34 1.85539 -0.00053 0.00017 0.00131 0.00143 1.85682 A35 1.93845 0.00202 -0.00336 0.00267 -0.00100 1.93745 A36 1.92041 0.00009 0.00069 0.00910 0.01020 1.93061 A37 1.93259 -0.00319 0.00222 -0.01550 -0.01358 1.91901 A38 1.91023 0.00073 -0.00038 -0.00149 -0.00182 1.90841 A39 1.90500 0.00100 0.00064 0.00472 0.00546 1.91046 A40 1.93845 0.00202 -0.00336 0.00267 -0.00100 1.93745 A41 1.92041 0.00009 0.00069 0.00910 0.01020 1.93060 A42 1.85539 -0.00053 0.00017 0.00131 0.00143 1.85682 A43 1.91101 -0.00176 0.00187 -0.00043 0.00142 1.91243 A44 1.91101 -0.00176 0.00187 -0.00043 0.00142 1.91243 A45 1.86791 0.00023 -0.00251 -0.00476 -0.00753 1.86038 A46 1.91690 -0.00042 -0.00035 -0.00400 -0.00437 1.91253 A47 1.87882 -0.00023 -0.00120 -0.00508 -0.00630 1.87251 A48 1.91690 -0.00042 -0.00035 -0.00400 -0.00437 1.91253 A49 1.87882 -0.00023 -0.00120 -0.00508 -0.00630 1.87251 A50 1.99954 0.00103 0.00517 0.02131 0.02648 2.02602 D1 -1.05651 -0.00068 0.00250 0.01050 0.01359 -1.04292 D2 3.09863 0.00097 -0.00022 0.02309 0.02385 3.12248 D3 0.96751 0.00291 -0.00151 0.02318 0.02274 0.99025 D4 1.90129 0.00146 0.07327 0.09370 0.16443 2.06572 D5 -0.22676 0.00312 0.07055 0.10628 0.17469 -0.05207 D6 -2.35788 0.00505 0.06926 0.10637 0.17358 -2.18430 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.94729 0.00248 0.06930 0.08234 0.15809 3.10538 D9 -2.94726 -0.00248 -0.06931 -0.08235 -0.15811 -3.10538 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.20617 -0.00174 -0.00624 -0.02393 -0.02975 -1.23593 D12 1.00494 -0.00371 -0.00087 -0.02080 -0.02127 0.98367 D13 3.03406 -0.00219 -0.00200 -0.01917 -0.02070 3.01336 D14 0.93682 -0.00042 -0.00574 -0.02392 -0.02979 0.90702 D15 -3.13525 -0.00239 -0.00037 -0.02079 -0.02131 3.12662 D16 -1.10614 -0.00087 -0.00150 -0.01916 -0.02074 -1.12687 D17 3.05177 -0.00075 -0.00347 -0.02402 -0.02775 3.02402 D18 -1.02030 -0.00272 0.00190 -0.02089 -0.01927 -1.03957 D19 1.00881 -0.00121 0.00077 -0.01926 -0.01869 0.99012 D20 -0.93174 0.00151 0.00006 -0.00782 -0.00888 -0.94062 D21 -3.07439 0.00058 0.00307 0.00012 0.00244 -3.07194 D22 1.18485 0.00025 0.00272 -0.00327 -0.00132 1.18353 D23 1.02904 0.00214 -0.00168 0.01651 0.01497 1.04401 D24 -1.11360 0.00121 0.00132 0.02445 0.02629 -1.08731 D25 -3.13755 0.00088 0.00097 0.02106 0.02253 -3.11502 D26 -3.10744 0.00116 0.00064 -0.00189 -0.00174 -3.10918 D27 1.03310 0.00024 0.00365 0.00604 0.00958 1.04269 D28 -0.99085 -0.00009 0.00330 0.00266 0.00582 -0.98503 D29 1.05650 0.00068 -0.00249 -0.01051 -0.01359 1.04291 D30 -1.90131 -0.00146 -0.07326 -0.09368 -0.16441 -2.06572 D31 -3.09864 -0.00097 0.00022 -0.02309 -0.02384 -3.12248 D32 0.22674 -0.00312 -0.07055 -0.10627 -0.17467 0.05207 D33 -0.96751 -0.00291 0.00152 -0.02318 -0.02274 -0.99025 D34 2.35787 -0.00505 -0.06925 -0.10636 -0.17356 2.18430 D35 -1.00494 0.00371 0.00087 0.02080 0.02127 -0.98366 D36 1.20618 0.00174 0.00624 0.02393 0.02975 1.23593 D37 -3.03405 0.00219 0.00200 0.01917 0.02070 -3.01335 D38 3.13525 0.00239 0.00037 0.02079 0.02131 -3.12662 D39 -0.93681 0.00042 0.00574 0.02392 0.02979 -0.90702 D40 1.10614 0.00087 0.00150 0.01916 0.02074 1.12688 D41 1.02031 0.00272 -0.00190 0.02089 0.01927 1.03958 D42 -3.05176 0.00075 0.00347 0.02402 0.02775 -3.02401 D43 -1.00880 0.00121 -0.00077 0.01926 0.01869 -0.99011 D44 3.07436 -0.00058 -0.00307 -0.00011 -0.00244 3.07192 D45 -1.18488 -0.00025 -0.00272 0.00327 0.00133 -1.18355 D46 0.93172 -0.00151 -0.00006 0.00782 0.00888 0.94060 D47 1.11357 -0.00121 -0.00132 -0.02444 -0.02628 1.08729 D48 3.13752 -0.00088 -0.00097 -0.02106 -0.02252 3.11500 D49 -1.02906 -0.00214 0.00169 -0.01651 -0.01496 -1.04403 D50 -1.03312 -0.00024 -0.00365 -0.00604 -0.00958 -1.04270 D51 0.99082 0.00009 -0.00329 -0.00265 -0.00582 0.98501 D52 3.10742 -0.00116 -0.00064 0.00189 0.00174 3.10916 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.19422 0.00134 -0.00490 -0.00162 -0.00653 -2.20075 D55 2.10615 0.00148 -0.00213 0.00218 0.00002 2.10616 D56 2.19421 -0.00134 0.00490 0.00162 0.00653 2.20074 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -1.98283 0.00015 0.00277 0.00380 0.00655 -1.97628 D59 -2.10615 -0.00148 0.00213 -0.00218 -0.00001 -2.10617 D60 1.98282 -0.00015 -0.00277 -0.00380 -0.00655 1.97627 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.86607 0.00078 0.00016 0.00344 0.00365 -1.86242 D63 2.30228 -0.00036 0.00167 0.00234 0.00403 2.30631 D64 0.21490 -0.00015 0.00074 -0.00224 -0.00149 0.21341 D65 1.86608 -0.00078 -0.00016 -0.00344 -0.00366 1.86243 D66 -0.21489 0.00015 -0.00074 0.00223 0.00149 -0.21340 D67 -2.30227 0.00036 -0.00167 -0.00234 -0.00403 -2.30630 D68 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D69 2.12618 0.00012 -0.00124 -0.01074 -0.01218 2.11400 D70 -2.10746 0.00076 -0.00266 -0.00182 -0.00463 -2.11208 D71 -2.12614 -0.00012 0.00124 0.01073 0.01217 -2.11397 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D73 2.04957 0.00064 -0.00142 0.00891 0.00755 2.05712 D74 2.10750 -0.00076 0.00266 0.00181 0.00462 2.11211 D75 -2.04952 -0.00064 0.00142 -0.00892 -0.00756 -2.05708 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D77 0.35384 -0.00037 0.00071 -0.00534 -0.00468 0.34916 D78 -1.72624 0.00023 0.00281 0.00444 0.00724 -1.71901 D79 2.36927 -0.00063 -0.00258 -0.01609 -0.01866 2.35061 D80 -0.35384 0.00037 -0.00071 0.00534 0.00468 -0.34917 D81 1.72624 -0.00023 -0.00281 -0.00444 -0.00723 1.71900 D82 -2.36928 0.00063 0.00258 0.01609 0.01866 -2.35062 Item Value Threshold Converged? Maximum Force 0.044036 0.000450 NO RMS Force 0.003974 0.000300 NO Maximum Displacement 0.236595 0.001800 NO RMS Displacement 0.038630 0.001200 NO Predicted change in Energy=-5.921410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868415 -0.664093 -0.776672 2 6 0 -0.682370 -1.297820 -0.080058 3 6 0 -0.682370 1.297822 -0.080092 4 6 0 -1.868415 0.664075 -0.776688 5 1 0 -2.594881 -1.309063 -1.239514 6 1 0 -2.594882 1.309035 -1.239544 7 6 0 0.562291 -0.777499 -0.855432 8 1 0 0.635880 -1.223722 -1.864194 9 6 0 0.562292 0.777479 -0.855451 10 1 0 0.635885 1.223676 -1.864225 11 1 0 -0.715984 2.402259 -0.077356 12 1 0 -0.715983 -2.402257 -0.077289 13 6 0 -0.632394 0.769326 1.375008 14 1 0 0.268455 1.165453 1.877544 15 1 0 -1.500883 1.158821 1.938614 16 6 0 -0.632404 -0.769283 1.375029 17 1 0 0.268430 -1.165409 1.877590 18 1 0 -1.500909 -1.158749 1.938631 19 8 0 1.798442 1.153268 -0.214569 20 8 0 1.798442 -1.153274 -0.214544 21 6 0 2.385793 0.000004 0.413291 22 1 0 2.142446 0.000016 1.483987 23 1 0 3.455028 0.000001 0.160977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514458 0.000000 3 C 2.396046 2.595641 0.000000 4 C 1.328168 2.396044 1.514458 0.000000 5 H 1.076086 2.236552 3.434793 2.152960 0.000000 6 H 2.152960 3.434793 2.236550 1.076087 2.618098 7 C 2.434624 1.555994 2.541119 2.827131 3.224564 8 H 2.787003 2.219553 3.358420 3.319329 3.291706 9 C 2.827132 2.541118 1.555996 2.434626 3.803801 10 H 3.319332 3.358421 2.219555 2.787007 4.152455 11 H 3.349576 3.700232 1.104952 2.199647 4.319118 12 H 2.199648 1.104952 3.700232 3.349575 2.464974 13 C 2.865687 2.528399 1.548910 2.483671 3.873858 14 H 3.867598 3.286941 2.180350 3.444204 4.902854 15 H 3.291029 3.283303 2.182764 2.784370 4.169865 16 C 2.483667 1.548911 2.528397 2.865680 3.313384 17 H 3.444203 2.180353 3.286951 3.867598 4.235036 18 H 2.784352 2.182762 3.283290 3.291004 3.364516 19 O 4.130933 3.490036 2.488656 3.741809 5.139541 20 O 3.741808 2.488656 3.490039 4.130933 4.513992 21 C 4.467138 3.367694 3.367697 4.467139 5.408562 22 H 4.651733 3.479970 3.479975 4.651734 5.619022 23 H 5.446031 4.342868 4.342870 5.446032 6.346371 6 7 8 9 10 6 H 0.000000 7 C 3.803801 0.000000 8 H 4.152454 1.105501 0.000000 9 C 3.224566 1.554977 2.242272 0.000000 10 H 3.291712 2.242271 2.447399 1.105501 0.000000 11 H 2.464971 3.514292 4.262402 2.208922 2.531701 12 H 4.319118 2.208921 2.531701 3.514292 4.262403 13 C 3.313386 2.965603 4.009138 2.530275 3.508219 14 H 4.235039 3.366089 4.454634 2.775991 3.760216 15 H 3.364534 3.976520 4.970273 3.494126 4.362519 16 C 3.873850 2.530280 3.508222 2.965605 4.009140 17 H 4.902852 2.776011 3.760235 3.366108 4.454653 18 H 4.169836 3.494128 4.362518 3.976515 4.970267 19 O 4.513994 2.380469 3.118156 1.442226 2.019372 20 O 5.139542 1.442226 2.019371 2.380469 3.118153 21 C 5.408563 2.353578 3.121961 2.353578 3.121960 22 H 5.619024 2.928190 3.870089 2.928192 3.870089 23 H 6.346372 3.163150 3.680545 3.163150 3.680542 11 12 13 14 15 11 H 0.000000 12 H 4.804516 0.000000 13 C 2.186966 3.489282 0.000000 14 H 2.514049 4.185576 1.104984 0.000000 15 H 2.495263 4.166678 1.106179 1.770404 0.000000 16 C 3.489281 2.186965 1.538608 2.192549 2.188485 17 H 4.185587 2.514044 2.192549 2.330862 2.921684 18 H 4.166664 2.495266 2.188484 2.921695 2.317570 19 O 2.810898 4.356942 2.929698 2.591900 3.939769 20 O 4.356945 2.810896 3.483106 3.477669 4.568087 21 C 3.953807 3.953801 3.259787 2.825850 4.333096 22 H 4.047120 4.047112 2.881571 2.241645 3.850112 23 H 4.819231 4.819227 4.332754 3.802516 5.391096 16 17 18 19 20 16 C 0.000000 17 H 1.104983 0.000000 18 H 1.106179 1.770405 0.000000 19 O 3.483107 3.477690 4.568086 0.000000 20 O 2.929711 2.591931 3.939786 2.306541 0.000000 21 C 3.259794 2.825878 4.333108 1.438474 1.438474 22 H 2.881577 2.241667 3.850126 2.081687 2.081687 23 H 4.332762 3.802545 5.391111 2.053128 2.053128 21 22 23 21 C 0.000000 22 H 1.098002 0.000000 23 H 1.098602 1.863660 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 2.014959 0.664089 -0.661717 2 6 0 0.798916 1.297820 -0.018905 3 6 0 0.798917 -1.297821 -0.018918 4 6 0 2.014959 -0.664080 -0.661723 5 1 0 2.761418 1.309055 -1.091577 6 1 0 2.761420 -1.309043 -1.091586 7 6 0 -0.409784 0.777493 -0.849219 8 1 0 -0.438138 1.223709 -1.860268 9 6 0 -0.409785 -0.777484 -0.849227 10 1 0 -0.438142 -1.223690 -1.860280 11 1 0 0.832375 -2.402258 -0.014671 12 1 0 0.832372 2.402258 -0.014642 13 6 0 0.683848 -0.769313 1.432481 14 1 0 -0.238596 -1.165437 1.894186 15 1 0 1.526234 -1.158804 2.034407 16 6 0 0.683857 0.769295 1.432490 17 1 0 -0.238573 1.165425 1.894215 18 1 0 1.526260 1.158766 2.034406 19 8 0 -1.673387 -1.153269 -0.264325 20 8 0 -1.673388 1.153273 -0.264319 21 6 0 -2.288258 0.000000 0.336600 22 1 0 -2.093088 -0.000003 1.417117 23 1 0 -3.345125 0.000001 0.036670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946482 1.1875100 1.0895464 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 389.6027411983 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000463 0.000000 Ang= 0.05 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) = -0.113010055772 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 -0.000748660 -0.017260392 -0.001692906 2 6 0.003550330 -0.001548418 0.001537610 3 6 0.003551000 0.001548303 0.001536979 4 6 -0.000748839 0.017260712 -0.001693394 5 1 -0.002672828 -0.000665383 0.000316826 6 1 -0.002672808 0.000665222 0.000316773 7 6 -0.000169871 -0.001585058 0.000429076 8 1 0.000132490 -0.000977869 -0.000340146 9 6 -0.000170087 0.001585245 0.000429097 10 1 0.000132446 0.000977880 -0.000340097 11 1 0.000446241 0.001253756 -0.001270705 12 1 0.000446258 -0.001253812 -0.001270775 13 6 -0.001683893 0.002056220 0.001291331 14 1 0.000007571 0.000220914 -0.000028134 15 1 0.000743598 -0.000342919 -0.000506797 16 6 -0.001684190 -0.002056395 0.001291397 17 1 0.000007714 -0.000220883 -0.000028332 18 1 0.000743903 0.000342888 -0.000506723 19 8 0.000628740 0.002241307 0.000521725 20 8 0.000628776 -0.002241325 0.000521920 21 6 -0.001253606 -0.000000017 -0.001435376 22 1 0.000467904 0.000000005 0.000589142 23 1 0.000317809 0.000000022 0.000331510 ------------------------------------------------------------------- Cartesian Forces: Max 0.017260712 RMS 0.003190633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016654374 RMS 0.001640982 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.97D-03 DEPred=-5.92D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 2.4000D+00 1.5451D+00 Trust test= 8.40D-01 RLast= 5.15D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00311 0.00631 0.00911 0.01396 Eigenvalues --- 0.01590 0.01903 0.02698 0.03124 0.03585 Eigenvalues --- 0.03971 0.04297 0.04375 0.04912 0.04984 Eigenvalues --- 0.05086 0.05131 0.05549 0.06867 0.07309 Eigenvalues --- 0.07684 0.07849 0.07868 0.07901 0.08311 Eigenvalues --- 0.08367 0.08740 0.09715 0.10122 0.10314 Eigenvalues --- 0.11533 0.11987 0.12025 0.15644 0.15924 Eigenvalues --- 0.16265 0.18918 0.20824 0.23979 0.24983 Eigenvalues --- 0.25018 0.26066 0.26514 0.28185 0.28289 Eigenvalues --- 0.28730 0.33370 0.33871 0.33975 0.34001 Eigenvalues --- 0.34020 0.34045 0.34066 0.34094 0.34126 Eigenvalues --- 0.34207 0.34244 0.34254 0.37856 0.39018 Eigenvalues --- 0.41197 0.42879 0.59989 RFO step: Lambda=-1.28267927D-03 EMin= 2.30991561D-03 Quartic linear search produced a step of -0.09051. Iteration 1 RMS(Cart)= 0.01590325 RMS(Int)= 0.00030897 Iteration 2 RMS(Cart)= 0.00029276 RMS(Int)= 0.00009567 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 0.00278 -0.00008 0.01187 0.01182 2.87373 R2 2.50987 0.01665 0.00999 0.01888 0.02894 2.53881 R3 2.03351 0.00207 0.00160 0.00046 0.00206 2.03557 R4 2.94040 0.00084 0.00036 -0.00184 -0.00149 2.93892 R5 2.08806 0.00124 0.00038 0.00198 0.00236 2.09041 R6 2.92702 0.00133 -0.00054 0.00509 0.00453 2.93154 R7 2.86191 0.00278 -0.00008 0.01187 0.01182 2.87373 R8 2.94041 0.00084 0.00036 -0.00185 -0.00149 2.93892 R9 2.08806 0.00124 0.00038 0.00198 0.00236 2.09041 R10 2.92702 0.00133 -0.00054 0.00509 0.00453 2.93154 R11 2.03351 0.00207 0.00160 0.00046 0.00206 2.03557 R12 2.08909 0.00071 0.00012 0.00116 0.00129 2.09038 R13 2.93848 0.00565 0.00260 0.00446 0.00705 2.94553 R14 2.72541 0.00069 -0.00057 0.00235 0.00178 2.72719 R15 2.08909 0.00071 0.00012 0.00116 0.00129 2.09038 R16 2.72541 0.00069 -0.00057 0.00235 0.00178 2.72719 R17 2.08812 0.00007 -0.00029 0.00041 0.00012 2.08824 R18 2.09037 -0.00096 -0.00010 -0.00329 -0.00339 2.08698 R19 2.90755 0.00383 -0.00028 0.01494 0.01460 2.92215 R20 2.08812 0.00007 -0.00029 0.00041 0.00012 2.08824 R21 2.09038 -0.00096 -0.00010 -0.00329 -0.00339 2.08698 R22 2.71832 0.00086 -0.00017 0.00066 0.00050 2.71882 R23 2.71832 0.00086 -0.00017 0.00066 0.00049 2.71882 R24 2.07492 0.00047 0.00042 0.00109 0.00151 2.07643 R25 2.07606 0.00023 0.00016 0.00041 0.00057 2.07663 A1 2.00254 -0.00161 -0.00074 -0.00356 -0.00434 1.99820 A2 2.06660 0.00159 0.00238 0.00796 0.01029 2.07690 A3 2.21350 0.00003 -0.00307 -0.00241 -0.00552 2.20798 A4 1.83103 0.00135 -0.00230 0.01556 0.01324 1.84427 A5 1.97750 -0.00093 0.00037 -0.00404 -0.00360 1.97390 A6 1.89082 -0.00041 0.00125 -0.01401 -0.01276 1.87806 A7 1.93888 0.00009 0.00183 -0.01306 -0.01122 1.92766 A8 1.90521 -0.00125 -0.00021 0.00311 0.00297 1.90818 A9 1.91739 0.00109 -0.00098 0.01241 0.01139 1.92879 A10 1.83103 0.00135 -0.00230 0.01556 0.01324 1.84427 A11 1.97750 -0.00093 0.00037 -0.00404 -0.00360 1.97390 A12 1.89082 -0.00041 0.00125 -0.01401 -0.01276 1.87806 A13 1.93888 0.00009 0.00183 -0.01305 -0.01122 1.92766 A14 1.90521 -0.00125 -0.00021 0.00311 0.00297 1.90818 A15 1.91740 0.00109 -0.00098 0.01241 0.01139 1.92879 A16 2.00254 -0.00161 -0.00074 -0.00356 -0.00434 1.99820 A17 2.21350 0.00003 -0.00307 -0.00241 -0.00552 2.20798 A18 2.06660 0.00159 0.00238 0.00797 0.01030 2.07690 A19 1.95301 -0.00051 -0.00040 -0.00403 -0.00442 1.94860 A20 1.91177 0.00080 0.00058 0.00128 0.00182 1.91359 A21 1.95741 -0.00052 -0.00012 0.00001 -0.00010 1.95730 A22 1.98627 0.00052 -0.00070 0.00491 0.00422 1.99049 A23 1.81653 -0.00001 0.00092 -0.00360 -0.00270 1.81383 A24 1.83440 -0.00035 -0.00028 0.00160 0.00131 1.83571 A25 1.91177 0.00080 0.00058 0.00128 0.00182 1.91359 A26 1.95302 -0.00051 -0.00040 -0.00403 -0.00442 1.94860 A27 1.95740 -0.00052 -0.00012 0.00001 -0.00010 1.95730 A28 1.98627 0.00052 -0.00070 0.00491 0.00422 1.99049 A29 1.83440 -0.00035 -0.00028 0.00160 0.00131 1.83571 A30 1.81653 -0.00001 0.00092 -0.00360 -0.00270 1.81383 A31 1.90840 -0.00042 0.00016 -0.00169 -0.00151 1.90690 A32 1.91047 -0.00035 -0.00049 0.00011 -0.00038 1.91009 A33 1.91901 0.00107 0.00123 -0.00147 -0.00028 1.91873 A34 1.85682 0.00015 -0.00013 -0.00010 -0.00024 1.85658 A35 1.93745 -0.00087 0.00009 0.00150 0.00165 1.93909 A36 1.93061 0.00037 -0.00092 0.00166 0.00071 1.93132 A37 1.91901 0.00107 0.00123 -0.00148 -0.00028 1.91873 A38 1.90841 -0.00042 0.00016 -0.00169 -0.00151 1.90690 A39 1.91046 -0.00035 -0.00049 0.00011 -0.00037 1.91009 A40 1.93745 -0.00087 0.00009 0.00150 0.00165 1.93909 A41 1.93060 0.00037 -0.00092 0.00166 0.00071 1.93132 A42 1.85682 0.00015 -0.00013 -0.00010 -0.00024 1.85658 A43 1.91243 -0.00050 -0.00013 -0.00395 -0.00409 1.90834 A44 1.91243 -0.00050 -0.00013 -0.00395 -0.00409 1.90834 A45 1.86038 0.00172 0.00068 0.00802 0.00870 1.86908 A46 1.91253 -0.00018 0.00040 -0.00034 0.00003 1.91256 A47 1.87251 -0.00035 0.00057 -0.00001 0.00056 1.87307 A48 1.91253 -0.00018 0.00040 -0.00034 0.00003 1.91256 A49 1.87251 -0.00035 0.00057 -0.00001 0.00056 1.87307 A50 2.02602 -0.00047 -0.00240 -0.00605 -0.00845 2.01756 D1 -1.04292 0.00100 -0.00123 0.01025 0.00890 -1.03402 D2 3.12248 0.00052 -0.00216 0.01827 0.01599 3.13846 D3 0.99025 0.00004 -0.00206 0.01518 0.01296 1.00320 D4 2.06572 0.00133 -0.01488 0.07084 0.05621 2.12193 D5 -0.05207 0.00085 -0.01581 0.07886 0.06330 0.01123 D6 -2.18430 0.00038 -0.01571 0.07577 0.06027 -2.12403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.10538 0.00040 -0.01431 0.06681 0.05184 -3.12597 D9 -3.10538 -0.00040 0.01431 -0.06681 -0.05184 3.12597 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.23593 -0.00025 0.00269 -0.01024 -0.00753 -1.24346 D12 0.98367 0.00067 0.00193 -0.00584 -0.00390 0.97977 D13 3.01336 0.00043 0.00187 -0.00306 -0.00119 3.01217 D14 0.90702 -0.00047 0.00270 -0.01271 -0.00998 0.89704 D15 3.12662 0.00044 0.00193 -0.00830 -0.00635 3.12027 D16 -1.12687 0.00021 0.00188 -0.00552 -0.00364 -1.13051 D17 3.02402 0.00011 0.00251 -0.00352 -0.00102 3.02300 D18 -1.03957 0.00103 0.00174 0.00089 0.00262 -1.03695 D19 0.99012 0.00079 0.00169 0.00367 0.00533 0.99545 D20 -0.94062 -0.00159 0.00080 -0.01516 -0.01428 -0.95491 D21 -3.07194 -0.00092 -0.00022 -0.01498 -0.01517 -3.08712 D22 1.18353 -0.00066 0.00012 -0.01396 -0.01382 1.16971 D23 1.04401 -0.00085 -0.00135 -0.00259 -0.00392 1.04009 D24 -1.08731 -0.00018 -0.00238 -0.00242 -0.00481 -1.09212 D25 -3.11502 0.00007 -0.00204 -0.00140 -0.00346 -3.11848 D26 -3.10918 -0.00086 0.00016 -0.00888 -0.00864 -3.11782 D27 1.04269 -0.00019 -0.00087 -0.00870 -0.00953 1.03316 D28 -0.98503 0.00006 -0.00053 -0.00768 -0.00818 -0.99320 D29 1.04291 -0.00100 0.00123 -0.01025 -0.00890 1.03402 D30 -2.06572 -0.00133 0.01488 -0.07084 -0.05621 -2.12193 D31 -3.12248 -0.00052 0.00216 -0.01826 -0.01599 -3.13847 D32 0.05207 -0.00085 0.01581 -0.07886 -0.06330 -0.01123 D33 -0.99025 -0.00004 0.00206 -0.01518 -0.01296 -1.00320 D34 2.18430 -0.00038 0.01571 -0.07577 -0.06027 2.12403 D35 -0.98366 -0.00067 -0.00193 0.00584 0.00390 -0.97977 D36 1.23593 0.00025 -0.00269 0.01024 0.00753 1.24346 D37 -3.01335 -0.00043 -0.00187 0.00306 0.00118 -3.01217 D38 -3.12662 -0.00044 -0.00193 0.00830 0.00635 -3.12027 D39 -0.90702 0.00047 -0.00270 0.01270 0.00998 -0.89704 D40 1.12688 -0.00021 -0.00188 0.00552 0.00364 1.13051 D41 1.03958 -0.00103 -0.00174 -0.00089 -0.00262 1.03696 D42 -3.02401 -0.00011 -0.00251 0.00351 0.00101 -3.02300 D43 -0.99011 -0.00079 -0.00169 -0.00367 -0.00533 -0.99544 D44 3.07192 0.00092 0.00022 0.01499 0.01518 3.08711 D45 -1.18355 0.00066 -0.00012 0.01398 0.01383 -1.16972 D46 0.94060 0.00159 -0.00080 0.01517 0.01429 0.95490 D47 1.08729 0.00018 0.00238 0.00243 0.00482 1.09211 D48 3.11500 -0.00007 0.00204 0.00141 0.00347 3.11847 D49 -1.04403 0.00085 0.00135 0.00260 0.00393 -1.04010 D50 -1.04270 0.00019 0.00087 0.00871 0.00954 -1.03317 D51 0.98501 -0.00006 0.00053 0.00769 0.00819 0.99319 D52 3.10916 0.00086 -0.00016 0.00888 0.00865 3.11781 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.20075 -0.00036 0.00059 0.00061 0.00120 -2.19955 D55 2.10616 -0.00039 0.00000 0.00159 0.00159 2.10776 D56 2.20074 0.00036 -0.00059 -0.00061 -0.00119 2.19955 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -1.97628 -0.00003 -0.00059 0.00099 0.00040 -1.97588 D59 -2.10617 0.00039 0.00000 -0.00159 -0.00159 -2.10776 D60 1.97627 0.00003 0.00059 -0.00099 -0.00040 1.97587 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.86242 -0.00065 -0.00033 -0.00811 -0.00840 -1.87082 D63 2.30631 0.00024 -0.00036 -0.00099 -0.00134 2.30496 D64 0.21341 -0.00018 0.00014 -0.00559 -0.00545 0.20796 D65 1.86243 0.00065 0.00033 0.00811 0.00840 1.87083 D66 -0.21340 0.00018 -0.00013 0.00559 0.00545 -0.20795 D67 -2.30630 -0.00024 0.00036 0.00099 0.00134 -2.30496 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.11400 -0.00039 0.00110 -0.00213 -0.00101 2.11299 D70 -2.11208 -0.00051 0.00042 -0.00026 0.00018 -2.11190 D71 -2.11397 0.00039 -0.00110 0.00211 0.00099 -2.11298 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 2.05712 -0.00012 -0.00068 0.00186 0.00118 2.05830 D74 2.11211 0.00051 -0.00042 0.00024 -0.00020 2.11191 D75 -2.05708 0.00012 0.00068 -0.00188 -0.00120 -2.05828 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 0.34916 0.00015 0.00042 -0.00759 -0.00719 0.34197 D78 -1.71901 -0.00052 -0.00066 -0.01155 -0.01221 -1.73122 D79 2.35061 0.00042 0.00169 -0.00377 -0.00208 2.34853 D80 -0.34917 -0.00015 -0.00042 0.00759 0.00719 -0.34197 D81 1.71900 0.00052 0.00065 0.01155 0.01221 1.73121 D82 -2.35062 -0.00042 -0.00169 0.00377 0.00208 -2.34854 Item Value Threshold Converged? Maximum Force 0.016654 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.078953 0.001800 NO RMS Displacement 0.015871 0.001200 NO Predicted change in Energy=-6.883490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874258 -0.671748 -0.778135 2 6 0 -0.674358 -1.302094 -0.088592 3 6 0 -0.674356 1.302097 -0.088627 4 6 0 -1.874257 0.671734 -0.778153 5 1 0 -2.631588 -1.312604 -1.197734 6 1 0 -2.631587 1.312580 -1.197767 7 6 0 0.573418 -0.779364 -0.855716 8 1 0 0.651660 -1.230130 -1.862853 9 6 0 0.573420 0.779343 -0.855736 10 1 0 0.651666 1.230082 -1.862885 11 1 0 -0.699251 2.407965 -0.099278 12 1 0 -0.699254 -2.407963 -0.099211 13 6 0 -0.639658 0.773188 1.369317 14 1 0 0.255840 1.171039 1.880129 15 1 0 -1.512493 1.162781 1.922524 16 6 0 -0.639663 -0.773145 1.369338 17 1 0 0.255827 -1.170989 1.880167 18 1 0 -1.512506 -1.162717 1.922549 19 8 0 1.807164 1.157207 -0.209337 20 8 0 1.807163 -1.157215 -0.209310 21 6 0 2.392473 0.000003 0.413761 22 1 0 2.155499 0.000016 1.486704 23 1 0 3.462592 -0.000001 0.163887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520712 0.000000 3 C 2.410653 2.604191 0.000000 4 C 1.343482 2.410653 1.520712 0.000000 5 H 1.077176 2.249679 3.449280 2.164993 0.000000 6 H 2.164993 3.449280 2.249678 1.077176 2.625184 7 C 2.451268 1.555208 2.545161 2.846544 3.267014 8 H 2.805113 2.216192 3.364278 3.342741 3.350955 9 C 2.846544 2.545161 1.555209 2.451269 3.842562 10 H 3.342743 3.364279 2.216193 2.805117 4.205643 11 H 3.365430 3.710158 1.106199 2.203635 4.333954 12 H 2.203636 1.106199 3.710158 3.365431 2.477999 13 C 2.867687 2.536434 1.551306 2.479143 3.861096 14 H 3.872925 3.295075 2.181385 3.442830 4.896831 15 H 3.284804 3.289783 2.183257 2.768692 4.137138 16 C 2.479142 1.551306 2.536434 2.867684 3.293727 17 H 3.442830 2.181386 3.295079 3.872925 4.222641 18 H 2.768684 2.183256 3.289777 3.284793 3.318279 19 O 4.149877 3.495812 2.488676 3.756607 5.174883 20 O 3.756607 2.488676 3.495814 4.149878 4.550124 21 C 4.480721 3.369462 3.369464 4.480722 5.437007 22 H 4.671156 3.490722 3.490725 4.671157 5.643170 23 H 5.460826 4.344370 4.344372 5.460826 6.380906 6 7 8 9 10 6 H 0.000000 7 C 3.842562 0.000000 8 H 4.205641 1.106181 0.000000 9 C 3.267016 1.558707 2.249086 0.000000 10 H 3.350960 2.249086 2.460212 1.106181 0.000000 11 H 2.477997 3.514392 4.262732 2.200984 2.514496 12 H 4.333956 2.200983 2.514496 3.514391 4.262734 13 C 3.293728 2.971993 4.015931 2.534257 3.510470 14 H 4.222642 3.374874 4.464549 2.781949 3.764348 15 H 3.318287 3.980147 4.973798 3.495253 4.360899 16 C 3.861092 2.534259 3.510471 2.971994 4.015933 17 H 4.896831 2.781958 3.764357 3.374882 4.464557 18 H 4.137126 3.495253 4.360898 3.980145 4.973795 19 O 4.550126 2.385423 3.125489 1.443169 2.018590 20 O 5.174884 1.443169 2.018590 2.385423 3.125487 21 C 5.437008 2.351159 3.118754 2.351159 3.118754 22 H 5.643172 2.932123 3.872250 2.932124 3.872250 23 H 6.380908 3.161380 3.677259 3.161380 3.677257 11 12 13 14 15 11 H 0.000000 12 H 4.815927 0.000000 13 C 2.198367 3.504261 0.000000 14 H 2.521950 4.199910 1.105048 0.000000 15 H 2.509886 4.183179 1.104383 1.768860 0.000000 16 C 3.504261 2.198366 1.546333 2.200610 2.194461 17 H 4.199915 2.521948 2.200610 2.342028 2.928350 18 H 4.183173 2.509887 2.194461 2.928355 2.325498 19 O 2.803324 4.359437 2.937101 2.602435 3.945249 20 O 4.359440 2.803322 3.493630 3.491866 4.576813 21 C 3.952246 3.952242 3.271807 2.843724 4.344788 22 H 4.057481 4.057474 2.902495 2.266006 3.872483 23 H 4.815443 4.815440 4.345036 3.821006 5.403364 16 17 18 19 20 16 C 0.000000 17 H 1.105047 0.000000 18 H 1.104384 1.768860 0.000000 19 O 3.493629 3.491872 4.576811 0.000000 20 O 2.937107 2.602450 3.945257 2.314422 0.000000 21 C 3.271809 2.843734 4.344793 1.438736 1.438736 22 H 2.902496 2.266013 3.872488 2.082543 2.082543 23 H 4.345039 3.821017 5.403370 2.053989 2.053988 21 22 23 21 C 0.000000 22 H 1.098801 0.000000 23 H 1.098905 1.859661 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 2.022625 0.671744 -0.664277 2 6 0 0.793844 1.302096 -0.027631 3 6 0 0.793845 -1.302096 -0.027638 4 6 0 2.022626 -0.671739 -0.664280 5 1 0 2.797503 1.312596 -1.050515 6 1 0 2.797506 -1.312588 -1.050519 7 6 0 -0.419353 0.779355 -0.848343 8 1 0 -0.453676 1.230110 -1.857937 9 6 0 -0.419353 -0.779352 -0.848347 10 1 0 -0.453678 -1.230102 -1.857942 11 1 0 0.819181 -2.407963 -0.037183 12 1 0 0.819177 2.407964 -0.037169 13 6 0 0.695709 -0.773171 1.427407 14 1 0 -0.221177 -1.171018 1.898754 15 1 0 1.543633 -1.162757 2.018093 16 6 0 0.695712 0.773162 1.427412 17 1 0 -0.221169 1.171010 1.898768 18 1 0 1.543643 1.162741 2.018093 19 8 0 -1.680068 -1.157211 -0.256267 20 8 0 -1.680069 1.157212 -0.256265 21 6 0 -2.291949 0.000000 0.340747 22 1 0 -2.101909 -0.000001 1.422990 23 1 0 -3.350175 0.000000 0.044523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9906994 1.1821454 1.0807804 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 388.9899488842 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 -0.001495 0.000000 Ang= 0.17 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) = -0.113621169132 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 0.001966027 0.001823916 0.001424531 2 6 -0.000025345 0.001202086 -0.000372355 3 6 -0.000024985 -0.001202117 -0.000372347 4 6 0.001965935 -0.001823949 0.001424418 5 1 -0.000342961 0.000107384 -0.000184440 6 1 -0.000342922 -0.000107455 -0.000184463 7 6 -0.001134770 0.000478361 0.000051585 8 1 0.000065220 -0.000169437 -0.000305801 9 6 -0.001134983 -0.000478250 0.000051805 10 1 0.000065179 0.000169449 -0.000305820 11 1 -0.000070367 0.000389752 -0.000177561 12 1 -0.000070461 -0.000389724 -0.000177601 13 6 -0.000475497 -0.001084644 -0.000562762 14 1 -0.000095809 -0.000426044 -0.000177131 15 1 0.000253151 -0.000495920 -0.000190067 16 6 -0.000475815 0.001084645 -0.000562873 17 1 -0.000095640 0.000425977 -0.000177162 18 1 0.000253339 0.000495955 -0.000190002 19 8 -0.000327380 -0.000011019 0.000385578 20 8 -0.000327399 0.000010956 0.000385639 21 6 0.000143674 0.000000077 0.000087430 22 1 0.000042254 -0.000000008 0.000165524 23 1 0.000189555 0.000000010 -0.000036126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966027 RMS 0.000667979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194409 RMS 0.000418379 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -6.11D-04 DEPred=-6.88D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.5985D+00 5.5532D-01 Trust test= 8.88D-01 RLast= 1.85D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00310 0.00634 0.00920 0.01373 Eigenvalues --- 0.01587 0.01907 0.02672 0.03121 0.03591 Eigenvalues --- 0.03970 0.04295 0.04367 0.04906 0.04974 Eigenvalues --- 0.05110 0.05133 0.05527 0.06876 0.07254 Eigenvalues --- 0.07687 0.07809 0.07848 0.07890 0.08337 Eigenvalues --- 0.08489 0.08679 0.09628 0.10062 0.10306 Eigenvalues --- 0.11603 0.11988 0.12048 0.15420 0.15983 Eigenvalues --- 0.16226 0.18872 0.20863 0.23774 0.25017 Eigenvalues --- 0.25210 0.26089 0.26518 0.28141 0.28236 Eigenvalues --- 0.30557 0.33361 0.33832 0.33918 0.33975 Eigenvalues --- 0.34020 0.34024 0.34061 0.34066 0.34094 Eigenvalues --- 0.34127 0.34246 0.34254 0.37900 0.38962 Eigenvalues --- 0.41150 0.42901 0.66560 RFO step: Lambda=-7.96545742D-05 EMin= 2.30188914D-03 Quartic linear search produced a step of -0.08519. Iteration 1 RMS(Cart)= 0.00337845 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87373 -0.00195 -0.00101 -0.00452 -0.00553 2.86820 R2 2.53881 -0.00219 -0.00247 0.00099 -0.00148 2.53733 R3 2.03557 0.00025 -0.00018 0.00140 0.00122 2.03679 R4 2.93892 -0.00122 0.00013 -0.00385 -0.00372 2.93520 R5 2.09041 0.00039 -0.00020 0.00144 0.00123 2.09165 R6 2.93154 -0.00093 -0.00039 -0.00206 -0.00244 2.92910 R7 2.87373 -0.00195 -0.00101 -0.00452 -0.00553 2.86819 R8 2.93892 -0.00122 0.00013 -0.00385 -0.00372 2.93520 R9 2.09041 0.00039 -0.00020 0.00144 0.00123 2.09165 R10 2.93154 -0.00093 -0.00039 -0.00206 -0.00244 2.92910 R11 2.03557 0.00025 -0.00018 0.00140 0.00122 2.03679 R12 2.09038 0.00035 -0.00011 0.00115 0.00104 2.09142 R13 2.94553 -0.00079 -0.00060 -0.00012 -0.00071 2.94482 R14 2.72719 0.00008 -0.00015 0.00054 0.00038 2.72758 R15 2.09038 0.00035 -0.00011 0.00115 0.00104 2.09142 R16 2.72719 0.00008 -0.00015 0.00054 0.00038 2.72758 R17 2.08824 -0.00031 -0.00001 -0.00081 -0.00082 2.08742 R18 2.08698 -0.00047 0.00029 -0.00171 -0.00142 2.08556 R19 