Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7996. 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 20-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products \EXO_product_opt_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.14207 -1.74654 -0.16213 C -0.67336 -1.37947 0.03161 C -2.05985 0.74193 -0.33471 C -2.96681 -0.48478 -0.37923 H -2.24266 -2.43166 -1.04218 H -2.51046 -2.30027 0.7388 H -3.4881 -0.52792 -1.36937 H -3.75446 -0.39558 0.41175 C -0.17596 -0.64229 -1.20878 C -1.00108 0.61901 -1.42708 H -2.66683 1.67067 -0.49504 H -0.06639 -2.3082 0.19197 C -1.3689 0.802 1.02483 H -0.7111 1.70716 1.06959 C -0.54481 -0.46001 1.24298 H 0.53244 -0.19738 1.39968 C -2.26455 -0.48492 3.07768 O -1.02796 -1.20103 2.50355 O -2.42833 0.94526 2.1333 H -2.10582 -0.23543 4.10601 H -3.13307 -1.10109 2.97318 H -0.85959 1.3153 -2.22712 H 0.63209 -0.96377 -1.83216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(1,6) 1.1198 estimate D2E/DX2 ! ! R5 R(2,9) 1.5262 estimate D2E/DX2 ! ! R6 R(2,12) 1.121 estimate D2E/DX2 ! ! R7 R(2,15) 1.5262 estimate D2E/DX2 ! ! R8 R(3,4) 1.5262 estimate D2E/DX2 ! ! R9 R(3,10) 1.5262 estimate D2E/DX2 ! ! R10 R(3,11) 1.121 estimate D2E/DX2 ! ! R11 R(3,13) 1.5262 estimate D2E/DX2 ! ! R12 R(4,7) 1.1198 estimate D2E/DX2 ! ! R13 R(4,8) 1.1198 estimate D2E/DX2 ! ! R14 R(9,10) 1.5229 estimate D2E/DX2 ! ! R15 R(9,23) 1.07 estimate D2E/DX2 ! ! R16 R(10,22) 1.07 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.523 estimate D2E/DX2 ! ! R19 R(13,19) 1.54 estimate D2E/DX2 ! ! R20 R(15,16) 1.1198 estimate D2E/DX2 ! ! R21 R(15,18) 1.54 estimate D2E/DX2 ! ! R22 R(17,18) 1.54 estimate D2E/DX2 ! ! R23 R(17,19) 1.7217 estimate D2E/DX2 ! ! R24 R(17,20) 1.07 estimate D2E/DX2 ! ! R25 R(17,21) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.474 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.2554 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4693 estimate D2E/DX2 ! ! A7 A(1,2,9) 109.0637 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.0686 estimate D2E/DX2 ! ! A10 A(9,2,12) 109.8745 estimate D2E/DX2 ! ! A11 A(9,2,15) 109.0639 estimate D2E/DX2 ! ! A12 A(12,2,15) 109.8744 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.0642 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A15 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A16 A(10,3,11) 109.8752 estimate D2E/DX2 ! ! A17 A(10,3,13) 109.0672 estimate D2E/DX2 ! ! A18 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.2561 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.2558 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.4746 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.4724 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.4686 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.8738 estimate D2E/DX2 ! ! A26 A(2,9,23) 125.0631 estimate D2E/DX2 ! ! A27 A(10,9,23) 125.0631 estimate D2E/DX2 ! ! A28 A(3,10,9) 109.8742 estimate D2E/DX2 ! ! A29 A(3,10,22) 125.0629 estimate D2E/DX2 ! ! A30 A(9,10,22) 125.0629 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.8738 estimate D2E/DX2 ! ! A33 A(3,13,19) 109.4747 estimate D2E/DX2 ! ! A34 A(14,13,15) 110.2564 estimate D2E/DX2 ! ! A35 A(14,13,19) 107.4666 estimate D2E/DX2 ! ! A36 A(15,13,19) 110.2576 estimate D2E/DX2 ! ! A37 A(2,15,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,15,16) 109.4741 estimate D2E/DX2 ! ! A39 A(2,15,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,15,16) 110.2578 estimate D2E/DX2 ! ! A41 A(13,15,18) 110.2562 estimate D2E/DX2 ! ! A42 A(16,15,18) 107.4643 estimate D2E/DX2 ! ! A43 A(18,17,19) 104.9614 estimate D2E/DX2 ! ! A44 A(18,17,20) 110.34 estimate D2E/DX2 ! ! A45 A(18,17,21) 110.34 estimate D2E/DX2 ! ! A46 A(19,17,20) 110.34 estimate D2E/DX2 ! ! A47 A(19,17,21) 110.34 estimate D2E/DX2 ! ! A48 A(20,17,21) 110.3979 estimate D2E/DX2 ! ! A49 A(15,18,17) 109.4712 estimate D2E/DX2 ! ! A50 A(13,19,17) 104.6021 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,15) -179.3064 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 179.2401 estimate D2E/DX2 ! ! D8 D(6,1,2,12) 58.7508 estimate D2E/DX2 ! ! D9 D(6,1,2,15) -61.7415 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.8008 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.693 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0551 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.5613 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.8001 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -118.4515 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0547 estimate D2E/DX2 ! ! D19 D(1,2,9,10) 59.4798 estimate D2E/DX2 ! ! D20 D(1,2,9,23) -120.5202 estimate D2E/DX2 ! ! D21 D(12,2,9,10) 179.9683 estimate D2E/DX2 ! ! D22 D(12,2,9,23) -0.0317 estimate D2E/DX2 ! ! D23 D(15,2,9,10) -59.5415 estimate D2E/DX2 ! ! D24 D(15,2,9,23) 120.4585 estimate D2E/DX2 ! ! D25 D(1,2,15,13) -59.5342 estimate D2E/DX2 ! ! D26 D(1,2,15,16) 179.245 estimate D2E/DX2 ! ! D27 D(1,2,15,18) 61.6849 estimate D2E/DX2 ! ! D28 D(9,2,15,13) 59.4841 estimate D2E/DX2 ! ! D29 D(9,2,15,16) -61.7367 estimate D2E/DX2 ! ! D30 D(9,2,15,18) -179.2968 estimate D2E/DX2 ! ! D31 D(12,2,15,13) 179.9743 estimate D2E/DX2 ! ! D32 D(12,2,15,16) 58.7535 estimate D2E/DX2 ! ! D33 D(12,2,15,18) -58.8066 estimate D2E/DX2 ! ! D34 D(10,3,4,1) 59.4794 estimate D2E/DX2 ! ! D35 D(10,3,4,7) -61.7392 estimate D2E/DX2 ! ! D36 D(10,3,4,8) -179.3038 estimate D2E/DX2 ! ! D37 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D38 D(11,3,4,7) 58.7519 estimate D2E/DX2 ! ! D39 D(11,3,4,8) -58.8127 estimate D2E/DX2 ! ! D40 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D41 D(13,3,4,7) 179.24 estimate D2E/DX2 ! ! D42 D(13,3,4,8) 61.6755 estimate D2E/DX2 ! ! D43 D(4,3,10,9) -59.5417 estimate D2E/DX2 ! ! D44 D(4,3,10,22) 120.4583 estimate D2E/DX2 ! ! D45 D(11,3,10,9) 179.9679 estimate D2E/DX2 ! ! D46 D(11,3,10,22) -0.0321 estimate D2E/DX2 ! ! D47 D(13,3,10,9) 59.4778 estimate D2E/DX2 ! ! D48 D(13,3,10,22) -120.5222 estimate D2E/DX2 ! ! D49 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D50 D(4,3,13,15) 59.4837 estimate D2E/DX2 ! ! D51 D(4,3,13,19) -61.737 estimate D2E/DX2 ! ! D52 D(10,3,13,14) 61.6822 estimate D2E/DX2 ! ! D53 D(10,3,13,15) -59.5352 estimate D2E/DX2 ! ! D54 D(10,3,13,19) 179.2441 estimate D2E/DX2 ! ! D55 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D56 D(11,3,13,15) 179.973 estimate D2E/DX2 ! ! D57 D(11,3,13,19) 58.7523 estimate D2E/DX2 ! ! D58 D(2,9,10,3) 0.0517 estimate D2E/DX2 ! ! D59 D(2,9,10,22) -179.9483 estimate D2E/DX2 ! ! D60 D(23,9,10,3) -179.9483 estimate D2E/DX2 ! ! D61 D(23,9,10,22) 0.0517 estimate D2E/DX2 ! ! D62 D(3,13,15,2) 0.0447 estimate D2E/DX2 ! ! D63 D(3,13,15,16) 120.7941 estimate D2E/DX2 ! ! D64 D(3,13,15,18) -120.7038 estimate D2E/DX2 ! ! D65 D(14,13,15,2) -120.7007 estimate D2E/DX2 ! ! D66 D(14,13,15,16) 0.0487 estimate D2E/DX2 ! ! D67 D(14,13,15,18) 118.5509 estimate D2E/DX2 ! ! D68 D(19,13,15,2) 120.7943 estimate D2E/DX2 ! ! D69 D(19,13,15,16) -118.4563 estimate D2E/DX2 ! ! D70 D(19,13,15,18) 0.0458 estimate D2E/DX2 ! ! D71 D(3,13,19,17) 117.0529 estimate D2E/DX2 ! ! D72 D(14,13,19,17) -124.1353 estimate D2E/DX2 ! ! D73 D(15,13,19,17) -3.9354 estimate D2E/DX2 ! ! D74 D(2,15,18,17) -116.5478 estimate D2E/DX2 ! ! D75 D(13,15,18,17) 4.44 estimate D2E/DX2 ! ! D76 D(16,15,18,17) 124.6394 estimate D2E/DX2 ! ! D77 D(19,17,18,15) -6.5319 estimate D2E/DX2 ! ! D78 D(20,17,18,15) -125.3987 estimate D2E/DX2 ! ! D79 D(21,17,18,15) 112.3349 estimate D2E/DX2 ! ! D80 D(18,17,19,13) 6.3892 estimate D2E/DX2 ! ! D81 D(20,17,19,13) 125.256 estimate D2E/DX2 ! ! D82 D(21,17,19,13) -112.4776 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 -2.142070 -1.746545 -0.162130 2 6 0 -0.673361 -1.379467 0.031606 3 6 0 -2.059848 0.741935 -0.334708 4 6 0 -2.966805 -0.484779 -0.379227 5 1 0 -2.242662 -2.431663 -1.042184 6 1 0 -2.510464 -2.300266 0.738797 7 1 0 -3.488096 -0.527923 -1.369371 8 1 0 -3.754461 -0.395580 0.411748 9 6 0 -0.175964 -0.642293 -1.208782 10 6 0 -1.001077 0.619015 -1.427081 11 1 0 -2.666833 1.670667 -0.495043 12 1 0 -0.066394 -2.308196 0.191974 13 6 0 -1.368900 0.802004 1.024834 14 1 0 -0.711096 1.707157 1.069586 15 6 0 -0.544810 -0.460005 1.242975 16 1 0 0.532445 -0.197377 1.399676 17 6 0 -2.264555 -0.484919 3.077676 18 8 0 -1.027957 -1.201027 2.503553 19 8 0 -2.428327 0.945262 2.133298 20 1 0 -2.105823 -0.235434 4.106005 21 1 0 -3.133065 -1.101093 2.973181 22 1 0 -0.859588 1.315303 -2.227120 23 1 0 0.632093 -0.963772 -1.832155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 1.119818 2.173232 3.257369 2.180417 1.805790 7 H 2.180425 3.257391 2.173237 1.119818 2.298344 8 H 2.180424 3.256642 2.173211 1.119821 2.923198 9 C 2.486046 1.526235 2.495819 2.915779 2.738766 10 C 2.915105 2.495815 1.526232 2.486051 3.316069 11 H 3.473261 3.681658 1.121018 2.179300 4.160336 12 H 2.179283 1.121010 3.681650 3.473255 2.504901 13 C 2.915781 2.495815 1.526228 2.486061 3.936067 14 H 3.936098 3.256696 2.173207 3.462928 4.892351 15 C 2.486110 1.526220 2.495813 2.915169 3.462959 16 H 3.462974 2.173228 3.257357 3.935968 4.319251 17 C 3.478943 3.551148 3.632002 3.527510 4.556702 18 O 2.940188 2.503617 3.591047 3.547191 3.944899 19 O 3.549191 3.591848 2.503631 2.940707 4.639157 20 H 4.527886 4.467828 4.547229 4.573923 5.598750 21 H 3.350948 3.844541 3.935819 3.412641 4.322776 22 H 3.909457 3.521124 2.313137 3.330972 4.166140 23 H 3.331321 2.313141 3.521127 3.910564 3.323097 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 C 3.462922 3.317994 3.936067 0.000000 10 C 3.935921 2.739354 3.462920 1.522945 0.000000 11 H 4.161144 2.504540 2.504911 3.473274 2.179314 12 H 2.504507 4.161155 4.160317 2.179301 3.473259 13 C 3.317991 3.462935 2.738792 2.915156 2.486094 14 H 4.405291 4.319239 3.757170 3.316209 2.738885 15 C 2.739443 3.935975 3.316165 2.486039 2.915761 16 H 3.757419 4.893019 4.403731 2.739316 3.317942 17 C 2.970910 4.612497 3.055319 4.770817 4.807065 18 O 2.553530 4.637337 3.529620 3.849611 4.331646 19 O 3.533388 3.944879 2.553473 4.331624 3.849646 20 H 3.970561 5.654730 4.048604 5.668938 5.706627 21 H 2.611152 4.394579 2.728520 5.142349 5.183285 22 H 4.959274 3.322991 4.274463 2.310095 1.070000 23 H 4.274538 4.168944 4.959819 1.070000 2.310097 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 C 3.473248 2.179287 1.522950 2.180437 0.000000 16 H 4.161120 2.504538 2.180454 2.298391 1.119825 17 C 4.191980 4.059991 2.583123 3.354229 2.514810 18 O 4.463644 2.737485 2.512963 3.257943 1.540000 19 O 2.737019 4.464578 1.540000 2.158900 2.512983 20 H 5.011746 4.875988 3.333609 3.865070 3.268660 21 H 4.464147 4.312387 3.245013 4.168438 3.178627 22 H 2.528340 4.428422 3.331378 3.323232 3.910546 23 H 4.428437 2.528331 3.909518 4.166308 3.330962 16 17 18 19 20 16 H 0.000000 17 C 3.274380 0.000000 18 O 2.158868 1.540000 0.000000 19 O 3.257298 1.721653 2.589339 0.000000 20 H 3.779699 1.070000 2.159170 2.321557 0.000000 21 H 4.090059 1.070000 2.159170 2.321557 1.757237 22 H 4.168886 5.775430 5.360927 4.648776 6.638250 23 H 3.322954 5.720691 4.648701 5.360541 6.579393 21 22 23 21 H 0.000000 22 H 6.168533 0.000000 23 H 6.106270 2.752326 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663258 -0.785403 1.404601 2 6 0 -0.777910 -1.287966 -0.031948 3 6 0 -0.840987 1.271665 0.002475 4 6 0 -0.699995 0.736965 1.425007 5 1 0 -1.505411 -1.201738 2.014061 6 1 0 0.292753 -1.156200 1.854651 7 1 0 -1.560257 1.095734 2.045673 8 1 0 0.237745 1.141277 1.884544 9 6 0 -2.092180 -0.793263 -0.629740 10 6 0 -2.130017 0.729065 -0.608567 11 1 0 -0.868571 2.392243 0.017532 12 1 0 -0.750292 -2.408535 -0.046998 13 6 0 0.345380 0.793044 -0.829887 14 1 0 0.255362 1.192307 -1.872238 15 6 0 0.383273 -0.729304 -0.849811 16 1 0 0.313439 -1.105153 -1.902364 17 6 0 2.535342 -0.042809 0.255445 18 8 0 1.714316 -1.237215 -0.265045 19 8 0 1.650352 1.351126 -0.232229 20 1 0 3.509012 -0.039224 -0.188237 21 1 0 2.611680 -0.080547 1.322051 22 1 0 -2.939700 1.328885 -0.968469 23 1 0 -2.870987 -1.422308 -1.007449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9333683 1.1216228 0.9995065 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4262885500 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) = -0.184286337887E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9995 ********************************************************************** 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 -- -1.13011 -1.03778 -0.99077 -0.95988 -0.94439 Alpha occ. eigenvalues -- -0.90622 -0.86508 -0.77908 -0.76139 -0.74962 Alpha occ. eigenvalues -- -0.65100 -0.62639 -0.61593 -0.59415 -0.56175 Alpha occ. eigenvalues -- -0.55874 -0.53487 -0.50812 -0.50402 -0.50145 Alpha occ. eigenvalues -- -0.48734 -0.48591 -0.47145 -0.45745 -0.42862 Alpha occ. eigenvalues -- -0.41208 -0.40697 -0.37772 -0.36878 -0.34147 Alpha virt. eigenvalues -- 0.00714 0.02901 0.04960 0.08478 0.12177 Alpha virt. eigenvalues -- 0.12657 0.13311 0.14020 0.14759 0.14882 Alpha virt. eigenvalues -- 0.15402 0.15647 0.16541 0.18410 0.18685 Alpha virt. eigenvalues -- 0.18773 0.18952 0.20001 0.20109 0.20814 Alpha virt. eigenvalues -- 0.21804 0.22254 0.22302 0.22812 0.23122 Alpha virt. eigenvalues -- 0.23402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258185 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129119 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124974 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258646 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864613 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854850 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.865379 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851344 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.175254 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166436 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856479 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857095 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.908107 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866613 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.883987 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866525 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.741733 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.490702 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.506846 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.878132 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.884074 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.855813 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.855093 Mulliken charges: 1 1 C -0.258185 2 C -0.129119 3 C -0.124974 4 C -0.258646 5 H 0.135387 6 H 0.145150 7 H 0.134621 8 H 0.148656 9 C -0.175254 10 C -0.166436 11 H 0.143521 12 H 0.142905 13 C 0.091893 14 H 0.133387 15 C 0.116013 16 H 0.133475 17 C 0.258267 18 O -0.490702 19 O -0.506846 20 H 0.121868 21 H 0.115926 22 H 0.144187 23 H 0.144907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022353 2 C 0.013786 3 C 0.018547 4 C 0.024631 9 C -0.030348 10 C -0.022250 13 C 0.225280 15 C 0.249488 