2.92215 -0.00215 -0.00124 -0.00436 -0.00560 2.91655 R20 2.08824 -0.00031 -0.00001 -0.00081 -0.00082 2.08742 R21 2.08698 -0.00047 0.00029 -0.00171 -0.00142 2.08556 R22 2.71882 0.00017 -0.00004 0.00020 0.00016 2.71897 R23 2.71882 0.00017 -0.00004 0.00020 0.00016 2.71897 R24 2.07643 0.00015 -0.00013 0.00054 0.00041 2.07684 R25 2.07663 0.00019 -0.00005 0.00055 0.00050 2.07713 A1 1.99820 0.00030 0.00037 0.00091 0.00128 1.99949 A2 2.07690 0.00017 -0.00088 0.00163 0.00079 2.07769 A3 2.20798 -0.00047 0.00047 -0.00260 -0.00208 2.20590 A4 1.84427 -0.00001 -0.00113 0.00178 0.00064 1.84491 A5 1.97390 0.00021 0.00031 -0.00019 0.00012 1.97401 A6 1.87806 -0.00046 0.00109 -0.00510 -0.00401 1.87405 A7 1.92766 -0.00007 0.00096 -0.00077 0.00018 1.92784 A8 1.90818 0.00018 -0.00025 0.00006 -0.00020 1.90798 A9 1.92879 0.00014 -0.00097 0.00401 0.00304 1.93182 A10 1.84427 -0.00001 -0.00113 0.00178 0.00064 1.84491 A11 1.97390 0.00021 0.00031 -0.00019 0.00012 1.97401 A12 1.87806 -0.00046 0.00109 -0.00510 -0.00401 1.87405 A13 1.92766 -0.00007 0.00096 -0.00077 0.00018 1.92784 A14 1.90818 0.00018 -0.00025 0.00006 -0.00020 1.90798 A15 1.92879 0.00014 -0.00097 0.00401 0.00304 1.93183 A16 1.99820 0.00030 0.00037 0.00091 0.00128 1.99949 A17 2.20798 -0.00047 0.00047 -0.00260 -0.00208 2.20590 A18 2.07690 0.00017 -0.00088 0.00163 0.00079 2.07769 A19 1.94860 0.00017 0.00038 0.00082 0.00119 1.94979 A20 1.91359 -0.00012 -0.00016 0.00085 0.00069 1.91429 A21 1.95730 -0.00027 0.00001 -0.00448 -0.00447 1.95283 A22 1.99049 -0.00003 -0.00036 0.00213 0.00177 1.99227 A23 1.81383 0.00011 0.00023 0.00029 0.00053 1.81435 A24 1.83571 0.00012 -0.00011 0.00005 -0.00006 1.83565 A25 1.91359 -0.00012 -0.00016 0.00085 0.00069 1.91429 A26 1.94860 0.00017 0.00038 0.00081 0.00119 1.94979 A27 1.95730 -0.00027 0.00001 -0.00448 -0.00447 1.95283 A28 1.99049 -0.00003 -0.00036 0.00213 0.00177 1.99227 A29 1.83571 0.00012 -0.00011 0.00005 -0.00006 1.83565 A30 1.81383 0.00011 0.00023 0.00029 0.00053 1.81435 A31 1.90690 0.00005 0.00013 0.00015 0.00028 1.90718 A32 1.91009 0.00013 0.00003 0.00144 0.00147 1.91156 A33 1.91873 0.00010 0.00002 0.00141 0.00143 1.92017 A34 1.85658 0.00015 0.00002 0.00177 0.00179 1.85836 A35 1.93909 -0.00016 -0.00014 -0.00251 -0.00266 1.93644 A36 1.93132 -0.00026 -0.00006 -0.00220 -0.00226 1.92906 A37 1.91873 0.00010 0.00002 0.00141 0.00143 1.92017 A38 1.90690 0.00005 0.00013 0.00015 0.00028 1.90718 A39 1.91009 0.00013 0.00003 0.00144 0.00147 1.91156 A40 1.93909 -0.00016 -0.00014 -0.00251 -0.00266 1.93644 A41 1.93132 -0.00026 -0.00006 -0.00220 -0.00226 1.92906 A42 1.85658 0.00015 0.00002 0.00177 0.00179 1.85836 A43 1.90834 0.00002 0.00035 0.00054 0.00089 1.90923 A44 1.90834 0.00002 0.00035 0.00054 0.00089 1.90923 A45 1.86908 -0.00024 -0.00074 0.00007 -0.00067 1.86841 A46 1.91256 0.00003 0.00000 0.00026 0.00027 1.91282 A47 1.87307 0.00011 -0.00005 0.00019 0.00015 1.87322 A48 1.91256 0.00003 0.00000 0.00026 0.00027 1.91283 A49 1.87307 0.00011 -0.00005 0.00019 0.00015 1.87322 A50 2.01756 -0.00004 0.00072 -0.00093 -0.00021 2.01735 D1 -1.03402 0.00003 -0.00076 0.00284 0.00209 -1.03193 D2 3.13846 0.00000 -0.00136 0.00272 0.00137 3.13983 D3 1.00320 0.00002 -0.00110 0.00138 0.00028 1.00349 D4 2.12193 0.00002 -0.00479 0.00722 0.00242 2.12435 D5 0.01123 -0.00001 -0.00539 0.00710 0.00170 0.01293 D6 -2.12403 0.00001 -0.00513 0.00576 0.00062 -2.12342 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12597 -0.00001 -0.00442 0.00472 0.00033 -3.12564 D9 3.12597 0.00001 0.00442 -0.00472 -0.00033 3.12564 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.24346 -0.00030 0.00064 -0.00675 -0.00612 -1.24958 D12 0.97977 -0.00029 0.00033 -0.00268 -0.00235 0.97742 D13 3.01217 -0.00038 0.00010 -0.00478 -0.00467 3.00750 D14 0.89704 -0.00009 0.00085 -0.00632 -0.00547 0.89157 D15 3.12027 -0.00008 0.00054 -0.00225 -0.00171 3.11857 D16 -1.13051 -0.00017 0.00031 -0.00434 -0.00403 -1.13454 D17 3.02300 0.00016 0.00009 -0.00178 -0.00169 3.02131 D18 -1.03695 0.00016 -0.00022 0.00229 0.00207 -1.03488 D19 0.99545 0.00008 -0.00045 0.00020 -0.00025 0.99520 D20 -0.95491 0.00013 0.00122 -0.00137 -0.00016 -0.95506 D21 -3.08712 0.00023 0.00129 0.00075 0.00204 -3.08508 D22 1.16971 -0.00005 0.00118 -0.00227 -0.00109 1.16861 D23 1.04009 -0.00003 0.00033 -0.00195 -0.00162 1.03847 D24 -1.09212 0.00007 0.00041 0.00017 0.00058 -1.09154 D25 -3.11848 -0.00021 0.00029 -0.00285 -0.00255 -3.12104 D26 -3.11782 0.00008 0.00074 -0.00029 0.00044 -3.11737 D27 1.03316 0.00019 0.00081 0.00183 0.00264 1.03580 D28 -0.99320 -0.00010 0.00070 -0.00119 -0.00049 -0.99370 D29 1.03402 -0.00003 0.00076 -0.00284 -0.00209 1.03193 D30 -2.12193 -0.00002 0.00479 -0.00722 -0.00242 -2.12435 D31 -3.13847 0.00000 0.00136 -0.00272 -0.00136 -3.13983 D32 -0.01123 0.00001 0.00539 -0.00710 -0.00170 -0.01293 D33 -1.00320 -0.00002 0.00110 -0.00137 -0.00028 -1.00348 D34 2.12403 -0.00001 0.00513 -0.00575 -0.00061 2.12342 D35 -0.97977 0.00029 -0.00033 0.00268 0.00235 -0.97741 D36 1.24346 0.00030 -0.00064 0.00675 0.00612 1.24958 D37 -3.01217 0.00038 -0.00010 0.00477 0.00467 -3.00749 D38 -3.12027 0.00008 -0.00054 0.00225 0.00171 -3.11856 D39 -0.89704 0.00009 -0.00085 0.00632 0.00547 -0.89157 D40 1.13051 0.00017 -0.00031 0.00434 0.00403 1.13454 D41 1.03696 -0.00016 0.00022 -0.00229 -0.00207 1.03489 D42 -3.02300 -0.00016 -0.00009 0.00178 0.00169 -3.02130 D43 -0.99544 -0.00008 0.00045 -0.00020 0.00025 -0.99519 D44 3.08711 -0.00023 -0.00129 -0.00074 -0.00203 3.08507 D45 -1.16972 0.00005 -0.00118 0.00228 0.00110 -1.16862 D46 0.95490 -0.00013 -0.00122 0.00138 0.00016 0.95506 D47 1.09211 -0.00007 -0.00041 -0.00016 -0.00058 1.09154 D48 3.11847 0.00021 -0.00030 0.00286 0.00256 3.12103 D49 -1.04010 0.00003 -0.00033 0.00196 0.00162 -1.03847 D50 -1.03317 -0.00019 -0.00081 -0.00182 -0.00264 -1.03580 D51 0.99319 0.00010 -0.00070 0.00120 0.00050 0.99369 D52 3.11781 -0.00008 -0.00074 0.00030 -0.00044 3.11737 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.19955 -0.00012 -0.00010 -0.00341 -0.00352 -2.20307 D55 2.10776 -0.00031 -0.00014 -0.00483 -0.00497 2.10278 D56 2.19955 0.00012 0.00010 0.00341 0.00351 2.20306 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -1.97588 -0.00019 -0.00003 -0.00142 -0.00146 -1.97733 D59 -2.10776 0.00031 0.00014 0.00483 0.00497 -2.10279 D60 1.97587 0.00019 0.00003 0.00142 0.00146 1.97733 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.87082 0.00017 0.00072 -0.00053 0.00017 -1.87065 D63 2.30496 0.00003 0.00011 0.00068 0.00079 2.30575 D64 0.20796 -0.00004 0.00046 -0.00188 -0.00142 0.20654 D65 1.87083 -0.00017 -0.00072 0.00053 -0.00017 1.87065 D66 -0.20795 0.00004 -0.00046 0.00188 0.00142 -0.20653 D67 -2.30496 -0.00003 -0.00011 -0.00068 -0.00079 -2.30575 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11299 0.00003 0.00009 -0.00052 -0.00044 2.11255 D70 -2.11190 -0.00006 -0.00002 -0.00131 -0.00132 -2.11322 D71 -2.11298 -0.00003 -0.00008 0.00051 0.00043 -2.11255 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.05830 -0.00009 -0.00010 -0.00079 -0.00089 2.05741 D74 2.11191 0.00006 0.00002 0.00129 0.00131 2.11322 D75 -2.05828 0.00009 0.00010 0.00078 0.00088 -2.05741 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 0.34197 -0.00014 0.00061 -0.00317 -0.00255 0.33942 D78 -1.73122 -0.00005 0.00104 -0.00367 -0.00263 -1.73384 D79 2.34853 -0.00008 0.00018 -0.00281 -0.00263 2.34590 D80 -0.34197 0.00014 -0.00061 0.00317 0.00255 -0.33942 D81 1.73121 0.00005 -0.00104 0.00367 0.00263 1.73384 D82 -2.34854 0.00008 -0.00018 0.00281 0.00263 -2.34590 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.011167 0.001800 NO RMS Displacement 0.003380 0.001200 NO Predicted change in Energy=-4.532629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872037 -0.671355 -0.774125 2 6 0 -0.672853 -1.302262 -0.090326 3 6 0 -0.672850 1.302265 -0.090361 4 6 0 -1.872034 0.671342 -0.774145 5 1 0 -2.632533 -1.310790 -1.191824 6 1 0 -2.632527 1.310767 -1.191865 7 6 0 0.572126 -0.779177 -0.857768 8 1 0 0.652688 -1.231954 -1.864423 9 6 0 0.572129 0.779156 -0.857788 10 1 0 0.652695 1.231908 -1.864454 11 1 0 -0.698229 2.408757 -0.102783 12 1 0 -0.698235 -2.408754 -0.102717 13 6 0 -0.638057 0.771707 1.365607 14 1 0 0.258273 1.166665 1.876266 15 1 0 -1.510257 1.158698 1.920138 16 6 0 -0.638059 -0.771664 1.365628 17 1 0 0.258269 -1.166611 1.876299 18 1 0 -1.510261 -1.158638 1.920168 19 8 0 1.803611 1.156989 -0.206622 20 8 0 1.803608 -1.156997 -0.206596 21 6 0 2.388478 0.000002 0.417489 22 1 0 2.150398 0.000015 1.490410 23 1 0 3.459152 -0.000002 0.168837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517784 0.000000 3 C 2.408476 2.604526 0.000000 4 C 1.342697 2.408476 1.517783 0.000000 5 H 1.077824 2.248047 3.446974 2.163714 0.000000 6 H 2.163714 3.446974 2.248047 1.077824 2.621557 7 C 2.447969 1.553241 2.543871 2.843399 3.265584 8 H 2.806646 2.215721 3.365503 3.344468 3.354293 9 C 2.843401 2.543871 1.553241 2.447969 3.840483 10 H 3.344473 3.365505 2.215721 2.806646 4.208380 11 H 3.363868 3.711126 1.106853 2.201625 4.331578 12 H 2.201626 1.106853 3.711126 3.363869 2.476528 13 C 2.860696 2.534225 1.550015 2.472106 3.854242 14 H 3.865373 3.290909 2.180138 3.436311 4.889552 15 H 3.277046 3.286264 2.182652 2.761803 4.128218 16 C 2.472105 1.550015 2.534225 2.860697 3.287726 17 H 3.436311 2.180139 3.290909 3.865374 4.217927 18 H 2.761800 2.182651 3.286263 3.277045 3.311667 19 O 4.144308 3.492035 2.483441 3.750774 5.171066 20 O 3.750774 2.483441 3.492037 4.144307 4.546831 21 C 4.474668 3.365340 3.365342 4.474668 5.433104 22 H 4.664637 3.487893 3.487897 4.664639 5.638175 23 H 5.455407 4.340105 4.340106 5.455407 6.377945 6 7 8 9 10 6 H 0.000000 7 C 3.840480 0.000000 8 H 4.208373 1.106730 0.000000 9 C 3.265583 1.558333 2.250415 0.000000 10 H 3.354292 2.250415 2.463862 1.106729 0.000000 11 H 2.476527 3.513791 4.264168 2.199873 2.512658 12 H 4.331578 2.199872 2.512659 3.513791 4.264170 13 C 3.287729 2.968700 4.014196 2.531420 3.508720 14 H 4.217929 3.370423 4.461131 2.779159 3.762022 15 H 3.311673 3.975983 4.971564 3.492457 4.359685 16 C 3.854244 2.531421 3.508721 2.968699 4.014196 17 H 4.889554 2.779161 3.762026 3.370423 4.461132 18 H 4.128219 3.492457 4.359685 3.975982 4.971564 19 O 4.546831 2.385222 3.127295 1.443372 2.019561 20 O 5.171065 1.443372 2.019561 2.385222 3.127293 21 C 5.433104 2.352135 3.120546 2.352135 3.120544 22 H 5.638178 2.934626 3.875021 2.934626 3.875021 23 H 6.377944 3.161638 3.678055 3.161637 3.678053 11 12 13 14 15 11 H 0.000000 12 H 4.817511 0.000000 13 C 2.199937 3.503559 0.000000 14 H 2.524743 4.197011 1.104614 0.000000 15 H 2.512816 4.180674 1.103630 1.769092 0.000000 16 C 3.503559 2.199936 1.543371 2.195742 2.189637 17 H 4.197012 2.524743 2.195742 2.333276 2.921757 18 H 4.180673 2.512815 2.189637 2.921759 2.317336 19 O 2.799448 4.357126 2.929520 2.593566 3.937617 20 O 4.357128 2.799447 3.486179 3.482209 4.568056 21 C 3.949752 3.949749 3.264103 2.833179 4.335973 22 H 4.056474 4.056468 2.895957 2.256124 3.863626 23 H 4.812454 4.812451 4.337616 3.810781 5.394874 16 17 18 19 20 16 C 0.000000 17 H 1.104614 0.000000 18 H 1.103630 1.769092 0.000000 19 O 3.486176 3.482206 4.568053 0.000000 20 O 2.929523 2.593572 3.937621 2.313985 0.000000 21 C 3.264102 2.833179 4.335973 1.438820 1.438819 22 H 2.895954 2.256120 3.863625 2.082971 2.082971 23 H 4.337615 3.810781 5.394874 2.054364 2.054364 21 22 23 21 C 0.000000 22 H 1.099019 0.000000 23 H 1.099168 1.859944 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 2.020531 0.671350 -0.658673 2 6 0 0.792097 1.302263 -0.028937 3 6 0 0.792099 -1.302263 -0.028941 4 6 0 2.020530 -0.671347 -0.658677 5 1 0 2.798864 1.310781 -1.042116 6 1 0 2.798863 -1.310776 -1.042125 7 6 0 -0.417487 0.779167 -0.851028 8 1 0 -0.453162 1.231932 -1.860276 9 6 0 -0.417487 -0.779166 -0.851029 10 1 0 -0.453164 -1.231930 -1.860278 11 1 0 0.818008 -2.408755 -0.040207 12 1 0 0.818004 2.408755 -0.040200 13 6 0 0.692533 -0.771688 1.424029 14 1 0 -0.225639 -1.166641 1.894290 15 1 0 1.539186 -1.158671 2.016838 16 6 0 0.692532 0.771683 1.424031 17 1 0 -0.225639 1.166635 1.894295 18 1 0 1.539186 1.158665 2.016840 19 8 0 -1.676732 -1.156993 -0.255319 20 8 0 -1.676734 1.156993 -0.255321 21 6 0 -2.288801 0.000000 0.342126 22 1 0 -2.098715 0.000001 1.424581 23 1 0 -3.347346 -0.000001 0.046064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944076 1.1858865 1.0833342 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 389.2516668104 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000400 0.000000 Ang= 0.05 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) = -0.113663054638 A.U. after 9 cycles NFock= 8 Conv=0.92D-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 0.000034740 0.000894678 0.000044422 2 6 -0.000124551 -0.000014338 -0.000167468 3 6 -0.000124321 0.000014302 -0.000167602 4 6 0.000034430 -0.000894702 0.000044805 5 1 -0.000236812 0.000155352 -0.000119864 6 1 -0.000236823 -0.000155377 -0.000119801 7 6 0.000013796 0.000301591 -0.000335770 8 1 0.000097585 0.000062334 -0.000080209 9 6 0.000013691 -0.000301578 -0.000335702 10 1 0.000097592 -0.000062319 -0.000080273 11 1 0.000012919 0.000194228 0.000047995 12 1 0.000012906 -0.000194211 0.000047953 13 6 -0.000094757 0.000358180 0.000331813 14 1 0.000102573 0.000065248 0.000075942 15 1 -0.000053182 0.000038859 0.000033580 16 6 -0.000094985 -0.000358101 0.000331820 17 1 0.000102669 -0.000065303 0.000075976 18 1 -0.000053069 -0.000038823 0.000033615 19 8 0.000142913 -0.000000248 0.000257544 20 8 0.000142896 0.000000184 0.000257578 21 6 0.000102488 0.000000055 -0.000195435 22 1 0.000050967 -0.000000009 0.000031749 23 1 0.000056334 -0.000000002 -0.000012666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894702 RMS 0.000214939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881247 RMS 0.000135945 Search for a local minimum. Step number 7 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 5 6 7 DE= -4.19D-05 DEPred=-4.53D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 2.5985D+00 8.2368D-02 Trust test= 9.24D-01 RLast= 2.75D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00310 0.00633 0.00919 0.01328 Eigenvalues --- 0.01586 0.01907 0.02628 0.03120 0.03594 Eigenvalues --- 0.03958 0.04290 0.04356 0.04909 0.04984 Eigenvalues --- 0.05122 0.05135 0.05522 0.06891 0.07350 Eigenvalues --- 0.07638 0.07691 0.07855 0.07880 0.08292 Eigenvalues --- 0.08367 0.08615 0.09624 0.10074 0.10329 Eigenvalues --- 0.11599 0.11900 0.12046 0.15016 0.15982 Eigenvalues --- 0.16216 0.18861 0.20884 0.24078 0.25013 Eigenvalues --- 0.25371 0.26090 0.26516 0.28055 0.28328 Eigenvalues --- 0.32816 0.33360 0.33631 0.33959 0.33975 Eigenvalues --- 0.34020 0.34034 0.34066 0.34071 0.34094 Eigenvalues --- 0.34185 0.34254 0.37901 0.38236 0.40169 Eigenvalues --- 0.42125 0.42905 0.63618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.91139478D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92873 0.07127 Iteration 1 RMS(Cart)= 0.00168315 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86820 0.00026 0.00039 -0.00012 0.00028 2.86847 R2 2.53733 -0.00088 0.00011 -0.00151 -0.00140 2.53593 R3 2.03679 0.00012 -0.00009 0.00067 0.00058 2.03737 R4 2.93520 0.00044 0.00026 0.00069 0.00096 2.93616 R5 2.09165 0.00019 -0.00009 0.00075 0.00066 2.09231 R6 2.92910 0.00039 0.00017 0.00098 0.00116 2.93026 R7 2.86819 0.00026 0.00039 -0.00012 0.00028 2.86847 R8 2.93520 0.00044 0.00027 0.00069 0.00096 2.93616 R9 2.09165 0.00019 -0.00009 0.00075 0.00066 2.09231 R10 2.92910 0.00039 0.00017 0.00098 0.00115 2.93026 R11 2.03679 0.00012 -0.00009 0.00067 0.00058 2.03737 R12 2.09142 0.00005 -0.00007 0.00034 0.00027 2.09169 R13 2.94482 -0.00024 0.00005 -0.00086 -0.00081 2.94401 R14 2.72758 0.00029 -0.00003 0.00076 0.00073 2.72831 R15 2.09142 0.00005 -0.00007 0.00034 0.00027 2.09169 R16 2.72758 0.00029 -0.00003 0.00076 0.00073 2.72831 R17 2.08742 0.00014 0.00006 0.00021 0.00027 2.08769 R18 2.08556 0.00007 0.00010 -0.00011 -0.00001 2.08555 R19 2.91655 0.00040 0.00040 0.00084 0.00124 2.91779 R20 2.08742 0.00014 0.00006 0.00021 0.00027 2.08769 R21 2.08556 0.00007 0.00010 -0.00011 -0.00001 2.08555 R22 2.71897 -0.00001 -0.00001 -0.00003 -0.00004 2.71893 R23 2.71897 -0.00001 -0.00001 -0.00003 -0.00004 2.71893 R24 2.07684 0.00002 -0.00003 0.00012 0.00010 2.07694 R25 2.07713 0.00006 -0.00004 0.00024 0.00021 2.07733 A1 1.99949 0.00012 -0.00009 0.00042 0.00032 1.99981 A2 2.07769 0.00023 -0.00006 0.00152 0.00146 2.07915 A3 2.20590 -0.00035 0.00015 -0.00194 -0.00179 2.20411 A4 1.84491 -0.00008 -0.00005 0.00035 0.00030 1.84521 A5 1.97401 0.00008 -0.00001 0.00024 0.00023 1.97424 A6 1.87405 -0.00004 0.00029 -0.00122 -0.00094 1.87311 A7 1.92784 -0.00001 -0.00001 -0.00004 -0.00006 1.92779 A8 1.90798 0.00016 0.00001 0.00048 0.00049 1.90847 A9 1.93182 -0.00010 -0.00022 0.00020 -0.00002 1.93181 A10 1.84491 -0.00008 -0.00005 0.00035 0.00030 1.84522 A11 1.97401 0.00008 -0.00001 0.00024 0.00023 1.97424 A12 1.87405 -0.00004 0.00029 -0.00122 -0.00094 1.87311 A13 1.92784 -0.00001 -0.00001 -0.00004 -0.00006 1.92779 A14 1.90798 0.00016 0.00001 0.00048 0.00049 1.90847 A15 1.93183 -0.00010 -0.00022 0.00020 -0.00002 1.93181 A16 1.99949 0.00012 -0.00009 0.00042 0.00032 1.99981 A17 2.20590 -0.00035 0.00015 -0.00194 -0.00179 2.20411 A18 2.07769 0.00023 -0.00006 0.00152 0.00146 2.07915 A19 1.94979 0.00005 -0.00008 0.00082 0.00073 1.95052 A20 1.91429 -0.00002 -0.00005 0.00017 0.00012 1.91441 A21 1.95283 0.00006 0.00032 -0.00046 -0.00014 1.95269 A22 1.99227 -0.00007 -0.00013 -0.00032 -0.00045 1.99182 A23 1.81435 -0.00002 -0.00004 -0.00040 -0.00043 1.81392 A24 1.83565 -0.00001 0.00000 0.00008 0.00008 1.83573 A25 1.91429 -0.00002 -0.00005 0.00018 0.00013 1.91441 A26 1.94979 0.00005 -0.00008 0.00082 0.00073 1.95052 A27 1.95283 0.00006 0.00032 -0.00046 -0.00014 1.95269 A28 1.99227 -0.00007 -0.00013 -0.00032 -0.00045 1.99182 A29 1.83565 -0.00001 0.00000 0.00008 0.00008 1.83573 A30 1.81435 -0.00002 -0.00004 -0.00040 -0.00043 1.81392 A31 1.90718 0.00004 -0.00002 0.00021 0.00019 1.90736 A32 1.91156 0.00003 -0.00010 0.00025 0.00014 1.91171 A33 1.92017 -0.00013 -0.00010 -0.00017 -0.00027 1.91989 A34 1.85836 -0.00003 -0.00013 0.00028 0.00016 1.85852 A35 1.93644 0.00006 0.00019 -0.00026 -0.00007 1.93637 A36 1.92906 0.00003 0.00016 -0.00028 -0.00012 1.92894 A37 1.92017 -0.00013 -0.00010 -0.00017 -0.00027 1.91989 A38 1.90718 0.00004 -0.00002 0.00021 0.00019 1.90736 A39 1.91156 0.00003 -0.00011 0.00025 0.00014 1.91171 A40 1.93644 0.00006 0.00019 -0.00026 -0.00007 1.93637 A41 1.92906 0.00003 0.00016 -0.00028 -0.00012 1.92894 A42 1.85836 -0.00003 -0.00013 0.00028 0.00016 1.85852 A43 1.90923 0.00005 -0.00006 0.00078 0.00071 1.90995 A44 1.90923 0.00005 -0.00006 0.00078 0.00071 1.90995 A45 1.86841 -0.00007 0.00005 0.00000 0.00004 1.86845 A46 1.91282 0.00001 -0.00002 -0.00015 -0.00016 1.91266 A47 1.87322 0.00004 -0.00001 0.00031 0.00030 1.87352 A48 1.91283 0.00001 -0.00002 -0.00015 -0.00016 1.91266 A49 1.87322 0.00004 -0.00001 0.00031 0.00030 1.87351 A50 2.01735 -0.00003 0.00002 -0.00029 -0.00028 2.01707 D1 -1.03193 -0.00001 -0.00015 0.00070 0.00056 -1.03137 D2 3.13983 0.00001 -0.00010 0.00039 0.00029 3.14013 D3 1.00349 0.00012 -0.00002 0.00085 0.00083 1.00431 D4 2.12435 -0.00003 -0.00017 0.00104 0.00087 2.12522 D5 0.01293 -0.00001 -0.00012 0.00072 0.00060 0.01353 D6 -2.12342 0.00009 -0.00004 0.00118 0.00114 -2.12228 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -3.12564 -0.00003 -0.00002 0.00033 0.00030 -3.12534 D9 3.12564 0.00003 0.00002 -0.00032 -0.00029 3.12534 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.24958 -0.00002 0.00044 -0.00115 -0.00072 -1.25030 D12 0.97742 -0.00008 0.00017 -0.00082 -0.00065 0.97676 D13 3.00750 -0.00006 0.00033 -0.00089 -0.00056 3.00694 D14 0.89157 0.00002 0.00039 -0.00068 -0.00029 0.89128 D15 3.11857 -0.00004 0.00012 -0.00035 -0.00022 3.11834 D16 -1.13454 -0.00002 0.00029 -0.00041 -0.00013 -1.13467 D17 3.02131 -0.00001 0.00012 -0.00014 -0.00002 3.02129 D18 -1.03488 -0.00007 -0.00015 0.00019 0.00005 -1.03484 D19 0.99520 -0.00005 0.00002 0.00012 0.00014 0.99534 D20 -0.95506 0.00004 0.00001 -0.00041 -0.00040 -0.95546 D21 -3.08508 0.00002 -0.00015 -0.00011 -0.00025 -3.08533 D22 1.16861 0.00002 0.00008 -0.00071 -0.00063 1.16798 D23 1.03847 0.00000 0.00012 -0.00041 -0.00029 1.03818 D24 -1.09154 -0.00001 -0.00004 -0.00011 -0.00015 -1.09169 D25 -3.12104 -0.00002 0.00018 -0.00071 -0.00052 -3.12156 D26 -3.11737 0.00002 -0.00003 -0.00002 -0.00005 -3.11742 D27 1.03580 0.00001 -0.00019 0.00028 0.00009 1.03590 D28 -0.99370 0.00000 0.00004 -0.00031 -0.00028 -0.99397 D29 1.03193 0.00001 0.00015 -0.00072 -0.00057 1.03136 D30 -2.12435 0.00003 0.00017 -0.00104 -0.00087 -2.12522 D31 -3.13983 -0.00001 0.00010 -0.00040 -0.00031 -3.14013 D32 -0.01293 0.00001 0.00012 -0.00073 -0.00061 -0.01353 D33 -1.00348 -0.00012 0.00002 -0.00086 -0.00084 -1.00432 D34 2.12342 -0.00009 0.00004 -0.00119 -0.00114 2.12228 D35 -0.97741 0.00008 -0.00017 0.00082 0.00065 -0.97676 D36 1.24958 0.00002 -0.00044 0.00115 0.00072 1.25030 D37 -3.00749 0.00006 -0.00033 0.00089 0.00056 -3.00694 D38 -3.11856 0.00004 -0.00012 0.00034 0.00022 -3.11834 D39 -0.89157 -0.00002 -0.00039 0.00068 0.00029 -0.89128 D40 1.13454 0.00002 -0.00029 0.00041 0.00012 1.13467 D41 1.03489 0.00007 0.00015 -0.00020 -0.00005 1.03484 D42 -3.02130 0.00001 -0.00012 0.00014 0.00002 -3.02129 D43 -0.99519 0.00005 -0.00002 -0.00013 -0.00014 -0.99534 D44 3.08507 -0.00002 0.00014 0.00011 0.00025 3.08533 D45 -1.16862 -0.00002 -0.00008 0.00071 0.00063 -1.16799 D46 0.95506 -0.00004 -0.00001 0.00041 0.00040 0.95546 D47 1.09154 0.00001 0.00004 0.00011 0.00015 1.09169 D48 3.12103 0.00002 -0.00018 0.00071 0.00052 3.12156 D49 -1.03847 0.00000 -0.00012 0.00041 0.00029 -1.03818 D50 -1.03580 -0.00001 0.00019 -0.00028 -0.00010 -1.03590 D51 0.99369 0.00000 -0.00004 0.00031 0.00028 0.99397 D52 3.11737 -0.00002 0.00003 0.00002 0.00005 3.11742 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.20307 0.00000 0.00025 -0.00099 -0.00074 -2.20381 D55 2.10278 0.00006 0.00035 -0.00041 -0.00005 2.10273 D56 2.20306 0.00000 -0.00025 0.00099 0.00074 2.20381 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -1.97733 0.00006 0.00010 0.00059 0.00069 -1.97664 D59 -2.10279 -0.00006 -0.00035 0.00041 0.00006 -2.10273 D60 1.97733 -0.00006 -0.00010 -0.00058 -0.00069 1.97664 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.87065 -0.00004 -0.00001 -0.00259 -0.00260 -1.87325 D63 2.30575 -0.00012 -0.00006 -0.00309 -0.00314 2.30261 D64 0.20654 -0.00003 0.00010 -0.00258 -0.00248 0.20406 D65 1.87065 0.00004 0.00001 0.00259 0.00260 1.87325 D66 -0.20653 0.00003 -0.00010 0.00257 0.00247 -0.20406 D67 -2.30575 0.00012 0.00006 0.00308 0.00314 -2.30261 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11255 0.00000 0.00003 -0.00003 0.00001 2.11256 D70 -2.11322 0.00003 0.00009 -0.00002 0.00008 -2.11314 D71 -2.11255 0.00000 -0.00003 0.00003 0.00000 -2.11255 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.05741 0.00002 0.00006 0.00001 0.00007 2.05748 D74 2.11322 -0.00003 -0.00009 0.00002 -0.00008 2.11315 D75 -2.05741 -0.00002 -0.00006 -0.00001 -0.00007 -2.05748 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33942 -0.00007 0.00018 -0.00435 -0.00417 0.33526 D78 -1.73384 -0.00004 0.00019 -0.00409 -0.00391 -1.73775 D79 2.34590 -0.00004 0.00019 -0.00384 -0.00366 2.34225 D80 -0.33942 0.00007 -0.00018 0.00435 0.00417 -0.33526 D81 1.73384 0.00004 -0.00019 0.00409 0.00391 1.73775 D82 -2.34590 0.00004 -0.00019 0.00384 0.00366 -2.34225 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.011812 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-5.099543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872326 -0.670984 -0.773947 2 6 0 -0.673057 -1.302400 -0.090442 3 6 0 -0.673053 1.302402 -0.090477 4 6 0 -1.872326 0.670972 -0.773961 5 1 0 -2.634255 -1.309048 -1.191928 6 1 0 -2.634256 1.309026 -1.191954 7 6 0 0.572634 -0.778963 -0.857512 8 1 0 0.654444 -1.231349 -1.864399 9 6 0 0.572636 0.778940 -0.857534 10 1 0 0.654447 1.231298 -1.864434 11 1 0 -0.698384 2.409242 -0.103214 12 1 0 -0.698392 -2.409240 -0.103150 13 6 0 -0.639676 0.772035 1.366245 14 1 0 0.256291 1.166970 1.877870 15 1 0 -1.512500 1.158904 1.919873 16 6 0 -0.639681 -0.771993 1.366265 17 1 0 0.256282 -1.166919 1.877904 18 1 0 -1.512509 -1.158842 1.919901 19 8 0 1.804081 1.156989 -0.205564 20 8 0 1.804078 -1.156997 -0.205532 21 6 0 2.391175 0.000004 0.416404 22 1 0 2.156649 0.000019 1.490159 23 1 0 3.461194 -0.000001 0.164470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517930 0.000000 3 C 2.408245 2.604803 0.000000 4 C 1.341956 2.408245 1.517930 0.000000 5 H 1.078132 2.249359 3.446619 2.162339 0.000000 6 H 2.162339 3.446619 2.249359 1.078132 2.618074 7 C 2.448769 1.553747 2.544044 2.843786 3.267562 8 H 2.808498 2.216807 3.365850 3.345512 3.357647 9 C 2.843783 2.544043 1.553747 2.448771 3.841310 10 H 3.345507 3.365849 2.216807 2.808501 4.209653 11 H 3.363899 3.711750 1.107203 2.202186 4.331117 12 H 2.202186 1.107203 3.711750 3.363899 2.478594 13 C 2.860446 2.535021 1.550626 2.471866 3.854024 14 H 3.865388 3.291766 2.180920 3.436457 4.889742 15 H 3.276375 3.286951 2.183293 2.761212 4.127036 16 C 2.471867 1.550626 2.535020 2.860443 3.288025 17 H 3.436457 2.180920 3.291768 3.865386 4.218919 18 H 2.761212 2.183293 3.286948 3.276367 3.311247 19 O 4.144939 3.492573 2.484066 3.751701 5.172338 20 O 3.751700 2.484066 3.492572 4.144941 4.549165 21 C 4.477120 3.367888 3.367887 4.477121 5.436479 22 H 4.670017 3.493112 3.493111 4.670017 5.644467 23 H 5.456856 4.342033 4.342033 5.456858 6.380276 6 7 8 9 10 6 H 0.000000 7 C 3.841314 0.000000 8 H 4.209660 1.106873 0.000000 9 C 3.267565 1.557902 2.249829 0.000000 10 H 3.357654 2.249829 2.462647 1.106873 0.000000 11 H 2.478594 3.514129 4.264483 2.200540 2.513881 12 H 4.331117 2.200539 2.513880 3.514128 4.264482 13 C 3.288022 2.969913 4.015639 2.532773 3.510407 14 H 4.218917 3.371801 4.462627 2.780841 3.763975 15 H 3.311244 3.977056 4.972893 3.493730 4.361407 16 C 3.854019 2.532774 3.510407 2.969914 4.015639 17 H 4.889739 2.780844 3.763976 3.371805 4.462631 18 H 4.127025 3.493731 4.361407 3.977056 4.972892 19 O 4.549167 2.385248 3.126909 1.443761 2.019661 20 O 5.172341 1.443761 2.019661 2.385249 3.126909 21 C 5.436480 2.353029 3.120021 2.353029 3.120021 22 H 5.644466 2.937257 3.876332 2.937257 3.876332 23 H 6.380278 3.161489 3.675646 3.161489 3.675647 11 12 13 14 15 11 H 0.000000 12 H 4.818482 0.000000 13 C 2.200727 3.504722 0.000000 14 H 2.525736 4.198230 1.104758 0.000000 15 H 2.513764 4.181751 1.103627 1.769308 0.000000 16 C 3.504722 2.200728 1.544029 2.196380 2.190128 17 H 4.198231 2.525735 2.196379 2.333889 2.922295 18 H 4.181748 2.513766 2.190128 2.922297 2.317746 19 O 2.800168 4.357849 2.930993 2.595467 3.939187 20 O 4.357849 2.800169 3.487633 3.483824 4.569511 21 C 3.952190 3.952191 3.268683 2.838208 4.340754 22 H 4.061330 4.061332 2.903583 2.263504 3.871733 23 H 4.814374 4.814375 4.342515 3.816931 5.400198 16 17 18 19 20 16 C 0.000000 17 H 1.104758 0.000000 18 H 1.103628 1.769308 0.000000 19 O 3.487635 3.483830 4.569513 0.000000 20 O 2.930995 2.595472 3.939190 2.313987 0.000000 21 C 3.268686 2.838215 4.340758 1.438798 1.438798 22 H 2.903586 2.263512 3.871738 2.082873 2.082874 23 H 4.342518 3.816938 5.400202 2.054647 2.054647 21 22 23 21 C 0.000000 22 H 1.099069 0.000000 23 H 1.099278 1.859917 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 2.020588 0.670979 -0.659579 2 6 0 0.792353 1.302401 -0.029613 3 6 0 0.792353 -1.302401 -0.029617 4 6 0 2.020590 -0.670977 -0.659577 5 1 0 2.800202 1.309038 -1.043573 6 1 0 2.800206 -1.309036 -1.043568 7 6 0 -0.418311 0.778953 -0.850845 8 1 0 -0.455656 1.231327 -1.860365 9 6 0 -0.418311 -0.778949 -0.850848 10 1 0 -0.455655 -1.231319 -1.860370 11 1 0 0.818222 -2.409241 -0.041212 12 1 0 0.818223 2.409241 -0.041204 13 6 0 0.694791 -0.772017 1.424211 14 1 0 -0.222858 -1.166946 1.895847 15 1 0 1.542362 -1.158878 2.015782 16 6 0 0.694794 0.772012 1.424213 17 1 0 -0.222852 1.166943 1.895853 18 1 0 1.542368 1.158868 2.015783 19 8 0 -1.677300 -1.156993 -0.253793 20 8 0 -1.677300 1.156994 -0.253788 21 6 0 -2.291242 -0.000001 0.341676 22 1 0 -2.104278 -0.000003 1.424726 23 1 0 -3.349115 0.000000 0.042817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9943074 1.1847974 1.0824744 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 389.1788962792 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000268 0.000000 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) = -0.113668826979 A.U. after 9 cycles NFock= 8 Conv=0.62D-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 0.000062959 -0.000108959 -0.000019833 2 6 -0.000043954 0.000014329 -0.000036827 3 6 -0.000044117 -0.000014333 -0.000036661 4 6 0.000063394 0.000108972 -0.000020606 5 1 -0.000055245 0.000058113 -0.000024431 6 1 -0.000055206 -0.000058110 -0.000024474 7 6 -0.000015158 0.000121209 -0.000053467 8 1 0.000011861 0.000029449 0.000023625 9 6 -0.000015253 -0.000121154 -0.000053324 10 1 0.000011833 -0.000029437 0.000023641 11 1 0.000025347 -0.000034491 0.000051722 12 1 0.000025310 0.000034502 0.000051771 13 6 0.000070831 0.000103226 0.000027938 14 1 0.000021032 0.000005724 -0.000018777 15 1 -0.000016836 0.000026467 -0.000016395 16 6 0.000070840 -0.000103295 0.000027816 17 1 0.000021099 -0.000005780 -0.000018767 18 1 -0.000016791 -0.000026443 -0.000016461 19 8 -0.000014251 0.000038958 0.000187064 20 8 -0.000014319 -0.000038977 0.000187114 21 6 -0.000119519 0.000000034 -0.000212750 22 1 0.000032970 -0.000000017 -0.000003924 23 1 -0.000006827 0.000000012 -0.000023996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212750 RMS 0.000062909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100562 RMS 0.000032375 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -5.77D-06 DEPred=-5.10D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 2.5985D+00 4.0322D-02 Trust test= 1.13D+00 RLast= 1.34D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00310 0.00633 0.00919 0.01082 Eigenvalues --- 0.01452 0.01909 0.02629 0.03120 0.03593 Eigenvalues --- 0.03957 0.04290 0.04366 0.04909 0.04999 Eigenvalues --- 0.05106 0.05134 0.05581 0.06893 0.07276 Eigenvalues --- 0.07690 0.07712 0.07852 0.07968 0.08370 Eigenvalues --- 0.08434 0.08641 0.09583 0.10102 0.10334 Eigenvalues --- 0.11600 0.11930 0.12045 0.13931 0.15981 Eigenvalues --- 0.16217 0.18862 0.21458 0.23970 0.25013 Eigenvalues --- 0.25186 0.26090 0.26516 0.28228 0.29086 Eigenvalues --- 0.33178 0.33362 0.33747 0.33975 0.34020 Eigenvalues --- 0.34028 0.34052 0.34066 0.34094 0.34124 Eigenvalues --- 0.34254 0.34255 0.37909 0.38732 0.39746 Eigenvalues --- 0.42913 0.44851 0.65647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.01315499D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16622 -0.14966 -0.01656 Iteration 1 RMS(Cart)= 0.00086786 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86847 0.00001 -0.00005 -0.00011 -0.00015 2.86832 R2 2.53593 0.00003 -0.00026 0.00012 -0.00014 2.53579 R3 2.03737 0.00001 0.00012 0.00012 0.00024 2.03761 R4 2.93616 -0.00007 0.00010 -0.00032 -0.00022 2.93594 R5 2.09231 -0.00004 0.00013 -0.00006 0.00007 2.09238 R6 2.93026 -0.00002 0.00015 -0.00006 0.00009 2.93035 R7 2.86847 0.00001 -0.00005 -0.00011 -0.00016 2.86832 R8 2.93616 -0.00007 0.00010 -0.00032 -0.00022 2.93594 R9 2.09231 -0.00004 0.00013 -0.00006 0.00007 2.09238 R10 2.93026 -0.00002 0.00015 -0.00006 0.00009 2.93035 R11 2.03737 0.00001 0.00012 0.00012 0.00024 2.03761 R12 2.09169 -0.00003 0.00006 -0.00007 -0.00001 2.09167 R13 2.94401 -0.00009 -0.00015 -0.00040 -0.00055 2.94346 R14 2.72831 -0.00001 0.00013 0.00003 0.00016 2.72847 R15 2.09169 -0.00003 0.00006 -0.00007 -0.00001 2.09167 R16 2.72831 -0.00001 0.00013 0.00003 0.00016 2.72847 R17 2.08769 0.00001 0.00003 0.00002 0.00005 2.08774 R18 2.08555 0.00001 -0.00002 -0.00001 -0.00003 2.08552 R19 2.91779 0.00009 0.00011 0.00041 0.00052 2.91831 R20 2.08769 0.00001 0.00003 0.00002 0.00005 2.08774 R21 2.08555 0.00001 -0.00002 -0.00001 -0.00003 2.08552 R22 2.71893 -0.00008 0.00000 -0.00024 -0.00024 2.71869 R23 2.71893 -0.00008 0.00000 -0.00024 -0.00024 2.71869 R24 2.07694 -0.00001 0.00002 -0.00001 0.00001 2.07695 R25 2.07733 0.00000 0.00004 0.00002 0.00007 2.07740 A1 1.99981 -0.00001 0.00008 -0.00004 0.00004 1.99985 A2 2.07915 0.00009 0.00026 0.00082 0.00108 2.08023 A3 2.20411 -0.00008 -0.00033 -0.00079 -0.00112 2.20299 A4 1.84521 -0.00001 0.00006 0.00012 0.00018 1.84539 A5 1.97424 0.00001 0.00004 0.00041 0.00045 1.97469 A6 1.87311 0.00006 -0.00022 0.00046 0.00024 1.87335 A7 1.92779 0.00002 -0.00001 -0.00001 -0.00002 1.92777 A8 1.90847 -0.00005 0.00008 -0.00055 -0.00047 1.90800 A9 1.93181 -0.00003 0.00005 -0.00042 -0.00037 1.93144 A10 1.84522 -0.00001 0.00006 0.00011 0.00017 1.84539 A11 1.97424 0.00001 0.00004 0.00041 0.00045 1.97469 A12 1.87311 0.00006 -0.00022 0.00047 0.00024 1.87336 A13 1.92779 0.00002 -0.00001 -0.00001 -0.00002 1.92777 A14 1.90847 -0.00005 0.00008 -0.00055 -0.00047 1.90800 A15 1.93181 -0.00003 0.00005 -0.00042 -0.00037 1.93144 A16 1.99981 -0.00001 0.00008 -0.00004 0.00004 1.99985 A17 2.20411 -0.00008 -0.00033 -0.00079 -0.00112 2.20299 A18 2.07915 0.00009 0.00026 0.00082 0.00108 2.08023 A19 1.95052 0.00001 0.00014 0.00026 0.00040 1.95092 A20 1.91441 0.00002 0.00003 0.00008 0.00011 1.91453 A21 1.95269 -0.00006 -0.00010 -0.00067 -0.00077 1.95192 A22 1.99182 -0.00002 -0.00004 -0.00001 -0.00006 1.99176 A23 1.81392 0.00001 -0.00006 0.00005 -0.00001 1.81390 A24 1.83573 0.00002 0.00001 0.00024 0.00026 1.83599 A25 1.91441 0.00002 0.00003 0.00008 0.00011 1.91453 A26 1.95052 0.00001 0.00014 0.00026 0.00040 1.95092 A27 1.95269 -0.00006 -0.00010 -0.00067 -0.00076 1.95192 A28 1.99182 -0.00002 -0.00004 -0.00001 -0.00006 1.99176 A29 1.83573 0.00002 0.00001 0.00025 0.00026 1.83599 A30 1.81392 0.00001 -0.00006 0.00005 -0.00001 1.81390 A31 1.90736 -0.00001 0.00004 -0.00023 -0.00019 1.90717 A32 1.91171 -0.00001 0.00005 -0.00015 -0.00010 1.91160 A33 1.91989 -0.00002 -0.00002 -0.00010 -0.00012 1.91977 A34 1.85852 0.00001 0.00006 0.00026 0.00032 1.85884 A35 1.93637 0.00001 -0.00006 -0.00005 -0.00011 1.93626 A36 1.92894 0.00002 -0.00006 0.00027 0.00021 1.92915 A37 1.91989 -0.00002 -0.00002 -0.00010 -0.00012 1.91977 A38 1.90736 -0.00001 0.00004 -0.00023 -0.00019 1.90717 A39 1.91171 -0.00001 0.00005 -0.00015 -0.00010 1.91160 A40 1.93637 0.00001 -0.00006 -0.00005 -0.00011 1.93626 A41 1.92894 0.00002 -0.00006 0.00027 0.00021 1.92915 A42 1.85852 0.00001 0.00006 0.00026 0.00032 1.85884 A43 1.90995 -0.00007 0.00013 -0.00004 0.00009 1.91004 A44 1.90995 -0.00007 0.00013 -0.00004 0.00009 1.91004 A45 1.86845 0.00010 0.00000 0.00080 0.00079 1.86925 A46 1.91266 -0.00002 -0.00002 -0.00017 -0.00019 1.91247 A47 1.87352 -0.00002 0.00005 -0.00006 0.00000 1.87351 A48 1.91266 -0.00002 -0.00002 -0.00017 -0.00019 1.91247 A49 1.87351 -0.00002 0.00005 -0.00005 0.00000 1.87351 A50 2.01707 0.00000 -0.00005 -0.00026 -0.00031 2.01677 D1 -1.03137 0.00001 0.00013 0.00018 0.00030 -1.03107 D2 3.14013 -0.00001 0.00007 -0.00012 -0.00005 3.14007 D3 1.00431 -0.00002 0.00014 -0.00018 -0.00004 1.00428 D4 2.12522 0.00002 0.00018 0.00033 0.00051 2.12573 D5 0.01353 0.00000 0.00013 0.00002 0.00015 0.01369 D6 -2.12228 -0.00001 0.00020 -0.00003 0.00017 -2.12211 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D8 -3.12534 0.00001 0.00006 0.00014 0.00020 -3.12514 D9 3.12534 -0.00001 -0.00005 -0.00017 -0.00022 3.12512 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25030 0.00000 -0.00022 -0.00032 -0.00054 -1.25084 D12 0.97676 0.00001 -0.00015 -0.00007 -0.00022 0.97654 D13 3.00694 0.00001 -0.00017 -0.00012 -0.00029 3.00665 D14 0.89128 0.00001 -0.00014 0.00024 0.00010 0.89138 D15 3.11834 0.00002 -0.00007 0.00048 0.00042 3.11876 D16 -1.13467 0.00003 -0.00009 0.00044 0.00035 -1.13432 D17 3.02129 -0.00004 -0.00003 -0.00066 -0.00069 3.02060 D18 -1.03484 -0.00004 0.00004 -0.00041 -0.00037 -1.03521 D19 0.99534 -0.00003 0.00002 -0.00046 -0.00044 0.99490 D20 -0.95546 0.00002 -0.00007 0.00021 0.00014 -0.95533 D21 -3.08533 0.00002 -0.00001 0.00048 0.00047 -3.08486 D22 1.16798 0.00002 -0.00012 0.00037 0.00025 1.16824 D23 1.03818 0.00001 -0.00008 0.00031 0.00024 1.03841 D24 -1.09169 0.00001 -0.00002 0.00058 0.00057 -1.09112 D25 -3.12156 0.00002 -0.00013 0.00048 0.00035 -3.12121 D26 -3.11742 -0.00001 0.00000 -0.00034 -0.00034 -3.11776 D27 1.03590 -0.00001 0.00006 -0.00007 -0.00001 1.03589 D28 -0.99397 -0.00001 -0.00005 -0.00017 -0.00022 -0.99420 D29 1.03136 -0.00001 -0.00013 -0.00014 -0.00027 1.03109 D30 -2.12522 -0.00002 -0.00019 -0.00032 -0.00050 -2.12572 D31 -3.14013 0.00001 -0.00007 0.00015 0.00008 -3.14005 D32 -0.01353 0.00000 -0.00013 -0.00002 -0.00015 -0.01368 D33 -1.00432 0.00002 -0.00014 0.00021 0.00007 -1.00425 D34 2.12228 0.00001 -0.00020 0.00004 -0.00016 2.12212 D35 -0.97676 -0.00001 0.00015 0.00008 0.00022 -0.97654 D36 1.25030 0.00000 0.00022 0.00032 0.00054 1.25084 D37 -3.00694 -0.00001 0.00017 0.00012 0.00029 -3.00665 D38 -3.11834 -0.00002 0.00006 -0.00048 -0.00041 -3.11876 D39 -0.89128 -0.00001 0.00014 -0.00023 -0.00010 -0.89138 D40 1.13467 -0.00003 0.00009 -0.00043 -0.00034 1.13432 D41 1.03484 0.00004 -0.00004 0.00042 0.00037 1.03521 D42 -3.02129 0.00004 0.00003 0.00066 0.00069 -3.02060 D43 -0.99534 0.00003 -0.00002 0.00046 0.00044 -0.99490 D44 3.08533 -0.00002 0.00001 -0.00047 -0.00046 3.08487 D45 -1.16799 -0.00002 0.00012 -0.00037 -0.00025 -1.16823 D46 0.95546 -0.00002 0.00007 -0.00020 -0.00013 0.95533 D47 1.09169 -0.00001 0.00002 -0.00057 -0.00056 1.09113 D48 3.12156 -0.00002 0.00013 -0.00047 -0.00034 3.12121 D49 -1.03818 -0.00001 0.00008 -0.00030 -0.00023 -1.03841 D50 -1.03590 0.00001 -0.00006 0.00008 0.00002 -1.03588 D51 0.99397 0.00001 0.00005 0.00018 0.00023 0.99421 D52 3.11742 0.00001 0.00000 0.00035 0.00035 3.11777 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -2.20381 -0.00002 -0.00018 -0.00041 -0.00059 -2.20440 D55 2.10273 -0.00004 -0.00009 -0.00061 -0.00070 2.10203 D56 2.20381 0.00002 0.00018 0.00040 0.00059 2.20439 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -1.97664 -0.00002 0.00009 -0.00020 -0.00011 -1.97676 D59 -2.10273 0.00004 0.00009 0.00060 0.00070 -2.10204 D60 1.97664 0.00002 -0.00009 0.00020 0.00011 1.97675 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.87325 -0.00004 -0.00043 -0.00182 -0.00225 -1.87550 D63 2.30261 -0.00003 -0.00051 -0.00181 -0.00232 2.30029 D64 0.20406 -0.00003 -0.00044 -0.00193 -0.00236 0.20170 D65 1.87325 0.00004 0.00043 0.00183 0.00225 1.87551 D66 -0.20406 0.00003 0.00043 0.00193 0.00237 -0.20169 D67 -2.30261 0.00003 0.00051 0.00182 0.00233 -2.30029 D68 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D69 2.11256 -0.00001 -0.00001 -0.00039 -0.00040 2.11216 D70 -2.11314 0.00002 -0.00001 0.00007 0.00006 -2.11308 D71 -2.11255 0.00001 0.00001 0.00037 0.00038 -2.11217 D72 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D73 2.05748 0.00003 0.00000 0.00046 0.00045 2.05794 D74 2.11315 -0.00002 0.00001 -0.00009 -0.00008 2.11307 D75 -2.05748 -0.00003 0.00000 -0.00047 -0.00047 -2.05795 D76 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 0.33526 -0.00003 -0.00073 -0.00309 -0.00382 0.33143 D78 -1.73775 -0.00005 -0.00069 -0.00325 -0.00395 -1.74169 D79 2.34225 -0.00002 -0.00065 -0.00279 -0.00344 2.33881 D80 -0.33526 0.00003 0.00074 0.00309 0.00382 -0.33143 D81 1.73775 0.00005 0.00069 0.00325 0.00394 1.74169 D82 -2.34225 0.00002 0.00065 0.00279 0.00344 -2.33881 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005803 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-1.181371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872513 -0.670947 -0.774231 2 6 0 -0.673402 -1.302381 -0.090647 3 6 0 -0.673398 1.302385 -0.090683 4 6 0 -1.872506 0.670935 -0.774259 5 1 0 -2.635203 -1.308111 -1.192522 6 1 0 -2.635190 1.308090 -1.192575 7 6 0 0.572486 -0.778817 -0.857078 8 1 0 0.655337 -1.231141 -1.863900 9 6 0 0.572490 0.778797 -0.857096 10 1 0 0.655346 1.231097 -1.863928 11 1 0 -0.698371 2.409273 -0.103143 12 1 0 -0.698378 -2.409270 -0.103077 13 6 0 -0.639819 0.772174 1.366142 14 1 0 0.256475 1.167013 1.877329 15 1 0 -1.512527 1.159249 1.919775 16 6 0 -0.639815 -0.772132 1.366163 17 1 0 0.256482 -1.166954 1.877356 18 1 0 -1.512520 -1.159196 1.919810 19 8 0 1.803172 1.157224 -0.203722 20 8 0 1.803168 -1.157234 -0.203698 21 6 0 2.391492 0.000001 0.416343 22 1 0 2.159719 0.000012 1.490702 23 1 0 3.460972 -0.000004 0.161983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517848 0.000000 3 C 2.408142 2.604766 0.000000 4 C 1.341881 2.408143 1.517848 0.000000 5 H 1.078259 2.250072 3.446362 2.161775 0.000000 6 H 2.161775 3.446362 2.250072 1.078259 2.616200 7 C 2.448779 1.553632 2.543813 2.843698 3.268324 8 H 2.809132 2.216991 3.365797 3.345923 3.359215 9 C 2.843706 2.543814 1.553631 2.448775 3.841482 10 H 3.345935 3.365800 2.216990 2.809127 4.210235 11 H 3.364034 3.711759 1.107240 2.202455 4.330936 12 H 2.202455 1.107240 3.711759 3.364034 2.480067 13 C 2.860651 2.535180 1.550674 2.472060 3.854335 14 H 3.865417 3.291733 2.180840 3.436505 4.889992 15 H 3.276716 3.287180 2.183246 2.761494 4.127306 16 C 2.472057 1.550673 2.535182 2.860659 3.288725 17 H 3.436503 2.180840 3.291730 3.865422 4.219706 18 H 2.761492 2.183245 3.287185 3.276732 3.311979 19 O 4.144677 3.492257 2.483395 3.751346 5.172502 20 O 3.751348 2.483394 3.492259 4.144673 4.549689 21 C 4.477652 3.368502 3.368506 4.477651 5.437578 22 H 4.673222 3.496207 3.496213 4.673224 5.648199 23 H 5.456439 4.342010 4.342013 5.456436 6.380374 6 7 8 9 10 6 H 0.000000 7 C 3.841473 0.000000 8 H 4.210218 1.106866 0.000000 9 C 3.268318 1.557614 2.249527 0.000000 10 H 3.359206 2.249526 2.462238 1.106866 0.000000 11 H 2.480067 3.513888 4.264435 2.200451 2.514163 12 H 4.330936 2.200452 2.514165 3.513890 4.264439 13 C 3.288730 2.969504 4.015453 2.532295 3.510187 14 H 4.219708 3.370919 4.461729 2.779866 3.763006 15 H 3.311985 3.976718 4.972906 3.493286 4.361335 16 C 3.854346 2.532295 3.510187 2.969502 4.015453 17 H 4.889998 2.779863 3.763005 3.370910 4.461721 18 H 4.127327 3.493285 4.361335 3.976718 4.972909 19 O 4.549686 2.385313 3.126980 1.443843 2.019715 20 O 5.172496 1.443843 2.019715 2.385312 3.126977 21 C 5.437577 2.353070 3.119207 2.353070 3.119205 22 H 5.648203 2.939039 3.877145 2.939040 3.877145 23 H 6.380370 3.160441 3.673076 3.160440 3.673073 11 12 13 14 15 11 H 0.000000 12 H 4.818543 0.000000 13 C 2.200528 3.504799 0.000000 14 H 2.525315 4.198041 1.104786 0.000000 15 H 2.513485 4.181997 1.103611 1.769528 0.000000 16 C 3.504801 2.200527 1.544306 2.196567 2.190513 17 H 4.198038 2.525316 2.196568 2.333967 2.922741 18 H 4.182003 2.513481 2.190512 2.922737 2.318445 19 O 2.799189 4.357495 2.929324 2.592902 3.937398 20 O 4.357497 2.799187 3.486430 3.482105 4.568267 21 C 3.952431 3.952426 3.269130 2.838080 4.341144 22 H 4.063688 4.063679 2.906744 2.265770 3.874704 23 H 4.814046 4.814043 4.343125 3.817479 5.400870 16 17 18 19 20 16 C 0.000000 17 H 1.104786 0.000000 18 H 1.103611 1.769528 0.000000 19 O 3.486422 3.482089 4.568260 0.000000 20 O 2.929323 2.592898 3.937395 2.314458 0.000000 21 C 3.269123 2.838065 4.341135 1.438669 1.438669 22 H 2.906735 2.265750 3.874692 2.082628 2.082628 23 H 4.343119 3.817465 5.400862 2.054560 2.054560 21 22 23 21 C 0.000000 22 H 1.099075 0.000000 23 H 1.099312 1.859772 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 2.020946 0.670941 -0.658985 2 6 0 0.792501 1.302383 -0.029647 3 6 0 0.792503 -1.302383 -0.029645 4 6 0 2.020943 -0.670940 -0.658994 5 1 0 2.801556 1.308101 -1.042806 6 1 0 2.801549 -1.308099 -1.042821 7 6 0 -0.417913 0.778804 -0.850949 8 1 0 -0.455716 1.231114 -1.860473 9 6 0 -0.417913 -0.778810 -0.850944 10 1 0 -0.455719 -1.231125 -1.860466 11 1 0 0.818010 -2.409272 -0.040961 12 1 0 0.818005 2.409272 -0.040966 13 6 0 0.693892 -0.772151 1.424218 14 1 0 -0.224336 -1.166984 1.894872 15 1 0 1.541005 -1.159216 2.016281 16 6 0 0.693885 0.772155 1.424217 17 1 0 -0.224349 1.166982 1.894864 18 1 0 1.540992 1.159229 2.016282 19 8 0 -1.676547 -1.157230 -0.253181 20 8 0 -1.676549 1.157228 -0.253191 21 6 0 -2.291975 0.000001 0.339973 22 1 0 -2.108417 0.000006 1.423611 23 1 0 -3.349028 -0.000001 0.038102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945911 1.1849659 1.0824804 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 389.1872797180 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000190 0.000000 Ang= 0.02 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) = -0.113670395097 A.U. after 9 cycles NFock= 8 Conv=0.49D-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 -0.000004702 -0.000226715 -0.000035323 2 6 -0.000081770 -0.000052881 0.000002629 3 6 -0.000081318 0.000052853 0.000002204 4 6 -0.000006035 0.000226651 -0.000033146 5 1 0.000042957 -0.000002153 0.000022169 6 1 0.000042999 0.000002149 0.000022081 7 6 0.000055817 0.000002708 -0.000076984 8 1 -0.000013508 0.000015117 0.000016810 9 6 0.000055916 -0.000002810 -0.000077133 10 1 -0.000013440 -0.000015100 0.000016712 11 1 -0.000006502 -0.000049075 0.000017462 12 1 -0.000006430 0.000049065 0.000017327 13 6 0.000037225 -0.000052612 0.000017091 14 1 -0.000005197 -0.000005540 -0.000009375 15 1 -0.000001976 -0.000001261 -0.000004187 16 6 0.000037005 0.000052840 0.000017344 17 1 -0.000005236 0.000005592 -0.000009348 18 1 -0.000001976 0.000001232 -0.000004039 19 8 -0.000030527 0.000025973 0.000106753 20 8 -0.000030476 -0.000026053 0.000106733 21 6 -0.000007737 0.000000030 -0.000099736 22 1 0.000017796 0.000000008 0.000005217 23 1 0.000007116 -0.000000020 -0.000021261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226715 RMS 0.000053822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193981 RMS 0.000022602 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.57D-06 DEPred=-1.18D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 2.5985D+00 3.4801D-02 Trust test= 1.33D+00 RLast= 1.16D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00310 0.00573 0.00633 0.00919 Eigenvalues --- 0.01412 0.01912 0.02664 0.03122 0.03593 Eigenvalues --- 0.03956 0.04291 0.04465 0.04909 0.04987 Eigenvalues --- 0.05092 0.05131 0.05574 0.06895 0.07249 Eigenvalues --- 0.07689 0.07764 0.07851 0.07954 0.08376 Eigenvalues --- 0.08576 0.08677 0.09795 0.10032 0.10339 Eigenvalues --- 0.11606 0.12049 0.12050 0.15325 0.15980 Eigenvalues --- 0.16212 0.18864 0.21369 0.24276 0.25012 Eigenvalues --- 0.25453 0.26090 0.26517 0.28231 0.30119 Eigenvalues --- 0.33349 0.33527 0.33847 0.33975 0.34015 Eigenvalues --- 0.34020 0.34035 0.34066 0.34094 0.34218 Eigenvalues --- 0.34254 0.34530 0.37917 0.38547 0.40565 Eigenvalues --- 0.42920 0.45674 0.71412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.90620778D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46753 -0.43363 -0.03313 -0.00077 Iteration 1 RMS(Cart)= 0.00117266 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86832 -0.00004 -0.00007 -0.00026 -0.00032 2.86799 R2 2.53579 0.00019 -0.00011 0.00030 0.00018 2.53597 R3 2.03761 -0.00004 0.00013 -0.00011 0.00003 2.03764 R4 2.93594 0.00003 -0.00007 0.00023 0.00016 2.93610 R5 2.09238 -0.00005 0.00006 -0.00010 -0.00004 2.09234 R6 2.93035 0.00001 0.00008 0.00010 0.00018 2.93052 R7 2.86832 -0.00004 -0.00007 -0.00026 -0.00032 2.86799 R8 2.93594 0.00003 -0.00007 0.00024 0.00017 2.93610 R9 2.09238 -0.00005 0.00006 -0.00010 -0.00004 2.09234 R10 2.93035 0.00001 0.00008 0.00009 0.00017 2.93052 R11 2.03761 -0.00004 0.00013 -0.00011 0.00003 2.03764 R12 2.09167 -0.00002 0.00000 -0.00004 -0.00003 2.09164 R13 2.94346 0.00002 -0.00028 0.00006 -0.00022 2.94324 R14 2.72847 0.00001 0.00010 0.00010 0.00020 2.72866 R15 2.09167 -0.00002 0.00000 -0.00004 -0.00003 2.09164 R16 2.72847 0.00001 0.00010 0.00010 0.00020 2.72866 R17 2.08774 -0.00001 0.00003 -0.00003 0.00001 2.08775 R18 2.08552 0.00000 -0.00002 -0.00002 -0.00004 2.08548 R19 2.91831 -0.00004 0.00028 -0.00036 -0.00008 2.91824 R20 2.08774 -0.00001 0.00003 -0.00003 0.00001 2.08775 R21 2.08552 0.00000 -0.00002 -0.00002 -0.00004 2.08548 R22 2.71869 -0.00002 -0.00012 -0.00001 -0.00013 2.71856 R23 2.71869 -0.00002 -0.00012 -0.00001 -0.00013 2.71856 R24 2.07695 0.00000 0.00001 0.00003 0.00004 2.07699 R25 2.07740 0.00001 0.00004 0.00008 0.00012 2.07752 A1 1.99985 -0.00002 0.00003 -0.00002 0.00001 1.99986 A2 2.08023 -0.00002 0.00055 -0.00007 0.00049 2.08072 A3 2.20299 0.00004 -0.00059 0.00009 -0.00050 2.20249 A4 1.84539 0.00000 0.00009 -0.00012 -0.00002 1.84537 A5 1.97469 -0.00001 0.00022 -0.00003 0.00018 1.97487 A6 1.87335 0.00003 0.00008 0.00021 0.00029 1.87364 A7 1.92777 0.00001 -0.00001 0.00015 0.00014 1.92790 A8 1.90800 -0.00003 -0.00020 -0.00007 -0.00028 1.90772 A9 1.93144 0.00000 -0.00017 -0.00013 -0.00030 1.93113 A10 1.84539 0.00000 0.00009 -0.00010 -0.00001 1.84538 A11 1.97469 -0.00001 0.00022 -0.00003 0.00018 1.97487 A12 1.87336 0.00003 0.00008 0.00020 0.00028 1.87363 A13 1.92777 0.00001 -0.00001 0.00015 0.00014 1.92790 A14 1.90800 -0.00003 -0.00020 -0.00008 -0.00028 1.90772 A15 1.93144 0.00000 -0.00017 -0.00013 -0.00031 1.93113 A16 1.99985 -0.00002 0.00003 -0.00002 0.00001 1.99986 A17 2.20299 0.00004 -0.00059 0.00009 -0.00050 2.20249 A18 2.08023 -0.00002 0.00055 -0.00007 0.00049 2.08072 A19 1.95092 0.00000 0.00021 -0.00003 0.00019 1.95111 A20 1.91453 0.00000 0.00006 -0.00005 0.00001 1.91453 A21 1.95192 -0.00001 -0.00037 -0.00015 -0.00052 1.95140 A22 1.99176 0.00001 -0.00004 -0.00001 -0.00005 1.99171 A23 1.81390 0.00001 -0.00002 0.00015 0.00013 1.81403 A24 1.83599 0.00000 0.00012 0.00010 0.00023 1.83621 A25 1.91453 0.00000 0.00006 -0.00005 0.00001 1.91454 A26 1.95092 0.00000 0.00021 -0.00002 0.00019 1.95111 A27 1.95192 -0.00001 -0.00037 -0.00016 -0.00053 1.95140 A28 1.99176 0.00001 -0.00004 -0.00001 -0.00005 1.99171 A29 1.83599 0.00000 0.00012 0.00010 0.00022 1.83621 A30 1.81390 0.00001 -0.00002 0.00015 0.00013 1.81403 A31 1.90717 -0.00001 -0.00008 0.00000 -0.00008 1.90709 A32 1.91160 -0.00001 -0.00004 0.00002 -0.00002 1.91158 A33 1.91977 0.00002 -0.00006 0.00004 -0.00002 1.91975 A34 1.85884 0.00001 0.00016 0.00009 0.00024 1.85908 A35 1.93626 0.00000 -0.00005 -0.00006 -0.00012 1.93614 A36 1.92915 -0.00001 0.00009 -0.00009 0.00000 1.92915 A37 1.91977 0.00002 -0.00006 0.00005 -0.00002 1.91976 A38 1.90717 -0.00001 -0.00008 0.00000 -0.00008 1.90709 A39 1.91160 -0.00001 -0.00004 0.00002 -0.00002 1.91158 A40 1.93626 0.00000 -0.00005 -0.00007 -0.00012 1.93614 A41 1.92915 -0.00001 0.00009 -0.00009 0.00001 1.92915 A42 1.85884 0.00001 0.00016 0.00008 0.00024 1.85908 A43 1.91004 -0.00001 0.00007 0.00023 0.00029 1.91033 A44 1.91004 -0.00001 0.00007 0.00023 0.00029 1.91033 A45 1.86925 0.00004 0.00037 0.00041 0.00078 1.87003 A46 1.91247 -0.00001 -0.00010 -0.00017 -0.00026 1.91221 A47 1.87351 0.00000 0.00001 0.00004 0.00005 1.87356 A48 1.91247 -0.00001 -0.00010 -0.00017 -0.00026 1.91221 A49 1.87351 0.00000 0.00001 0.00003 0.00005 1.87356 A50 2.01677 0.00000 -0.00015 -0.00010 -0.00025 2.01652 D1 -1.03107 -0.00001 0.00016 -0.00020 -0.00004 -1.03111 D2 3.14007 -0.00001 -0.00001 -0.00029 -0.00030 3.13977 D3 1.00428 -0.00003 0.00001 -0.00025 -0.00024 1.00404 D4 2.12573 0.00000 0.00027 -0.00010 0.00017 2.12590 D5 0.01369 0.00000 0.00009 -0.00019 -0.00009 0.01359 D6 -2.12211 -0.00002 0.00012 -0.00015 -0.00003 -2.12214 D7 -0.00002 0.00000 -0.00001 0.00008 0.00007 0.00005 D8 -3.12514 0.00001 0.00010 0.00007 0.00017 -3.12497 D9 3.12512 -0.00001 -0.00011 -0.00003 -0.00015 3.12498 D10 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D11 -1.25084 0.00001 -0.00028 0.00019 -0.00009 -1.25093 D12 0.97654 0.00002 -0.00013 0.00012 -0.00001 0.97653 D13 3.00665 0.00002 -0.00016 0.00012 -0.00004 3.00661 D14 0.89138 0.00000 0.00003 0.00016 0.00019 0.89158 D15 3.11876 0.00001 0.00019 0.00009 0.00028 3.11904 D16 -1.13432 0.00001 0.00016 0.00009 0.00025 -1.13407 D17 3.02060 -0.00001 -0.00032 0.00004 -0.00028 3.02032 D18 -1.03521 0.00000 -0.00017 -0.00003 -0.00020 -1.03541 D19 0.99490 0.00000 -0.00020 -0.00003 -0.00023 0.99467 D20 -0.95533 0.00000 0.00005 0.00012 0.00017 -0.95515 D21 -3.08486 0.00000 0.00021 0.00018 0.00039 -3.08447 D22 1.16824 0.00000 0.00010 0.00006 0.00016 1.16840 D23 1.03841 0.00001 0.00010 0.00006 0.00016 1.03857 D24 -1.09112 0.00000 0.00026 0.00011 0.00037 -1.09074 D25 -3.12121 0.00000 0.00015 0.00000 0.00014 -3.12106 D26 -3.11776 0.00000 -0.00016 0.00011 -0.00005 -3.11782 D27 1.03589 0.00000 0.00000 0.00016 0.00016 1.03605 D28 -0.99420 0.00000 -0.00011 0.00005 -0.00007 -0.99427 D29 1.03109 0.00001 -0.00015 0.00010 -0.00005 1.03104 D30 -2.12572 0.00000 -0.00027 0.00011 -0.00016 -2.12588 D31 -3.14005 0.00001 0.00003 0.00019 0.00022 -3.13984 D32 -0.01368 0.00000 -0.00009 0.00020 0.00011 -0.01357 D33 -1.00425 0.00003 0.00000 0.00014 0.00014 -1.00411 D34 2.12212 0.00002 -0.00011 0.00015 0.00004 2.12216 D35 -0.97654 -0.00002 0.00013 -0.00013 0.00000 -0.97654 D36 1.25084 -0.00001 0.00028 -0.00019 0.00009 1.25093 D37 -3.00665 -0.00002 0.00016 -0.00013 0.00003 -3.00661 D38 -3.11876 -0.00001 -0.00018 -0.00011 -0.00030 -3.11905 D39 -0.89138 0.00000 -0.00003 -0.00018 -0.00021 -0.89159 D40 1.13432 -0.00001 -0.00015 -0.00011 -0.00026 1.13406 D41 1.03521 0.00000 0.00017 0.00001 0.00018 1.03539 D42 -3.02060 0.00001 0.00033 -0.00005 0.00027 -3.02033 D43 -0.99490 0.00000 0.00020 0.00001 0.00022 -0.99468 D44 3.08487 0.00000 -0.00021 -0.00019 -0.00040 3.08446 D45 -1.16823 0.00000 -0.00009 -0.00008 -0.00017 -1.16840 D46 0.95533 0.00000 -0.00005 -0.00015 -0.00019 0.95514 D47 1.09113 0.00000 -0.00026 -0.00014 -0.00040 1.09073 D48 3.12121 0.00000 -0.00014 -0.00003 -0.00017 3.12105 D49 -1.03841 -0.00001 -0.00009 -0.00009 -0.00019 -1.03860 D50 -1.03588 0.00000 0.00000 -0.00019 -0.00019 -1.03607 D51 0.99421 0.00000 0.00012 -0.00007 0.00005 0.99425 D52 3.11777 0.00000 0.00017 -0.00014 0.00002 3.11780 D53 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D54 -2.20440 0.00000 -0.00031 0.00010 -0.00021 -2.20461 D55 2.10203 -0.00002 -0.00033 -0.00014 -0.00047 2.10156 D56 2.20439 0.00000 0.00030 -0.00006 0.00024 2.20463 D57 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D58 -1.97676 -0.00001 -0.00003 -0.00022 -0.00025 -1.97701 D59 -2.10204 0.00002 0.00033 0.00017 0.00050 -2.10154 D60 1.97675 0.00001 0.00003 0.00025 0.00027 1.97703 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D62 -1.87550 -0.00002 -0.00114 -0.00162 -0.00276 -1.87827 D63 2.30029 -0.00001 -0.00119 -0.00160 -0.00279 2.29750 D64 0.20170 -0.00002 -0.00119 -0.00170 -0.00289 0.19880 D65 1.87551 0.00002 0.00114 0.00160 0.00274 1.87825 D66 -0.20169 0.00002 0.00119 0.00168 0.00288 -0.19882 D67 -2.30029 0.00001 0.00119 0.00158 0.00277 -2.29751 D68 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 D69 2.11216 0.00000 -0.00019 0.00002 -0.00017 2.11199 D70 -2.11308 0.00000 0.00003 0.00002 0.00006 -2.11302 D71 -2.11217 0.00000 0.00018 0.00004 0.00022 -2.11196 D72 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D73 2.05794 0.00000 0.00021 0.00003 0.00025 2.05819 D74 2.11307 0.00000 -0.00004 0.00002 -0.00002 2.11305 D75 -2.05795 0.00000 -0.00022 0.00001 -0.00021 -2.05816 D76 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D77 0.33143 -0.00003 -0.00193 -0.00276 -0.00469 0.32674 D78 -1.74169 -0.00003 -0.00198 -0.00270 -0.00468 -1.74638 D79 2.33881 -0.00002 -0.00173 -0.00250 -0.00423 2.33457 D80 -0.33143 0.00003 0.00193 0.00277 0.00470 -0.32674 D81 1.74169 0.00003 0.00198 0.00271 0.00469 1.74638 D82 -2.33881 0.00002 0.00173 0.00251 0.00424 -2.33457 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009318 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-6.333980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872513 -0.670995 -0.774747 2 6 0 -0.673899 -1.302368 -0.090617 3 6 0 -0.673892 1.302367 -0.090647 4 6 0 -1.872528 0.670983 -0.774731 5 1 0 -2.635343 -1.307734 -1.193464 6 1 0 -2.635354 1.307716 -1.193466 7 6 0 0.572440 -0.778762 -0.856459 8 1 0 0.656024 -1.231035 -1.863225 9 6 0 0.572437 0.778733 -0.856488 10 1 0 0.656013 1.230969 -1.863271 11 1 0 -0.698818 2.409239 -0.102793 12 1 0 -0.698830 -2.409240 -0.102735 13 6 0 -0.640515 0.772152 1.366276 14 1 0 0.255855 1.166858 1.877439 15 1 0 -1.513297 1.159237 1.919746 16 6 0 -0.640534 -0.772113 1.366295 17 1 0 0.255819 -1.166826 1.877481 18 1 0 -1.513332 -1.159164 1.919763 19 8 0 1.802492 1.157507 -0.201905 20 8 0 1.802490 -1.157511 -0.201853 21 6 0 2.392705 0.000011 0.415694 22 1 0 2.164650 0.000036 1.490867 23 1 0 3.461423 0.000004 0.157883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517677 0.000000 3 C 2.408079 2.604735 0.000000 4 C 1.341978 2.408078 1.517677 0.000000 5 H 1.078272 2.250237 3.446176 2.161608 0.000000 6 H 2.161608 3.446175 2.250238 1.078272 2.615450 7 C 2.448691 1.553718 2.543799 2.843644 3.268525 8 H 2.809258 2.217188 3.365834 3.346053 3.359697 9 C 2.843620 2.543795 1.553719 2.448704 3.841452 10 H 3.346012 3.365823 2.217192 2.809274 4.210306 11 H 3.364064 3.711711 1.107219 2.202415 4.330772 12 H 2.202414 1.107219 3.711711 3.364063 2.480542 13 C 2.860852 2.535209 1.550764 2.472247 3.854548 14 H 3.865455 3.291620 2.180861 3.436555 4.890101 15 H 3.277053 3.287194 2.183293 2.761819 4.127592 16 C 2.472257 1.550766 2.535204 2.860826 3.289152 17 H 3.436562 2.180861 3.291626 3.865441 4.220116 18 H 2.761830 2.183296 3.287179 3.277005 3.312577 19 O 4.144542 3.492260 2.483112 3.751081 5.172522 20 O 3.751074 2.483115 3.492254 4.144555 4.549750 21 C 4.478782 3.369956 3.369946 4.478787 5.438829 22 H 4.677818 3.500672 3.500654 4.677811 5.652950 23 H 5.456272 4.342673 4.342666 5.456282 6.380194 6 7 8 9 10 6 H 0.000000 7 C 3.841472 0.000000 8 H 4.210345 1.106848 0.000000 9 C 3.268532 1.557495 2.249372 0.000000 10 H 3.359706 2.249372 2.462004 1.106849 0.000000 11 H 2.480543 3.513896 4.264541 2.200613 2.514591 12 H 4.330771 2.200611 2.514583 3.513892 4.264529 13 C 3.289148 2.969369 4.015402 2.532188 3.510195 14 H 4.220117 3.370440 4.461232 2.779428 3.762598 15 H 3.312574 3.976614 4.972949 3.493214 4.361452 16 C 3.854526 2.532190 3.510195 2.969375 4.015404 17 H 4.890087 2.779437 3.762601 3.370465 4.461255 18 H 4.127545 3.493217 4.361453 3.976613 4.972941 19 O 4.549751 2.385499 3.127219 1.443947 2.019888 20 O 5.172533 1.443947 2.019888 2.385501 3.127228 21 C 5.438830 2.353344 3.118494 2.353345 3.118500 22 H 5.652938 2.941361 3.878327 2.941358 3.878328 23 H 6.380199 3.159365 3.670231 3.159368 3.670240 11 12 13 14 15 11 H 0.000000 12 H 4.818479 0.000000 13 C 2.200368 3.504661 0.000000 14 H 2.525120 4.197736 1.104789 0.000000 15 H 2.513274 4.181843 1.103591 1.769674 0.000000 16 C 3.504657 2.200371 1.544265 2.196450 2.190465 17 H 4.197744 2.525114 2.196447 2.333684 2.922692 18 H 4.181826 2.513285 2.190466 2.922703 2.318401 19 O 2.798787 4.357537 2.928477 2.591495 3.936479 20 O 4.357529 2.798795 3.485815 3.481124 4.567598 21 C 3.953571 3.953587 3.271121 2.839782 4.343136 22 H 4.067366 4.067395 2.912153 2.270333 3.880075 23 H 4.814558 4.814570 4.345379 3.820220 5.403315 16 17 18 19 20 16 C 0.000000 17 H 1.104789 0.000000 18 H 1.103591 1.769673 0.000000 19 O 3.485837 3.481173 4.567618 0.000000 20 O 2.928479 2.591506 3.936488 2.315017 0.000000 21 C 3.271141 2.839826 4.343160 1.438602 1.438602 22 H 2.912180 2.270390 3.880110 2.082397 2.082397 23 H 4.345397 3.820262 5.403339 2.054582 2.054582 21 22 23 21 C 0.000000 22 H 1.099094 0.000000 23 H 1.099374 1.859695 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 2.021009 0.670987 -0.659144 2 6 0 0.792828 1.302367 -0.029642 3 6 0 0.792819 -1.302368 -0.029647 4 6 0 2.021021 -0.670992 -0.659114 5 1 0 2.801906 1.307721 -1.043122 6 1 0 2.801914 -1.307729 -1.043096 7 6 0 -0.417792 0.778755 -0.850780 8 1 0 -0.455994 1.231018 -1.860292 9 6 0 -0.417790 -0.778740 -0.850793 10 1 0 -0.455983 -1.230986 -1.860312 11 1 0 0.818264 -2.409240 -0.040648 12 1 0 0.818281 2.409239 -0.040637 13 6 0 0.693925 -0.772138 1.424294 14 1 0 -0.224537 -1.166838 1.894613 15 1 0 1.540920 -1.159218 2.016476 16 6 0 0.693946 0.772127 1.424298 17 1 0 -0.224500 1.166846 1.894633 18 1 0 1.540958 1.159183 2.016472 19 8 0 -1.676052 -1.157506 -0.252213 20 8 0 -1.676049 1.157512 -0.252184 21 6 0 -2.293453 -0.000004 0.338193 22 1 0 -2.114004 -0.000018 1.422539 23 1 0 -3.349488 0.000002 0.032559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947157 1.1848334 1.0822650 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 389.1770848729 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000060 0.000001 Ang= -0.01 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) = -0.113671186301 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 -0.000080069 -0.000094054 -0.000039641 2 6 0.000007729 -0.000070845 0.000042750 3 6 0.000006223 0.000070907 0.000044097 4 6 -0.000074559 0.000094266 -0.000048937 5 1 0.000068974 -0.000032991 0.000029431 6 1 0.000068184 0.000033020 0.000030894 7 6 0.000084755 -0.000038711 -0.000010911 8 1 -0.000024300 0.000004391 0.000017982 9 6 0.000084515 0.000039023 -0.000010401 10 1 -0.000024506 -0.000004406 0.000018277 11 1 -0.000003753 -0.000038303 -0.000008476 12 1 -0.000003929 0.000038326 -0.000008097 13 6 0.000025918 -0.000055870 -0.000026625 14 1 -0.000011084 0.000003573 -0.000009728 15 1 0.000001939 0.000006878 0.000001973 16 6 0.000026612 0.000055169 -0.000027339 17 1 -0.000010977 -0.000003721 -0.000009806 18 1 0.000001899 -0.000006812 0.000001507 19 8 -0.000075748 -0.000006663 0.000027392 20 8 -0.000075963 0.000006838 0.000027510 21 6 0.000006147 -0.000000036 -0.000023700 22 1 0.000002719 -0.000000052 -0.000000914 23 1 -0.000000728 0.000000073 -0.000017240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094266 RMS 0.000039405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134139 RMS 0.000021075 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -7.91D-07 DEPred=-6.33D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.33D-02 DXMaxT set to 1.55D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00310 0.00409 0.00633 0.00920 Eigenvalues --- 0.01388 0.01913 0.02632 0.03122 0.03593 Eigenvalues --- 0.03956 0.04292 0.04507 0.04909 0.04987 Eigenvalues --- 0.05129 0.05132 0.05584 0.06896 0.07264 Eigenvalues --- 0.07689 0.07690 0.07850 0.07976 0.08381 Eigenvalues --- 0.08429 0.08555 0.09730 0.10079 0.10344 Eigenvalues --- 0.11612 0.11972 0.12053 0.15979 0.16210 Eigenvalues --- 0.17149 0.18866 0.21492 0.24286 0.25012 Eigenvalues --- 0.26090 0.26148 0.26517 0.28239 0.31075 Eigenvalues --- 0.33136 0.33377 0.33757 0.33975 0.33985 Eigenvalues --- 0.34020 0.34045 0.34066 0.34094 0.34191 Eigenvalues --- 0.34254 0.34623 0.37928 0.38815 0.40923 Eigenvalues --- 0.42929 0.46468 0.67461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.28541823D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54775 -0.57996 -0.08572 0.10544 0.01249 Iteration 1 RMS(Cart)= 0.00067479 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86799 0.00002 -0.00014 0.00014 0.00000 2.86800 R2 2.53597 0.00013 0.00029 -0.00016 0.00013 2.53610 R3 2.03764 -0.00004 -0.00008 -0.00006 -0.00014 2.03750 R4 2.93610 -0.00001 0.00003 0.00004 0.00007 2.93618 R5 2.09234 -0.00004 -0.00012 0.00001 -0.00011 2.09223 R6 2.93052 -0.00003 -0.00001 -0.00001 -0.00003 2.93049 R7 2.86799 0.00002 -0.00014 0.00014 0.00000 2.86799 R8 2.93610 -0.00001 0.00003 0.00003 0.00006 2.93616 R9 2.09234 -0.00004 -0.00012 0.00001 -0.00011 2.09223 R10 2.93052 -0.00003 -0.00002 0.00001 -0.00001 2.93051 R11 2.03764 -0.00004 -0.00008 -0.00006 -0.00014 2.03750 R12 2.09164 -0.00002 -0.00006 -0.00001 -0.00007 2.09157 R13 2.94324 0.00003 0.00000 0.00001 0.00001 2.94325 R14 2.72866 -0.00006 0.00001 -0.00012 -0.00010 2.72856 R15 2.09164 -0.00002 -0.00006 -0.00001 -0.00008 2.09157 R16 2.72866 -0.00006 0.00001 -0.00012 -0.00010 2.72856 R17 2.08775 -0.00001 -0.00002 0.00001 -0.00001 2.08774 R18 2.08548 0.00000 0.00000 0.00002 0.00002 2.08550 R19 2.91824 -0.00003 -0.00014 0.00003 -0.00010 2.91814 R20 2.08775 -0.00001 -0.00002 0.00001 -0.00001 2.08774 R21 2.08548 0.00000 0.00000 0.00002 0.00001 2.08550 R22 2.71856 -0.00001 -0.00006 0.00000 -0.00005 2.71851 R23 2.71856 -0.00001 -0.00006 0.00001 -0.00005 2.71851 R24 2.07699 0.00000 0.00000 0.00001 0.00001 2.07700 R25 2.07752 0.00000 0.00003 0.00003 0.00007 2.07758 A1 1.99986 -0.00002 -0.00005 0.00004 -0.00001 1.99985 A2 2.08072 -0.00006 0.00005 -0.00031 -0.00026 2.08046 A3 2.20249 0.00008 0.00000 0.00027 0.00027 2.20277 A4 1.84537 0.00001 -0.00006 0.00008 0.00002 1.84539 A5 1.97487 -0.00001 0.00006 -0.00004 0.00002 1.97488 A6 1.87364 0.00001 0.00031 -0.00006 0.00025 1.87390 A7 1.92790 0.00000 0.00008 -0.00002 0.00005 1.92796 A8 1.90772 -0.00003 -0.00019 -0.00012 -0.00031 1.90742 A9 1.93113 0.00001 -0.00019 0.00015 -0.00004 1.93109 A10 1.84538 0.00001 -0.00005 0.00001 -0.00004 1.84534 A11 1.97487 -0.00001 0.00006 -0.00004 0.00002 1.97488 A12 1.87363 0.00001 0.00030 0.00000 0.00030 1.87394 A13 1.92790 0.00000 0.00008 -0.00003 0.00005 1.92796 A14 1.90772 -0.00003 -0.00019 -0.00011 -0.00030 1.90742 A15 1.93113 0.00001 -0.00019 0.00015 -0.00004 1.93110 A16 1.99986 -0.00002 -0.00005 0.00004 -0.00001 1.99984 A17 2.20249 0.00008 0.00000 0.00027 0.00027 2.20276 A18 2.08072 -0.00006 0.00005 -0.00031 -0.00026 2.08046 A19 1.95111 -0.00001 -0.00001 -0.00003 -0.00004 1.95107 A20 1.91453 0.00000 -0.00002 0.00003 0.00001 1.91454 A21 1.95140 -0.00002 -0.00019 -0.00024 -0.00043 1.95097 A22 1.99171 0.00001 0.00000 0.00005 0.00006 1.99177 A23 1.81403 0.00001 0.00011 0.00017 0.00028 1.81431 A24 1.83621 0.00000 0.00011 0.00002 0.00012 1.83633 A25 1.91454 0.00001 -0.00002 0.00001 -0.00001 1.91453 A26 1.95111 -0.00001 -0.00001 -0.00004 -0.00005 1.95106 A27 1.95140 -0.00002 -0.00019 -0.00021 -0.00041 1.95099 A28 1.99171 0.00001 0.00001 0.00005 0.00005 1.99176 A29 1.83621 0.00000 0.00010 0.00003 0.00013 1.83634 A30 1.81403 0.00001 0.00011 0.00016 0.00028 1.81431 A31 1.90709 -0.00001 -0.00006 -0.00010 -0.00016 1.90693 A32 1.91158 -0.00001 -0.00004 0.00002 -0.00003 1.91155 A33 1.91975 0.00002 0.00001 0.00004 0.00004 1.91979 A34 1.85908 0.00000 0.00008 -0.00006 0.00002 1.85910 A35 1.93614 0.00000 -0.00002 0.00004 0.00002 1.93617 A36 1.92915 0.00000 0.00004 0.00006 0.00010 1.92925 A37 1.91976 0.00002 0.00001 0.00001 0.00002 1.91978 A38 1.90709 -0.00001 -0.00007 -0.00008 -0.00015 1.90694 A39 1.91158 -0.00001 -0.00004 0.00000 -0.00004 1.91154 A40 1.93614 0.00000 -0.00002 0.00006 0.00004 1.93618 A41 1.92915 0.00000 0.00004 0.00005 0.00009 1.92924 A42 1.85908 0.00000 0.00008 -0.00005 0.00003 1.85911 A43 1.91033 0.00000 0.00006 0.00015 0.00021 1.91054 A44 1.91033 0.00000 0.00006 0.00015 0.00021 1.91054 A45 1.87003 0.00001 0.00040 0.00004 0.00045 1.87047 A46 1.91221 -0.00001 -0.00012 -0.00005 -0.00017 1.91204 A47 1.87356 0.00000 -0.00001 -0.00001 -0.00002 1.87354 A48 1.91221 -0.00001 -0.00012 -0.00005 -0.00017 1.91204 A49 1.87356 0.00000 -0.00001 -0.00001 -0.00002 1.87354 A50 2.01652 0.00001 -0.00009 0.00007 -0.00002 2.01650 D1 -1.03111 0.00000 -0.00012 0.00029 0.00017 -1.03094 D2 3.13977 0.00000 -0.00021 0.00029 0.00008 3.13985 D3 1.00404 -0.00002 -0.00023 0.00017 -0.00006 1.00398 D4 2.12590 0.00000 -0.00006 -0.00011 -0.00017 2.12572 D5 0.01359 0.00000 -0.00015 -0.00011 -0.00026 0.01333 D6 -2.12214 -0.00002 -0.00016 -0.00024 -0.00040 -2.12254 D7 0.00005 0.00000 0.00004 -0.00029 -0.00026 -0.00021 D8 -3.12497 0.00000 0.00005 0.00001 0.00005 -3.12491 D9 3.12498 0.00000 -0.00003 0.00014 0.00010 3.12508 D10 -0.00004 0.00000 -0.00003 0.00044 0.00041 0.00037 D11 -1.25093 0.00001 0.00013 -0.00014 -0.00001 -1.25094 D12 0.97653 0.00001 0.00011 -0.00007 0.00004 0.97657 D13 3.00661 0.00001 0.00011 -0.00018 -0.00006 3.00655 D14 0.89158 0.00000 0.00021 -0.00016 0.00005 0.89163 D15 3.11904 0.00000 0.00019 -0.00009 0.00010 3.11914 D16 -1.13407 0.00000 0.00019 -0.00019 0.00000 -1.13407 D17 3.02032 0.00000 -0.00011 -0.00006 -0.00017 3.02015 D18 -1.03541 0.00000 -0.00013 0.00001 -0.00012 -1.03552 D19 0.99467 0.00000 -0.00012 -0.00009 -0.00022 0.99445 D20 -0.95515 0.00000 0.00014 0.00009 0.00023 -0.95493 D21 -3.08447 -0.00001 0.00020 0.00006 0.00026 -3.08422 D22 1.16840 0.00000 0.00017 0.00016 0.00033 1.16872 D23 1.03857 0.00000 0.00014 0.00009 0.00022 1.03880 D24 -1.09074 0.00000 0.00020 0.00006 0.00026 -1.09049 D25 -3.12106 0.00001 0.00016 0.00017 0.00033 -3.12073 D26 -3.11782 0.00000 -0.00002 0.00008 0.00006 -3.11775 D27 1.03605 -0.00001 0.00005 0.00005 0.00009 1.03614 D28 -0.99427 0.00000 0.00001 0.00016 0.00017 -0.99410 D29 1.03104 0.00000 0.00007 0.00012 0.00020 1.03124 D30 -2.12588 0.00000 0.00006 -0.00015 -0.00008 -2.12596 D31 -3.13984 0.00000 0.00017 0.00007 0.00024 -3.13959 D32 -0.01357 0.00000 0.00016 -0.00020 -0.00004 -0.01361 D33 -1.00411 0.00002 0.00018 0.00024 0.00042 -1.00369 D34 2.12216 0.00002 0.00017 -0.00003 0.00014 2.12229 D35 -0.97654 -0.00001 -0.00011 0.00011 -0.00001 -0.97655 D36 1.25093 -0.00001 -0.00013 0.00015 0.00002 1.25094 D37 -3.00661 -0.00001 -0.00012 0.00019 0.00007 -3.00654 D38 -3.11905 0.00000 -0.00020 0.00017 -0.00003 -3.11908 D39 -0.89159 0.00000 -0.00021 0.00021 0.00000 -0.89159 D40 1.13406 0.00000 -0.00020 0.00025 0.00005 1.13411 D41 1.03539 0.00000 0.00012 0.00006 0.00018 1.03557 D42 -3.02033 0.00000 0.00010 0.00010 0.00020 -3.02012 D43 -0.99468 0.00000 0.00012 0.00014 0.00026 -0.99442 D44 3.08446 0.00001 -0.00021 0.00000 -0.00021 3.08426 D45 -1.16840 0.00000 -0.00017 -0.00011 -0.00029 -1.16869 D46 0.95514 0.00000 -0.00015 -0.00001 -0.00016 0.95498 D47 1.09073 0.00000 -0.00021 0.00005 -0.00016 1.09056 D48 3.12105 -0.00001 -0.00017 -0.00007 -0.00024 3.12080 D49 -1.03860 0.00000 -0.00015 0.00004 -0.00011 -1.03871 D50 -1.03607 0.00001 -0.00006 0.00005 -0.00001 -1.03607 D51 0.99425 0.00000 -0.00002 -0.00007 -0.00009 0.99416 D52 3.11780 0.00000 0.00000 0.00004 0.00004 3.11784 D53 0.00001 0.00000 0.00001 -0.00008 -0.00007 -0.00005 D54 -2.20461 0.00000 0.00004 -0.00007 -0.00003 -2.20464 D55 2.10156 -0.00002 -0.00017 -0.00031 -0.00048 2.10108 D56 2.20463 0.00000 -0.00002 -0.00005 -0.00007 2.20456 D57 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00003 D58 -1.97701 -0.00002 -0.00020 -0.00028 -0.00048 -1.97749 D59 -2.10154 0.00002 0.00018 0.00018 0.00037 -2.10117 D60 1.97703 0.00002 0.00021 0.00019 0.00040 1.97743 D61 0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00003 D62 -1.87827 -0.00001 -0.00114 -0.00049 -0.00162 -1.87989 D63 2.29750 0.00000 -0.00109 -0.00043 -0.00152 2.29598 D64 0.19880 -0.00001 -0.00120 -0.00057 -0.00177 0.19704 D65 1.87825 0.00001 0.00113 0.00056 0.00169 1.87994 D66 -0.19882 0.00001 0.00119 0.00064 0.00183 -0.19698 D67 -2.29751 0.00000 0.00108 0.00050 0.00159 -2.29593 D68 0.00002 0.00000 0.00001 -0.00011 -0.00009 -0.00007 D69 2.11199 0.00000 -0.00008 -0.00016 -0.00024 2.11176 D70 -2.11302 0.00000 0.00004 -0.00015 -0.00012 -2.11314 D71 -2.11196 0.00000 0.00010 -0.00003 0.00007 -2.11189 D72 0.00001 0.00000 0.00001 -0.00009 -0.00008 -0.00006 D73 2.05819 0.00000 0.00012 -0.00008 0.00004 2.05823 D74 2.11305 0.00000 -0.00001 -0.00002 -0.00004 2.11302 D75 -2.05816 0.00000 -0.00010 -0.00008 -0.00018 -2.05834 D76 0.00001 0.00000 0.00001 -0.00007 -0.00006 -0.00005 D77 0.32674 -0.00002 -0.00192 -0.00103 -0.00295 0.32379 D78 -1.74638 -0.00001 -0.00194 -0.00097 -0.00291 -1.74929 D79 2.33457 -0.00001 -0.00174 -0.00102 -0.00276 2.33181 D80 -0.32674 0.00002 0.00193 0.00099 0.00292 -0.32381 D81 1.74638 0.00001 0.00195 0.00094 0.00289 1.74927 D82 -2.33457 0.00001 0.00175 0.00099 0.00273 -2.33183 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005060 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-2.220066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872660 -0.671029 -0.775043 2 6 0 -0.674221 -1.302377 -0.090578 3 6 0 -0.674220 1.302393 -0.090640 4 6 0 -1.872587 0.671018 -0.775203 5 1 0 -2.635090 -1.307968 -1.193998 6 1 0 -2.635105 1.307938 -1.194028 7 6 0 0.572366 -0.778752 -0.856083 8 1 0 0.656214 -1.231044 -1.862774 9 6 0 0.572392 0.778751 -0.856079 10 1 0 0.656283 1.231044 -1.862766 11 1 0 -0.699159 2.409207 -0.102711 12 1 0 -0.699155 -2.409191 -0.102610 13 6 0 -0.640818 0.772135 1.366263 14 1 0 0.255597 1.166916 1.877274 15 1 0 -1.513566 1.159282 1.919760 16 6 0 -0.640755 -0.772076 1.366299 17 1 0 0.255721 -1.166773 1.877270 18 1 0 -1.513444 -1.159265 1.919857 19 8 0 1.801870 1.157661 -0.200613 20 8 0 1.801856 -1.157693 -0.200656 21 6 0 2.393208 -0.000030 0.415474 22 1 0 2.167328 -0.000050 1.491112 23 1 0 3.461440 -0.000031 0.155516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517679 0.000000 3 C 2.408125 2.604771 0.000000 4 C 1.342047 2.408128 1.517678 0.000000 5 H 1.078200 2.250017 3.446216 2.161756 0.000000 6 H 2.161755 3.446218 2.250015 1.078200 2.615907 7 C 2.448739 1.553757 2.543825 2.843619 3.268338 8 H 2.809266 2.217165 3.365831 3.345965 3.359443 9 C 2.843714 2.543842 1.553750 2.448687 3.841423 10 H 3.346128 3.365875 2.217151 2.809200 4.210341 11 H 3.364073 3.711688 1.107160 2.202380 4.330835 12 H 2.202382 1.107160 3.711688 3.364077 2.480255 13 C 2.861005 2.535174 1.550760 2.472520 3.854723 14 H 3.865528 3.291567 2.180734 3.436672 4.890178 15 H 3.277339 3.287207 2.183275 2.762268 4.128030 16 C 2.472477 1.550751 2.535195 2.861112 3.289328 17 H 3.436645 2.180735 3.291540 3.865589 4.220120 18 H 2.762227 2.183261 3.287273 3.277541 3.313050 19 O 4.144424 3.492123 2.482753 3.750814 5.172307 20 O 3.750843 2.482741 3.492145 4.144371 4.549264 21 C 4.479419 3.370654 3.370693 4.479399 5.439199 22 H 4.680510 3.503170 3.503240 4.680537 5.655413 23 H 5.456079 4.342852 4.342878 5.456041 6.379622 6 7 8 9 10 6 H 0.000000 7 C 3.841400 0.000000 8 H 4.210277 1.106809 0.000000 9 C 3.268377 1.557503 2.249386 0.000000 10 H 3.359517 2.249385 2.462088 1.106809 0.000000 11 H 2.480252 3.513890 4.264538 2.200634 2.514575 12 H 4.330837 2.200641 2.514603 3.513905 4.264583 13 C 3.289279 2.969156 4.015184 2.531942 3.509943 14 H 4.220064 3.370045 4.460792 2.778894 3.761990 15 H 3.312947 3.976480 4.972843 3.493037 4.361295 16 C 3.854759 2.531934 3.509942 2.969134 4.015178 17 H 4.890188 2.778856 3.761974 3.369947 4.460700 18 H 4.128135 3.493027 4.361292 3.976486 4.972880 19 O 4.549307 2.385585 3.127495 1.443892 2.020027 20 O 5.172305 1.443892 2.020028 2.385576 3.127461 21 C 5.439228 2.353450 3.118165 2.353447 3.118145 22 H 5.655455 2.942720 3.879094 2.942730 3.879092 23 H 6.379648 3.158558 3.668540 3.158548 3.668503 11 12 13 14 15 11 H 0.000000 12 H 4.818398 0.000000 13 C 2.200293 3.504544 0.000000 14 H 2.524913 4.197623 1.104783 0.000000 15 H 2.513157 4.181776 1.103599 1.769690 0.000000 16 C 3.504563 2.200284 1.544211 2.196414 2.190494 17 H 4.197588 2.524939 2.196423 2.333689 2.922792 18 H 4.181846 2.513117 2.190491 2.922745 2.318548 19 O 2.798410 4.357427 2.927535 2.590109 3.935493 20 O 4.357458 2.798378 3.485130 3.480304 4.566898 21 C 3.954196 3.954134 3.271934 2.840423 4.343934 22 H 4.069587 4.069476 2.915055 2.272806 3.882882 23 H 4.814737 4.814690 4.346341 3.821472 5.404373 16 17 18 19 20 16 C 0.000000 17 H 1.104783 0.000000 18 H 1.103598 1.769693 0.000000 19 O 3.485042 3.480111 4.566821 0.000000 20 O 2.927524 2.590056 3.935453 2.315354 0.000000 21 C 3.271857 2.840244 4.343837 1.438574 1.438574 22 H 2.914950 2.272576 3.882742 2.082257 2.082255 23 H 4.346269 3.821304 5.404276 2.054569 2.054571 21 22 23 21 C 0.000000 22 H 1.099100 0.000000 23 H 1.099409 1.859716 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 2.021224 0.671040 -0.658966 2 6 0 0.792981 1.302387 -0.029547 3 6 0 0.793015 -1.302384 -0.029547 4 6 0 2.021175 -0.671008 -0.659097 5 1 0 2.801855 1.307979 -1.042943 6 1 0 2.801903 -1.307927 -1.042910 7 6 0 -0.417616 0.778727 -0.850763 8 1 0 -0.455747 1.230995 -1.860231 9 6 0 -0.417623 -0.778776 -0.850724 10 1 0 -0.455786 -1.231093 -1.860168 11 1 0 0.818490 -2.409197 -0.040449 12 1 0 0.818421 2.409201 -0.040462 13 6 0 0.693597 -0.772093 1.424331 14 1 0 -0.225057 -1.166874 1.894190 15 1 0 1.540361 -1.159216 2.016831 16 6 0 0.693513 0.772118 1.424328 17 1 0 -0.225210 1.166814 1.894125 18 1 0 1.540206 1.159332 2.016869 19 8 0 -1.675545 -1.157688 -0.251658 20 8 0 -1.675558 1.157666 -0.251754 21 6 0 -2.294218 0.000010 0.336962 22 1 0 -2.117332 0.000057 1.421735 23 1 0 -3.349568 -0.000011 0.028846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947925 1.1848797 1.0822104 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 389.1779434389 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000097 -0.000005 Ang= 0.01 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) = -0.113671522322 A.U. after 9 cycles NFock= 8 Conv=0.54D-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 -0.000031718 0.000004171 -0.000032685 2 6 0.000022671 -0.000024110 0.000031548 3 6 0.000028454 0.000023987 0.000026242 4 6 -0.000061186 -0.000005173 0.000018397 5 1 0.000027694 -0.000028241 0.000016319 6 1 0.000034750 0.000028230 0.000003422 7 6 0.000047058 -0.000022573 0.000003035 8 1 -0.000012422 0.000003584 0.000004060 9 6 0.000047841 0.000021281 0.000001071 10 1 -0.000011605 -0.000003539 0.000002980 11 1 -0.000005130 -0.000010971 -0.000014022 12 1 -0.000004550 0.000010868 -0.000015211 13 6 -0.000006638 -0.000032364 -0.000024481 14 1 -0.000004443 0.000001636 0.000001654 15 1 0.000004553 -0.000001970 0.000002489 16 6 -0.000009015 0.000035116 -0.000021915 17 1 -0.000005032 -0.000000989 0.000001958 18 1 0.000004575 0.000001679 0.000004232 19 8 -0.000042189 -0.000009851 -0.000002862 20 8 -0.000041368 0.000009155 -0.000003364 21 6 0.000020242 0.000000149 0.000006679 22 1 -0.000001004 0.000000215 -0.000002880 23 1 -0.000001538 -0.000000291 -0.000006666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061186 RMS 0.000020344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045933 RMS 0.000009693 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -3.36D-07 DEPred=-2.22D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.39D-03 DXMaxT set to 1.55D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00296 0.00380 0.00637 0.00971 Eigenvalues --- 0.01382 0.01918 0.02653 0.03122 0.03595 Eigenvalues --- 0.03956 0.04292 0.04557 0.04909 0.05004 Eigenvalues --- 0.05129 0.05158 0.05459 0.06895 0.07273 Eigenvalues --- 0.07689 0.07747 0.07850 0.07934 0.08369 Eigenvalues --- 0.08385 0.08628 0.09641 0.10158 0.10348 Eigenvalues --- 0.11615 0.11806 0.12056 0.15184 0.15979 Eigenvalues --- 0.16209 0.18868 0.21827 0.24252 0.25012 Eigenvalues --- 0.25483 0.26091 0.26524 0.28234 0.31297 Eigenvalues --- 0.32723 0.33376 0.33766 0.33975 0.33980 Eigenvalues --- 0.34020 0.34041 0.34066 0.34094 0.34187 Eigenvalues --- 0.34254 0.34711 0.37934 0.39060 0.40588 Eigenvalues --- 0.42934 0.44118 0.65117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.82497443D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22326 -0.02155 -0.33293 0.10598 0.02524 Iteration 1 RMS(Cart)= 0.00041761 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86800 0.00001 -0.00005 0.00011 0.00006 2.86805 R2 2.53610 0.00003 0.00012 -0.00008 0.00004 2.53614 R3 2.03750 -0.00001 -0.00007 0.00000 -0.00007 2.03743 R4 2.93618 0.00000 0.00005 -0.00004 0.00002 2.93619 R5 2.09223 -0.00001 -0.00006 -0.00001 -0.00007 2.09216 R6 2.93049 -0.00001 -0.00001 0.00000 -0.00001 2.93048 R7 2.86799 0.00001 -0.00005 0.00012 0.00007 2.86806 R8 2.93616 0.00000 0.00005 0.00002 0.00007 2.93623 R9 2.09223 -0.00001 -0.00006 -0.00001 -0.00007 2.09216 R10 2.93051 -0.00002 -0.00001 -0.00007 -0.00008 2.93043 R11 2.03750 -0.00001 -0.00007 0.00000 -0.00007 2.03743 R12 2.09157 -0.00001 -0.00003 -0.00002 -0.00005 2.09152 R13 2.94325 0.00001 0.00005 -0.00006 -0.00001 2.94324 R14 2.72856 -0.00003 -0.00002 -0.00009 -0.00012 2.72844 R15 2.09157 -0.00001 -0.00003 -0.00001 -0.00004 2.09152 R16 2.72856 -0.00003 -0.00002 -0.00009 -0.00011 2.72845 R17 2.08774 0.00000 -0.00002 0.00001 0.00000 2.08774 R18 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R19 2.91814 -0.00003 -0.00014 0.00002 -0.00012 2.91802 R20 2.08774 0.00000 -0.00002 0.00001 0.00000 2.08774 R21 2.08550 0.00000 0.00000 0.00001 0.00001 2.08550 R22 2.71851 0.00000 0.00000 -0.00001 -0.00001 2.71850 R23 2.71851 0.00000 0.00000 -0.00001 -0.00001 2.71850 R24 2.07700 0.00000 0.00001 -0.00001 0.00000 2.07699 R25 2.07758 0.00000 0.00002 0.00000 0.00003 2.07761 A1 1.99985 -0.00001 -0.00001 -0.00002 -0.00003 1.99981 A2 2.08046 -0.00004 -0.00014 -0.00016 -0.00030 2.08016 A3 2.20277 0.00005 0.00015 0.00016 0.00031 2.20308 A4 1.84539 0.00001 -0.00003 -0.00005 -0.00008 1.84531 A5 1.97488 -0.00001 -0.00002 -0.00006 -0.00008 1.97481 A6 1.87390 -0.00001 0.00011 0.00005 0.00015 1.87405 A7 1.92796 0.00000 0.00004 -0.00005 0.00000 1.92795 A8 1.90742 0.00000 -0.00008 0.00000 -0.00007 1.90734 A9 1.93109 0.00001 -0.00002 0.00010 0.00008 1.93117 A10 1.84534 0.00001 -0.00004 0.00016 0.00012 1.84546 A11 1.97488 -0.00001 -0.00002 -0.00005 -0.00008 1.97481 A12 1.87394 -0.00001 0.00012 -0.00013 -0.00001 1.87392 A13 1.92796 0.00000 0.00004 -0.00005 -0.00001 1.92795 A14 1.90742 0.00000 -0.00007 -0.00003 -0.00010 1.90732 A15 1.93110 0.00001 -0.00002 0.00010 0.00008 1.93117 A16 1.99984 -0.00001 -0.00002 0.00000 -0.00001 1.99983 A17 2.20276 0.00005 0.00015 0.00017 0.00032 2.20309 A18 2.08046 -0.00004 -0.00014 -0.00015 -0.00029 2.08017 A19 1.95107 0.00000 -0.00004 -0.00004 -0.00009 1.95099 A20 1.91454 0.00000 -0.00001 -0.00002 -0.00004 1.91451 A21 1.95097 0.00000 -0.00010 -0.00004 -0.00014 1.95083 A22 1.99177 0.00000 0.00002 -0.00002 0.00000 1.99176 A23 1.81431 0.00000 0.00010 0.00009 0.00019 1.81451 A24 1.83633 0.00000 0.00004 0.00005 0.00009 1.83642 A25 1.91453 0.00000 -0.00002 0.00004 0.00002 1.91455 A26 1.95106 0.00000 -0.00004 0.00000 -0.00005 1.95102 A27 1.95099 0.00000 -0.00009 -0.00013 -0.00022 1.95077 A28 1.99176 0.00000 0.00002 -0.00002 0.00000 1.99177 A29 1.83634 0.00000 0.00004 0.00001 0.00005 1.83640 A30 1.81431 0.00000 0.00010 0.00009 0.00020 1.81451 A31 1.90693 0.00000 -0.00003 0.00000 -0.00003 1.90690 A32 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A33 1.91979 0.00001 0.00003 -0.00004 -0.00001 1.91978 A34 1.85910 0.00000 0.00001 -0.00003 -0.00002 1.85908 A35 1.93617 0.00000 0.00000 0.00005 0.00005 1.93621 A36 1.92925 0.00000 0.00000 0.00002 0.00002 1.92927 A37 1.91978 0.00001 0.00002 0.00003 0.00006 1.91984 A38 1.90694 0.00000 -0.00003 -0.00005 -0.00008 1.90687 A39 1.91154 0.00000 0.00000 0.00003 0.00003 1.91157 A40 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A41 1.92924 0.00000 0.00000 0.00003 0.00003 1.92928 A42 1.85911 0.00000 0.00001 -0.00005 -0.00004 1.85906 A43 1.91054 0.00001 0.00007 0.00005 0.00013 1.91067 A44 1.91054 0.00000 0.00008 0.00005 0.00012 1.91066 A45 1.87047 -0.00001 0.00015 0.00005 0.00020 1.87067 A46 1.91204 0.00000 -0.00006 -0.00004 -0.00010 1.91194 A47 1.87354 0.00000 0.00000 0.00000 0.00000 1.87353 A48 1.91204 0.00000 -0.00006 -0.00003 -0.00009 1.91195 A49 1.87354 0.00000 0.00000 -0.00001 -0.00001 1.87353 A50 2.01650 0.00000 -0.00001 0.00003 0.00003 2.01652 D1 -1.03094 0.00000 -0.00003 -0.00058 -0.00061 -1.03155 D2 3.13985 0.00000 -0.00004 -0.00046 -0.00051 3.13935 D3 1.00398 0.00000 -0.00008 -0.00058 -0.00066 1.00332 D4 2.12572 0.00000 -0.00009 0.00090 0.00080 2.12653 D5 0.01333 0.00000 -0.00011 0.00102 0.00091 0.01424 D6 -2.12254 0.00000 -0.00015 0.00090 0.00075 -2.12178 D7 -0.00021 0.00001 -0.00004 0.00088 0.00084 0.00064 D8 -3.12491 0.00000 0.00001 -0.00087 -0.00086 -3.12577 D9 3.12508 0.00000 0.00003 -0.00072 -0.00069 3.12439 D10 0.00037 -0.00001 0.00008 -0.00247 -0.00239 -0.00202 D11 -1.25094 0.00000 0.00007 0.00001 0.00007 -1.25087 D12 0.97657 0.00000 0.00005 -0.00008 -0.00003 0.97655 D13 3.00655 0.00000 0.00003 -0.00006 -0.00002 3.00653 D14 0.89163 0.00000 0.00004 -0.00012 -0.00007 0.89155 D15 3.11914 0.00000 0.00003 -0.00020 -0.00017 3.11897 D16 -1.13407 0.00000 0.00001 -0.00018 -0.00017 -1.13424 D17 3.02015 0.00001 0.00000 -0.00003 -0.00003 3.02012 D18 -1.03552 0.00001 -0.00002 -0.00011 -0.00013 -1.03565 D19 0.99445 0.00001 -0.00004 -0.00009 -0.00013 0.99433 D20 -0.95493 -0.00001 0.00008 -0.00015 -0.00007 -0.95500 D21 -3.08422 -0.00001 0.00008 -0.00014 -0.00006 -3.08427 D22 1.16872 0.00000 0.00009 -0.00007 0.00002 1.16875 D23 1.03880 0.00000 0.00006 -0.00018 -0.00012 1.03868 D24 -1.09049 0.00000 0.00006 -0.00017 -0.00010 -1.09059 D25 -3.12073 0.00000 0.00007 -0.00009 -0.00002 -3.12076 D26 -3.11775 0.00000 0.00005 -0.00017 -0.00012 -3.11788 D27 1.03614 0.00000 0.00005 -0.00016 -0.00011 1.03603 D28 -0.99410 0.00000 0.00006 -0.00009 -0.00003 -0.99413 D29 1.03124 -0.00001 0.00008 -0.00067 -0.00059 1.03064 D30 -2.12596 0.00000 0.00004 0.00095 0.00099 -2.12498 D31 -3.13959 -0.00001 0.00010 -0.00066 -0.00057 -3.14016 D32 -0.01361 0.00000 0.00005 0.00096 0.00101 -0.01260 D33 -1.00369 0.00000 0.00014 -0.00066 -0.00053 -1.00422 D34 2.12229 0.00001 0.00009 0.00096 0.00105 2.12334 D35 -0.97655 0.00000 -0.00005 -0.00002 -0.00006 -0.97661 D36 1.25094 0.00000 -0.00007 -0.00001 -0.00008 1.25086 D37 -3.00654 0.00000 -0.00003 0.00002 -0.00001 -3.00655 D38 -3.11908 0.00000 -0.00002 -0.00002 -0.00004 -3.11912 D39 -0.89159 0.00000 -0.00004 -0.00002 -0.00006 -0.89165 D40 1.13411 0.00000 0.00000 0.00001 0.00002 1.13413 D41 1.03557 -0.00001 0.00003 -0.00009 -0.00006 1.03551 D42 -3.02012 -0.00001 0.00001 -0.00009 -0.00008 -3.02020 D43 -0.99442 0.00000 0.00005 -0.00005 -0.00001 -0.99443 D44 3.08426 0.00001 -0.00007 -0.00003 -0.00010 3.08415 D45 -1.16869 0.00001 -0.00008 -0.00007 -0.00015 -1.16884 D46 0.95498 0.00001 -0.00007 -0.00007 -0.00014 0.95484 D47 1.09056 0.00000 -0.00005 -0.00014 -0.00019 1.09037 D48 3.12080 0.00000 -0.00006 -0.00018 -0.00023 3.12057 D49 -1.03871 0.00000 -0.00004 -0.00018 -0.00022 -1.03893 D50 -1.03607 0.00000 -0.00004 -0.00012 -0.00016 -1.03623 D51 0.99416 0.00000 -0.00005 -0.00016 -0.00020 0.99396 D52 3.11784 0.00000 -0.00003 -0.00016 -0.00019 3.11764 D53 -0.00005 0.00000 -0.00001 0.00023 0.00022 0.00016 D54 -2.20464 0.00000 0.00005 0.00021 0.00026 -2.20438 D55 2.10108 0.00000 -0.00011 0.00010 -0.00001 2.10108 D56 2.20456 0.00000 -0.00006 0.00013 0.00007 2.20463 D57 -0.00003 0.00000 -0.00001 0.00012 0.00011 0.00008 D58 -1.97749 -0.00001 -0.00016 0.00001 -0.00015 -1.97764 D59 -2.10117 0.00000 0.00009 0.00027 0.00036 -2.10081 D60 1.97743 0.00001 0.00015 0.00025 0.00040 1.97783 D61 -0.00003 0.00000 -0.00001 0.00014 0.00013 0.00010 D62 -1.87989 0.00000 -0.00056 -0.00043 -0.00099 -1.88088 D63 2.29598 0.00000 -0.00052 -0.00042 -0.00093 2.29504 D64 0.19704 0.00000 -0.00061 -0.00045 -0.00106 0.19598 D65 1.87994 0.00000 0.00057 0.00021 0.00078 1.88072 D66 -0.19698 0.00000 0.00062 0.00023 0.00084 -0.19614 D67 -2.29593 0.00000 0.00053 0.00020 0.00073 -2.29520 D68 -0.00007 0.00000 -0.00001 0.00031 0.00029 0.00022 D69 2.11176 0.00000 -0.00004 0.00027 0.00024 2.11199 D70 -2.11314 0.00000 -0.00003 0.00023 0.00020 -2.11294 D71 -2.11189 0.00000 0.00001 0.00030 0.00031 -2.11158 D72 -0.00006 0.00000 -0.00001 0.00026 0.00025 0.00019 D73 2.05823 0.00000 0.00000 0.00022 0.00021 2.05844 D74 2.11302 0.00000 0.00000 0.00029 0.00029 2.11331 D75 -2.05834 0.00000 -0.00002 0.00025 0.00023 -2.05810 D76 -0.00005 0.00000 -0.00001 0.00021 0.00020 0.00015 D77 0.32379 -0.00001 -0.00100 -0.00051 -0.00151 0.32228 D78 -1.74929 0.00000 -0.00098 -0.00049 -0.00146 -1.75075 D79 2.33181 -0.00001 -0.00093 -0.00050 -0.00143 2.33038 D80 -0.32381 0.00001 0.00099 0.00061 0.00161 -0.32221 D81 1.74927 0.00000 0.00097 0.00058 0.00155 1.75082 D82 -2.33183 0.00001 0.00092 0.00060 0.00152 -2.33031 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002918 0.001800 NO RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-9.407957D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872574 -0.671041 -0.775505 2 6 0 -0.674349 -1.302398 -0.090609 3 6 0 -0.674353 1.302358 -0.090523 4 6 0 -1.872799 0.671028 -0.775066 5 1 0 -2.635067 -1.308210 -1.193902 6 1 0 -2.634650 1.308227 -1.194584 7 6 0 0.572433 -0.778777 -0.855818 8 1 0 0.656430 -1.231098 -1.862457 9 6 0 0.572353 0.778721 -0.855887 10 1 0 0.656219 1.230963 -1.862574 11 1 0 -0.699313 2.409136 -0.102629 12 1 0 -0.699332 -2.409175 -0.102727 13 6 0 -0.640912 0.772051 1.366315 14 1 0 0.255602 1.166708 1.877248 15 1 0 -1.513545 1.159330 1.919903 16 6 0 -0.641100 -0.772099 1.366266 17 1 0 0.255235 -1.166967 1.877350 18 1 0 -1.513907 -1.159212 1.919698 19 8 0 1.801556 1.157801 -0.200138 20 8 0 1.801599 -1.157713 -0.199917 21 6 0 2.393571 0.000113 0.415293 22 1 0 2.168872 0.000215 1.491177 23 1 0 3.461525 0.000103 0.154132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517708 0.000000 3 C 2.408161 2.604756 0.000000 4 C 1.342069 2.408147 1.517712 0.000000 5 H 1.078163 2.249823 3.446290 2.161912 0.000000 6 H 2.161918 3.446289 2.249834 1.078163 2.616438 7 C 2.448697 1.553766 2.543870 2.843873 3.268433 8 H 2.809091 2.217093 3.365877 3.346266 3.359592 9 C 2.843578 2.543810 1.553787 2.448856 3.841494 10 H 3.345764 3.365738 2.217134 2.809294 4.210355 11 H 3.364044 3.711637 1.107125 2.202330 4.330898 12 H 2.202326 1.107125 3.711637 3.364032 2.479890 13 C 2.861275 2.535169 1.550717 2.472502 3.854718 14 H 3.865689 3.291466 2.180674 3.436649 4.890107 15 H 3.277863 3.287326 2.183235 2.762311 4.128238 16 C 2.472635 1.550744 2.535097 2.860945 3.289039 17 H 3.436736 2.180671 3.291539 3.865497 4.219760 18 H 2.762440 2.183276 3.287122 3.277245 3.312658 19 O 4.144266 3.492088 2.482546 3.750783 5.172272 20 O 3.750693 2.482580 3.492027 4.144429 4.549138 21 C 4.479781 3.371143 3.371031 4.479843 5.439523 22 H 4.682064 3.504676 3.504466 4.681982 5.656806 23 H 5.455939 4.343024 4.342949 5.456057 6.379444 6 7 8 9 10 6 H 0.000000 7 C 3.841319 0.000000 8 H 4.210158 1.106785 0.000000 9 C 3.268021 1.557498 2.249360 0.000000 10 H 3.358869 2.249363 2.462061 1.106786 0.000000 11 H 