17 C 0.496061 18 O -0.490702 19 O -0.506846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1396 Y= -0.4712 Z= 0.3958 Tot= 1.2951 N-N= 3.824262885500D+02 E-N=-6.897094454327D+02 KE=-3.714294192674D+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 -0.009370243 -0.017751674 -0.003588428 2 6 0.022066398 -0.014252282 -0.017631302 3 6 -0.000244643 0.020402786 -0.024196377 4 6 -0.019071515 -0.002682291 -0.006476196 5 1 -0.000131812 0.002407597 0.006548209 6 1 0.002644581 0.001359932 -0.005564521 7 1 0.001078722 0.000524863 0.006913083 8 1 0.003225722 0.000777835 -0.005036241 9 6 -0.084009425 0.117538451 -0.006970549 10 6 0.071568446 -0.121004568 0.034093756 11 1 0.000853419 -0.001896664 0.001629444 12 1 -0.001543629 0.001774809 0.000779561 13 6 -0.030246259 0.015036758 0.045478497 14 1 -0.009216683 -0.000891963 0.008584676 15 6 -0.004754668 -0.014347964 0.040964220 16 1 -0.005857802 -0.006719625 0.010511177 17 6 0.046209775 0.039357367 -0.076146034 18 8 -0.038335885 0.061988963 -0.015420568 19 8 0.055323690 -0.093018990 0.014251323 20 1 0.010680740 0.012909006 -0.000806298 21 1 -0.004276612 0.001505354 -0.015661458 22 1 -0.001153186 -0.004650455 0.004363890 23 1 -0.005439131 0.001632756 0.003380137 ------------------------------------------------------------------- Cartesian Forces: Max 0.121004568 RMS 0.033603315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119439855 RMS 0.016769348 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 --- 0.00244 0.00419 0.00430 0.00441 0.00684 Eigenvalues --- 0.01332 0.02094 0.02917 0.03177 0.03543 Eigenvalues --- 0.04392 0.04599 0.04651 0.04857 0.05004 Eigenvalues --- 0.05165 0.05189 0.05419 0.06354 0.06639 Eigenvalues --- 0.07225 0.07772 0.07900 0.07900 0.08211 Eigenvalues --- 0.08438 0.09091 0.09623 0.09865 0.10241 Eigenvalues --- 0.11089 0.11508 0.12331 0.15951 0.16000 Eigenvalues --- 0.16000 0.17211 0.18811 0.21441 0.25052 Eigenvalues --- 0.25766 0.26085 0.27242 0.27591 0.27652 Eigenvalues --- 0.28088 0.28515 0.29656 0.29774 0.29835 Eigenvalues --- 0.29954 0.31461 0.31462 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.22902534D-01 EMin= 2.43860018D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.03491719 RMS(Int)= 0.00026688 Iteration 2 RMS(Cart)= 0.00031473 RMS(Int)= 0.00015288 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.01059 0.00000 0.01543 0.01538 2.89954 R2 2.87795 0.00095 0.00000 0.00746 0.00732 2.88528 R3 2.11616 -0.00661 0.00000 -0.00793 -0.00793 2.10823 R4 2.11615 -0.00602 0.00000 -0.00722 -0.00722 2.10893 R5 2.88417 -0.00937 0.00000 -0.01555 -0.01543 2.86873 R6 2.11840 -0.00219 0.00000 -0.00264 -0.00264 2.11576 R7 2.88414 0.00891 0.00000 0.01264 0.01258 2.89672 R8 2.88416 0.01037 0.00000 0.01510 0.01505 2.89921 R9 2.88416 -0.00907 0.00000 -0.01500 -0.01488 2.86928 R10 2.11842 -0.00227 0.00000 -0.00273 -0.00273 2.11569 R11 2.88415 0.00922 0.00000 0.01321 0.01316 2.89731 R12 2.11615 -0.00663 0.00000 -0.00796 -0.00796 2.10819 R13 2.11615 -0.00576 0.00000 -0.00691 -0.00691 2.10924 R14 2.87795 -0.11944 0.00000 -0.15925 -0.15893 2.71902 R15 2.02201 -0.00657 0.00000 -0.00698 -0.00698 2.01503 R16 2.02201 -0.00644 0.00000 -0.00685 -0.00685 2.01516 R17 2.11617 -0.00579 0.00000 -0.00695 -0.00695 2.10922 R18 2.87796 -0.01394 0.00000 -0.01122 -0.01194 2.86602 R19 2.91018 -0.07111 0.00000 -0.08988 -0.09003 2.82015 R20 2.11616 -0.00574 0.00000 -0.00689 -0.00689 2.10928 R21 2.91018 -0.06320 0.00000 -0.08228 -0.08249 2.82768 R22 2.91018 -0.06663 0.00000 -0.08797 -0.08757 2.82260 R23 3.25345 -0.09694 0.00000 -0.17478 -0.17431 3.07914 R24 2.02201 0.00382 0.00000 0.00406 0.00406 2.02607 R25 2.02201 0.00413 0.00000 0.00439 0.00439 2.02640 A1 1.91767 -0.00804 0.00000 -0.00883 -0.00884 1.90883 A2 1.91065 0.00302 0.00000 0.00292 0.00291 1.91356 A3 1.91068 0.00163 0.00000 0.00162 0.00164 1.91233 A4 1.92433 -0.00077 0.00000 -0.00104 -0.00104 1.92328 A5 1.92432 0.00669 0.00000 0.00914 0.00915 1.93347 A6 1.87569 -0.00234 0.00000 -0.00362 -0.00363 1.87206 A7 1.90352 -0.00607 0.00000 -0.00800 -0.00799 1.89553 A8 1.91765 -0.00681 0.00000 -0.00687 -0.00696 1.91069 A9 1.90361 0.01608 0.00000 0.01580 0.01589 1.91950 A10 1.91767 0.01299 0.00000 0.01959 0.01972 1.93739 A11 1.90352 -0.01385 0.00000 -0.02037 -0.02044 1.88309 A12 1.91767 -0.00238 0.00000 -0.00033 -0.00030 1.91738 A13 1.90353 -0.00623 0.00000 -0.00836 -0.00835 1.89518 A14 1.91767 -0.00675 0.00000 -0.00673 -0.00681 1.91086 A15 1.90355 0.01612 0.00000 0.01577 0.01586 1.91941 A16 1.91768 0.01303 0.00000 0.01958 0.01970 1.93739 A17 1.90358 -0.01357 0.00000 -0.01928 -0.01934 1.88424 A18 1.91763 -0.00266 0.00000 -0.00115 -0.00112 1.91652 A19 1.91766 -0.00788 0.00000 -0.00867 -0.00868 1.90898 A20 1.92433 -0.00091 0.00000 -0.00127 -0.00127 1.92306 A21 1.92433 0.00680 0.00000 0.00946 0.00946 1.93379 A22 1.91069 0.00307 0.00000 0.00309 0.00307 1.91377 A23 1.91065 0.00134 0.00000 0.00096 0.00098 1.91164 A24 1.87568 -0.00224 0.00000 -0.00339 -0.00339 1.87229 A25 1.91766 0.01665 0.00000 0.02562 0.02570 1.94336 A26 2.18276 -0.00828 0.00000 -0.01272 -0.01276 2.17001 A27 2.18276 -0.00838 0.00000 -0.01291 -0.01295 2.16981 A28 1.91767 0.01675 0.00000 0.02599 0.02608 1.94375 A29 2.18276 -0.00819 0.00000 -0.01265 -0.01269 2.17007 A30 2.18276 -0.00856 0.00000 -0.01335 -0.01339 2.16937 A31 1.91065 0.00279 0.00000 0.00927 0.00919 1.91984 A32 1.91766 -0.00543 0.00000 -0.00611 -0.00605 1.91160 A33 1.91069 0.00901 0.00000 0.01165 0.01188 1.92258 A34 1.92434 0.00112 0.00000 0.00420 0.00421 1.92854 A35 1.87565 -0.00231 0.00000 -0.00645 -0.00641 1.86923 A36 1.92436 -0.00495 0.00000 -0.01227 -0.01263 1.91173 A37 1.91767 -0.00464 0.00000 -0.00391 -0.00384 1.91382 A38 1.91068 0.00269 0.00000 0.00948 0.00938 1.92006 A39 1.91069 0.00923 0.00000 0.01258 0.01285 1.92354 A40 1.92436 0.00165 0.00000 0.00611 0.00610 1.93046 A41 1.92433 -0.00602 0.00000 -0.01689 -0.01729 1.90704 A42 1.87561 -0.00270 0.00000 -0.00714 -0.00712 1.86849 A43 1.83192 0.02139 0.00000 0.03211 0.03294 1.86487 A44 1.92580 -0.00621 0.00000 -0.00968 -0.00969 1.91610 A45 1.92580 -0.00394 0.00000 -0.00461 -0.00460 1.92119 A46 1.92580 -0.01367 0.00000 -0.02666 -0.02682 1.89898 A47 1.92580 -0.01290 0.00000 -0.02458 -0.02475 1.90104 A48 1.92681 0.01506 0.00000 0.03238 0.03225 1.95906 A49 1.91063 -0.01001 0.00000 -0.01208 -0.01220 1.89843 A50 1.82565 -0.00047 0.00000 0.00885 0.00890 1.83455 D1 -1.03920 0.01177 0.00000 0.02120 0.02128 -1.01793 D2 3.14105 0.00379 0.00000 0.00635 0.00632 -3.13582 D3 1.03806 0.00089 0.00000 0.00113 0.00109 1.03914 D4 1.07643 0.00766 0.00000 0.01619 0.01626 1.09269 D5 -1.02650 -0.00032 0.00000 0.00133 0.00130 -1.02520 D6 -3.12949 -0.00322 0.00000 -0.00389 -0.00394 -3.13342 D7 3.12833 0.00754 0.00000 0.01445 0.01452 -3.14034 D8 1.02539 -0.00043 0.00000 -0.00041 -0.00044 1.02496 D9 -1.07759 -0.00334 0.00000 -0.00563 -0.00567 -1.08327 D10 0.00091 -0.00008 0.00000 -0.00022 -0.00022 0.00069 D11 2.10837 -0.00192 0.00000 -0.00278 -0.00276 2.10561 D12 -2.10649 -0.00102 0.00000 -0.00188 -0.00186 -2.10835 D13 -2.10650 0.00183 0.00000 0.00251 0.00249 -2.10400 D14 0.00096 -0.00001 0.00000 -0.00005 -0.00005 0.00091 D15 2.06928 0.00089 0.00000 0.00085 0.00086 2.07014 D16 2.10836 0.00105 0.00000 0.00196 0.00193 2.11029 D17 -2.06737 -0.00079 0.00000 -0.00061 -0.00061 -2.06798 D18 0.00095 0.00011 0.00000 0.00030 0.00030 0.00125 D19 1.03812 0.00331 0.00000 -0.00011 -0.00007 1.03805 D20 -2.10347 0.00414 0.00000 0.00223 0.00234 -2.10113 D21 3.14104 -0.00087 0.00000 -0.00150 -0.00157 3.13947 D22 -0.00055 -0.00004 0.00000 0.00084 0.00084 0.00028 D23 -1.03920 -0.00445 0.00000 -0.00257 -0.00282 -1.04201 D24 2.10240 -0.00362 0.00000 -0.00023 -0.00041 2.10199 D25 -1.03907 -0.00255 0.00000 -0.00276 -0.00272 -1.04178 D26 3.12841 -0.00337 0.00000 -0.01389 -0.01385 3.11457 D27 1.07660 -0.00706 0.00000 -0.01812 -0.01841 1.05819 D28 1.03819 -0.00859 0.00000 -0.01513 -0.01521 1.02298 D29 -1.07751 -0.00941 0.00000 -0.02626 -0.02635 -1.10386 D30 -3.12932 -0.01310 0.00000 -0.03048 -0.03091 3.12296 D31 3.14114 -0.00274 0.00000 -0.00397 -0.00394 3.13720 D32 1.02544 -0.00356 0.00000 -0.01510 -0.01507 1.01037 D33 -1.02637 -0.00725 0.00000 -0.01932 -0.01964 -1.04600 D34 1.03811 -0.01181 0.00000 -0.02124 -0.02131 1.01680 D35 -1.07755 -0.00766 0.00000 -0.01615 -0.01622 -1.09377 D36 -3.12944 -0.00752 0.00000 -0.01441 -0.01448 3.13926 D37 3.14108 -0.00383 0.00000 -0.00654 -0.00651 3.13457 D38 1.02541 0.00032 0.00000 -0.00145 -0.00142 1.02400 D39 -1.02647 0.00046 0.00000 0.00029 0.00032 -1.02616 D40 -1.03919 -0.00119 0.00000 -0.00226 -0.00221 -1.04141 D41 3.12833 0.00296 0.00000 0.00283 0.00288 3.13121 D42 1.07644 0.00309 0.00000 0.00457 0.00461 1.08105 D43 -1.03920 -0.00339 0.00000 -0.00010 -0.00014 -1.03934 D44 2.10239 -0.00413 0.00000 -0.00224 -0.00235 2.10005 D45 3.14103 0.00077 0.00000 0.00135 0.00142 -3.14073 D46 -0.00056 0.00004 0.00000 -0.00079 -0.00079 -0.00135 D47 1.03808 0.00449 0.00000 0.00276 0.00299 1.04108 D48 -2.10351 0.00376 0.00000 0.00062 0.00078 -2.10273 D49 -3.12936 0.00285 0.00000 0.01245 0.01241 -3.11695 D50 1.03819 0.00312 0.00000 0.00521 0.00519 1.04338 D51 -1.07751 0.00694 0.00000 0.01685 0.01713 -1.06038 D52 1.07656 0.00889 0.00000 0.02462 0.02471 1.10127 D53 -1.03909 0.00916 0.00000 0.01739 0.01749 -1.02159 D54 3.12840 0.01298 0.00000 0.02902 0.02943 -3.12535 D55 -1.02642 0.00298 0.00000 0.01330 0.01327 -1.01315 D56 3.14112 0.00324 0.00000 0.00607 0.00606 -3.13601 D57 1.02542 0.00706 0.00000 0.01770 0.01800 1.04342 D58 0.00090 0.00009 0.00000 0.00017 0.00017 0.00107 D59 -3.14069 0.00082 0.00000 0.00231 0.00238 -3.13831 D60 -3.14069 -0.00074 0.00000 -0.00217 -0.00224 3.14026 D61 0.00090 -0.00001 0.00000 -0.00003 -0.00003 0.00087 D62 0.00078 -0.00034 0.00000 -0.00145 -0.00145 -0.00067 D63 2.10825 0.00107 0.00000 0.01173 0.01168 2.11993 D64 -2.10668 -0.00497 0.00000 -0.00376 -0.00397 -2.11065 D65 -2.10662 -0.00103 0.00000 -0.01172 -0.01166 -2.11828 D66 0.00085 0.00038 0.00000 0.00146 0.00147 0.00232 D67 2.06910 -0.00567 0.00000 -0.01403 -0.01418 2.05493 D68 2.10826 0.00420 0.00000 0.00124 0.00142 2.10968 D69 -2.06745 0.00561 0.00000 0.01442 0.01455 -2.05291 D70 0.00080 -0.00044 0.00000 -0.00107 -0.00110 -0.00030 D71 2.04296 -0.00379 0.00000 -0.00841 -0.00845 2.03451 D72 -2.16657 0.00321 0.00000 0.00541 0.00545 -2.16112 D73 -0.06869 0.00029 0.00000 -0.00054 -0.00049 -0.06917 D74 -2.03414 0.00324 0.00000 0.00753 0.00755 -2.02660 D75 0.07749 -0.00041 0.00000 0.00006 -0.00004 0.07746 D76 2.17537 -0.00353 0.00000 -0.00666 -0.00671 2.16866 D77 -0.11400 -0.00115 0.00000 -0.00337 -0.00344 -0.11744 D78 -2.18862 0.00596 0.00000 0.01475 0.01467 -2.17395 D79 1.96061 -0.00620 0.00000 -0.01646 -0.01635 1.94426 D80 0.11151 0.00136 0.00000 0.00343 0.00348 0.11499 D81 2.18613 -0.00074 0.00000 -0.00328 -0.00342 2.18271 D82 -1.96310 0.00038 0.00000 0.00309 0.00326 -1.95985 Item Value Threshold Converged? Maximum Force 0.119440 0.000450 NO RMS Force 0.016769 0.000300 NO Maximum Displacement 0.140526 0.001800 NO RMS Displacement 0.035023 0.001200 NO Predicted change in Energy=-5.376372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154941 -1.764232 -0.171647 2 6 0 -0.683991 -1.380167 0.035936 3 6 0 -2.064983 0.727730 -0.317565 4 6 0 -2.983523 -0.499357 -0.383142 5 1 0 -2.245523 -2.436572 -1.057298 6 1 0 -2.521291 -2.333828 0.715368 7 1 0 -3.492781 -0.534193 -1.375120 8 1 0 -3.779008 -0.411966 0.394921 9 6 0 -0.209199 -0.606069 -1.180565 10 6 0 -0.990585 0.585376 -1.380966 11 1 0 -2.669649 1.655912 -0.479755 12 1 0 -0.073729 -2.306899 0.185209 13 6 0 -1.372329 0.791024 1.048779 14 1 0 -0.723654 1.697503 1.106279 15 6 0 -0.549045 -0.465324 1.258458 16 1 0 0.524047 -0.208308 1.426613 17 6 0 -2.223682 -0.449370 3.020240 18 8 0 -1.029201 -1.170833 2.487587 19 8 0 -2.388419 0.908917 2.135427 20 1 0 -2.056591 -0.176985 4.043660 21 1 0 -3.102198 -1.052154 2.898818 22 1 0 -0.835926 1.278659 -2.176328 23 1 0 0.598582 -0.907858 -1.807800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534370 0.000000 3 C 2.497850 2.544667 0.000000 4 C 1.526822 2.497859 1.534197 0.000000 5 H 1.115627 2.179343 3.254628 2.179892 0.000000 6 H 1.115997 2.178709 3.263174 2.187617 1.796929 7 H 2.179715 3.255157 2.179330 1.115606 2.296890 8 H 2.187971 3.262732 2.178170 1.116162 2.925670 9 C 2.478945 1.518068 2.442892 2.888624 2.740903 10 C 2.887704 2.442329 1.518360 2.478730 3.288130 11 H 3.472353 3.664226 1.119575 2.180146 4.154739 12 H 2.180201 1.119613 3.664266 3.472338 2.505460 13 C 2.937899 2.492736 1.533189 2.512255 3.951633 14 H 3.957940 3.258721 2.183336 3.485911 4.907925 15 C 2.512223 1.532876 2.491042 2.936442 3.482324 16 H 3.486016 2.183253 3.259048 3.957647 4.336530 17 C 3.452786 3.484696 3.542836 3.487530 4.536052 18 O 2.948040 2.484670 3.542070 3.537137 3.955723 19 O 3.538761 3.542999 2.480848 2.946282 4.626685 20 H 4.505312 4.403809 4.454083 4.534281 5.582222 21 H 3.291217 3.761836 3.819544 3.330304 4.278009 22 H 3.875271 3.462159 2.295453 3.314970 4.128211 23 H 3.315458 2.295088 3.462734 3.876597 3.314989 6 7 8 9 10 6 H 0.000000 7 H 2.924486 0.000000 8 H 2.319071 1.797195 0.000000 9 C 3.453330 3.290126 3.906837 0.000000 10 C 3.906332 2.741250 3.453081 1.438842 0.000000 11 H 4.167536 2.505151 2.504367 3.414895 2.185746 12 H 2.504467 4.155361 4.166995 2.185524 3.414496 13 C 3.346039 3.482499 2.768902 2.876581 2.468133 14 H 4.431246 4.336573 3.780354 3.286452 2.737603 15 C 2.770561 3.950449 3.343831 2.466605 2.874976 16 H 3.781241 4.908239 4.429689 2.737379 3.287331 17 C 2.992020 4.575696 3.051678 4.661487 4.686346 18 O 2.592229 4.625477 3.537876 3.800882 4.248701 19 O 3.542544 3.952989 2.589948 4.247351 3.797847 20 H 3.993174 5.617242 4.041686 5.557832 5.580693 21 H 2.597613 4.322890 2.671593 5.020936 5.045489 22 H 4.924675 3.314701 4.258083 2.221830 1.066377 23 H 4.258331 4.131112 4.925565 1.066307 2.222023 11 12 13 14 15 11 H 0.000000 12 H 4.783811 0.000000 13 C 2.183457 3.468320 0.000000 14 H 2.510803 4.160049 1.116150 0.000000 15 C 3.466696 2.183847 1.516631 2.175193 0.000000 16 H 4.160438 2.510479 2.176618 2.300323 1.116181 17 C 4.108657 4.013740 2.479927 3.243824 2.430749 18 O 4.414371 2.739437 2.456988 3.198237 1.496346 19 O 2.734277 4.416176 1.492361 2.110084 2.457825 20 H 4.919007 4.832796 3.220958 3.730768 3.180123 21 H 4.351490 4.255547 3.132474 4.053551 3.090912 22 H 2.526504 4.360507 3.305575 3.311124 3.862839 23 H 4.360958 2.526144 3.864031 4.126508 3.303759 16 17 18 19 20 16 H 0.000000 17 C 3.185557 0.000000 18 O 2.112983 1.493658 0.000000 19 O 3.198916 1.629410 2.509352 0.000000 20 H 3.675542 1.072148 2.112967 2.220506 0.000000 21 H 4.003637 1.072325 2.116722 2.222171 1.780415 22 H 4.128169 5.649448 5.271571 4.597627 6.503627 23 H 3.310038 5.611181 4.600998 5.269903 6.467124 21 22 23 21 H 0.000000 22 H 6.027087 0.000000 23 H 5.989060 2.640924 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705132 -0.783761 1.414069 2 6 0 -0.778726 -1.277434 -0.036849 3 6 0 -0.820285 1.266726 -0.007726 4 6 0 -0.729474 0.742770 1.431365 5 1 0 -1.568683 -1.189309 1.992372 6 1 0 0.225434 -1.170363 1.893687 7 1 0 -1.604823 1.107140 2.019220 8 1 0 0.189093 1.148288 1.918814 9 6 0 -2.049743 -0.738306 -0.668028 10 6 0 -2.073657 0.700234 -0.650812 11 1 0 -0.845655 2.385960 0.003267 12 1 0 -0.767082 -2.396894 -0.051277 13 6 0 0.387394 0.782351 -0.818628 14 1 0 0.334967 1.184342 -1.858553 15 6 0 0.411133 -0.733995 -0.835984 16 1 0 0.373424 -1.115516 -1.884259 17 6 0 2.463286 -0.035630 0.263785 18 8 0 1.696823 -1.214496 -0.240022 19 8 0 1.651860 1.294313 -0.213514 20 1 0 3.439920 -0.021836 -0.178366 21 1 0 2.502948 -0.052930 1.335236 22 1 0 -2.871157 1.292606 -1.038433 23 1 0 -2.826628 -1.347747 -1.070572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9665188 1.1439813 1.0316375 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 385.2806791842 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products\EXO_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.001045 0.009178 0.002732 Ang= 1.10 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) = -0.731071284707E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9980 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 -0.005994310 -0.012587191 -0.001349094 2 6 0.017331345 -0.018244517 -0.010728438 3 6 -0.006974689 0.019581299 -0.017886760 4 6 -0.013530060 -0.001057290 -0.003459422 5 1 0.000280254 0.001509352 0.005124543 6 1 0.002075436 0.001594339 -0.004244249 7 1 0.000669609 0.000875748 0.005265026 8 1 0.002994987 0.000389912 -0.003811527 9 6 -0.056995649 0.081103247 -0.006050129 10 6 0.050199416 -0.082836838 0.021444493 11 1 0.001321078 -0.001656946 0.001182254 12 1 -0.001087735 0.002040737 0.000452035 13 6 -0.022921714 0.017612647 0.027341684 14 1 -0.006913013 0.001241777 0.005808874 15 6 0.003314728 -0.015970559 0.026635667 16 1 -0.002773763 -0.005981285 0.007788529 17 6 0.026629091 0.036855288 -0.056062386 18 8 -0.025606580 0.042951015 -0.010174833 19 8 0.038236410 -0.074658973 0.019061918 20 1 0.007676513 0.009365027 0.002425695 21 1 -0.005425257 -0.000777611 -0.010681333 22 1 -0.002321876 0.001034017 0.000658367 23 1 -0.000184220 -0.002383196 0.001259086 ------------------------------------------------------------------- Cartesian Forces: Max 0.082836838 RMS 0.024072752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074829438 RMS 0.011120045 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= -5.47D-02 DEPred=-5.38D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4460D-01 Trust test= 1.02D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00419 0.00430 0.00441 0.00687 Eigenvalues --- 0.01251 0.02109 0.02932 0.03175 0.03553 Eigenvalues --- 0.04382 0.04574 0.04604 0.04901 0.05029 Eigenvalues --- 0.05196 0.05220 0.05446 0.06362 0.06598 Eigenvalues --- 0.07234 0.07719 0.07828 0.07833 0.08158 Eigenvalues --- 0.08430 0.09007 0.09635 0.09813 0.10246 Eigenvalues --- 0.11299 0.11685 0.12163 0.14063 0.15998 Eigenvalues --- 0.16047 0.16292 0.18859 0.21466 0.24785 Eigenvalues --- 0.25702 0.26639 0.27187 0.27529 0.27599 Eigenvalues --- 0.27977 0.28164 0.29543 0.29765 0.29820 Eigenvalues --- 0.31432 0.31461 0.31529 0.31566 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.34187 0.37209 Eigenvalues --- 0.37230 0.37230 0.39117 RFO step: Lambda=-1.06096197D-02 EMin= 2.44241408D-03 Quartic linear search produced a step of 1.33292. Iteration 1 RMS(Cart)= 0.03659302 RMS(Int)= 0.01374317 Iteration 2 RMS(Cart)= 0.01716530 RMS(Int)= 0.00066953 Iteration 3 RMS(Cart)= 0.00012641 RMS(Int)= 0.00066475 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00066475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89954 0.00704 0.02050 0.00232 0.02270 2.92224 R2 2.88528 0.00336 0.00976 0.01760 0.02696 2.91224 R3 2.10823 -0.00500 -0.01056 -0.00653 -0.01710 2.09113 R4 2.10893 -0.00487 -0.00962 -0.00817 -0.01780 2.09113 R5 2.86873 -0.00039 -0.02057 0.03999 0.01977 2.88850 R6 2.11576 -0.00222 -0.00352 -0.00617 -0.00969 2.10607 R7 2.89672 0.00777 0.01677 0.01861 0.03523 2.93194 R8 2.89921 0.00694 0.02006 0.00282 0.02273 2.92194 R9 2.86928 -0.00029 -0.01983 0.03904 0.01959 2.88888 R10 2.11569 -0.00226 -0.00363 -0.00612 -0.00975 2.10594 R11 2.89731 0.00829 0.01753 0.02107 0.03841 2.93572 R12 2.10819 -0.00501 -0.01061 -0.00651 -0.01712 2.09107 R13 2.10924 -0.00476 -0.00922 -0.00853 -0.01775 2.09149 R14 2.71902 -0.07255 -0.21184 0.00926 -0.20168 2.51733 R15 2.01503 -0.00021 -0.00930 0.02291 0.01360 2.02863 R16 2.01516 -0.00016 -0.00913 0.02275 0.01362 2.02878 R17 2.10922 -0.00271 -0.00926 0.00616 -0.00311 2.10611 R18 2.86602 -0.00161 -0.01592 0.06600 0.04706 2.91308 R19 2.82015 -0.04341 -0.12000 0.01053 -0.10991 2.71024 R20 2.10928 -0.00287 -0.00918 0.00479 -0.00439 2.10489 R21 2.82768 -0.03997 -0.10996 -0.00136 -0.11227 2.71541 R22 2.82260 -0.04004 -0.11673 0.00542 -0.10943 2.71317 R23 3.07914 -0.07483 -0.23235 -0.14901 -0.37911 2.70003 R24 2.02607 0.00589 0.00541 0.02161 0.02702 2.05309 R25 2.02640 0.00609 0.00586 0.02167 0.02752 2.05392 A1 1.90883 -0.00389 -0.01179 0.01552 0.00379 1.91261 A2 1.91356 0.00131 0.00387 -0.00716 -0.00333 1.91023 A3 1.91233 0.00064 0.00219 -0.00602 -0.00386 1.90847 A4 1.92328 -0.00063 -0.00139 0.00217 0.00092 1.92421 A5 1.93347 0.00400 0.01220 -0.00300 0.00904 1.94251 A6 1.87206 -0.00136 -0.00484 -0.00209 -0.00695 1.86512 A7 1.89553 -0.00435 -0.01065 -0.00683 -0.01786 1.87768 A8 1.91069 -0.00389 -0.00928 0.00661 -0.00287 1.90782 A9 1.91950 0.00929 0.02119 -0.02112 -0.00017 1.91933 A10 1.93739 0.00938 0.02629 0.02259 0.04943 1.98683 A11 1.88309 -0.00907 -0.02724 -0.00549 -0.03326 1.84982 A12 1.91738 -0.00127 -0.00039 0.00357 0.00352 1.92090 A13 1.89518 -0.00443 -0.01113 -0.00637 -0.01788 1.87730 A14 1.91086 -0.00381 -0.00908 0.00697 -0.00227 1.90859 A15 1.91941 0.00926 0.02114 -0.02176 -0.00088 1.91852 A16 1.93739 0.00934 0.02626 0.02137 0.04815 1.98553 A17 1.88424 -0.00882 -0.02578 -0.00484 -0.03107 1.85317 A18 1.91652 -0.00145 -0.00149 0.00394 0.00278 1.91930 A19 1.90898 -0.00384 -0.01157 0.01542 0.00386 1.91283 A20 1.92306 -0.00070 -0.00169 0.00236 0.00084 1.92390 A21 1.93379 0.00408 0.01261 -0.00367 0.00878 1.94257 A22 1.91377 0.00137 0.00410 -0.00670 -0.00265 1.91111 A23 1.91164 0.00048 0.00131 -0.00545 -0.00414 1.90750 A24 1.87229 -0.00130 -0.00452 -0.00252 -0.00706 1.86523 A25 1.94336 0.01111 0.03426 0.01230 0.04671 1.99007 A26 2.17001 -0.00819 -0.01700 -0.04251 -0.05959 2.11042 A27 2.16981 -0.00291 -0.01726 0.03020 0.01285 2.18266 A28 1.94375 0.01122 0.03476 0.01235 0.04728 1.99102 A29 2.17007 -0.00819 -0.01692 -0.04289 -0.05991 2.11016 A30 2.16937 -0.00303 -0.01785 0.03053 0.01258 2.18195 A31 1.91984 0.00098 0.01225 -0.01610 -0.00438 1.91545 A32 1.91160 -0.00346 -0.00807 0.00349 -0.00398 1.90762 A33 1.92258 0.00823 0.01584 0.01652 0.03298 1.95555 A34 1.92854 0.00201 0.00561 0.01727 0.02291 1.95145 A35 1.86923 -0.00119 -0.00855 0.00862 0.00069 1.86992 A36 1.91173 -0.00644 -0.01683 -0.02973 -0.04803 1.86370 A37 1.91382 -0.00273 -0.00512 0.00553 0.00084 1.91467 A38 1.92006 0.00091 0.01250 -0.01362 -0.00192 1.91815 A39 1.92354 0.00863 0.01713 0.01826 0.03664 1.96018 A40 1.93046 0.00250 0.00814 0.01935 0.02769 1.95816 A41 1.90704 -0.00781 -0.02305 -0.04015 -0.06504 1.84200 A42 1.86849 -0.00142 -0.00949 0.01062 0.00140 1.86989 A43 1.86487 0.01458 0.04391 0.00062 0.04786 1.91272 A44 1.91610 -0.00412 -0.01292 -0.00311 -0.01626 1.89984 A45 1.92119 -0.00237 -0.00614 0.00422 -0.00206 1.91913 A46 1.89898 -0.00933 -0.03575 -0.00085 -0.03722 1.86175 A47 1.90104 -0.00854 -0.03299 0.00701 -0.02676 1.87429 A48 1.95906 0.00991 0.04298 -0.00746 0.03511 1.99416 A49 1.89843 -0.00468 -0.01627 0.02042 0.00350 1.90193 A50 1.83455 0.00430 0.01187 0.04653 0.05887 1.89343 D1 -1.01793 0.00857 0.02836 0.02132 0.04962 -0.96831 D2 -3.13582 0.00217 0.00843 -0.00612 0.00203 -3.13379 D3 1.03914 0.00036 0.00145 -0.00145 -0.00040 1.03874 D4 1.09269 0.00619 0.02167 0.02925 0.05104 1.14373 D5 -1.02520 -0.00022 0.00174 0.00182 0.00345 -1.02175 D6 -3.13342 -0.00203 -0.00525 0.00649 0.00102 -3.13240 D7 -3.14034 0.00569 0.01935 0.01899 0.03848 -3.10185 D8 1.02496 -0.00072 -0.00058 -0.00844 -0.00911 1.01585 D9 -1.08327 -0.00252 -0.00756 -0.00377 -0.01154 -1.09480 D10 0.00069 -0.00007 -0.00029 -0.00134 -0.00163 -0.00093 D11 2.10561 -0.00125 -0.00368 0.00164 -0.00193 2.10368 D12 -2.10835 -0.00075 -0.00247 -0.00228 -0.00465 -2.11300 D13 -2.10400 0.00117 0.00332 -0.00371 -0.00050 -2.10450 D14 0.00091 -0.00001 -0.00007 -0.00073 -0.00080 0.00011 D15 2.07014 0.00049 0.00114 -0.00465 -0.00352 2.06662 D16 2.11029 0.00075 0.00258 -0.00062 0.00187 2.11216 D17 -2.06798 -0.00044 -0.00081 0.00237 0.00157 -2.06641 D18 0.00125 0.00006 0.00040 -0.00156 -0.00115 0.00010 D19 1.03805 0.00071 -0.00009 -0.02108 -0.02103 1.01702 D20 -2.10113 0.00177 0.00312 -0.01821 -0.01479 -2.11592 D21 3.13947 -0.00112 -0.00209 -0.00340 -0.00569 3.13378 D22 0.00028 -0.00006 0.00112 -0.00052 0.00055 0.00084 D23 -1.04201 -0.00281 -0.00375 0.01104 0.00633 -1.03568 D24 2.10199 -0.00175 -0.00055 0.01392 0.01258 2.11456 D25 -1.04178 -0.00061 -0.00362 0.01041 0.00701 -1.03478 D26 3.11457 -0.00254 -0.01846 -0.00847 -0.02696 3.08761 D27 1.05819 -0.00659 -0.02454 -0.02427 -0.05034 1.00785 D28 1.02298 -0.00596 -0.02028 -0.01291 -0.03309 0.98989 D29 -1.10386 -0.00788 -0.03512 -0.03179 -0.06705 -1.17091 D30 3.12296 -0.01193 -0.04120 -0.04760 -0.09044 3.03252 D31 3.13720 -0.00088 -0.00525 0.01335 0.00843 -3.13755 D32 1.01037 -0.00281 -0.02009 -0.00554 -0.02553 0.98484 D33 -1.04600 -0.00685 -0.02617 -0.02134 -0.04892 -1.09493 D34 1.01680 -0.00857 -0.02840 -0.01962 -0.04792 0.96888 D35 -1.09377 -0.00616 -0.02161 -0.02801 -0.04972 -1.14348 D36 3.13926 -0.00566 -0.01930 -0.01784 -0.03725 3.10202 D37 3.13457 -0.00221 -0.00868 0.00683 -0.00156 3.13301 D38 1.02400 0.00020 -0.00189 -0.00156 -0.00335 1.02065 D39 -1.02616 0.00070 0.00042 0.00861 0.00912 -1.01704 D40 -1.04141 -0.00060 -0.00295 0.00246 -0.00011 -1.04151 D41 3.13121 0.00181 0.00383 -0.00594 -0.00190 3.12931 D42 1.08105 0.00231 0.00615 0.00424 0.01057 1.09162 D43 -1.03934 -0.00075 -0.00018 0.02398 0.02366 -1.01567 D44 2.10005 -0.00176 -0.00313 0.01852 0.01512 2.11517 D45 -3.14073 0.00106 0.00189 0.00631 0.00841 -3.13232 D46 -0.00135 0.00005 -0.00105 0.00085 -0.00013 -0.00148 D47 1.04108 0.00283 0.00399 -0.00830 -0.00347 1.03761 D48 -2.10273 0.00182 0.00104 -0.01376 -0.01201 -2.11474 D49 -3.11695 0.00212 0.01654 0.00674 0.02326 -3.09369 D50 1.04338 0.00123 0.00692 -0.00665 0.00018 1.04356 D51 -1.06038 0.00624 0.02283 0.01752 0.04175 -1.01863 D52 1.10127 0.00742 0.03293 0.02952 0.06258 1.16385 D53 -1.02159 0.00653 0.02332 0.01613 0.03950 -0.98209 D54 -3.12535 0.01153 0.03923 0.04031 0.08107 -3.04428 D55 -1.01315 0.00234 0.01769 0.00411 0.02166 -0.99149 D56 -3.13601 0.00146 0.00807 -0.00928 -0.00142 -3.13742 D57 1.04342 0.00646 0.02399 0.01489 0.04015 1.08357 D58 0.00107 0.00003 0.00022 -0.00221 -0.00207 -0.00100 D59 -3.13831 0.00105 0.00317 0.00336 0.00699 -3.13132 D60 3.14026 -0.00104 -0.00299 -0.00521 -0.00873 3.13153 D61 0.00087 -0.00002 -0.00004 0.00036 0.00033 0.00120 D62 -0.00067 -0.00036 -0.00193 -0.00282 -0.00479 -0.00545 D63 2.11993 0.00060 0.01557 -0.00364 0.01182 2.13175 D64 -2.11065 -0.00440 -0.00529 -0.00361 -0.01022 -2.12087 D65 -2.11828 -0.00061 -0.01554 0.00386 -0.01153 -2.12981 D66 0.00232 0.00036 0.00196 0.00305 0.00507 0.00739 D67 2.05493 -0.00464 -0.01890 0.00307 -0.01696 2.03796 D68 2.10968 0.00357 0.00189 0.00110 0.00366 2.11334 D69 -2.05291 0.00453 0.01939 0.00028 0.02026 -2.03265 D70 -0.00030 -0.00046 -0.00147 0.00031 -0.00178 -0.00208 D71 2.03451 -0.00311 -0.01126 -0.01625 -0.02810 2.00641 D72 -2.16112 0.00198 0.00727 -0.02121 -0.01393 -2.17504 D73 -0.06917 0.00010 -0.00065 -0.01206 -0.01252 -0.08170 D74 -2.02660 0.00261 0.01006 0.01584 0.02594 -2.00065 D75 0.07746 -0.00033 -0.00005 0.00859 0.00745 0.08491 D76 2.16866 -0.00249 -0.00894 0.01563 0.00607 2.17473 D77 -0.11744 -0.00107 -0.00458 -0.01787 -0.02279 -0.14023 D78 -2.17395 0.00395 0.01955 -0.01555 0.00366 -2.17029 D79 1.94426 -0.00414 -0.02179 -0.00687 -0.02811 1.91616 D80 0.11499 0.00111 0.00464 0.01789 0.02296 0.13795 D81 2.18271 -0.00065 -0.00455 0.01411 0.00924 2.19196 D82 -1.95985 0.00035 0.00434 0.00879 0.01363 -1.94622 Item Value Threshold Converged? Maximum Force 0.074829 0.000450 NO RMS Force 0.011120 0.000300 NO Maximum Displacement 0.228812 0.001800 NO RMS Displacement 0.049378 0.001200 NO Predicted change in Energy=-4.917031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158547 -1.790878 -0.179389 2 6 0 -0.675594 -1.406462 0.031257 3 6 0 -2.083408 0.727926 -0.298559 4 6 0 -2.999846 -0.514952 -0.377330 5 1 0 -2.246430 -2.448766 -1.064815 6 1 0 -2.513039 -2.375035 0.691019 7 1 0 -3.505825 -0.539011 -1.361124 8 1 0 -3.793262 -0.433452 0.389996 9 6 0 -0.245114 -0.555205 -1.163083 10 6 0 -0.972215 0.547979 -1.332910 11 1 0 -2.694244 1.647461 -0.451063 12 1 0 -0.070337 -2.332554 0.165772 13 6 0 -1.381304 0.781046 1.086232 14 1 0 -0.760404 1.703753 1.158480 15 6 0 -0.536712 -0.494116 1.278471 16 1 0 0.537484 -0.263624 1.461924 17 6 0 -2.188743 -0.380288 2.929366 18 8 0 -1.045475 -1.116929 2.469287 19 8 0 -2.323856 0.820224 2.166502 20 1 0 -2.020342 -0.077865 3.959196 21 1 0 -3.092367 -0.964927 2.777736 22 1 0 -0.829176 1.265130 -2.118926 23 1 0 0.571134 -0.858453 -1.790931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546381 0.000000 3 C 2.522741 2.578048 0.000000 4 C 1.541088 2.522673 1.546225 0.000000 5 H 1.106579 2.180664 3.271865 2.186300 0.000000 6 H 1.106578 2.179363 3.285151 2.199605 1.777489 7 H 2.186053 3.271300 2.181157 1.106546 2.306738 8 H 2.199796 3.285620 2.178649 1.106771 2.927568 9 C 2.481081 1.528528 2.402739 2.864887 2.756900 10 C 2.865004 2.401827 1.528729 2.480775 3.267412 11 H 3.490409 3.692428 1.114416 2.185145 4.166090 12 H 2.184758 1.114486 3.692506 3.490081 2.502645 13 C 2.969966 2.529069 1.553517 2.537972 3.975818 14 H 3.994640 3.309270 2.196711 3.506632 4.939102 15 C 2.537183 1.551517 2.524417 2.968020 3.497825 16 H 3.506422 2.196462 3.309312 3.994838 4.348498 17 C 3.413947 3.426614 3.414489 3.407384 4.498378 18 O 2.951038 2.482868 3.484504 3.505021 3.963074 19 O 3.514027 3.497738 2.478479 2.951396 4.597140 20 H 4.481228 4.359154 4.333792 4.467207 5.559944 21 H 3.209175 3.684954 3.653401 3.188335 4.205066 22 H 3.855932 3.432823 2.274955 3.303582 4.112515 23 H 3.304185 2.274865 3.433710 3.855925 3.315872 6 7 8 9 10 6 H 0.000000 7 H 2.927098 0.000000 8 H 2.345066 1.777691 0.000000 9 C 3.448617 3.266760 3.875079 0.000000 10 C 3.874847 2.757086 3.448176 1.332116 0.000000 11 H 4.185411 2.503505 2.499084 3.370007 2.225286 12 H 2.498896 4.165428 4.185336 2.226066 3.370001 13 C 3.376073 3.499385 2.788780 2.852352 2.464532 14 H 4.463941 4.349222 3.788989 3.279950 2.754578 15 C 2.790847 3.973048 3.376120 2.459663 2.845160 16 H 3.789201 4.939007 4.464665 2.754658 3.278565 17 C 3.015689 4.490903 3.004282 4.533919 4.528644 18 O 2.626560 4.589048 3.512966 3.761678 4.151383 19 O 3.524560 3.960899 2.624277 4.159219 3.761240 20 H 4.025013 5.543025 4.001110 5.442153 5.431081 21 H 2.584263 4.181210 2.544606 4.879013 4.866347 22 H 4.897141 