2.479898 3.513890 4.264544 2.200633 2.514551 12 H 4.330899 2.200620 2.514479 3.513845 4.264409 13 C 3.289481 2.969031 4.015055 2.531845 3.509825 14 H 4.220159 3.369709 4.460440 2.778650 3.761767 15 H 3.313469 3.976454 4.972845 3.492971 4.361209 16 C 3.854861 2.531869 3.509831 2.969087 4.015060 17 H 4.890276 2.778760 3.761811 3.369993 4.460705 18 H 4.128326 3.492998 4.361219 3.976423 4.972722 19 O 4.548789 2.385580 3.127532 1.443832 2.020110 20 O 5.172092 1.443831 2.020108 2.385606 3.127634 21 C 5.439290 2.353494 3.117961 2.353500 3.118022 22 H 5.656681 2.943439 3.879494 2.943409 3.879498 23 H 6.379152 3.158086 3.667566 3.158116 3.667678 11 12 13 14 15 11 H 0.000000 12 H 4.818310 0.000000 13 C 2.200285 3.504524 0.000000 14 H 2.524956 4.197516 1.104782 0.000000 15 H 2.513090 4.181890 1.103600 1.769676 0.000000 16 C 3.504468 2.200306 1.544150 2.196395 2.190455 17 H 4.197617 2.524873 2.196367 2.333675 2.922679 18 H 4.181683 2.513194 2.190463 2.922818 2.318542 19 O 2.798159 4.357436 2.927154 2.589515 3.935031 20 O 4.357343 2.798260 3.484671 3.479606 4.566455 21 C 3.954436 3.954625 3.272371 2.840628 4.344328 22 H 4.070578 4.070907 2.916540 2.273842 3.884270 23 H 4.814763 4.814907 4.346870 3.822047 5.404912 16 17 18 19 20 16 C 0.000000 17 H 1.104782 0.000000 18 H 1.103601 1.769666 0.000000 19 O 3.484925 3.480174 4.566678 0.000000 20 O 2.927184 2.589665 3.935144 2.315513 0.000000 21 C 3.272596 2.841156 4.344612 1.438568 1.438567 22 H 2.916850 2.274523 3.884684 2.082179 2.082183 23 H 4.347079 3.822542 5.405198 2.054572 2.054566 21 22 23 21 C 0.000000 22 H 1.099097 0.000000 23 H 1.099423 1.859742 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 2.021203 0.670956 -0.659293 2 6 0 0.793115 1.302370 -0.029568 3 6 0 0.793005 -1.302386 -0.029463 4 6 0 2.021351 -0.671113 -0.658835 5 1 0 2.801950 1.308090 -1.042608 6 1 0 2.801456 -1.308347 -1.043289 7 6 0 -0.417622 0.778794 -0.850648 8 1 0 -0.455762 1.231109 -1.860068 9 6 0 -0.417605 -0.778704 -0.850702 10 1 0 -0.455650 -1.230952 -1.860157 11 1 0 0.818443 -2.409165 -0.040414 12 1 0 0.818669 2.409146 -0.040547 13 6 0 0.693409 -0.772063 1.424346 14 1 0 -0.225417 -1.166679 1.894008 15 1 0 1.539963 -1.159374 2.017025 16 6 0 0.693663 0.772086 1.424294 17 1 0 -0.224957 1.166997 1.894109 18 1 0 1.540432 1.159167 2.016820 19 8 0 -1.675357 -1.157727 -0.251494 20 8 0 -1.675313 1.157787 -0.251293 21 6 0 -2.294683 -0.000008 0.336385 22 1 0 -2.119115 -0.000110 1.421370 23 1 0 -3.349663 0.000044 0.026956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948589 1.1848694 1.0821573 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 389.1773752536 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000024 0.000019 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) = -0.113671507380 A.U. after 9 cycles NFock= 8 Conv=0.63D-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 -0.000077269 0.000039828 0.000115967 2 6 0.000030569 0.000001905 0.000001787 3 6 0.000013290 -0.000001967 0.000017665 4 6 0.000045781 -0.000035992 -0.000101061 5 1 0.000023434 -0.000012267 -0.000037246 6 1 -0.000015450 0.000011974 0.000033308 7 6 0.000008011 -0.000008837 0.000004194 8 1 -0.000000416 -0.000000338 -0.000007246 9 6 0.000007124 0.000012709 0.000009255 10 1 -0.000002844 0.000000257 -0.000004189 11 1 -0.000001778 0.000005727 -0.000010455 12 1 -0.000002758 -0.000005463 -0.000008157 13 6 -0.000016999 -0.000006202 -0.000008800 14 1 -0.000000316 -0.000000785 0.000005730 15 1 0.000002762 -0.000001783 0.000005646 16 6 -0.000010371 -0.000002146 -0.000014958 17 1 0.000001448 -0.000001028 0.000004697 18 1 0.000002545 0.000002561 0.000000785 19 8 -0.000008527 -0.000001242 -0.000010968 20 8 -0.000010737 0.000003450 -0.000009449 21 6 0.000015913 -0.000000590 0.000015977 22 1 -0.000002078 -0.000000640 -0.000002314 23 1 -0.000001334 0.000000869 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115967 RMS 0.000024729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032733 RMS 0.000006298 Search for a local minimum. Step number 12 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 5 6 7 8 9 10 11 12 DE= 1.49D-08 DEPred=-9.41D-08 R=-1.59D-01 Trust test=-1.59D-01 RLast= 5.98D-03 DXMaxT set to 7.73D-01 ITU= -1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00298 0.00507 0.00658 0.01386 Eigenvalues --- 0.01876 0.01921 0.02661 0.03123 0.03611 Eigenvalues --- 0.03957 0.04295 0.04410 0.04910 0.05004 Eigenvalues --- 0.05040 0.05130 0.05439 0.06895 0.07253 Eigenvalues --- 0.07690 0.07780 0.07853 0.07995 0.08386 Eigenvalues --- 0.08484 0.08642 0.09532 0.10149 0.10350 Eigenvalues --- 0.11560 0.11616 0.12058 0.12980 0.15980 Eigenvalues --- 0.16211 0.18870 0.21662 0.24187 0.24792 Eigenvalues --- 0.25016 0.26094 0.26575 0.28227 0.31439 Eigenvalues --- 0.33009 0.33382 0.33849 0.33975 0.33988 Eigenvalues --- 0.34022 0.34038 0.34068 0.34094 0.34186 Eigenvalues --- 0.34255 0.34703 0.37938 0.38877 0.40743 Eigenvalues --- 0.42937 0.44889 0.66515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.98856774D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.30863 1.12975 -0.48593 -0.06995 0.11750 Iteration 1 RMS(Cart)= 0.00016379 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86805 0.00001 0.00000 0.00004 0.00004 2.86809 R2 2.53614 -0.00002 0.00004 -0.00005 -0.00002 2.53613 R3 2.03743 0.00001 -0.00004 0.00004 0.00000 2.03743 R4 2.93619 0.00001 0.00004 -0.00003 0.00001 2.93621 R5 2.09216 0.00001 -0.00001 0.00001 0.00000 2.09216 R6 2.93048 -0.00001 -0.00002 -0.00002 -0.00004 2.93044 R7 2.86806 0.00001 -0.00001 0.00005 0.00004 2.86810 R8 2.93623 0.00000 0.00000 -0.00001 -0.00002 2.93621 R9 2.09216 0.00001 -0.00001 0.00001 0.00000 2.09216 R10 2.93043 0.00000 0.00003 -0.00004 -0.00001 2.93042 R11 2.03743 0.00001 -0.00004 0.00004 0.00000 2.03743 R12 2.09152 0.00001 0.00000 0.00000 0.00000 2.09152 R13 2.94324 0.00000 0.00009 -0.00008 0.00001 2.94325 R14 2.72844 -0.00001 0.00001 -0.00004 -0.00003 2.72841 R15 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 R16 2.72845 -0.00001 0.00000 -0.00004 -0.00003 2.72841 R17 2.08774 0.00000 -0.00001 0.00001 0.00000 2.08774 R18 2.08550 0.00000 0.00001 -0.00001 0.00000 2.08550 R19 2.91802 0.00000 -0.00002 -0.00001 -0.00003 2.91799 R20 2.08774 0.00000 -0.00001 0.00001 0.00000 2.08774 R21 2.08550 0.00000 0.00001 -0.00001 0.00000 2.08550 R22 2.71850 0.00001 0.00002 0.00000 0.00001 2.71851 R23 2.71850 0.00001 0.00002 0.00000 0.00002 2.71851 R24 2.07699 0.00000 0.00001 -0.00001 -0.00001 2.07699 R25 2.07761 0.00000 0.00000 0.00000 -0.00001 2.07760 A1 1.99981 0.00000 0.00001 -0.00001 0.00000 1.99981 A2 2.08016 -0.00001 -0.00005 -0.00004 -0.00009 2.08007 A3 2.20308 0.00001 0.00006 0.00005 0.00011 2.20319 A4 1.84531 0.00001 0.00004 0.00003 0.00007 1.84538 A5 1.97481 0.00000 0.00000 -0.00005 -0.00005 1.97476 A6 1.87405 -0.00001 -0.00004 -0.00006 -0.00009 1.87396 A7 1.92795 0.00000 0.00002 -0.00005 -0.00003 1.92793 A8 1.90734 0.00001 -0.00002 0.00006 0.00004 1.90738 A9 1.93117 0.00000 -0.00001 0.00008 0.00006 1.93123 A10 1.84546 0.00000 -0.00012 0.00008 -0.00004 1.84542 A11 1.97481 0.00000 0.00000 -0.00005 -0.00005 1.97476 A12 1.87392 -0.00001 0.00010 -0.00010 0.00000 1.87392 A13 1.92795 0.00000 0.00003 -0.00004 -0.00001 1.92793 A14 1.90732 0.00001 0.00001 0.00005 0.00005 1.90737 A15 1.93117 0.00001 -0.00001 0.00006 0.00005 1.93122 A16 1.99983 0.00000 0.00000 -0.00001 -0.00001 1.99981 A17 2.20309 0.00001 0.00005 0.00005 0.00010 2.20319 A18 2.08017 -0.00001 -0.00007 -0.00004 -0.00010 2.08007 A19 1.95099 0.00000 -0.00001 0.00000 -0.00002 1.95097 A20 1.91451 0.00000 0.00002 0.00000 0.00001 1.91452 A21 1.95083 0.00000 0.00002 -0.00001 0.00002 1.95085 A22 1.99176 0.00000 0.00004 -0.00005 -0.00001 1.99175 A23 1.81451 0.00000 -0.00002 0.00003 0.00002 1.81453 A24 1.83642 0.00000 -0.00005 0.00003 -0.00002 1.83641 A25 1.91455 0.00000 -0.00003 0.00001 -0.00003 1.91453 A26 1.95102 0.00000 -0.00005 0.00001 -0.00003 1.95098 A27 1.95077 0.00000 0.00009 -0.00003 0.00006 1.95083 A28 1.99177 0.00000 0.00003 -0.00004 -0.00001 1.99175 A29 1.83640 0.00000 -0.00002 0.00002 0.00000 1.83640 A30 1.81451 0.00000 -0.00002 0.00004 0.00002 1.81453 A31 1.90690 0.00000 -0.00002 0.00003 0.00001 1.90691 A32 1.91155 0.00000 0.00000 0.00002 0.00002 1.91157 A33 1.91978 0.00000 0.00004 -0.00002 0.00003 1.91981 A34 1.85908 0.00000 -0.00002 -0.00001 -0.00004 1.85904 A35 1.93621 0.00000 -0.00001 0.00000 -0.00001 1.93620 A36 1.92927 0.00000 0.00000 -0.00002 -0.00001 1.92926 A37 1.91984 0.00000 -0.00002 0.00000 -0.00002 1.91982 A38 1.90687 0.00000 0.00001 0.00002 0.00003 1.90690 A39 1.91157 0.00000 -0.00002 0.00003 0.00001 1.91158 A40 1.93618 0.00000 0.00004 -0.00002 0.00002 1.93619 A41 1.92928 0.00000 -0.00001 -0.00001 -0.00002 1.92926 A42 1.85906 0.00000 -0.00001 -0.00002 -0.00003 1.85904 A43 1.91067 0.00000 -0.00002 0.00002 0.00000 1.91066 A44 1.91066 0.00000 -0.00002 0.00002 0.00000 1.91066 A45 1.87067 -0.00001 -0.00007 0.00002 -0.00005 1.87063 A46 1.91194 0.00000 0.00003 -0.00002 0.00001 1.91195 A47 1.87353 0.00000 -0.00001 0.00001 0.00000 1.87353 A48 1.91195 0.00000 0.00002 -0.00002 0.00000 1.91195 A49 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A50 2.01652 0.00000 0.00002 0.00001 0.00003 2.01655 D1 -1.03155 0.00002 0.00046 -0.00013 0.00033 -1.03122 D2 3.13935 0.00002 0.00040 -0.00006 0.00035 3.13969 D3 1.00332 0.00002 0.00044 -0.00008 0.00036 1.00368 D4 2.12653 -0.00001 -0.00070 -0.00030 -0.00100 2.12553 D5 0.01424 -0.00001 -0.00075 -0.00023 -0.00098 0.01326 D6 -2.12178 -0.00001 -0.00071 -0.00025 -0.00097 -2.12275 D7 0.00064 -0.00002 -0.00070 0.00023 -0.00046 0.00017 D8 -3.12577 0.00000 0.00058 0.00030 0.00088 -3.12489 D9 3.12439 0.00001 0.00056 0.00042 0.00097 3.12536 D10 -0.00202 0.00003 0.00184 0.00048 0.00232 0.00029 D11 -1.25087 0.00000 0.00001 0.00003 0.00004 -1.25082 D12 0.97655 0.00000 0.00006 -0.00004 0.00002 0.97657 D13 3.00653 0.00000 0.00003 -0.00001 0.00002 3.00655 D14 0.89155 0.00000 0.00005 -0.00004 0.00001 0.89156 D15 3.11897 0.00000 0.00010 -0.00011 -0.00001 3.11896 D16 -1.13424 0.00000 0.00007 -0.00008 -0.00001 -1.13425 D17 3.02012 0.00000 0.00004 0.00006 0.00010 3.02022 D18 -1.03565 0.00000 0.00009 -0.00001 0.00008 -1.03557 D19 0.99433 0.00000 0.00006 0.00002 0.00007 0.99440 D20 -0.95500 0.00000 0.00012 -0.00011 0.00001 -0.95499 D21 -3.08427 0.00000 0.00008 -0.00010 -0.00002 -3.08429 D22 1.16875 0.00000 0.00009 -0.00010 -0.00001 1.16874 D23 1.03868 0.00000 0.00014 -0.00008 0.00006 1.03874 D24 -1.09059 0.00000 0.00010 -0.00007 0.00003 -1.09056 D25 -3.12076 0.00000 0.00011 -0.00007 0.00004 -3.12072 D26 -3.11788 0.00000 0.00016 -0.00006 0.00010 -3.11778 D27 1.03603 0.00000 0.00011 -0.00005 0.00006 1.03610 D28 -0.99413 0.00000 0.00012 -0.00005 0.00007 -0.99406 D29 1.03064 0.00001 0.00053 -0.00019 0.00034 1.03098 D30 -2.12498 -0.00001 -0.00065 -0.00025 -0.00090 -2.12588 D31 -3.14016 0.00001 0.00048 -0.00022 0.00026 -3.13990 D32 -0.01260 -0.00001 -0.00070 -0.00027 -0.00098 -0.01357 D33 -1.00422 0.00001 0.00053 -0.00024 0.00029 -1.00392 D34 2.12334 -0.00001 -0.00065 -0.00030 -0.00094 2.12240 D35 -0.97661 0.00000 0.00001 0.00000 0.00001 -0.97660 D36 1.25086 0.00000 -0.00001 -0.00004 -0.00005 1.25081 D37 -3.00655 0.00000 0.00000 -0.00001 -0.00001 -3.00656 D38 -3.11912 0.00001 0.00008 0.00003 0.00011 -3.11901 D39 -0.89165 0.00000 0.00006 -0.00001 0.00005 -0.89160 D40 1.13413 0.00000 0.00006 0.00002 0.00009 1.13421 D41 1.03551 0.00000 0.00007 -0.00005 0.00002 1.03553 D42 -3.02020 -0.00001 0.00005 -0.00010 -0.00004 -3.02025 D43 -0.99443 0.00000 0.00006 -0.00006 0.00000 -0.99443 D44 3.08415 0.00000 0.00006 0.00004 0.00010 3.08425 D45 -1.16884 0.00000 0.00002 0.00006 0.00007 -1.16877 D46 0.95484 0.00000 0.00005 0.00004 0.00009 0.95493 D47 1.09037 0.00000 0.00014 -0.00002 0.00012 1.09050 D48 3.12057 0.00000 0.00010 -0.00001 0.00009 3.12066 D49 -1.03893 0.00000 0.00014 -0.00003 0.00011 -1.03882 D50 -1.03623 0.00000 0.00011 -0.00005 0.00007 -1.03617 D51 0.99396 0.00000 0.00007 -0.00003 0.00004 0.99400 D52 3.11764 0.00000 0.00011 -0.00005 0.00006 3.11770 D53 0.00016 0.00000 -0.00018 0.00007 -0.00011 0.00005 D54 -2.20438 0.00000 -0.00012 0.00008 -0.00004 -2.20442 D55 2.10108 0.00000 -0.00010 0.00004 -0.00005 2.10102 D56 2.20463 0.00000 -0.00016 0.00002 -0.00014 2.20449 D57 0.00008 0.00000 -0.00009 0.00004 -0.00006 0.00003 D58 -1.97764 0.00000 -0.00008 0.00000 -0.00008 -1.97772 D59 -2.10081 0.00000 -0.00019 0.00006 -0.00013 -2.10094 D60 1.97783 0.00000 -0.00012 0.00007 -0.00005 1.97777 D61 0.00010 0.00000 -0.00011 0.00004 -0.00007 0.00003 D62 -1.88088 0.00000 0.00037 -0.00022 0.00015 -1.88073 D63 2.29504 0.00000 0.00038 -0.00023 0.00016 2.29520 D64 0.19598 0.00000 0.00037 -0.00020 0.00017 0.19615 D65 1.88072 0.00000 -0.00019 0.00014 -0.00005 1.88067 D66 -0.19614 0.00000 -0.00019 0.00014 -0.00005 -0.19619 D67 -2.29520 0.00000 -0.00021 0.00017 -0.00005 -2.29525 D68 0.00022 0.00000 -0.00024 0.00009 -0.00015 0.00007 D69 2.11199 0.00000 -0.00021 0.00010 -0.00011 2.11188 D70 -2.11294 0.00000 -0.00020 0.00006 -0.00014 -2.11308 D71 -2.11158 0.00000 -0.00024 0.00006 -0.00017 -2.11176 D72 0.00019 0.00000 -0.00021 0.00007 -0.00013 0.00005 D73 2.05844 0.00000 -0.00020 0.00003 -0.00016 2.05828 D74 2.11331 0.00000 -0.00021 0.00009 -0.00011 2.11320 D75 -2.05810 0.00000 -0.00018 0.00010 -0.00007 -2.05818 D76 0.00015 0.00000 -0.00016 0.00006 -0.00010 0.00005 D77 0.32228 0.00000 0.00042 -0.00028 0.00015 0.32243 D78 -1.75075 0.00000 0.00042 -0.00026 0.00017 -1.75059 D79 2.33038 0.00000 0.00039 -0.00026 0.00013 2.33050 D80 -0.32221 0.00000 -0.00050 0.00030 -0.00020 -0.32241 D81 1.75082 0.00000 -0.00050 0.00028 -0.00021 1.75061 D82 -2.33031 0.00000 -0.00046 0.00028 -0.00017 -2.33049 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.112999D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3421 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5538 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5507 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5538 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1068 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5575 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4438 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1068 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4438 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1048 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1036 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5442 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1048 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1036 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4386 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4386 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0991 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5809 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1844 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.227 -DE/DX = 0.0 ! ! A4 A(1,2,7) 105.7284 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.148 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3751 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4636 -DE/DX = 0.0 ! ! A8 A(7,2,16) 109.2827 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.6479 -DE/DX = 0.0 ! ! A10 A(4,3,9) 105.737 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1481 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3679 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4632 -DE/DX = 0.0 ! ! A14 A(9,3,13) 109.2814 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.6481 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5817 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.2276 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1851 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.7833 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6931 -DE/DX = 0.0 ! ! A21 A(2,7,20) 111.7743 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.1196 -DE/DX = 0.0 ! ! A23 A(8,7,20) 103.9636 -DE/DX = 0.0 ! ! A24 A(9,7,20) 105.2194 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6958 -DE/DX = 0.0 ! ! A26 A(3,9,10) 111.785 -DE/DX = 0.0 ! ! A27 A(3,9,19) 111.7708 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.1198 -DE/DX = 0.0 ! ! A29 A(7,9,19) 105.2177 -DE/DX = 0.0 ! ! A30 A(10,9,19) 103.9636 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2574 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5235 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.9953 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5174 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9369 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.5389 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9985 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2554 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.5248 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9347 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.5394 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.5165 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.4732 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.4729 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1816 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5461 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.3456 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5464 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3452 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5383 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.1036 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.8713 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.4861 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.841 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8159 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.5693 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0365 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0935 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0141 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.1158 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.6693 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.952 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.2612 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 51.0822 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.7036 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.9872 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 173.0401 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.3385 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.9707 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7175 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.7159 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9643 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.5119 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4865 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8063 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.6412 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3604 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -56.9595 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 59.0516 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.7523 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.9179 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7219 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.5375 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.6586 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.9558 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.6692 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.2625 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.7126 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -51.0877 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.9806 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.3302 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -173.0448 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.9765 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.7089 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9696 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7086 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4739 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.7953 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -59.5265 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3718 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 56.9496 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.6278 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0094 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -126.3017 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 120.3829 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 126.316 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0048 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -113.3106 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -120.3678 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 113.3211 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0057 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -107.7664 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 131.4963 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.2287 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 107.7573 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.2381 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -131.5052 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0126 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 121.0082 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -121.0626 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.9849 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0108 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.9399 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 121.0837 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.9206 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0085 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 18.4653 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -100.3107 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 133.5208 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -18.4612 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 100.3146 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -133.517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872574 -0.671041 -0.775505 2 6 0 -0.674349 -1.302398 -0.090609 3 6 0 -0.674353 1.302358 -0.090523 4 6 0 -1.872799 0.671028 -0.775066 5 1 0 -2.635067 -1.308210 -1.193902 6 1 0 -2.634650 1.308227 -1.194584 7 6 0 0.572433 -0.778777 -0.855818 8 1 0 0.656430 -1.231098 -1.862457 9 6 0 0.572353 0.778721 -0.855887 10 1 0 0.656219 1.230963 -1.862574 11 1 0 -0.699313 2.409136 -0.102629 12 1 0 -0.699332 -2.409175 -0.102727 13 6 0 -0.640912 0.772051 1.366315 14 1 0 0.255602 1.166708 1.877248 15 1 0 -1.513545 1.159330 1.919903 16 6 0 -0.641100 -0.772099 1.366266 17 1 0 0.255235 -1.166967 1.877350 18 1 0 -1.513907 -1.159212 1.919698 19 8 0 1.801556 1.157801 -0.200138 20 8 0 1.801599 -1.157713 -0.199917 21 6 0 2.393571 0.000113 0.415293 22 1 0 2.168872 0.000215 1.491177 23 1 0 3.461525 0.000103 0.154132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517708 0.000000 3 C 2.408161 2.604756 0.000000 4 C 1.342069 2.408147 1.517712 0.000000 5 H 1.078163 2.249823 3.446290 2.161912 0.000000 6 H 2.161918 3.446289 2.249834 1.078163 2.616438 7 C 2.448697 1.553766 2.543870 2.843873 3.268433 8 H 2.809091 2.217093 3.365877 3.346266 3.359592 9 C 2.843578 2.543810 1.553787 2.448856 3.841494 10 H 3.345764 3.365738 2.217134 2.809294 4.210355 11 H 3.364044 3.711637 1.107125 2.202330 4.330898 12 H 2.202326 1.107125 3.711637 3.364032 2.479890 13 C 2.861275 2.535169 1.550717 2.472502 3.854718 14 H 3.865689 3.291466 2.180674 3.436649 4.890107 15 H 3.277863 3.287326 2.183235 2.762311 4.128238 16 C 2.472635 1.550744 2.535097 2.860945 3.289039 17 H 3.436736 2.180671 3.291539 3.865497 4.219760 18 H 2.762440 2.183276 3.287122 3.277245 3.312658 19 O 4.144266 3.492088 2.482546 3.750783 5.172272 20 O 3.750693 2.482580 3.492027 4.144429 4.549138 21 C 4.479781 3.371143 3.371031 4.479843 5.439523 22 H 4.682064 3.504676 3.504466 4.681982 5.656806 23 H 5.455939 4.343024 4.342949 5.456057 6.379444 6 7 8 9 10 6 H 0.000000 7 C 3.841319 0.000000 8 H 4.210158 1.106785 0.000000 9 C 3.268021 1.557498 2.249360 0.000000 10 H 3.358869 2.249363 2.462061 1.106786 0.000000 11 H 2.479898 3.513890 4.264544 2.200633 2.514551 12 H 4.330899 2.200620 2.514479 3.513845 4.264409 13 C 3.289481 2.969031 4.015055 2.531845 3.509825 14 H 4.220159 3.369709 4.460440 2.778650 3.761767 15 H 3.313469 3.976454 4.972845 3.492971 4.361209 16 C 3.854861 2.531869 3.509831 2.969087 4.015060 17 H 4.890276 2.778760 3.761811 3.369993 4.460705 18 H 4.128326 3.492998 4.361219 3.976423 4.972722 19 O 4.548789 2.385580 3.127532 1.443832 2.020110 20 O 5.172092 1.443831 2.020108 2.385606 3.127634 21 C 5.439290 2.353494 3.117961 2.353500 3.118022 22 H 5.656681 2.943439 3.879494 2.943409 3.879498 23 H 6.379152 3.158086 3.667566 3.158116 3.667678 11 12 13 14 15 11 H 0.000000 12 H 4.818310 0.000000 13 C 2.200285 3.504524 0.000000 14 H 2.524956 4.197516 1.104782 0.000000 15 H 2.513090 4.181890 1.103600 1.769676 0.000000 16 C 3.504468 2.200306 1.544150 2.196395 2.190455 17 H 4.197617 2.524873 2.196367 2.333675 2.922679 18 H 4.181683 2.513194 2.190463 2.922818 2.318542 19 O 2.798159 4.357436 2.927154 2.589515 3.935031 20 O 4.357343 2.798260 3.484671 3.479606 4.566455 21 C 3.954436 3.954625 3.272371 2.840628 4.344328 22 H 4.070578 4.070907 2.916540 2.273842 3.884270 23 H 4.814763 4.814907 4.346870 3.822047 5.404912 16 17 18 19 20 16 C 0.000000 17 H 1.104782 0.000000 18 H 1.103601 1.769666 0.000000 19 O 3.484925 3.480174 4.566678 0.000000 20 O 2.927184 2.589665 3.935144 2.315513 0.000000 21 C 3.272596 2.841156 4.344612 1.438568 1.438567 22 H 2.916850 2.274523 3.884684 2.082179 2.082183 23 H 4.347079 3.822542 5.405198 2.054572 2.054566 21 22 23 21 C 0.000000 22 H 1.099097 0.000000 23 H 1.099423 1.859742 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 2.021203 0.670956 -0.659293 2 6 0 0.793115 1.302370 -0.029568 3 6 0 0.793005 -1.302386 -0.029463 4 6 0 2.021351 -0.671113 -0.658835 5 1 0 2.801950 1.308090 -1.042608 6 1 0 2.801456 -1.308347 -1.043289 7 6 0 -0.417622 0.778794 -0.850648 8 1 0 -0.455762 1.231109 -1.860068 9 6 0 -0.417605 -0.778704 -0.850702 10 1 0 -0.455650 -1.230952 -1.860157 11 1 0 0.818443 -2.409165 -0.040414 12 1 0 0.818669 2.409146 -0.040547 13 6 0 0.693409 -0.772063 1.424346 14 1 0 -0.225417 -1.166679 1.894008 15 1 0 1.539963 -1.159374 2.017025 16 6 0 0.693663 0.772086 1.424294 17 1 0 -0.224957 1.166997 1.894109 18 1 0 1.540432 1.159167 2.016820 19 8 0 -1.675357 -1.157727 -0.251494 20 8 0 -1.675313 1.157787 -0.251293 21 6 0 -2.294683 -0.000008 0.336385 22 1 0 -2.119115 -0.000110 1.421370 23 1 0 -3.349663 0.000044 0.026956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948589 1.1848694 1.0821573 ********************************************************************** 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 -- -1.16228 -1.10534 -1.04689 -0.97065 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85909 -0.80711 -0.77378 -0.76134 Alpha occ. eigenvalues -- -0.66504 -0.64969 -0.63610 -0.61520 -0.56585 Alpha occ. eigenvalues -- -0.56243 -0.55613 -0.51824 -0.51799 -0.50281 Alpha occ. eigenvalues -- -0.49215 -0.48783 -0.47042 -0.46949 -0.43644 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38131 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08033 0.11105 0.12193 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13938 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17453 0.18615 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22150 0.22224 0.22338 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16228 -1.10534 -1.04689 -0.97065 -0.95942 1 1 C 1S 0.15822 -0.30170 0.02465 -0.05168 0.18334 2 1PX -0.06566 0.07884 -0.01578 0.01946 -0.07482 3 1PY -0.03786 0.07252 0.01992 0.01536 0.13852 4 1PZ 0.02866 -0.04324 0.00573 0.04630 0.03715 5 2 C 1S 0.22566 -0.27846 0.10795 0.00070 0.43374 6 1PX -0.03594 -0.04879 -0.04215 0.05369 0.00446 7 1PY -0.07638 0.08343 0.00674 -0.00036 0.02853 8 1PZ -0.00665 0.00097 -0.00812 0.16258 -0.00325 9 3 C 1S 0.22568 -0.27845 -0.10795 0.00116 -0.43374 10 1PX -0.03593 -0.04880 0.04215 0.05368 -0.00441 11 1PY 0.07639 -0.08343 0.00674 0.00034 0.02853 12 1PZ -0.00665 0.00096 0.00812 0.16259 0.00341 13 4 C 1S 0.15822 -0.30171 -0.02465 -0.05147 -0.18339 14 1PX -0.06568 0.07888 0.01578 0.01935 0.07488 15 1PY 0.03786 -0.07253 0.01992 -0.01548 0.13849 16 1PZ 0.02861 -0.04315 -0.00573 0.04637 -0.03705 17 5 H 1S 0.04014 -0.08889 0.01120 -0.02066 0.09239 18 6 H 1S 0.04015 -0.08889 -0.01120 -0.02060 -0.09241 19 7 C 1S 0.33288 -0.05035 0.18532 -0.33135 0.17846 20 1PX -0.05397 -0.18248 -0.11152 0.00970 0.11425 21 1PY -0.06843 0.00093 0.10303 0.04499 0.10168 22 1PZ 0.08295 0.00656 0.06884 0.06379 0.02704 23 8 H 1S 0.10439 -0.02333 0.07333 -0.16579 0.08712 24 9 C 1S 0.33288 -0.05035 -0.18531 -0.33119 -0.17879 25 1PX -0.05398 -0.18248 0.11153 0.00983 -0.11422 26 1PY 0.06842 -0.00093 0.10304 -0.04509 0.10165 27 1PZ 0.08296 0.00655 -0.06883 0.06382 -0.02699 28 10 H 1S 0.10439 -0.02333 -0.07332 -0.16571 -0.08729 29 11 H 1S 0.06958 -0.08781 -0.05269 0.00081 -0.20927 30 12 H 1S 0.06958 -0.08782 0.05269 0.00059 0.20927 31 13 C 1S 0.17722 -0.22226 -0.04499 0.36592 -0.20623 32 1PX -0.01157 -0.02572 0.00825 0.00639 -0.00772 33 1PY 0.03035 -0.03668 0.02678 0.07154 0.12071 34 1PZ -0.06259 0.06956 0.02129 0.04203 0.07924 35 14 H 1S 0.07567 -0.06728 -0.02816 0.16505 -0.09397 36 15 H 1S 0.05867 -0.08890 -0.01679 0.16840 -0.09718 37 16 C 1S 0.17720 -0.22227 0.04498 0.36570 0.20660 38 1PX -0.01158 -0.02569 -0.00825 0.00636 0.00773 39 1PY -0.03036 0.03669 0.02678 -0.07166 0.12063 40 1PZ -0.06258 0.06956 -0.02130 0.04212 -0.07919 41 17 H 1S 0.07566 -0.06729 0.02815 0.16495 0.09415 42 18 H 1S 0.05867 -0.08890 0.01679 0.16829 0.09735 43 19 O 1S 0.36551 0.34059 -0.60495 0.01275 0.18635 44 1PX 0.08411 -0.02082 -0.07586 -0.16598 -0.08861 45 1PY 0.16389 0.13470 -0.08049 0.05609 0.04197 46 1PZ -0.00319 0.01649 0.00593 0.13346 0.03580 47 20 O 1S 0.36550 0.34059 0.60497 0.01295 -0.18633 48 1PX 0.08410 -0.02083 0.07585 -0.16606 0.08842 49 1PY -0.16389 -0.13470 -0.08051 -0.05615 0.04190 50 1PZ -0.00323 0.01647 -0.00596 0.13349 -0.03566 51 21 C 1S 0.26400 0.27558 0.00001 0.31868 0.00018 52 1PX 0.13113 0.07965 0.00001 -0.02989 -0.00002 53 1PY 0.00000 0.00001 0.25368 0.00006 -0.12555 54 1PZ -0.08695 -0.08810 0.00002 0.03538 0.00000 55 22 H 1S 0.09618 0.08295 0.00000 0.16529 0.00009 56 23 H 1S 0.07398 0.09715 0.00000 0.14766 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -0.94987 -0.85909 -0.80711 -0.77378 -0.76134 1 1 C 1S 0.43791 -0.16356 0.06960 -0.11518 0.31715 2 1PX 0.04543 -0.09086 0.00622 -0.15246 0.00235 3 1PY -0.14780 0.06988 0.05105 0.16640 0.22801 4 1PZ -0.03045 0.00196 0.03047 0.08159 -0.01667 5 2 C 1S -0.02395 0.07922 0.05797 0.34803 0.07217 6 1PX 0.14703 -0.08030 0.13234 0.00763 0.18172 7 1PY -0.02462 -0.01645 0.00835 0.12769 0.00438 8 1PZ -0.09248 -0.06793 0.16763 -0.00995 -0.19179 9 3 C 1S -0.02395 0.07922 -0.05805 0.34799 -0.07230 10 1PX 0.14703 -0.08029 -0.13235 0.00753 -0.18174 11 1PY 0.02460 0.01645 0.00839 -0.12769 0.00445 12 1PZ -0.09249 -0.06787 -0.16765 -0.00993 0.19178 13 4 C 1S 0.43792 -0.16359 -0.06965 -0.11530 -0.31706 14 1PX 0.04537 -0.09080 -0.00616 -0.15245 -0.00221 15 1PY 0.14779 -0.06988 0.05108 -0.16629 0.22808 16 1PZ -0.03062 0.00203 -0.03047 0.08166 0.01675 17 5 H 1S 0.18199 -0.09073 0.04602 -0.07540 0.23266 18 6 H 1S 0.18200 -0.09071 -0.04601 -0.07549 -0.23262 19 7 C 1S -0.17385 0.18961 -0.32451 -0.15599 -0.07225 20 1PX 0.02791 0.16209 0.03761 0.10700 0.06241 21 1PY 0.00618 -0.13134 -0.16954 0.18618 -0.03765 22 1PZ -0.01791 -0.05460 0.05090 0.14191 -0.02811 23 8 H 1S -0.06682 0.08238 -0.20868 -0.10227 -0.02652 24 9 C 1S -0.17382 0.18958 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0.11546 56 23 H 1S -0.00001 -0.00001 -0.00001 0.00001 0.02188 56 V Eigenvalues -- 0.23427 1 1 C 1S -0.01913 2 1PX -0.02030 3 1PY 0.03261 4 1PZ -0.00951 5 2 C 1S -0.01817 6 1PX -0.00556 7 1PY -0.03954 8 1PZ 0.06031 9 3 C 1S 0.01804 10 1PX 0.00560 11 1PY -0.03947 12 1PZ -0.06055 13 4 C 1S 0.01905 14 1PX 0.02026 15 1PY 0.03268 16 1PZ 0.00954 17 5 H 1S 0.00485 18 6 H 1S -0.00472 19 7 C 1S 0.00368 20 1PX 0.01587 21 1PY 0.01633 22 1PZ -0.01077 23 8 H 1S -0.01319 24 9 C 1S -0.00370 25 1PX -0.01591 26 1PY 0.01635 27 1PZ 0.01084 28 10 H 1S 0.01324 29 11 H 1S -0.03237 30 12 H 1S 0.03251 31 13 C 1S 0.40527 32 1PX -0.03230 33 1PY -0.06446 34 1PZ 0.22887 35 14 H 1S -0.38126 36 15 H 1S -0.35250 37 16 C 1S -0.40443 38 1PX 0.03222 39 1PY -0.06398 40 1PZ -0.22853 41 17 H 1S 0.38047 42 18 H 1S 0.35173 43 19 O 1S -0.00202 44 1PX 0.00361 45 1PY -0.00709 46 1PZ 0.00664 47 20 O 1S 0.00201 48 1PX -0.00362 49 1PY -0.00707 50 1PZ -0.00660 51 21 C 1S -0.00009 52 1PX 0.00002 53 1PY -0.01164 54 1PZ -0.00011 55 22 H 1S 0.00020 56 23 H 1S 0.00004 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12001 2 1PX 0.03864 1.02951 3 1PY 0.05290 0.02914 1.01269 4 1PZ -0.02540 -0.00444 -0.01915 1.01035 5 2 C 1S 0.22521 -0.34935 0.17968 0.17965 1.09983 6 1PX 0.38212 -0.42370 0.28942 0.29570 -0.00683 7 1PY -0.19254 0.24897 -0.06282 -0.12781 0.05661 8 1PZ -0.19471 0.29923 -0.14758 0.01121 0.00101 9 3 C 1S -0.00242 0.00688 0.00587 -0.00240 -0.03707 10 1PX -0.00001 0.00476 0.02146 -0.00800 -0.00432 11 1PY -0.00940 -0.01076 0.01416 0.00768 -0.02025 12 1PZ 0.00118 -0.02145 -0.01064 -0.02952 -0.00378 13 4 C 1S 0.32002 0.00501 -0.50780 -0.00445 -0.00242 14 1PX 0.00467 0.29708 -0.02261 0.33647 0.00691 15 1PY 0.50779 0.02275 -0.61111 -0.00881 -0.00586 16 1PZ -0.00525 0.33618 0.00925 0.80400 -0.00235 17 5 H 1S 0.58456 0.57060 0.46544 -0.28136 -0.01980 18 6 H 1S -0.01639 0.00230 0.02193 -0.00032 0.04294 19 7 C 1S -0.01467 0.02040 -0.00844 -0.00774 0.20823 20 1PX 0.01250 -0.03028 0.00114 -0.02453 0.30777 21 1PY -0.01049 0.02337 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0.00000 1.41737 49 1PY 0.00000 0.00000 0.00000 1.42858 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.78304 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.11958 52 1PX 0.00000 0.97709 53 1PY 0.00000 0.00000 0.68493 54 1PZ 0.00000 0.00000 0.00000 0.98887 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.88860 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86783 Gross orbital populations: 1 1 1 C 1S 1.12001 2 1PX 1.02951 3 1PY 1.01269 4 1PZ 1.01035 5 2 C 1S 1.09983 6 1PX 0.96242 7 1PY 1.07546 8 1PZ 0.98442 9 3 C 1S 1.09983 10 1PX 0.96240 11 1PY 1.07547 12 1PZ 0.98445 13 4 C 1S 1.12001 14 1PX 1.02949 15 1PY 1.01268 16 1PZ 1.01028 17 5 H 1S 0.85344 18 6 H 1S 0.85346 19 7 C 1S 1.12717 20 1PX 0.80610 21 1PY 0.96570 22 1PZ 0.99839 23 8 H 1S 0.86224 24 9 C 1S 1.12718 25 1PX 0.80608 26 1PY 0.96569 27 1PZ 0.99841 28 10 H 1S 0.86224 29 11 H 1S 0.86010 30 12 H 1S 0.86011 31 13 C 1S 1.09258 32 1PX 1.14960 33 1PY 1.00040 34 1PZ 1.01407 35 14 H 1S 0.85913 36 15 H 1S 0.86613 37 16 C 1S 1.09258 38 1PX 1.14960 39 1PY 1.00040 40 1PZ 1.01406 41 17 H 1S 0.85913 42 18 H 1S 0.86613 43 19 O 1S 1.85784 44 1PX 1.41734 45 1PY 1.42863 46 1PZ 1.78302 47 20 O 1S 1.85784 48 1PX 1.41737 49 1PY 1.42858 50 1PZ 1.78304 51 21 C 1S 1.11958 52 1PX 0.97709 53 1PY 0.68493 54 1PZ 0.98887 55 22 H 1S 0.88860 56 23 H 1S 0.86783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172567 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122121 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172463 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853445 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853461 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.897360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862240 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897359 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862240 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860104 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860107 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256648 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859130 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866129 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256647 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859128 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866132 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486835 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486835 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770478 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888598 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867826 Mulliken charges: 1 1 C -0.172567 2 C -0.122121 3 C -0.122146 4 C -0.172463 5 H 0.146555 6 H 0.146539 7 C 0.102640 8 H 0.137760 9 C 0.102641 10 H 0.137760 11 H 0.139896 12 H 0.139893 13 C -0.256648 14 H 0.140870 15 H 0.133871 16 C -0.256647 17 H 0.140872 18 H 0.133868 19 O -0.486835 20 O -0.486835 21 C 0.229522 22 H 0.111402 23 H 0.132174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026012 2 C 0.017772 3 C 0.017750 4 C -0.025924 7 C 0.240400 9 C 0.240401 13 C 0.018093 16 C 0.018093 19 O -0.486835 20 O -0.486835 21 C 0.473098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6025 Y= -0.0002 Z= 0.4165 Tot= 1.6557 N-N= 3.891773752536D+02 E-N=-7.019075904682D+02 KE=-3.769907221811D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162281 -1.094336 2 O -1.105342 -1.059324 3 O -1.046888 -0.881964 4 O -0.970652 -0.983711 5 O -0.959423 -0.976158 6 O -0.949872 -0.960464 7 O -0.859094 -0.813301 8 O -0.807108 -0.777677 9 O -0.773778 -0.781767 10 O -0.761335 -0.785855 11 O -0.665036 -0.657087 12 O -0.649686 -0.635241 13 O -0.636104 -0.623942 14 O -0.615202 -0.556223 15 O -0.565849 -0.554835 16 O -0.562430 -0.550345 17 O -0.556133 -0.521969 18 O -0.518244 -0.488717 19 O -0.517994 -0.521237 20 O -0.502808 -0.525082 21 O -0.492147 -0.458984 22 O -0.487825 -0.515548 23 O -0.470416 -0.350177 24 O -0.469491 -0.462494 25 O -0.436441 -0.439595 26 O -0.414178 -0.436408 27 O -0.413801 -0.433921 28 O -0.381315 -0.379803 29 O -0.380615 -0.322391 30 O -0.356225 -0.300981 31 V 0.028506 -0.286045 32 V 0.059973 -0.202111 33 V 0.080326 -0.165535 34 V 0.111047 -0.172471 35 V 0.121935 -0.226946 36 V 0.125410 -0.213459 37 V 0.134073 -0.204825 38 V 0.139381 -0.229763 39 V 0.144757 -0.210346 40 V 0.146750 -0.197037 41 V 0.154357 -0.242786 42 V 0.165578 -0.116642 43 V 0.174531 -0.234499 44 V 0.186146 -0.276610 45 V 0.192482 -0.271148 46 V 0.196052 -0.249987 47 V 0.202049 -0.273095 48 V 0.202879 -0.250397 49 V 0.205069 -0.251827 50 V 0.209082 -0.272236 51 V 0.221504 -0.255644 52 V 0.222237 -0.252632 53 V 0.223384 -0.246611 54 V 0.224584 -0.216212 55 V 0.233825 -0.269816 56 V 0.234270 -0.279192 Total kinetic energy from orbitals=-3.769907221811D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C9H12O2|BT1215|04-Mar-201 8|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.8725742308,-0.6710405581,-0.77 55050292|C,-0.6743488269,-1.3023977843,-0.0906087668|C,-0.6743526178,1 .3023583979,-0.0905232403|C,-1.8727985063,0.6710282802,-0.7750663831|H ,-2.63506651,-1.3082104554,-1.1939017925|H,-2.6346504848,1.3082270239, -1.1945841403|C,0.5724327807,-0.7787771182,-0.8558175209|H,0.656429869 3,-1.2310977297,-1.8624569095|C,0.5723529524,0.7787205625,-0.855887460 7|H,0.6562191604,1.2309634208,-1.8625740591|H,-0.6993133032,2.40913582 38,-0.1026289525|H,-0.6993318679,-2.4091746724,-0.1027273594|C,-0.6409 119017,0.7720505054,1.3663149191|H,0.2556019109,1.1667077288,1.8772482 237|H,-1.5135449812,1.1593300777,1.9199030026|C,-0.6410996514,-0.77209 94986,1.3662659397|H,0.2552348612,-1.1669674665,1.8773497058|H,-1.5139 072598,-1.1592116056,1.9196980432|O,1.8015561615,1.1578009081,-0.20013 81057|O,1.8015992675,-1.1577125764,-0.1999174291|C,2.3935708081,0.0001 13156,0.4152930569|H,2.1688724111,0.000215478,1.4911767077|H,3.4615249 587,0.0001031021,0.1541315503||Version=EM64W-G09RevD.01|State=1-A|HF=- 0.1136715|RMSD=6.259e-009|RMSF=2.473e-005|Dipole=-0.6372695,0.0000536, 0.1350213|PG=C01 [X(C9H12O2)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 4 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 18:49:11 2018. 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=1,24=100,25=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=3,18=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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8725742308,-0.6710405581,-0.7755050292 C,0,-0.6743488269,-1.3023977843,-0.0906087668 C,0,-0.6743526178,1.3023583979,-0.0905232403 C,0,-1.8727985063,0.6710282802,-0.7750663831 H,0,-2.63506651,-1.3082104554,-1.1939017925 H,0,-2.6346504848,1.3082270239,-1.1945841403 C,0,0.5724327807,-0.7787771182,-0.8558175209 H,0,0.6564298693,-1.2310977297,-1.8624569095 C,0,0.5723529524,0.7787205625,-0.8558874607 H,0,0.6562191604,1.2309634208,-1.8625740591 H,0,-0.6993133032,2.4091358238,-0.1026289525 H,0,-0.6993318679,-2.4091746724,-0.1027273594 C,0,-0.6409119017,0.7720505054,1.3663149191 H,0,0.2556019109,1.1667077288,1.8772482237 H,0,-1.5135449812,1.1593300777,1.9199030026 C,0,-0.6410996514,-0.7720994986,1.3662659397 H,0,0.2552348612,-1.1669674665,1.8773497058 H,0,-1.5139072598,-1.1592116056,1.9196980432 O,0,1.8015561615,1.1578009081,-0.2001381057 O,0,1.8015992675,-1.1577125764,-0.1999174291 C,0,2.3935708081,0.000113156,0.4152930569 H,0,2.1688724111,0.000215478,1.4911767077 H,0,3.4615249587,0.0001031021,0.1541315503 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3421 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5538 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5507 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5177 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5507 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1068 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5575 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4438 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1068 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4438 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1048 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1036 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5442 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1048 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1036 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4386 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4386 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0991 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5809 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1844 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.227 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 105.7284 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 113.148 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.3751 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4636 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.2827 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.6479 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 105.737 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 113.1481 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.3679 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4632 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 109.2814 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.6481 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5817 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.2276 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1851 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.7833 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6931 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 111.7743 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.1196 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 103.9636 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 105.2194 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6958 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 111.785 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 111.7708 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.1198 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 105.2177 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 103.9636 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.2574 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.5235 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.9953 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.5174 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9369 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.5389 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.9985 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.2554 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.5248 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9347 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.5394 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.5165 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.4732 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.4729 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.1816 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5461 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.3456 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5464 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.3452 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.5383 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.1036 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.8713 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.4861 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.841 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8159 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.5693 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0365 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.0935 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.0141 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.1158 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.6693 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.952 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.2612 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 51.0822 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.7036 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.9872 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 173.0401 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.3385 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.9707 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7175 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.7159 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9643 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 59.5119 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -62.4865 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.8063 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.6412 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.3604 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -56.9595 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 59.0516 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.7523 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -179.9179 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7219 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.5375 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.6586 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.9558 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.6692 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.2625 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.7126 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -51.0877 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.9806 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.3302 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -173.0448 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.9765 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.7089 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9696 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7086 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 62.4739 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.7953 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -59.5265 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.3718 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 56.9496 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.6278 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0094 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -126.3017 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 120.3829 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 126.316 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0048 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -113.3106 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -120.3678 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 113.3211 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0057 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -107.7664 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 131.4963 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.2287 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 107.7573 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.2381 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -131.5052 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0126 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 121.0082 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -121.0626 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.9849 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0108 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.9399 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 121.0837 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.9206 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0085 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 18.4653 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -100.3107 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 133.5208 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -18.4612 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 100.3146 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -133.517 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872574 -0.671041 -0.775505 2 6 0 -0.674349 -1.302398 -0.090609 3 6 0 -0.674353 1.302358 -0.090523 4 6 0 -1.872799 0.671028 -0.775066 5 1 0 -2.635067 -1.308210 -1.193902 6 1 0 -2.634650 1.308227 -1.194584 7 6 0 0.572433 -0.778777 -0.855818 8 1 0 0.656430 -1.231098 -1.862457 9 6 0 0.572353 0.778721 -0.855887 10 1 0 0.656219 1.230963 -1.862574 11 1 0 -0.699313 2.409136 -0.102629 12 1 0 -0.699332 -2.409175 -0.102727 13 6 0 -0.640912 0.772051 1.366315 14 1 0 0.255602 1.166708 1.877248 15 1 0 -1.513545 1.159330 1.919903 16 6 0 -0.641100 -0.772099 1.366266 17 1 0 0.255235 -1.166967 1.877350 18 1 0 -1.513907 -1.159212 1.919698 19 8 0 1.801556 1.157801 -0.200138 20 8 0 1.801599 -1.157713 -0.199917 21 6 0 2.393571 0.000113 0.415293 22 1 0 2.168872 0.000215 1.491177 23 1 0 3.461525 0.000103 0.154132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517708 0.000000 3 C 2.408161 2.604756 0.000000 4 C 1.342069 2.408147 1.517712 0.000000 5 H 1.078163 2.249823 3.446290 2.161912 0.000000 6 H 2.161918 3.446289 2.249834 1.078163 2.616438 7 C 2.448697 1.553766 2.543870 2.843873 3.268433 8 H 2.809091 2.217093 3.365877 3.346266 3.359592 9 C 2.843578 2.543810 1.553787 2.448856 3.841494 10 H 3.345764 3.365738 2.217134 2.809294 4.210355 11 H 3.364044 3.711637 1.107125 2.202330 4.330898 12 H 2.202326 1.107125 3.711637 3.364032 2.479890 13 C 2.861275 2.535169 1.550717 2.472502 3.854718 14 H 3.865689 3.291466 2.180674 3.436649 4.890107 15 H 3.277863 3.287326 2.183235 2.762311 4.128238 16 C 2.472635 1.550744 2.535097 2.860945 3.289039 17 H 3.436736 2.180671 3.291539 3.865497 4.219760 18 H 2.762440 2.183276 3.287122 3.277245 3.312658 19 O 4.144266 3.492088 2.482546 3.750783 5.172272 20 O 3.750693 2.482580 3.492027 4.144429 4.549138 21 C 4.479781 3.371143 3.371031 4.479843 5.439523 22 H 4.682064 3.504676 3.504466 4.681982 5.656806 23 H 5.455939 4.343024 4.342949 5.456057 6.379444 6 7 8 9 10 6 H 0.000000 7 C 3.841319 0.000000 8 H 4.210158 1.106785 0.000000 9 C 3.268021 1.557498 2.249360 0.000000 10 H 3.358869 2.249363 2.462061 1.106786 0.000000 11 H 2.479898 3.513890 4.264544 2.200633 2.514551 12 H 4.330899 2.200620 2.514479 3.513845 4.264409 13 C 3.289481 2.969031 4.015055 2.531845 3.509825 14 H 4.220159 3.369709 4.460440 2.778650 3.761767 15 H 3.313469 3.976454 4.972845 3.492971 4.361209 16 C 3.854861 2.531869 3.509831 2.969087 4.015060 17 H 4.890276 2.778760 3.761811 3.369993 4.460705 18 H 4.128326 3.492998 4.361219 3.976423 4.972722 19 O 4.548789 2.385580 3.127532 1.443832 2.020110 20 O 5.172092 1.443831 2.020108 2.385606 3.127634 21 C 5.439290 2.353494 3.117961 2.353500 3.118022 22 H 5.656681 2.943439 3.879494 2.943409 3.879498 23 H 6.379152 3.158086 3.667566 3.158116 3.667678 11 12 13 14 15 11 H 0.000000 12 H 4.818310 0.000000 13 C 2.200285 3.504524 0.000000 14 H 2.524956 4.197516 1.104782 0.000000 15 H 2.513090 4.181890 1.103600 1.769676 0.000000 16 C 3.504468 2.200306 1.544150 2.196395 2.190455 17 H 4.197617 2.524873 2.196367 2.333675 2.922679 18 H 4.181683 2.513194 2.190463 2.922818 2.318542 19 O 2.798159 4.357436 2.927154 2.589515 3.935031 20 O 4.357343 2.798260 3.484671 3.479606 4.566455 21 C 3.954436 3.954625 3.272371 2.840628 4.344328 22 H 4.070578 4.070907 2.916540 2.273842 3.884270 23 H 4.814763 4.814907 4.346870 3.822047 5.404912 16 17 18 19 20 16 C 0.000000 17 H 1.104782 0.000000 18 H 1.103601 1.769666 0.000000 19 O 3.484925 3.480174 4.566678 0.000000 20 O 2.927184 2.589665 3.935144 2.315513 0.000000 21 C 3.272596 2.841156 4.344612 1.438568 1.438567 22 H 2.916850 2.274523 3.884684 2.082179 2.082183 23 H 4.347079 3.822542 5.405198 2.054572 2.054566 21 22 23 21 C 0.000000 22 H 1.099097 0.000000 23 H 1.099423 1.859742 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 2.021203 0.670956 -0.659293 2 6 0 0.793115 1.302370 -0.029568 3 6 0 0.793005 -1.302386 -0.029463 4 6 0 2.021351 -0.671113 -0.658835 5 1 0 2.801950 1.308090 -1.042608 6 1 0 2.801456 -1.308347 -1.043289 7 6 0 -0.417622 0.778794 -0.850648 8 1 0 -0.455762 1.231109 -1.860068 9 6 0 -0.417605 -0.778704 -0.850702 10 1 0 -0.455650 -1.230952 -1.860157 11 1 0 0.818443 -2.409165 -0.040414 12 1 0 0.818669 2.409146 -0.040547 13 6 0 0.693409 -0.772063 1.424346 14 1 0 -0.225417 -1.166679 1.894008 15 1 0 1.539963 -1.159374 2.017025 16 6 0 0.693663 0.772086 1.424294 17 1 0 -0.224957 1.166997 1.894109 18 1 0 1.540432 1.159167 2.016820 19 8 0 -1.675357 -1.157727 -0.251494 20 8 0 -1.675313 1.157787 -0.251293 21 6 0 -2.294683 -0.000008 0.336385 22 1 0 -2.119115 -0.000110 1.421370 23 1 0 -3.349663 0.000044 0.026956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948589 1.1848694 1.0821573 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.819520810795 1.267923547046 -1.245883660164 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.498769364657 2.461122300066 -0.055875522580 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.498561982956 -2.461153521370 -0.055677278699 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.819799764758 -1.268219016480 -1.245017545860 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 5.294918939317 2.471932684566 -1.970242696015 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 5.293984061074 -2.472417569864 -1.971529917894 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -0.789191937891 1.471707455441 -1.607491191649 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.861266220299 2.326458439267 -3.515018806991 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -0.789159122742 -1.471536618573 -1.607594562608 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.861054230092 -2.326162872047 -3.515187395791 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.546633785403 -4.552661925132 -0.076370828589 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.547060550687 4.552625324424 -0.076622454981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 1.310352260157 -1.458988563645 2.691623453432 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -0.425976542046 -2.204702971228 3.579156409292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 2.910108937821 -2.190899934152 3.811625525275 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 1.310833723567 1.459032033643 2.691525500318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.425106721616 2.205303999801 3.579346840381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 2.910994867023 2.190508838709 3.811237266396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.165966679117 -2.187786219916 -0.475255625583 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.165882821691 2.187900125986 -0.474875154891 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.336321590576 -0.000015925861 0.635676382923 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -4.004546334066 -0.000208063337 2.685999550620 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -6.329946620826 0.000082658836 0.050939301418 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 389.1773752536 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671507376 A.U. after 2 cycles NFock= 1 Conv=0.99D-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=4.24D-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 -- -1.16228 -1.10534 -1.04689 -0.97065 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85909 -0.80711 -0.77378 -0.76134 Alpha occ. eigenvalues -- -0.66504 -0.64969 -0.63610 -0.61520 -0.56585 Alpha occ. eigenvalues -- -0.56243 -0.55613 -0.51824 -0.51799 -0.50281 Alpha occ. eigenvalues -- -0.49215 -0.48783 -0.47042 -0.46949 -0.43644 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38131 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08033 0.11105 0.12193 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13938 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17453 0.18615 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22150 0.22224 0.22338 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16228 -1.10534 -1.04689 -0.97065 -0.95942 1 1 C 1S 0.15822 -0.30170 0.02465 -0.05168 0.18334 2 1PX -0.06566 0.07884 -0.01578 0.01946 -0.07482 3 1PY -0.03786 0.07252 0.01992 0.01536 0.13852 4 1PZ 0.02866 -0.04324 0.00573 0.04630 0.03715 5 2 C 1S 0.22566 -0.27846 0.10795 0.00070 0.43374 6 1PX -0.03594 -0.04879 -0.04215 0.05369 0.00446 7 1PY -0.07638 0.08343 0.00674 -0.00036 0.02853 8 1PZ -0.00665 0.00097 -0.00812 0.16258 -0.00325 9 3 C 1S 0.22568 -0.27845 -0.10795 0.00116 -0.43374 10 1PX -0.03593 -0.04880 0.04215 0.05368 -0.00441 11 1PY 0.07639 -0.08343 0.00674 0.00034 0.02853 12 1PZ -0.00665 0.00096 0.00812 0.16259 0.00341 13 4 C 1S 0.15822 -0.30171 -0.02465 -0.05147 -0.18339 14 1PX -0.06568 0.07888 0.01578 0.01935 0.07488 15 1PY 0.03786 -0.07253 0.01992 -0.01548 0.13849 16 1PZ 0.02861 -0.04315 -0.00573 0.04637 -0.03705 17 5 H 1S 0.04014 -0.08889 0.01120 -0.02066 0.09239 18 6 H 1S 0.04015 -0.08889 -0.01120 -0.02060 -0.09241 19 7 C 1S 0.33288 -0.05035 0.18532 -0.33135 0.17846 20 1PX -0.05397 -0.18248 -0.11152 0.00970 0.11425 21 1PY -0.06843 0.00093 0.10303 0.04499 0.10168 22 1PZ 0.08295 0.00656 0.06884 0.06379 0.02704 23 8 H 1S 0.10439 -0.02333 0.07333 -0.16579 0.08712 24 9 C 1S 0.33288 -0.05035 -0.18531 -0.33119 -0.17879 25 1PX -0.05398 -0.18248 0.11153 0.00983 -0.11422 26 1PY 0.06842 -0.00093 0.10304 -0.04509 0.10165 27 1PZ 0.08296 0.00655 -0.06883 0.06382 -0.02699 28 10 H 1S 0.10439 -0.02333 -0.07332 -0.16571 -0.08729 29 11 H 1S 0.06958 -0.08781 -0.05269 0.00081 -0.20927 30 12 H 1S 0.06958 -0.08782 0.05269 0.00059 0.20927 31 13 C 1S 0.17722 -0.22226 -0.04499 0.36592 -0.20623 32 1PX -0.01157 -0.02572 0.00825 0.00639 -0.00772 33 1PY 0.03035 -0.03668 0.02678 0.07154 0.12071 34 1PZ -0.06259 0.06956 0.02129 0.04203 0.07924 35 14 H 1S 0.07567 -0.06728 -0.02816 0.16505 -0.09397 36 15 H 1S 0.05867 -0.08890 -0.01679 0.16840 -0.09718 37 16 C 1S 0.17720 -0.22227 0.04498 0.36570 0.20660 38 1PX -0.01158 -0.02569 -0.00825 0.00636 0.00773 39 1PY -0.03036 0.03669 0.02678 -0.07166 0.12063 40 1PZ -0.06258 0.06956 -0.02130 0.04212 -0.07919 41 17 H 1S 0.07566 -0.06729 0.02815 0.16495 0.09415 42 18 H 1S 0.05867 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-0.02099 6 1PX -0.08963 -0.14014 0.15403 -0.09998 0.16762 7 1PY -0.21646 0.19502 -0.07050 -0.16503 -0.01617 8 1PZ 0.03847 -0.02337 0.05839 -0.11601 0.06690 9 3 C 1S -0.03266 -0.01018 0.21943 -0.06405 -0.02066 10 1PX -0.08964 -0.14014 -0.15403 -0.10007 0.16787 11 1PY 0.21647 -0.19498 -0.07068 0.16499 0.01586 12 1PZ 0.03841 -0.02343 -0.05832 -0.11607 0.06729 13 4 C 1S -0.00661 0.06069 -0.21984 -0.00952 0.00155 14 1PX -0.06212 0.23674 -0.14291 -0.13367 -0.07841 15 1PY 0.15198 -0.06135 0.15224 0.17714 0.03432 16 1PZ 0.03505 -0.16137 0.04782 -0.02316 0.17275 17 5 H 1S -0.09775 0.19908 0.24823 -0.13375 -0.09431 18 6 H 1S -0.09777 0.19923 -0.24808 -0.13384 -0.09453 19 7 C 1S -0.04275 0.03129 -0.02114 0.02618 0.00324 20 1PX 0.03817 -0.03764 -0.21937 0.16249 -0.19407 21 1PY -0.14351 0.14454 -0.01241 0.16561 0.06387 22 1PZ 0.30532 0.09088 -0.05359 -0.06444 -0.03945 23 8 H 1S -0.24081 0.00638 0.02150 0.09704 0.04919 24 9 C 1S -0.04274 0.03130 0.02119 0.02623 0.00264 25 1PX 0.03820 -0.03769 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8 1PZ 0.26809 -0.04259 -0.10588 -0.02776 0.26565 9 3 C 1S -0.00511 0.08882 0.00090 0.01413 -0.04466 10 1PX -0.18715 0.16419 0.09192 -0.17478 0.04683 11 1PY -0.02889 0.40732 -0.10829 -0.07147 -0.07990 12 1PZ 0.26804 0.04213 0.10611 -0.02734 -0.26569 13 4 C 1S -0.05286 0.03237 -0.02053 -0.02977 -0.01479 14 1PX 0.24973 -0.25154 0.01771 0.08383 -0.09600 15 1PY 0.21723 0.01537 0.00437 0.15737 0.00607 16 1PZ -0.01634 0.15375 0.02736 -0.08316 0.00980 17 5 H 1S 0.00989 0.17607 0.01135 -0.02258 0.07509 18 6 H 1S 0.00976 -0.17616 -0.01126 -0.02260 -0.07509 19 7 C 1S 0.06954 -0.02844 -0.04795 -0.04214 -0.01041 20 1PX 0.13760 -0.01740 0.20656 0.04651 -0.05511 21 1PY -0.11762 0.02835 0.04983 0.37462 -0.02500 22 1PZ -0.09885 -0.00059 0.00592 -0.04792 -0.10502 23 8 H 1S 0.07080 -0.00203 -0.01772 0.13793 0.06776 24 9 C 1S 0.06951 0.02851 0.04813 -0.04196 0.01046 25 1PX 0.13762 0.01756 -0.20676 0.04561 0.05513 26 1PY 0.11766 0.02820 0.05147 -0.37440 -0.02494 27 1PZ -0.09881 0.00097 -0.00577 -0.04799 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1S -0.00501 0.32054 -0.01064 -0.01986 -0.01483 36 15 H 1S -0.06355 -0.32400 -0.02073 0.02066 0.12426 37 16 C 1S 0.02445 0.02106 0.01033 -0.03272 -0.04876 38 1PX 0.02412 0.36736 -0.00388 0.01358 -0.08476 39 1PY 0.00540 0.01992 -0.02311 -0.04488 -0.00160 40 1PZ 0.04275 0.00099 -0.03172 0.10216 -0.06197 41 17 H 1S -0.00499 0.32057 0.01115 0.01988 -0.01475 42 18 H 1S -0.06354 -0.32412 0.02027 -0.02083 0.12416 43 19 O 1S -0.00765 0.00404 0.01116 -0.00259 -0.00258 44 1PX -0.10401 0.00801 -0.04239 0.01563 -0.04088 45 1PY 0.02795 -0.00651 0.02773 -0.00154 0.02166 46 1PZ 0.00274 -0.04269 0.06203 -0.04031 0.01605 47 20 O 1S -0.00765 0.00406 -0.01115 0.00259 -0.00257 48 1PX -0.10400 0.00794 0.04240 -0.01559 -0.04090 49 1PY -0.02794 0.00647 0.02775 -0.00153 -0.02167 50 1PZ 0.00273 -0.04258 -0.06212 0.04031 0.01609 51 21 C 1S -0.19472 0.11850 0.00010 0.00002 -0.04462 52 1PX 0.41920 0.05390 0.00005 -0.00002 0.01795 53 1PY -0.00003 -0.00010 0.09494 -0.03859 -0.00003 54 1PZ 0.35541 0.17663 0.00015 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0.11546 56 23 H 1S -0.00001 -0.00001 -0.00001 0.00001 0.02188 56 V Eigenvalues -- 0.23427 1 1 C 1S -0.01913 2 1PX -0.02030 3 1PY 0.03261 4 1PZ -0.00951 5 2 C 1S -0.01817 6 1PX -0.00556 7 1PY -0.03954 8 1PZ 0.06031 9 3 C 1S 0.01804 10 1PX 0.00560 11 1PY -0.03947 12 1PZ -0.06055 13 4 C 1S 0.01905 14 1PX 0.02026 15 1PY 0.03268 16 1PZ 0.00954 17 5 H 1S 0.00485 18 6 H 1S -0.00472 19 7 C 1S 0.00368 20 1PX 0.01587 21 1PY 0.01633 22 1PZ -0.01077 23 8 H 1S -0.01319 24 9 C 1S -0.00370 25 1PX -0.01591 26 1PY 0.01635 27 1PZ 0.01084 28 10 H 1S 0.01324 29 11 H 1S -0.03237 30 12 H 1S 0.03251 31 13 C 1S 0.40527 32 1PX -0.03230 33 1PY -0.06446 34 1PZ 0.22887 35 14 H 1S -0.38126 36 15 H 1S -0.35249 37 16 C 1S -0.40443 38 1PX 0.03222 39 1PY -0.06398 40 1PZ -0.22853 41 17 H 1S 0.38047 42 18 H 1S 0.35173 43 19 O 1S -0.00202 44 1PX 0.00361 45 1PY -0.00709 46 1PZ 0.00664 47 20 O 1S 0.00201 48 1PX -0.00362 49 1PY -0.00707 50 1PZ -0.00660 51 21 C 1S -0.00009 52 1PX 0.00002 53 1PY -0.01164 54 1PZ -0.00011 55 22 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0.96570 22 1PZ 0.99839 23 8 H 1S 0.86224 24 9 C 1S 1.12718 25 1PX 0.80608 26 1PY 0.96569 27 1PZ 0.99841 28 10 H 1S 0.86224 29 11 H 1S 0.86010 30 12 H 1S 0.86011 31 13 C 1S 1.09258 32 1PX 1.14960 33 1PY 1.00040 34 1PZ 1.01407 35 14 H 1S 0.85913 36 15 H 1S 0.86613 37 16 C 1S 1.09258 38 1PX 1.14960 39 1PY 1.00040 40 1PZ 1.01406 41 17 H 1S 0.85913 42 18 H 1S 0.86613 43 19 O 1S 1.85784 44 1PX 1.41734 45 1PY 1.42863 46 1PZ 1.78302 47 20 O 1S 1.85784 48 1PX 1.41737 49 1PY 1.42858 50 1PZ 1.78304 51 21 C 1S 1.11958 52 1PX 0.97709 53 1PY 0.68493 54 1PZ 0.98887 55 22 H 1S 0.88860 56 23 H 1S 0.86783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172567 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122121 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172463 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853445 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853461 7 C 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0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256648 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859130 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866129 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256647 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859128 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866132 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486835 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486835 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770478 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888598 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867826 Mulliken charges: 1 1 C -0.172567 2 C -0.122121 3 C -0.122146 4 C -0.172463 5 H 0.146555 6 H 0.146539 7 C 0.102640 8 H 0.137760 9 C 0.102641 10 H 0.137760 11 H 0.139896 12 H 0.139893 13 C -0.256648 14 H 0.140870 15 H 0.133871 16 C -0.256647 17 H 0.140872 18 H 0.133868 19 O -0.486835 20 O -0.486835 21 C 0.229522 22 H 0.111402 23 H 0.132174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026012 2 C 0.017772 3 C 0.017750 4 C -0.025924 7 C 0.240400 9 C 0.240401 13 C 0.018093 16 C 0.018093 19 O -0.486835 20 O -0.486835 21 C 0.473098 APT charges: 1 1 C -0.194539 2 C -0.125163 3 C -0.125244 4 C -0.194340 5 H 0.168854 6 H 0.168831 7 C 0.263410 8 H 0.093367 9 C 0.263403 10 H 0.093369 11 H 0.124181 12 H 0.124176 13 C -0.254566 14 H 0.132289 15 H 0.127462 16 C -0.254575 17 H 0.132300 18 H 0.127448 19 O -0.647387 20 O -0.647376 21 C 0.477943 22 H 0.041655 23 H 0.104472 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025685 2 C -0.000987 3 C -0.001064 4 C -0.025509 7 C 0.356777 9 C 0.356772 13 C 0.005185 16 C 0.005173 19 O -0.647387 20 O -0.647376 21 C 0.624069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6025 Y= -0.0002 Z= 0.4165 Tot= 1.6557 N-N= 3.891773752536D+02 E-N=-7.019075904663D+02 KE=-3.769907221798D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162281 -1.094336 2 O -1.105342 -1.059324 3 O -1.046888 -0.881964 4 O -0.970652 -0.983711 5 O -0.959423 -0.976158 6 O -0.949872 -0.960464 7 O -0.859094 -0.813301 8 O -0.807108 -0.777677 9 O -0.773778 -0.781767 10 O -0.761335 -0.785855 11 O -0.665036 -0.657087 12 O -0.649686 -0.635241 13 O -0.636104 -0.623942 14 O -0.615202 -0.556223 15 O -0.565849 -0.554835 16 O -0.562430 -0.550345 17 O -0.556133 -0.521969 18 O -0.518244 -0.488717 19 O -0.517994 -0.521237 20 O -0.502808 -0.525082 21 O -0.492147 -0.458984 22 O -0.487825 -0.515548 23 O -0.470416 -0.350177 24 O -0.469491 -0.462494 25 O -0.436441 -0.439595 26 O -0.414178 -0.436408 27 O -0.413801 -0.433921 28 O -0.381315 -0.379803 29 O -0.380615 -0.322391 30 O -0.356225 -0.300981 31 V 0.028506 -0.286045 32 V 0.059973 -0.202111 33 V 0.080326 -0.165535 34 V 0.111047 -0.172471 35 V 0.121935 -0.226946 36 V 0.125410 -0.213459 37 V 0.134073 -0.204825 38 V 0.139381 -0.229763 39 V 0.144757 -0.210346 40 V 0.146750 -0.197037 41 V 0.154357 -0.242786 42 V 0.165578 -0.116642 43 V 0.174531 -0.234499 44 V 0.186146 -0.276610 45 V 0.192482 -0.271148 46 V 0.196052 -0.249987 47 V 0.202049 -0.273095 48 V 0.202879 -0.250397 49 V 0.205069 -0.251827 50 V 0.209082 -0.272236 51 V 0.221504 -0.255644 52 V 0.222237 -0.252632 53 V 0.223384 -0.246611 54 V 0.224584 -0.216212 55 V 0.233825 -0.269816 56 V 0.234270 -0.279192 Total kinetic energy from orbitals=-3.769907221798D+01 Exact polarizability: 71.191 -0.004 75.885 -6.266 -0.010 53.326 Approx polarizability: 51.222 -0.003 61.837 -7.417 -0.009 38.401 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 --- -2.0886 -1.7960 -1.5229 -0.0025 0.2046 0.2693 Low frequencies --- 103.9852 155.9083 226.4167 Diagonal vibrational polarizability: 13.9836642 5.5469778 18.8697840 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 -- 103.9852 155.9083 226.4167 Red. masses -- 5.0760 2.3787 4.3516 Frc consts -- 0.0323 0.0341 0.1314 IR Inten -- 0.1646 15.2487 7.4706 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 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 5 1 0.04 -0.14 -0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 6 1 -0.04 -0.14 0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.08 8 1 -0.19 0.09 0.08 0.02 0.01 -0.04 0.14 -0.02 0.06 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.08 10 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 0.14 0.02 0.06 11 1 -0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 12 1 0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 13 6 -0.08 0.14 0.04 -0.05 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 0.29 0.01 0.27 15 1 -0.14 0.10 0.10 -0.05 0.00 0.01 0.31 0.00 -0.02 16 6 0.08 0.14 -0.04 -0.05 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 0.30 0.00 0.28 18 1 0.14 0.10 -0.10 -0.05 0.00 0.01 0.32 -0.01 -0.03 19 8 -0.06 -0.04 -0.29 -0.03 0.03 -0.10 -0.12 0.02 -0.18 20 8 0.06 -0.04 0.29 -0.03 -0.03 -0.10 -0.12 -0.02 -0.18 21 6 0.00 -0.16 0.00 0.20 0.00 0.21 -0.05 0.00 -0.07 22 1 0.00 -0.42 0.00 0.65 0.00 0.13 0.11 0.00 -0.10 23 1 0.00 -0.05 0.00 0.07 0.00 0.64 -0.08 0.00 0.06 4 5 6 A A A Frequencies -- 230.7230 332.6882 349.4294 Red. masses -- 1.8276 4.4804 2.8149 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2264 0.6226 2.4479 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 0.00 -0.01 -0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 3 6 0.00 -0.01 0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 4 6 -0.01 -0.03 -0.02 0.02 0.17 0.01 0.10 0.00 0.16 5 1 0.03 -0.04 0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 6 1 -0.03 -0.04 -0.05 0.08 0.22 0.02 0.25 0.00 0.45 7 6 0.00 0.00 -0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 8 1 -0.02 -0.02 -0.02 0.03 -0.33 -0.12 -0.12 0.00 -0.02 9 6 0.00 0.00 0.01 -0.04 -0.20 0.06 -0.08 0.01 -0.02 10 1 0.02 -0.01 0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 11 1 -0.03 -0.01 0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 12 1 0.03 -0.01 -0.03 -0.31 -0.01 0.00 -0.06 0.00 -0.14 13 6 0.17 0.01 0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 14 1 0.37 -0.18 0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 15 1 0.40 0.22 -0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 16 6 -0.17 0.01 -0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 17 1 -0.36 -0.18 -0.23 0.09 -0.01 0.08 0.18 0.00 0.05 18 1 -0.40 0.22 0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 19 8 -0.04 0.02 -0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 20 8 0.04 0.02 0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 21 6 0.00 0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 22 1 0.00 -0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 23 1 0.00 0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 7 8 9 A A A Frequencies -- 371.7594 457.1616 534.4684 Red. masses -- 3.3999 4.1080 3.2030 Frc consts -- 0.2768 0.5058 0.5391 IR Inten -- 0.6521 2.3302 0.0187 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 0.07 0.03 0.06 0.17 -0.03 -0.01 -0.14 -0.06 -0.06 3 6 -0.07 0.03 -0.06 0.17 0.03 -0.01 0.14 -0.06 0.06 4 6 -0.12 0.01 -0.20 0.17 0.00 -0.09 0.02 -0.07 -0.15 5 1 0.29 -0.02 0.49 0.13 0.02 -0.13 0.07 0.01 0.46 6 1 -0.29 -0.02 -0.49 0.13 -0.02 -0.13 -0.07 0.01 -0.46 7 6 0.08 -0.06 0.03 0.00 0.00 0.16 -0.12 -0.01 -0.05 8 1 0.14 -0.05 0.03 0.00 -0.03 0.14 -0.21 -0.07 -0.07 9 6 -0.08 -0.06 -0.03 0.00 0.00 0.16 0.12 -0.01 0.05 10 1 -0.14 -0.05 -0.03 0.00 0.03 0.14 0.21 -0.07 0.07 11 1 -0.02 0.03 0.05 0.25 0.03 -0.04 0.14 -0.06 0.11 12 1 0.02 0.03 -0.05 0.25 -0.03 -0.04 -0.14 -0.06 -0.11 13 6 -0.02 0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 14 1 -0.02 0.14 -0.05 -0.21 0.02 -0.28 -0.11 0.05 -0.13 15 1 -0.02 0.09 -0.10 -0.25 -0.02 0.19 -0.13 0.01 0.22 16 6 0.02 0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 17 1 0.02 0.14 0.05 -0.21 -0.02 -0.28 0.11 0.05 0.13 18 1 0.01 0.09 0.10 -0.25 0.02 0.19 0.13 0.01 -0.22 19 8 -0.05 -0.08 0.04 -0.15 0.04 -0.04 0.08 0.10 -0.05 20 8 0.05 -0.08 -0.04 -0.15 -0.04 -0.04 -0.08 0.10 0.05 21 6 0.00 -0.03 0.00 -0.13 0.00 0.06 0.00 0.04 0.00 22 1 0.00 -0.02 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 23 1 0.00 0.03 0.00 -0.16 0.00 0.16 0.00 -0.09 0.00 10 11 12 A A A Frequencies -- 570.4827 622.2452 691.0668 Red. masses -- 4.4280 6.3787 7.2677 Frc consts -- 0.8491 1.4551 2.0450 IR Inten -- 0.1531 3.0269 0.0221 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 0.09 0.05 -0.15 0.02 0.35 -0.02 0.00 0.04 0.02 3 6 -0.09 0.05 0.15 0.02 -0.35 -0.02 0.00 -0.04 0.02 4 6 -0.18 0.12 -0.02 -0.16 -0.01 0.08 -0.04 0.00 0.02 5 1 0.37 0.00 0.21 0.01 -0.17 0.09 -0.07 -0.03 -0.10 6 1 -0.37 0.00 -0.21 0.01 0.17 0.09 -0.07 0.03 -0.10 7 6 0.00 0.07 -0.09 0.10 0.04 0.19 0.13 -0.07 -0.12 8 1 -0.11 0.02 -0.10 0.09 -0.20 0.07 -0.06 0.17 0.00 9 6 0.00 0.07 0.09 0.10 -0.04 0.19 0.13 0.07 -0.12 10 1 0.11 0.02 0.10 0.09 0.20 0.07 -0.06 -0.17 0.00 11 1 -0.04 0.05 0.00 0.08 -0.33 -0.06 -0.06 -0.04 0.03 12 1 0.04 0.05 0.00 0.08 0.33 -0.06 -0.06 0.04 0.03 13 6 -0.03 -0.17 0.18 0.01 -0.04 -0.20 0.01 0.00 0.00 14 1 0.01 -0.11 0.28 -0.03 0.09 -0.16 0.02 0.01 0.03 15 1 -0.01 -0.14 0.17 -0.03 0.07 -0.07 0.03 0.01 -0.02 16 6 0.03 -0.17 -0.18 0.01 0.04 -0.20 0.01 0.00 0.00 17 1 -0.01 -0.11 -0.28 -0.03 -0.09 -0.16 0.02 -0.01 0.03 18 1 0.01 -0.14 -0.17 -0.03 -0.07 -0.07 0.03 -0.01 -0.02 19 8 0.01 -0.03 0.01 0.00 0.00 -0.02 0.05 0.38 -0.02 20 8 -0.01 -0.03 -0.01 0.00 0.00 -0.02 0.05 -0.38 -0.02 21 6 0.00 -0.06 0.00 0.02 0.00 -0.02 -0.23 0.00 0.20 22 1 0.00 -0.04 0.00 0.04 0.00 -0.02 -0.57 0.00 0.24 23 1 0.00 -0.06 0.00 0.02 0.00 -0.01 -0.18 0.00 -0.04 13 14 15 A A A Frequencies -- 748.8498 793.6821 826.8291 Red. masses -- 5.6990 1.2883 1.5250 Frc consts -- 1.8829 0.4782 0.6142 IR Inten -- 0.9756 19.0887 58.6034 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 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.02 3 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 4 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 5 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 6 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 7 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 8 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 9 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 10 1 -0.05 0.18 0.21 -0.02 -0.04 -0.02 -0.05 -0.08 -0.02 11 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 12 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.02 -0.01 13 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 14 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 15 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 16 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 0.03 0.01 -0.03 17 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 18 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 19 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 20 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 21 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 23 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 16 17 18 A A A Frequencies -- 895.0169 907.2413 924.2573 Red. masses -- 3.4141 2.5129 2.9657 Frc consts -- 1.6113 1.2186 1.4927 IR Inten -- 22.3973 19.2252 13.4646 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 -0.03 0.06 -0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 3 6 0.03 0.06 0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 4 6 0.11 -0.03 -0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 5 1 -0.09 0.09 0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 6 1 0.09 0.09 -0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 7 6 0.04 -0.03 0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 8 1 0.10 0.23 0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 9 6 -0.04 -0.03 -0.22 0.01 0.12 0.14 0.00 -0.09 0.00 10 1 -0.10 0.23 -0.29 0.13 0.33 0.01 0.04 -0.41 0.13 11 1 0.01 0.07 0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 12 1 -0.01 0.07 -0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 13 6 0.00 -0.03 0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 14 1 0.01 0.01 0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 15 1 -0.02 0.06 0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 16 6 0.00 -0.03 -0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 17 1 -0.01 0.01 -0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 18 1 0.02 0.06 -0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 19 8 -0.02 -0.05 0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 20 8 0.02 -0.05 -0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 21 6 0.00 0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 19 20 21 A A A Frequencies -- 955.4935 965.2664 969.1758 Red. masses -- 1.5816 1.8180 2.3842 Frc consts -- 0.8508 0.9980 1.3195 IR Inten -- 0.1859 0.6594 8.4602 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 0.01 -0.02 0.00 0.03 -0.04 0.02 -0.01 -0.08 0.09 3 6 -0.01 -0.02 0.00 -0.03 -0.04 -0.02 -0.01 0.08 0.09 4 6 0.09 0.01 0.10 0.04 0.01 -0.11 -0.02 0.00 0.01 5 1 0.19 0.06 0.54 -0.34 0.18 -0.22 -0.06 0.10 0.12 6 1 -0.19 0.06 -0.54 0.34 0.18 0.22 -0.06 -0.10 0.11 7 6 -0.02 0.01 -0.02 0.01 0.01 -0.03 0.01 0.07 0.01 8 1 -0.01 -0.01 -0.03 0.11 -0.02 -0.04 0.10 0.29 0.12 9 6 0.02 0.01 0.02 -0.01 0.01 0.03 0.01 -0.07 0.01 10 1 0.01 -0.01 0.03 -0.11 -0.02 0.04 0.11 -0.29 0.12 11 1 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.08 0.07 0.46 12 1 0.00 -0.02 0.02 0.00 -0.03 0.03 0.08 -0.07 0.46 13 6 -0.08 0.01 -0.03 -0.10 0.00 0.06 0.01 0.14 -0.15 14 1 0.07 0.02 0.23 0.07 0.11 0.40 0.00 0.17 -0.10 15 1 0.11 -0.01 -0.27 0.10 0.03 -0.18 0.01 0.15 -0.09 16 6 0.08 0.01 0.03 0.10 0.00 -0.06 0.01 -0.14 -0.15 17 1 -0.07 0.02 -0.23 -0.07 0.11 -0.40 0.00 -0.17 -0.09 18 1 -0.11 -0.01 0.27 -0.10 0.03 0.18 0.01 -0.15 -0.09 19 8 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 20 8 0.01 0.00 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 21 6 0.00 -0.01 0.00 0.00 -0.08 0.00 0.03 0.00 0.01 22 1 0.00 0.04 0.00 0.00 0.06 0.00 -0.09 0.00 0.02 23 1 0.00 -0.01 0.00 0.00 -0.22 0.00 0.05 0.00 -0.10 22 23 24 A A A Frequencies -- 991.9685 994.7078 1035.7252 Red. masses -- 1.5926 1.8497 2.0490 Frc consts -- 0.9233 1.0783 1.2951 IR Inten -- 3.7311 44.7672 5.7801 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 0.02 0.00 -0.01 0.02 0.04 -0.09 -0.04 3 6 0.00 0.00 0.02 0.00 -0.01 -0.02 0.04 0.09 -0.04 4 6 0.00 0.00 -0.01 0.02 0.00 0.05 -0.09 0.03 0.06 5 1 0.01 0.01 0.04 0.07 0.01 0.16 -0.08 -0.08 0.00 6 1 0.01 -0.01 0.04 -0.07 0.01 -0.16 -0.08 0.08 0.00 7 6 0.05 -0.05 -0.02 0.08 0.00 0.01 -0.05 0.04 0.06 8 1 0.06 0.00 0.00 0.36 -0.09 -0.03 -0.12 0.23 0.14 9 6 0.05 0.05 -0.02 -0.08 0.00 -0.01 -0.05 -0.04 0.06 10 1 0.06 0.00 0.00 -0.36 -0.09 0.03 -0.12 -0.23 0.14 11 1 -0.11 0.00 0.07 -0.02 0.00 -0.08 0.39 0.09 -0.26 12 1 -0.11 0.00 0.07 0.02 0.00 0.08 0.39 -0.09 -0.26 13 6 0.00 0.02 -0.02 0.06 0.01 0.05 0.01 -0.04 -0.01 14 1 0.00 0.02 0.00 -0.05 0.03 -0.12 0.02 -0.23 -0.17 15 1 0.01 0.05 -0.01 -0.08 0.06 0.24 0.02 0.03 0.02 16 6 0.00 -0.02 -0.02 -0.06 0.01 -0.05 0.01 0.04 -0.01 17 1 0.00 -0.02 0.00 0.05 0.03 0.12 0.02 0.23 -0.17 18 1 0.01 -0.05 -0.01 0.08 0.06 -0.24 0.02 -0.03 0.02 19 8 0.02 -0.01 0.04 -0.02 0.08 0.00 0.03 0.07 0.00 20 8 0.02 0.01 0.04 0.02 0.08 0.00 0.03 -0.07 0.00 21 6 -0.15 0.00 -0.11 0.00 -0.16 0.00 0.04 0.00 -0.11 22 1 0.58 0.00 -0.17 0.00 0.18 0.00 0.28 0.00 -0.12 23 1 -0.31 0.00 0.66 0.00 -0.61 0.00 -0.02 0.00 0.10 25 26 27 A A A Frequencies -- 1048.9660 1056.3439 1075.1388 Red. masses -- 2.2628 1.2774 2.3533 Frc consts -- 1.4670 0.8398 1.6027 IR Inten -- 5.2385 0.0097 19.9538 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 0.08 -0.05 0.01 -0.01 0.01 -0.02 -0.06 0.01 -0.03 3 6 0.08 0.05 0.01 0.01 0.01 0.02 0.06 0.01 0.03 4 6 -0.10 0.01 0.04 -0.02 0.00 -0.01 -0.04 -0.01 0.00 5 1 0.04 -0.18 0.03 0.03 -0.05 -0.05 0.12 -0.19 -0.11 6 1 0.04 0.18 0.03 -0.03 -0.05 0.05 -0.12 -0.19 0.11 7 6 0.02 -0.09 -0.05 -0.06 0.01 0.04 -0.09 0.03 0.08 8 1 0.25 -0.16 -0.09 -0.13 0.16 0.09 0.17 0.00 0.03 9 6 0.02 0.09 -0.05 0.06 0.01 -0.04 0.09 0.03 -0.08 10 1 0.25 0.16 -0.09 0.13 0.16 -0.09 -0.17 0.00 -0.03 11 1 0.02 0.05 -0.06 0.07 0.00 0.09 0.38 0.02 0.17 12 1 0.02 -0.05 -0.06 -0.07 0.00 -0.09 -0.38 0.02 -0.17 13 6 0.02 0.02 -0.02 -0.01 0.00 -0.02 -0.05 -0.01 -0.02 14 1 0.04 -0.32 -0.26 0.02 -0.06 -0.01 0.05 -0.16 0.01 15 1 0.03 0.29 0.15 0.02 0.00 -0.05 0.05 0.06 -0.08 16 6 0.02 -0.02 -0.02 0.01 0.00 0.02 0.05 -0.01 0.02 17 1 0.04 0.32 -0.26 -0.02 -0.06 0.01 -0.05 -0.16 -0.01 18 1 0.03 -0.29 0.15 -0.02 0.00 0.05 -0.05 0.06 0.08 19 8 0.01 -0.09 -0.03 -0.06 -0.03 0.00 -0.07 0.07 0.07 20 8 0.01 0.08 -0.03 0.06 -0.03 0.00 0.07 0.07 -0.07 21 6 -0.10 0.00 0.13 0.00 0.01 0.00 0.00 -0.19 0.00 22 1 -0.23 0.00 0.12 0.00 0.78 0.00 0.00 -0.31 0.00 23 1 -0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 0.42 0.00 28 29 30 A A A Frequencies -- 1085.2520 1089.9525 1093.2239 Red. masses -- 1.5616 1.2782 1.5861 Frc consts -- 1.0836 0.8947 1.1169 IR Inten -- 6.3163 1.9516 10.3458 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 0.02 0.02 -0.04 -0.01 -0.03 -0.03 0.05 -0.01 -0.03 3 6 0.02 -0.02 -0.04 -0.01 0.03 -0.03 -0.05 -0.01 0.03 4 6 0.00 -0.01 0.01 -0.02 0.02 0.02 0.02 0.03 -0.01 5 1 0.09 -0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 0.07 6 1 0.09 0.15 -0.09 -0.06 -0.03 0.00 0.13 0.20 -0.07 7 6 -0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 0.05 8 1 -0.27 -0.43 -0.18 0.04 -0.27 -0.15 -0.11 -0.20 -0.05 9 6 -0.07 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 -0.05 10 1 -0.27 0.43 -0.18 0.04 0.27 -0.15 0.11 -0.20 0.05 11 1 0.00 -0.01 0.30 0.47 0.03 0.05 -0.50 -0.03 0.19 12 1 0.01 0.01 0.30 0.47 -0.03 0.05 0.50 -0.03 -0.19 13 6 0.01 0.11 0.03 -0.01 0.01 0.01 0.06 -0.01 -0.02 14 1 0.01 -0.05 -0.07 -0.02 0.18 0.13 -0.04 0.12 -0.07 15 1 -0.01 0.18 0.12 0.01 -0.25 -0.19 -0.06 -0.19 0.00 16 6 0.01 -0.11 0.03 -0.01 -0.01 0.01 -0.06 -0.01 0.02 17 1 0.01 0.05 -0.07 -0.02 -0.18 0.13 0.04 0.12 0.07 18 1 -0.01 -0.18 0.12 0.01 0.25 -0.19 0.06 -0.20 0.00 19 8 0.02 0.05 0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 20 8 0.02 -0.05 0.00 0.02 0.02 -0.01 0.04 0.02 -0.03 21 6 0.04 0.00 -0.05 -0.08 0.00 0.05 0.00 -0.07 0.00 22 1 0.11 0.00 -0.05 -0.04 0.00 0.04 0.00 0.02 0.00 23 1 0.03 0.00 -0.02 -0.08 0.00 0.11 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1116.7740 1130.2558 1136.2774 Red. masses -- 1.5760 1.3631 1.1387 Frc consts -- 1.1580 1.0260 0.8663 IR Inten -- 0.9440 26.0170 0.1271 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 0.00 0.01 0.09 -0.03 0.03 0.05 -0.01 0.01 -0.01 3 6 0.00 0.01 -0.09 -0.03 -0.03 0.05 0.01 0.01 0.01 4 6 -0.02 -0.01 0.02 0.04 0.00 -0.02 0.00 -0.01 0.00 5 1 0.12 -0.16 -0.03 -0.26 0.46 0.15 0.04 -0.07 -0.02 6 1 -0.12 -0.16 0.03 -0.26 -0.46 0.15 -0.04 -0.07 0.02 7 6 -0.10 -0.01 0.01 -0.06 0.03 -0.01 0.01 0.00 -0.01 8 1 -0.10 -0.19 -0.07 0.04 -0.19 -0.11 0.04 0.14 0.05 9 6 0.10 -0.01 -0.01 -0.06 -0.03 -0.01 -0.01 0.00 0.01 10 1 0.10 -0.19 0.07 0.04 0.18 -0.11 -0.04 0.14 -0.05 11 1 -0.01 0.01 -0.55 0.13 -0.02 -0.05 0.24 0.01 0.06 12 1 0.00 0.01 0.55 0.13 0.02 -0.05 -0.24 0.01 -0.06 13 6 0.01 0.02 0.07 0.02 -0.05 -0.02 0.07 0.00 0.00 14 1 -0.04 0.21 0.10 0.01 -0.11 -0.09 -0.05 0.41 0.14 15 1 0.00 0.05 0.08 -0.03 0.22 0.22 -0.03 -0.44 -0.15 16 6 -0.01 0.02 -0.07 0.02 0.05 -0.02 -0.07 0.00 0.00 17 1 0.04 0.21 -0.10 0.01 0.11 -0.09 0.05 0.41 -0.14 18 1 0.00 0.05 -0.08 -0.03 -0.22 0.22 0.03 -0.44 0.15 19 8 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.00 0.00 0.00 20 8 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.15 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1145.2751 1161.6907 1194.7941 Red. masses -- 2.7243 2.0787 1.7126 Frc consts -- 2.1053 1.6528 1.4404 IR Inten -- 115.8822 64.0569 4.3818 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 -0.02 -0.03 -0.07 -0.04 0.01 -0.10 0.00 0.03 -0.07 3 6 -0.02 0.03 -0.07 -0.04 -0.01 -0.10 0.00 -0.03 -0.07 4 6 -0.03 0.00 0.02 0.02 -0.02 0.01 -0.01 0.00 0.01 5 1 -0.27 0.32 0.08 -0.06 0.07 -0.06 -0.16 0.21 0.05 6 1 -0.27 -0.32 0.08 -0.06 -0.07 -0.06 -0.16 -0.21 0.05 7 6 0.19 0.00 -0.02 -0.01 0.11 0.05 0.04 -0.02 0.02 8 1 -0.19 -0.14 -0.06 0.02 0.21 0.09 -0.26 0.23 0.12 9 6 0.19 0.00 -0.02 -0.01 -0.11 0.05 0.04 0.02 0.02 10 1 -0.19 0.14 -0.06 0.02 -0.21 0.09 -0.26 -0.23 0.12 11 1 0.02 0.01 0.14 -0.25 -0.03 0.31 0.04 -0.01 -0.32 12 1 0.02 -0.01 0.14 -0.25 0.03 0.31 0.04 0.01 -0.32 13 6 0.02 0.01 0.03 0.01 0.01 0.05 0.00 0.13 0.05 14 1 -0.01 -0.29 -0.27 0.00 -0.35 -0.27 0.00 0.23 0.14 15 1 0.03 -0.05 -0.03 0.01 -0.16 -0.07 -0.02 0.25 0.16 16 6 0.02 -0.01 0.03 0.01 -0.01 0.05 0.00 -0.13 0.05 17 1 -0.01 0.29 -0.27 0.00 0.35 -0.27 0.00 -0.23 0.14 18 1 0.03 0.05 -0.03 0.01 0.16 -0.07 -0.02 -0.25 0.16 19 8 -0.13 0.00 0.06 0.07 -0.03 -0.05 0.02 -0.04 -0.03 20 8 -0.13 0.00 0.06 0.07 0.03 -0.05 0.02 0.04 -0.03 21 6 0.10 0.00 -0.06 -0.11 0.00 0.07 -0.04 0.00 0.03 22 1 -0.11 0.00 -0.01 0.02 0.00 0.03 -0.02 0.00 0.02 23 1 0.05 0.00 -0.02 -0.08 0.00 0.08 -0.02 0.00 0.02 37 38 39 A A A Frequencies -- 1210.4973 1213.0559 1218.2937 Red. masses -- 2.1994 1.4878 1.6182 Frc consts -- 1.8988 1.2899 1.4151 IR Inten -- 0.1328 1.8930 9.7432 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 0.04 0.02 0.14 -0.07 -0.02 0.03 -0.09 -0.01 -0.04 3 6 -0.04 0.02 -0.14 0.07 -0.02 -0.03 -0.09 0.01 -0.04 4 6 0.01 0.02 0.02 -0.04 0.00 0.01 0.02 0.01 0.00 5 1 0.08 -0.09 0.00 0.05 -0.04 -0.03 0.11 -0.18 -0.12 6 1 -0.08 -0.09 0.00 -0.05 -0.04 0.03 0.11 0.18 -0.12 7 6 -0.10 -0.07 -0.10 0.00 0.07 0.02 0.03 0.10 0.00 8 1 0.25 0.37 0.12 0.42 -0.35 -0.17 0.50 -0.06 -0.07 9 6 0.10 -0.07 0.10 0.00 0.07 -0.02 0.03 -0.10 0.00 10 1 -0.25 0.37 -0.12 -0.42 -0.35 0.17 0.50 0.06 -0.07 11 1 -0.13 0.01 0.41 -0.08 -0.02 0.24 0.01 0.01 -0.24 12 1 0.13 0.01 -0.41 0.08 -0.02 -0.24 0.01 -0.01 -0.24 13 6 0.00 0.00 0.08 -0.01 0.00 0.02 0.02 0.05 0.02 14 1 -0.03 -0.12 -0.11 0.00 0.05 0.06 -0.01 0.02 -0.03 15 1 0.01 -0.01 0.03 0.03 -0.07 -0.08 -0.03 0.22 0.19 16 6 0.00 0.00 -0.08 0.01 0.00 -0.02 0.02 -0.05 0.02 17 1 0.03 -0.12 0.11 0.00 0.05 -0.06 -0.01 -0.02 -0.03 18 1 -0.01 -0.01 -0.02 -0.03 -0.07 0.08 -0.03 -0.22 0.19 19 8 0.00 0.01 -0.01 0.03 -0.05 -0.04 -0.03 0.03 0.03 20 8 0.00 0.01 0.01 -0.03 -0.05 0.04 -0.03 -0.03 0.03 21 6 0.00 0.01 0.00 0.00 0.05 0.00 0.02 0.00 -0.02 22 1 0.00 -0.10 0.00 0.00 0.32 0.00 -0.06 0.00 0.00 23 1 0.00 0.03 0.00 0.00 0.20 0.00 -0.02 0.00 0.08 40 41 42 A A A Frequencies -- 1230.7536 1241.2644 1262.7287 Red. masses -- 1.4885 1.7893 1.6019 Frc consts -- 1.3284 1.6243 1.5049 IR Inten -- 0.6235 3.0017 0.0042 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 -0.12 0.01 -0.06 0.07 0.06 -0.05 -0.08 -0.01 0.09 3 6 0.12 0.01 0.06 0.07 -0.06 -0.05 0.08 -0.01 -0.09 4 6 -0.02 0.02 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.02 5 1 0.12 -0.18 -0.09 -0.16 0.24 0.07 0.10 -0.12 -0.05 6 1 -0.12 -0.18 0.09 -0.16 -0.24 0.07 -0.10 -0.12 0.05 7 6 0.00 -0.05 0.00 -0.08 -0.08 -0.01 0.06 0.03 0.02 8 1 0.20 0.23 0.11 0.51 0.08 0.04 -0.45 -0.12 -0.04 9 6 0.00 -0.05 0.00 -0.08 0.08 -0.01 -0.06 0.03 -0.02 10 1 -0.20 0.23 -0.11 0.51 -0.08 0.04 0.45 -0.12 0.04 11 1 -0.47 0.00 -0.22 0.07 -0.04 0.04 -0.12 -0.01 0.26 12 1 0.47 0.00 0.22 0.07 0.04 0.04 0.12 -0.01 -0.26 13 6 -0.02 0.00 -0.03 -0.02 0.08 0.05 -0.02 -0.01 0.05 14 1 0.03 0.04 0.11 0.01 -0.07 -0.03 -0.06 0.09 0.00 15 1 0.02 -0.05 -0.09 0.03 -0.21 -0.20 0.10 0.01 -0.12 16 6 0.02 0.00 0.03 -0.02 -0.08 0.05 0.02 -0.01 -0.05 17 1 -0.03 0.04 -0.11 0.01 