3.315665 4.238594 2.137378 1.073586 23 H 4.239366 4.111979 4.897451 1.073505 2.137700 11 12 13 14 15 11 H 0.000000 12 H 4.806859 0.000000 13 C 2.199491 3.501484 0.000000 14 H 2.516651 4.213484 1.114506 0.000000 15 C 3.497511 2.198968 1.541535 2.212480 0.000000 16 H 4.213767 2.515935 2.216806 2.376377 1.113857 17 C 3.974242 3.992047 2.323316 3.085355 2.338294 18 O 4.346117 2.781155 2.372326 3.123416 1.436934 19 O 2.770046 4.361339 1.434197 2.059396 2.389555 20 H 4.783438 4.824543 3.065946 3.550439 3.092040 21 H 4.172316 4.222017 2.972767 3.896395 3.000139 22 H 2.531091 4.328858 3.288194 3.307342 3.837028 23 H 4.328689 2.532419 3.844221 4.127581 3.283487 16 17 18 19 20 16 H 0.000000 17 C 3.098275 0.000000 18 O 2.061229 1.435748 0.000000 19 O 3.139813 1.428793 2.340619 0.000000 20 H 3.579574 1.086448 2.061516 2.027915 0.000000 21 H 3.924156 1.086890 2.075575 2.037396 1.825367 22 H 4.126419 5.480974 5.174233 4.560361 6.337671 23 H 3.306965 5.488785 4.563955 5.182682 6.355236 21 22 23 21 H 0.000000 22 H 5.837164 0.000000 23 H 5.857072 2.564772 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758615 -0.765373 1.428970 2 6 0 -0.804545 -1.287300 -0.025945 3 6 0 -0.784034 1.290658 -0.032644 4 6 0 -0.747171 0.775667 1.424832 5 1 0 -1.640131 -1.140339 1.982909 6 1 0 0.136458 -1.172592 1.936446 7 1 0 -1.623009 1.166327 1.976861 8 1 0 0.154058 1.172399 1.930138 9 6 0 -2.020505 -0.656885 -0.704485 10 6 0 -2.009371 0.675178 -0.708474 11 1 0 -0.784645 2.405071 -0.030673 12 1 0 -0.820871 -2.401633 -0.017386 13 6 0 0.451438 0.762200 -0.812233 14 1 0 0.448383 1.175164 -1.847402 15 6 0 0.433826 -0.779234 -0.810492 16 1 0 0.428881 -1.201125 -1.841347 17 6 0 2.360262 -0.006563 0.266281 18 8 0 1.670072 -1.177638 -0.195881 19 8 0 1.685421 1.162925 -0.200982 20 1 0 3.354197 0.011062 -0.172072 21 1 0 2.350733 0.025157 1.352667 22 1 0 -2.777615 1.296403 -1.128554 23 1 0 -2.798102 -1.268278 -1.121563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0092349 1.1676590 1.0673507 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 388.6472848187 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products\EXO_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.007712 0.010486 0.007858 Ang= 1.74 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) = -0.110607241810 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 -0.001372727 -0.001069243 -0.000409254 2 6 0.005229079 -0.006616535 -0.003339744 3 6 -0.003185635 0.006774171 -0.005378273 4 6 -0.001559143 -0.000930611 -0.000277321 5 1 -0.000059704 0.000062819 0.001459155 6 1 0.000028129 0.000954065 -0.000647395 7 1 -0.000156965 0.000291599 0.001429525 8 1 0.000957264 -0.000536661 -0.000551046 9 6 0.003100840 -0.011744450 0.008192899 10 6 -0.010639072 0.008928965 0.005022447 11 1 0.003529959 -0.001485440 -0.000756855 12 1 0.000244329 0.003645132 -0.001549959 13 6 0.004015222 0.011130550 -0.012330559 14 1 -0.004450694 0.000248560 0.003763479 15 6 0.008317573 -0.001885669 -0.004617858 16 1 -0.002239007 -0.003109637 0.004295752 17 6 -0.005778973 -0.003022286 0.004139975 18 8 0.001891220 -0.000539171 0.000774413 19 8 0.003580170 0.006128984 -0.005447528 20 1 0.003505670 0.000087350 0.007756836 21 1 -0.004517946 -0.007006430 -0.001281315 22 1 -0.002579622 0.003449596 -0.000650969 23 1 0.002140032 -0.003755657 0.000403594 ------------------------------------------------------------------- Cartesian Forces: Max 0.012330559 RMS 0.004542320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017310106 RMS 0.002638462 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= -3.75D-02 DEPred=-4.92D-02 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 8.4853D-01 1.7187D+00 Trust test= 7.63D-01 RLast= 5.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00417 0.00431 0.00442 0.00685 Eigenvalues --- 0.01109 0.02092 0.02935 0.03181 0.03553 Eigenvalues --- 0.04292 0.04532 0.04603 0.04994 0.05033 Eigenvalues --- 0.05124 0.05166 0.05475 0.06426 0.06541 Eigenvalues --- 0.07358 0.07740 0.07883 0.07890 0.08331 Eigenvalues --- 0.08382 0.08786 0.09564 0.09584 0.10443 Eigenvalues --- 0.11573 0.11983 0.12099 0.15520 0.15992 Eigenvalues --- 0.16227 0.18772 0.19037 0.21362 0.24885 Eigenvalues --- 0.25739 0.26697 0.27144 0.27472 0.27579 Eigenvalues --- 0.28028 0.28310 0.29712 0.29808 0.30423 Eigenvalues --- 0.31378 0.31461 0.31528 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31644 0.35554 0.37230 Eigenvalues --- 0.37230 0.37273 0.45846 RFO step: Lambda=-5.30836201D-03 EMin= 2.48886336D-03 Quartic linear search produced a step of -0.06065. Iteration 1 RMS(Cart)= 0.04006540 RMS(Int)= 0.00085907 Iteration 2 RMS(Cart)= 0.00111331 RMS(Int)= 0.00023912 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00023912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92224 0.00204 -0.00138 0.01022 0.00876 2.93099 R2 2.91224 0.00243 -0.00164 0.01205 0.01027 2.92250 R3 2.09113 -0.00120 0.00104 -0.00525 -0.00421 2.08692 R4 2.09113 -0.00102 0.00108 -0.00468 -0.00360 2.08753 R5 2.88850 -0.00655 -0.00120 -0.02388 -0.02505 2.86345 R6 2.10607 -0.00308 0.00059 -0.00981 -0.00922 2.09686 R7 2.93194 0.00055 -0.00214 0.00546 0.00324 2.93518 R8 2.92194 0.00226 -0.00138 0.01050 0.00910 2.93104 R9 2.88888 -0.00724 -0.00119 -0.02540 -0.02653 2.86235 R10 2.10594 -0.00306 0.00059 -0.00974 -0.00915 2.09679 R11 2.93572 -0.00034 -0.00233 0.00438 0.00217 2.93789 R12 2.09107 -0.00121 0.00104 -0.00527 -0.00423 2.08684 R13 2.09149 -0.00111 0.00108 -0.00490 -0.00382 2.08767 R14 2.51733 0.01731 0.01223 0.01838 0.03071 2.54804 R15 2.02863 0.00245 -0.00083 0.00600 0.00517 2.03381 R16 2.02878 0.00244 -0.00083 0.00598 0.00515 2.03393 R17 2.10611 -0.00203 0.00019 -0.00685 -0.00666 2.09945 R18 2.91308 0.00895 -0.00285 0.03890 0.03622 2.94930 R19 2.71024 0.00221 0.00667 -0.00627 0.00046 2.71070 R20 2.10489 -0.00210 0.00027 -0.00710 -0.00683 2.09805 R21 2.71541 0.00322 0.00681 -0.00395 0.00287 2.71828 R22 2.71317 0.00310 0.00664 -0.01229 -0.00574 2.70743 R23 2.70003 0.01228 0.02299 0.00702 0.02991 2.72994 R24 2.05309 0.00792 -0.00164 0.02136 0.01972 2.07281 R25 2.05392 0.00770 -0.00167 0.02088 0.01922 2.07314 A1 1.91261 0.00130 -0.00023 0.00939 0.00910 1.92172 A2 1.91023 -0.00016 0.00020 0.00256 0.00270 1.91292 A3 1.90847 -0.00044 0.00023 -0.00464 -0.00436 1.90411 A4 1.92421 -0.00029 -0.00006 0.00455 0.00443 1.92864 A5 1.94251 -0.00053 -0.00055 -0.00723 -0.00774 1.93477 A6 1.86512 0.00008 0.00042 -0.00495 -0.00453 1.86059 A7 1.87768 -0.00036 0.00108 -0.00435 -0.00344 1.87423 A8 1.90782 0.00135 0.00017 0.02048 0.02065 1.92847 A9 1.91933 -0.00109 0.00001 -0.01546 -0.01534 1.90400 A10 1.98683 -0.00005 -0.00300 -0.00142 -0.00436 1.98246 A11 1.84982 -0.00032 0.00202 -0.00976 -0.00785 1.84197 A12 1.92090 0.00034 -0.00021 0.00850 0.00824 1.92914 A13 1.87730 -0.00009 0.00108 -0.00425 -0.00343 1.87387 A14 1.90859 0.00116 0.00014 0.02003 0.02015 1.92874 A15 1.91852 -0.00138 0.00005 -0.01484 -0.01459 1.90393 A16 1.98553 0.00006 -0.00292 -0.00017 -0.00301 1.98252 A17 1.85317 -0.00062 0.00188 -0.01234 -0.01051 1.84266 A18 1.91930 0.00072 -0.00017 0.00957 0.00927 1.92857 A19 1.91283 0.00146 -0.00023 0.00964 0.00942 1.92225 A20 1.92390 -0.00007 -0.00005 0.00472 0.00457 1.92848 A21 1.94257 -0.00084 -0.00053 -0.00737 -0.00786 1.93471 A22 1.91111 -0.00049 0.00016 0.00168 0.00178 1.91289 A23 1.90750 -0.00020 0.00025 -0.00374 -0.00348 1.90401 A24 1.86523 0.00009 0.00043 -0.00529 -0.00485 1.86038 A25 1.99007 0.00021 -0.00283 0.01448 0.01166 2.00173 A26 2.11042 -0.00372 0.00361 -0.03012 -0.02658 2.08384 