0.07 -0.03 0.06 0.09 0.00 18 1 -0.02 -0.05 0.09 0.03 0.21 -0.20 -0.10 0.01 0.12 19 8 -0.01 0.01 0.00 -0.02 0.03 0.02 -0.03 0.01 0.03 20 8 0.01 0.01 0.00 -0.02 -0.03 0.02 0.03 0.01 -0.03 21 6 0.00 0.01 0.00 0.04 0.00 -0.03 0.00 0.02 0.00 22 1 0.00 -0.15 0.00 0.08 0.00 -0.02 0.00 -0.32 0.00 23 1 0.00 -0.12 0.00 0.05 0.00 -0.10 0.00 -0.34 0.00 43 44 45 A A A Frequencies -- 1265.7546 1283.8690 1287.7246 Red. masses -- 1.9363 1.1914 1.1448 Frc consts -- 1.8278 1.1570 1.1185 IR Inten -- 3.3433 10.5472 2.1238 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 0.14 -0.04 0.03 -0.01 0.02 -0.03 0.00 0.01 -0.01 3 6 0.14 0.04 0.03 0.01 0.02 0.03 0.00 -0.01 -0.01 4 6 -0.05 -0.01 0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 5 1 -0.10 0.12 0.10 -0.14 0.23 0.07 0.00 0.01 0.00 6 1 -0.10 -0.12 0.10 0.14 0.23 -0.07 0.00 -0.01 0.00 7 6 -0.01 0.13 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.01 8 1 -0.02 -0.21 -0.13 0.08 0.04 0.02 0.00 0.04 0.03 9 6 -0.01 -0.13 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.01 10 1 -0.02 0.21 -0.13 -0.08 0.04 -0.02 0.00 -0.04 0.03 11 1 -0.47 0.01 -0.27 0.02 0.02 -0.11 0.04 0.00 0.07 12 1 -0.47 -0.01 -0.27 -0.02 0.02 0.11 0.04 0.00 0.07 13 6 -0.02 0.02 0.00 0.00 -0.01 0.05 0.00 -0.02 0.02 14 1 0.00 0.09 0.08 -0.25 0.09 -0.35 -0.09 0.09 -0.08 15 1 0.05 -0.09 -0.15 0.29 0.06 -0.34 0.10 0.09 -0.07 16 6 -0.02 -0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 0.02 17 1 0.00 -0.09 0.08 0.25 0.09 0.35 -0.09 -0.09 -0.08 18 1 0.05 0.09 -0.16 -0.29 0.06 0.34 0.10 -0.09 -0.07 19 8 0.00 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 20 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 -0.05 22 1 -0.12 0.00 0.01 0.00 -0.03 0.00 -0.67 0.00 0.07 23 1 -0.05 0.00 0.15 0.00 -0.03 0.00 -0.14 0.00 0.64 46 47 48 A A A Frequencies -- 1290.4152 1295.4364 1298.4902 Red. masses -- 1.5003 1.1760 1.5949 Frc consts -- 1.4720 1.1627 1.5844 IR Inten -- 4.2319 14.6830 11.3985 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 -0.04 0.02 0.03 -0.01 0.01 0.03 -0.04 0.01 0.03 3 6 0.04 0.02 -0.03 -0.01 -0.01 0.03 0.04 0.01 -0.03 4 6 -0.09 -0.06 0.05 0.01 0.00 -0.01 -0.02 -0.01 0.01 5 1 -0.19 0.34 0.10 0.02 -0.02 0.00 -0.01 0.02 0.01 6 1 0.19 0.34 -0.10 0.02 0.02 0.00 0.01 0.02 -0.01 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 -0.03 8 1 -0.01 0.01 0.00 -0.06 0.00 0.00 -0.25 0.12 0.06 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.03 10 1 0.01 0.01 0.00 -0.06 0.00 0.00 0.25 0.12 -0.06 11 1 0.01 0.01 -0.08 0.03 -0.01 -0.11 -0.10 0.01 0.01 12 1 -0.01 0.01 0.08 0.03 0.01 -0.11 0.10 0.01 -0.01 13 6 -0.01 0.06 0.02 0.01 0.06 -0.04 -0.01 0.02 0.03 14 1 0.21 -0.29 0.13 0.27 -0.33 0.18 0.01 -0.05 -0.01 15 1 -0.20 -0.33 0.04 -0.28 -0.31 0.17 0.01 -0.08 -0.06 16 6 0.01 0.06 -0.02 0.01 -0.06 -0.04 0.01 0.02 -0.03 17 1 -0.21 -0.29 -0.13 0.27 0.33 0.18 -0.01 -0.05 0.01 18 1 0.20 -0.33 -0.04 -0.28 0.31 0.17 -0.01 -0.08 0.06 19 8 -0.02 0.00 0.01 0.01 0.00 0.00 0.04 0.03 -0.01 20 8 0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 0.03 0.01 21 6 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 -0.14 0.00 22 1 0.00 -0.15 0.00 -0.24 0.00 0.02 0.00 0.58 0.00 23 1 0.00 -0.14 0.00 -0.05 0.00 0.23 0.00 0.63 0.00 49 50 51 A A A Frequencies -- 1300.1956 1327.6570 1740.5576 Red. masses -- 1.4985 1.6362 8.4072 Frc consts -- 1.4926 1.6993 15.0065 IR Inten -- 25.0539 14.5978 0.0886 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 -0.05 0.03 0.10 0.03 -0.06 -0.03 0.00 -0.04 0.00 3 6 -0.05 -0.03 0.10 -0.03 -0.06 0.03 0.00 0.04 0.00 4 6 0.03 0.00 -0.02 0.07 0.05 -0.04 -0.04 -0.58 0.02 5 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 0.26 0.15 -0.13 6 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 0.26 -0.15 -0.13 7 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 0.01 0.00 8 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 -0.01 0.00 9 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.00 10 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 0.01 0.00 11 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 0.21 -0.01 -0.11 12 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 0.21 0.01 -0.11 13 6 0.00 0.08 0.02 0.00 0.09 0.08 0.00 -0.01 0.00 14 1 -0.14 -0.12 -0.40 0.02 -0.36 -0.25 0.00 0.01 0.01 15 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 0.01 0.01 16 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 0.01 0.00 17 1 -0.14 0.12 -0.40 -0.02 -0.36 0.25 0.00 -0.01 0.01 18 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 -0.01 0.01 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.8368 2665.7270 2687.6981 Red. masses -- 1.0904 1.0812 1.0921 Frc consts -- 4.5315 4.5269 4.6479 IR Inten -- 20.0139 0.1374 85.0870 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 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 14 1 0.02 0.01 -0.01 -0.42 -0.19 0.24 0.42 0.20 -0.24 15 1 0.00 0.00 0.00 -0.35 0.18 -0.27 0.34 -0.18 0.27 16 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 17 1 0.01 -0.01 -0.01 0.42 -0.19 -0.24 0.42 -0.20 -0.24 18 1 0.00 0.00 0.00 0.35 0.18 0.27 0.34 0.18 0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.10 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.51 0.00 -0.11 0.00 0.00 0.00 0.06 0.00 0.02 55 56 57 A A A Frequencies -- 2693.2263 2699.5258 2701.9384 Red. masses -- 1.0671 1.0561 1.0536 Frc consts -- 4.5605 4.5343 4.5317 IR Inten -- 17.4648 54.3316 36.7096 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 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 -0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 8 1 0.01 -0.28 0.64 0.01 -0.22 0.49 -0.01 0.18 -0.40 9 6 0.00 0.02 0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 10 1 -0.01 -0.28 -0.64 0.01 0.22 0.49 -0.01 -0.18 -0.40 11 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 12 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.01 0.03 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.04 0.00 -0.01 22 1 0.00 0.00 0.00 0.06 0.00 0.34 0.07 0.00 0.40 23 1 0.00 0.00 0.00 -0.51 0.00 -0.14 -0.64 0.00 -0.18 58 59 60 A A A Frequencies -- 2717.2108 2718.6513 2745.7056 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6440 4.6520 4.6721 IR Inten -- 95.0432 2.9393 28.1565 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 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.02 0.01 0.05 0.04 -0.02 0.00 0.00 0.00 6 1 0.03 -0.02 -0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.02 -0.05 0.00 -0.04 0.09 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.02 0.05 0.00 0.04 0.09 0.00 0.00 0.00 11 1 -0.02 0.70 0.01 -0.02 0.69 0.01 0.00 0.05 0.00 12 1 0.02 0.70 -0.01 -0.02 -0.69 0.01 0.00 0.05 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.03 14 1 -0.03 -0.01 0.01 -0.04 -0.02 0.02 0.40 0.17 -0.20 15 1 0.03 -0.01 0.02 0.04 -0.02 0.03 -0.40 0.18 -0.28 16 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.03 17 1 0.03 -0.01 -0.01 -0.04 0.02 0.02 -0.40 0.16 0.20 18 1 -0.03 -0.01 -0.02 0.04 0.02 0.03 0.40 0.18 0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0921 2764.8987 2777.5545 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8268 4.9294 IR Inten -- 41.9192 96.0482 89.2607 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 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.04 -0.04 -0.02 -0.04 0.04 0.02 5 1 -0.03 -0.02 0.01 0.51 0.42 -0.25 0.50 0.42 -0.25 6 1 -0.03 0.02 0.01 -0.51 0.42 0.25 0.50 -0.42 -0.25 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 12 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.07 0.00 13 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.39 -0.16 0.19 0.00 0.00 0.00 -0.02 -0.01 0.01 15 1 0.40 -0.18 0.28 0.00 0.00 0.00 0.02 -0.01 0.01 16 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.40 0.16 0.20 0.00 0.00 0.00 -0.02 0.01 0.01 18 1 0.41 0.18 0.28 0.00 0.00 0.00 0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.696151523.156211667.72544 X 0.99996 0.00001 -0.00871 Y -0.00001 1.00000 0.00001 Z 0.00871 -0.00001 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 0.05194 Rotational constants (GHZ): 1.99486 1.18487 1.08216 Zero-point vibrational energy 484662.6 (Joules/Mol) 115.83713 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.61 224.32 325.76 331.96 478.66 (Kelvin) 502.75 534.88 657.75 768.98 820.80 895.27 994.29 1077.43 1141.93 1189.62 1287.73 1305.32 1329.80 1374.74 1388.80 1394.43 1427.22 1431.16 1490.18 1509.23 1519.84 1546.88 1561.43 1568.20 1572.90 1606.79 1626.18 1634.85 1647.79 1671.41 1719.04 1741.63 1745.31 1752.85 1770.78 1785.90 1816.78 1821.14 1847.20 1852.75 1856.62 1863.84 1868.24 1870.69 1910.20 2504.27 3821.15 3835.38 3866.99 3874.95 3884.01 3887.48 3909.46 3911.53 3950.45 3951.01 3978.07 3996.28 Zero-point correction= 0.184598 (Hartree/Particle) Thermal correction to Energy= 0.192917 Thermal correction to Enthalpy= 0.193861 Thermal correction to Gibbs Free Energy= 0.151646 Sum of electronic and zero-point Energies= 0.070927 Sum of electronic and thermal Energies= 0.079245 Sum of electronic and thermal Enthalpies= 0.080189 Sum of electronic and thermal Free Energies= 0.037974 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.057 35.040 88.849 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.280 29.079 18.661 Vibration 1 0.605 1.946 3.378 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 1.073 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 0.177034D-69 -69.751943 -160.609784 Total V=0 0.143603D+16 15.157162 34.900655 Vib (Bot) 0.442533D-83 -83.354054 -191.929803 Vib (Bot) 1 0.197208D+01 0.294923 0.679086 Vib (Bot) 2 0.129831D+01 0.113378 0.261061 Vib (Bot) 3 0.871248D+00 -0.059858 -0.137829 Vib (Bot) 4 0.853387D+00 -0.068854 -0.158542 Vib (Bot) 5 0.560695D+00 -0.251273 -0.578579 Vib (Bot) 6 0.528198D+00 -0.277203 -0.638284 Vib (Bot) 7 0.489134D+00 -0.310572 -0.715119 Vib (Bot) 8 0.372924D+00 -0.428379 -0.986379 Vib (Bot) 9 0.297983D+00 -0.525809 -1.210719 Vib (Bot) 10 0.269652D+00 -0.569196 -1.310622 Vib (V=0) 0.358964D+02 1.555050 3.580636 Vib (V=0) 1 0.253447D+01 0.403888 0.929986 Vib (V=0) 2 0.189126D+01 0.276751 0.637243 Vib (V=0) 3 0.150453D+01 0.177400 0.408478 Vib (V=0) 4 0.148908D+01 0.172917 0.398155 Vib (V=0) 5 0.125125D+01 0.097345 0.224144 Vib (V=0) 6 0.122732D+01 0.088957 0.204832 Vib (V=0) 7 0.119947D+01 0.078988 0.181876 Vib (V=0) 8 0.112376D+01 0.050672 0.116677 Vib (V=0) 9 0.108206D+01 0.034251 0.078867 Vib (V=0) 10 0.106808D+01 0.028603 0.065861 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542666D+06 5.734532 13.204249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077270 0.000039827 0.000115968 2 6 0.000030569 0.000001906 0.000001787 3 6 0.000013290 -0.000001968 0.000017664 4 6 0.000045781 -0.000035992 -0.000101061 5 1 0.000023434 -0.000012267 -0.000037245 6 1 -0.000015451 0.000011974 0.000033308 7 6 0.000008011 -0.000008837 0.000004193 8 1 -0.000000416 -0.000000338 -0.000007246 9 6 0.000007124 0.000012710 0.000009255 10 1 -0.000002843 0.000000258 -0.000004189 11 1 -0.000001778 0.000005727 -0.000010455 12 1 -0.000002758 -0.000005463 -0.000008157 13 6 -0.000016998 -0.000006202 -0.000008800 14 1 -0.000000316 -0.000000785 0.000005730 15 1 0.000002762 -0.000001783 0.000005646 16 6 -0.000010371 -0.000002146 -0.000014958 17 1 0.000001448 -0.000001028 0.000004698 18 1 0.000002545 0.000002561 0.000000785 19 8 -0.000008527 -0.000001242 -0.000010967 20 8 -0.000010737 0.000003449 -0.000009448 21 6 0.000015914 -0.000000590 0.000015977 22 1 -0.000002078 -0.000000640 -0.000002314 23 1 -0.000001334 0.000000869 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115968 RMS 0.000024729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032734 RMS 0.000006298 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 0.00343 0.00345 0.01023 0.01399 Eigenvalues --- 0.01802 0.02106 0.02271 0.02288 0.03035 Eigenvalues --- 0.03079 0.03178 0.03335 0.03683 0.03890 Eigenvalues --- 0.04048 0.04117 0.04837 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06268 0.06546 0.06943 Eigenvalues --- 0.07119 0.07348 0.07768 0.07934 0.08606 Eigenvalues --- 0.09081 0.09305 0.09598 0.09655 0.10126 Eigenvalues --- 0.14223 0.16040 0.18334 0.22462 0.23195 Eigenvalues --- 0.23600 0.24378 0.25008 0.25119 0.25240 Eigenvalues --- 0.25360 0.25401 0.25568 0.25907 0.26704 Eigenvalues --- 0.27437 0.28125 0.29568 0.29835 0.30204 Eigenvalues --- 0.30687 0.31716 0.33279 0.33300 0.34922 Eigenvalues --- 0.41820 0.46289 0.64351 Angle between quadratic step and forces= 43.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016821 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86805 0.00001 0.00000 0.00008 0.00008 2.86813 R2 2.53614 -0.00002 0.00000 -0.00005 -0.00005 2.53609 R3 2.03743 0.00001 0.00000 0.00002 0.00002 2.03745 R4 2.93619 0.00001 0.00000 0.00000 0.00000 2.93619 R5 2.09216 0.00001 0.00000 0.00002 0.00002 2.09218 R6 2.93048 -0.00001 0.00000 -0.00007 -0.00007 2.93041 R7 2.86806 0.00001 0.00000 0.00007 0.00007 2.86813 R8 2.93623 0.00000 0.00000 -0.00004 -0.00004 2.93619 R9 2.09216 0.00001 0.00000 0.00002 0.00002 2.09218 R10 2.93043 0.00000 0.00000 -0.00002 -0.00002 2.93041 R11 2.03743 0.00001 0.00000 0.00002 0.00002 2.03745 R12 2.09152 0.00001 0.00000 0.00002 0.00002 2.09154 R13 2.94324 0.00000 0.00000 0.00003 0.00003 2.94328 R14 2.72844 -0.00001 0.00000 -0.00003 -0.00003 2.72841 R15 2.09152 0.00000 0.00000 0.00002 0.00002 2.09154 R16 2.72845 -0.00001 0.00000 -0.00004 -0.00004 2.72841 R17 2.08774 0.00000 0.00000 0.00001 0.00001 2.08775 R18 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R19 2.91802 0.00000 0.00000 0.00001 0.00001 2.91803 R20 2.08774 0.00000 0.00000 0.00001 0.00001 2.08775 R21 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R22 2.71850 0.00001 0.00000 0.00003 0.00003 2.71853 R23 2.71850 0.00001 0.00000 0.00003 0.00003 2.71853 R24 2.07699 0.00000 0.00000 -0.00001 -0.00001 2.07698 R25 2.07761 0.00000 0.00000 -0.00002 -0.00002 2.07759 A1 1.99981 0.00000 0.00000 0.00000 0.00000 1.99982 A2 2.08016 -0.00001 0.00000 -0.00012 -0.00012 2.08004 A3 2.20308 0.00001 0.00000 0.00014 0.00014 2.20322 A4 1.84531 0.00001 0.00000 0.00011 0.00011 1.84541 A5 1.97481 0.00000 0.00000 -0.00008 -0.00008 1.97472 A6 1.87405 -0.00001 0.00000 -0.00016 -0.00016 1.87389 A7 1.92795 0.00000 0.00000 -0.00004 -0.00004 1.92791 A8 1.90734 0.00001 0.00000 0.00008 0.00008 1.90742 A9 1.93117 0.00000 0.00000 0.00011 0.00011 1.93128 A10 1.84546 0.00000 0.00000 -0.00004 -0.00004 1.84541 A11 1.97481 0.00000 0.00000 -0.00008 -0.00008 1.97472 A12 1.87392 -0.00001 0.00000 -0.00004 -0.00004 1.87389 A13 1.92795 0.00000 0.00000 -0.00004 -0.00004 1.92791 A14 1.90732 0.00001 0.00000 0.00010 0.00010 1.90742 A15 1.93117 0.00001 0.00000 0.00010 0.00010 1.93128 A16 1.99983 0.00000 0.00000 -0.00001 -0.00001 1.99982 A17 2.20309 0.00001 0.00000 0.00013 0.00013 2.20322 A18 2.08017 -0.00001 0.00000 -0.00014 -0.00014 2.08004 A19 1.95099 0.00000 0.00000 0.00000 0.00000 1.95099 A20 1.91451 0.00000 0.00000 0.00002 0.00002 1.91452 A21 1.95083 0.00000 0.00000 0.00003 0.00003 1.95086 A22 1.99176 0.00000 0.00000 -0.00003 -0.00003 1.99173 A23 1.81451 0.00000 0.00000 0.00001 0.00001 1.81452 A24 1.83642 0.00000 0.00000 -0.00003 -0.00003 1.83639 A25 1.91455 0.00000 0.00000 -0.00003 -0.00003 1.91452 A26 1.95102 0.00000 0.00000 -0.00003 -0.00003 1.95099 A27 1.95077 0.00000 0.00000 0.00009 0.00009 1.95086 A28 1.99177 0.00000 0.00000 -0.00003 -0.00003 1.99173 A29 1.83640 0.00000 0.00000 0.00000 0.00000 1.83639 A30 1.81451 0.00000 0.00000 0.00001 0.00001 1.81452 A31 1.90690 0.00000 0.00000 0.00004 0.00004 1.90694 A32 1.91155 0.00000 0.00000 0.00006 0.00006 1.91160 A33 1.91978 0.00000 0.00000 0.00003 0.00003 1.91981 A34 1.85908 0.00000 0.00000 -0.00007 -0.00007 1.85901 A35 1.93621 0.00000 0.00000 -0.00004 -0.00004 1.93618 A36 1.92927 0.00000 0.00000 -0.00002 -0.00002 1.92925 A37 1.91984 0.00000 0.00000 -0.00003 -0.00003 1.91981 A38 1.90687 0.00000 0.00000 0.00007 0.00007 1.90694 A39 1.91157 0.00000 0.00000 0.00003 0.00003 1.91160 A40 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A41 1.92928 0.00000 0.00000 -0.00003 -0.00003 1.92925 A42 1.85906 0.00000 0.00000 -0.00005 -0.00005 1.85901 A43 1.91067 0.00000 0.00000 -0.00001 -0.00001 1.91066 A44 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91066 A45 1.87067 -0.00001 0.00000 -0.00009 -0.00009 1.87058 A46 1.91194 0.00000 0.00000 0.00002 0.00002 1.91196 A47 1.87353 0.00000 0.00000 -0.00001 -0.00001 1.87353 A48 1.91195 0.00000 0.00000 0.00001 0.00001 1.91196 A49 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A50 2.01652 0.00000 0.00000 0.00006 0.00006 2.01658 D1 -1.03155 0.00002 0.00000 0.00046 0.00046 -1.03109 D2 3.13935 0.00002 0.00000 0.00049 0.00049 3.13984 D3 1.00332 0.00002 0.00000 0.00053 0.00053 1.00385 D4 2.12653 -0.00001 0.00000 -0.00086 -0.00086 2.12567 D5 0.01424 -0.00001 0.00000 -0.00083 -0.00083 0.01341 D6 -2.12178 -0.00001 0.00000 -0.00079 -0.00079 -2.12258 D7 0.00064 -0.00002 0.00000 -0.00064 -0.00064 0.00000 D8 -3.12577 0.00000 0.00000 0.00059 0.00059 -3.12518 D9 3.12439 0.00001 0.00000 0.00079 0.00079 3.12518 D10 -0.00202 0.00003 0.00000 0.00202 0.00202 0.00000 D11 -1.25087 0.00000 0.00000 0.00005 0.00005 -1.25082 D12 0.97655 0.00000 0.00000 0.00002 0.00002 0.97657 D13 3.00653 0.00000 0.00000 0.00001 0.00001 3.00653 D14 0.89155 0.00000 0.00000 -0.00001 -0.00001 0.89154 D15 3.11897 0.00000 0.00000 -0.00003 -0.00003 3.11893 D16 -1.13424 0.00000 0.00000 -0.00005 -0.00005 -1.13429 D17 3.02012 0.00000 0.00000 0.00014 0.00014 3.02026 D18 -1.03565 0.00000 0.00000 0.00012 0.00012 -1.03553 D19 0.99433 0.00000 0.00000 0.00011 0.00011 0.99443 D20 -0.95500 0.00000 0.00000 0.00000 0.00000 -0.95500 D21 -3.08427 0.00000 0.00000 -0.00003 -0.00003 -3.08430 D22 1.16875 0.00000 0.00000 -0.00003 -0.00003 1.16872 D23 1.03868 0.00000 0.00000 0.00008 0.00008 1.03876 D24 -1.09059 0.00000 0.00000 0.00005 0.00005 -1.09055 D25 -3.12076 0.00000 0.00000 0.00005 0.00005 -3.12071 D26 -3.11788 0.00000 0.00000 0.00015 0.00015 -3.11773 D27 1.03603 0.00000 0.00000 0.00012 0.00012 1.03615 D28 -0.99413 0.00000 0.00000 0.00012 0.00012 -0.99401 D29 1.03064 0.00001 0.00000 0.00044 0.00044 1.03109 D30 -2.12498 -0.00001 0.00000 -0.00069 -0.00069 -2.12567 D31 -3.14016 0.00001 0.00000 0.00032 0.00032 -3.13984 D32 -0.01260 -0.00001 0.00000 -0.00081 -0.00081 -0.01341 D33 -1.00422 0.00001 0.00000 0.00037 0.00037 -1.00385 D34 2.12334 -0.00001 0.00000 -0.00076 -0.00076 2.12258 D35 -0.97661 0.00000 0.00000 0.00004 0.00004 -0.97657 D36 1.25086 0.00000 0.00000 -0.00004 -0.00004 1.25082 D37 -3.00655 0.00000 0.00000 0.00001 0.00001 -3.00653 D38 -3.11912 0.00001 0.00000 0.00019 0.00019 -3.11893 D39 -0.89165 0.00000 0.00000 0.00010 0.00010 -0.89154 D40 1.13413 0.00000 0.00000 0.00016 0.00016 1.13429 D41 1.03551 0.00000 0.00000 0.00002 0.00002 1.03553 D42 -3.02020 -0.00001 0.00000 -0.00006 -0.00006 -3.02026 D43 -0.99443 0.00000 0.00000 -0.00001 -0.00001 -0.99443 D44 3.08415 0.00000 0.00000 0.00015 0.00015 3.08430 D45 -1.16884 0.00000 0.00000 0.00012 0.00012 -1.16872 D46 0.95484 0.00000 0.00000 0.00015 0.00015 0.95500 D47 1.09037 0.00000 0.00000 0.00017 0.00017 1.09055 D48 3.12057 0.00000 0.00000 0.00014 0.00014 3.12071 D49 -1.03893 0.00000 0.00000 0.00017 0.00017 -1.03876 D50 -1.03623 0.00000 0.00000 0.00008 0.00008 -1.03615 D51 0.99396 0.00000 0.00000 0.00006 0.00006 0.99401 D52 3.11764 0.00000 0.00000 0.00009 0.00009 3.11773 D53 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D54 -2.20438 0.00000 0.00000 -0.00008 -0.00008 -2.20446 D55 2.10108 0.00000 0.00000 -0.00008 -0.00008 2.10100 D56 2.20463 0.00000 0.00000 -0.00017 -0.00017 2.20446 D57 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D58 -1.97764 0.00000 0.00000 -0.00008 -0.00008 -1.97773 D59 -2.10081 0.00000 0.00000 -0.00019 -0.00019 -2.10100 D60 1.97783 0.00000 0.00000 -0.00010 -0.00010 1.97773 D61 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D62 -1.88088 0.00000 0.00000 0.00031 0.00031 -1.88057 D63 2.29504 0.00000 0.00000 0.00028 0.00028 2.29532 D64 0.19598 0.00000 0.00000 0.00032 0.00032 0.19630 D65 1.88072 0.00000 0.00000 -0.00015 -0.00015 1.88057 D66 -0.19614 0.00000 0.00000 -0.00016 -0.00016 -0.19630 D67 -2.29520 0.00000 0.00000 -0.00013 -0.00013 -2.29532 D68 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D69 2.11199 0.00000 0.00000 -0.00015 -0.00015 2.11184 D70 -2.11294 0.00000 0.00000 -0.00023 -0.00023 -2.11317 D71 -2.11158 0.00000 0.00000 -0.00026 -0.00026 -2.11184 D72 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D73 2.05844 0.00000 0.00000 -0.00027 -0.00027 2.05817 D74 2.11331 0.00000 0.00000 -0.00014 -0.00014 2.11317 D75 -2.05810 0.00000 0.00000 -0.00007 -0.00007 -2.05817 D76 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D77 0.32228 0.00000 0.00000 0.00035 0.00035 0.32263 D78 -1.75075 0.00000 0.00000 0.00038 0.00038 -1.75037 D79 2.33038 0.00000 0.00000 0.00030 0.00030 2.33068 D80 -0.32221 0.00000 0.00000 -0.00042 -0.00042 -0.32263 D81 1.75082 0.00000 0.00000 -0.00045 -0.00045 1.75037 D82 -2.33031 0.00000 0.00000 -0.00037 -0.00037 -2.33068 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.026590D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3421 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5538 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5507 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5538 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1068 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5575 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4438 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1068 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4438 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1048 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1036 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5442 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1048 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1036 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4386 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4386 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0991 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5809 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1844 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.227 -DE/DX = 0.0 ! ! A4 A(1,2,7) 105.7284 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.148 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3751 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4636 -DE/DX = 0.0 ! ! A8 A(7,2,16) 109.2827 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.6479 -DE/DX = 0.0 ! ! A10 A(4,3,9) 105.737 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1481 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3679 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4632 -DE/DX = 0.0 ! ! A14 A(9,3,13) 109.2814 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.6481 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5817 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.2276 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1851 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.7833 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6931 -DE/DX = 0.0 ! ! A21 A(2,7,20) 111.7743 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.1196 -DE/DX = 0.0 ! ! A23 A(8,7,20) 103.9636 -DE/DX = 0.0 ! ! A24 A(9,7,20) 105.2194 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6958 -DE/DX = 0.0 ! ! A26 A(3,9,10) 111.785 -DE/DX = 0.0 ! ! A27 A(3,9,19) 111.7708 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.1198 -DE/DX = 0.0 ! ! A29 A(7,9,19) 105.2177 -DE/DX = 0.0 ! ! A30 A(10,9,19) 103.9636 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2574 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5235 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.9953 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5174 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9369 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.5389 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9985 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2554 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.5248 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9347 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.5394 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.5165 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.4732 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.4729 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1816 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5461 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.3456 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5464 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3452 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5383 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.1036 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.8713 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.4861 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.841 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8159 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.5693 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0365 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0935 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0141 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.1158 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.6693 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.952 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.2612 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 51.0822 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.7036 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.9872 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 173.0401 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.3385 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.9707 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7175 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.7159 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9643 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.5119 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4865 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8063 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.6412 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3604 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -56.9595 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 59.0516 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.7523 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.9179 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7219 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.5375 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.6586 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.9558 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.6692 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.2625 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.7126 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -51.0877 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.9806 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.3302 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -173.0448 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.9765 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.7089 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9696 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7086 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4739 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.7953 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -59.5265 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3718 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 56.9496 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.6278 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0094 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -126.3017 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 120.3829 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 126.316 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0048 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -113.3106 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -120.3678 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 113.3211 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0057 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -107.7664 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 131.4963 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.2287 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 107.7573 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.2381 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -131.5052 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0126 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 121.0082 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -121.0626 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.9849 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0108 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.9399 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 121.0837 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.9206 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0085 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 18.4653 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -100.3107 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 133.5208 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -18.4612 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 100.3146 -DE/DX = 0.0 ! ! 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BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 18:49:31 2018.