A27 2.18266 0.00351 -0.00078 0.01549 0.01463 2.19729 A28 1.99102 -0.00029 -0.00287 0.01323 0.01043 2.00146 A29 2.11016 -0.00351 0.00363 -0.02964 -0.02607 2.08408 A30 2.18195 0.00379 -0.00076 0.01627 0.01544 2.19738 A31 1.91545 0.00102 0.00027 0.02864 0.02781 1.94326 A32 1.90762 0.00126 0.00024 0.00797 0.00793 1.91555 A33 1.95555 -0.00013 -0.00200 -0.01842 -0.02046 1.93509 A34 1.95145 0.00121 -0.00139 0.03507 0.03265 1.98410 A35 1.86992 -0.00070 -0.00004 -0.02938 -0.02877 1.84115 A36 1.86370 -0.00277 0.00291 -0.02567 -0.02289 1.84081 A37 1.91467 -0.00037 -0.00005 0.00260 0.00267 1.91733 A38 1.91815 0.00150 0.00012 0.02594 0.02519 1.94333 A39 1.96018 -0.00103 -0.00222 -0.02270 -0.02494 1.93524 A40 1.95816 0.00075 -0.00168 0.02989 0.02750 1.98565 A41 1.84200 0.00071 0.00394 -0.00245 0.00132 1.84333 A42 1.86989 -0.00163 -0.00008 -0.03530 -0.03501 1.83488 A43 1.91272 -0.00477 -0.00290 -0.02098 -0.02456 1.88816 A44 1.89984 -0.00192 0.00099 -0.02244 -0.02150 1.87834 A45 1.91913 -0.00167 0.00012 -0.01409 -0.01371 1.90542 A46 1.86175 0.00348 0.00226 0.01250 0.01462 1.87637 A47 1.87429 0.00403 0.00162 0.02450 0.02586 1.90015 A48 1.99416 0.00077 -0.00213 0.02031 0.01770 2.01187 A49 1.90193 0.00323 -0.00021 0.01396 0.01314 1.91507 A50 1.89343 0.00354 -0.00357 0.02510 0.02091 1.91434 D1 -0.96831 0.00072 -0.00301 0.02041 0.01740 -0.95092 D2 -3.13379 0.00018 -0.00012 0.01224 0.01208 -3.12171 D3 1.03874 -0.00042 0.00002 -0.00155 -0.00145 1.03729 D4 1.14373 0.00108 -0.00310 0.03350 0.03040 1.17413 D5 -1.02175 0.00053 -0.00021 0.02532 0.02508 -0.99667 D6 -3.13240 -0.00006 -0.00006 0.01154 0.01155 -3.12085 D7 -3.10185 0.00083 -0.00233 0.02634 0.02400 -3.07786 D8 1.01585 0.00029 0.00055 0.01817 0.01868 1.03453 D9 -1.09480 -0.00030 0.00070 0.00438 0.00515 -1.08965 D10 -0.00093 0.00020 0.00010 0.00085 0.00093 0.00000 D11 2.10368 0.00049 0.00012 0.01207 0.01220 2.11588 D12 -2.11300 0.00002 0.00028 0.00388 0.00416 -2.10884 D13 -2.10450 -0.00025 0.00003 -0.01118 -0.01118 -2.11568 D14 0.00011 0.00004 0.00005 0.00004 0.00009 0.00020 D15 2.06662 -0.00043 0.00021 -0.00816 -0.00796 2.05866 D16 2.11216 0.00017 -0.00011 -0.00338 -0.00352 2.10864 D17 -2.06641 0.00046 -0.00010 0.00784 0.00775 -2.05866 D18 0.00010 -0.00001 0.00007 -0.00036 -0.00030 -0.00020 D19 1.01702 -0.00151 0.00128 -0.01938 -0.01805 0.99897 D20 -2.11592 -0.00104 0.00090 -0.00187 -0.00101 -2.11694 D21 3.13378 -0.00009 0.00035 0.00257 0.00287 3.13665 D22 0.00084 0.00038 -0.00003 0.02007 0.01991 0.02074 D23 -1.03568 0.00009 -0.00038 0.00559 0.00516 -1.03052 D24 2.11456 0.00056 -0.00076 0.02309 0.02219 2.13676 D25 -1.03478 0.00072 -0.00042 0.00115 0.00067 -1.03411 D26 3.08761 -0.00098 0.00163 -0.05569 -0.05434 3.03327 D27 1.00785 0.00073 0.00305 -0.01410 -0.01104 0.99681 D28 0.98989 -0.00042 0.00201 -0.01693 -0.01489 0.97500 D29 -1.17091 -0.00212 0.00407 -0.07377 -0.06990 -1.24080 D30 3.03252 -0.00041 0.00549 -0.03218 -0.02660 3.00592 D31 -3.13755 -0.00048 -0.00051 -0.01981 -0.02033 3.12530 D32 0.98484 -0.00218 0.00155 -0.07665 -0.07534 0.90950 D33 -1.09493 -0.00047 0.00297 -0.03506 -0.03204 -1.12697 D34 0.96888 -0.00063 0.00291 -0.02017 -0.01725 0.95163 D35 -1.14348 -0.00116 0.00302 -0.03309 -0.03005 -1.17354 D36 3.10202 -0.00087 0.00226 -0.02554 -0.02324 3.07878 D37 3.13301 0.00011 0.00009 -0.01069 -0.01058 3.12243 D38 1.02065 -0.00041 0.00020 -0.02361 -0.02338 0.99726 D39 -1.01704 -0.00012 -0.00055 -0.01606 -0.01657 -1.03361 D40 -1.04151 0.00087 0.00001 0.00449 0.00435 -1.03716 D41 3.12931 0.00035 0.00012 -0.00843 -0.00845 3.12086 D42 1.09162 0.00063 -0.00064 -0.00088 -0.00163 1.08999 D43 -1.01567 0.00164 -0.00144 0.01663 0.01515 -1.00052 D44 2.11517 0.00117 -0.00092 0.00364 0.00272 2.11788 D45 -3.13232 0.00019 -0.00051 -0.00559 -0.00600 -3.13832 D46 -0.00148 -0.00028 0.00001 -0.01859 -0.01843 -0.01992 D47 1.03761 -0.00032 0.00021 -0.00894 -0.00855 1.02906 D48 -2.11474 -0.00079 0.00073 -0.02194 -0.02098 -2.13572 D49 -3.09369 0.00129 -0.00141 0.05750 0.05643 -3.03726 D50 1.04356 -0.00170 -0.00001 -0.01002 -0.01001 1.03355 D51 -1.01863 0.00100 -0.00253 0.02800 0.02550 -0.99313 D52 1.16385 0.00242 -0.00380 0.07664 0.07307 1.23691 D53 -0.98209 -0.00057 -0.00240 0.00912 0.00663 -0.97546 D54 -3.04428 0.00213 -0.00492 0.04714 0.04213 -3.00214 D55 -0.99149 0.00231 -0.00131 0.07895 0.07793 -0.91356 D56 -3.13742 -0.00069 0.00009 0.01144 0.01149 -3.12594 D57 1.08357 0.00202 -0.00244 0.04945 0.04700 1.13057 D58 -0.00100 -0.00003 0.00013 0.00196 0.00216 0.00116 D59 -3.13132 0.00051 -0.00042 0.01590 0.01583 -3.11549 D60 3.13153 -0.00057 0.00053 -0.01665 -0.01640 3.11513 D61 0.00120 -0.00002 -0.00002 -0.00270 -0.00273 -0.00153 D62 -0.00545 0.00044 0.00029 0.00524 0.00563 0.00017 D63 2.13175 0.00261 -0.00072 0.06068 0.06027 2.19202 D64 -2.12087 0.00146 0.00062 0.03234 0.03310 -2.08777 D65 -2.12981 -0.00250 0.00070 -0.05951 -0.05918 -2.18899 D66 0.00739 -0.00034 -0.00031 -0.00407 -0.00453 0.00286 D67 2.03796 -0.00149 0.00103 -0.03241 -0.03170 2.00626 D68 2.11334 -0.00064 -0.00022 -0.02763 -0.02777 2.08557 D69 -2.03265 0.00152 -0.00123 0.02781 0.02688 -2.00577 D70 -0.00208 0.00037 0.00011 -0.00053 -0.00030 -0.00237 D71 2.00641 -0.00092 0.00170 -0.05534 -0.05325 1.95316 D72 -2.17504 -0.00020 0.00084 -0.05012 -0.04920 -2.22424 D73 -0.08170 -0.00062 0.00076 -0.03809 -0.03755 -0.11925 D74 -2.00065 0.00087 -0.00157 0.05013 0.04876 -1.95189 D75 0.08491 0.00030 -0.00045 0.03922 0.03929 0.12420 D76 2.17473 0.00072 -0.00037 0.05505 0.05441 2.22914 D77 -0.14023 -0.00015 0.00138 -0.06310 -0.06127 -0.20150 D78 -2.17029 -0.00058 -0.00022 -0.05371 -0.05380 -2.22408 D79 1.91616 0.00091 0.00170 -0.05417 -0.05232 1.86384 D80 0.13795 0.00051 -0.00139 0.06347 0.06216 0.20011 D81 2.19196 -0.00232 -0.00056 0.03287 0.03201 2.22397 D82 -1.94622 0.00283 -0.00083 0.07779 0.07763 -1.86859 Item Value Threshold Converged? Maximum Force 0.017310 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.238988 0.001800 NO RMS Displacement 0.040314 0.001200 NO Predicted change in Energy=-2.947255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152234 -1.778484 -0.143668 2 6 0 -0.656422 -1.409793 0.035939 3 6 0 -2.080158 0.754493 -0.310609 4 6 0 -2.994538 -0.497779 -0.348714 5 1 0 -2.265260 -2.458097 -1.006768 6 1 0 -2.496018 -2.337153 0.745151 7 1 0 -3.528978 -0.537000 -1.314287 8 1 0 -3.766851 -0.405283 0.435790 9 6 0 -0.250723 -0.569460 -1.157918 10 6 0 -0.985842 0.546610 -1.337029 11 1 0 -2.675659 1.675852 -0.476834 12 1 0 -0.043135 -2.325718 0.163174 13 6 0 -1.357003 0.814303 1.064329 14 1 0 -0.773891 1.753583 1.173931 15 6 0 -0.507371 -0.478591 1.270109 16 1 0 0.560537 -0.280381 1.500159 17 6 0 -2.215748 -0.413773 2.879510 18 8 0 -1.036019 -1.105263 2.452037 19 8 0 -2.305308 0.824304 2.140541 20 1 0 -2.085269 -0.157567 3.938043 21 1 0 -3.095840 -1.027680 2.651269 22 1 0 -0.869128 1.257673 -2.136538 23 1 0 0.553237 -0.903790 -1.790509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551014 0.000000 3 C 2.539495 2.613667 0.000000 4 C 1.546520 2.538999 1.551041 0.000000 5 H 1.104351 2.185073 3.292360 2.192653 0.000000 6 H 1.104671 2.178783 3.293303 2.197353 1.771185 7 H 2.192500 3.291877 2.185040 1.104308 2.319949 8 H 2.197371 3.292976 2.178790 1.104749 2.924003 9 C 2.471069 1.515270 2.411974 2.861550 2.765530 10 C 2.861930 2.412689 1.514689 2.470299 3.282415 11 H 3.509617 3.723098 1.109574 2.200630 4.187934 12 H 2.200436 1.109608 3.723122 3.509156 2.514783 13 C 2.968870 2.548529 1.554666 2.529777 3.977810 14 H 4.013899 3.363892 2.215485 3.509750 4.971708 15 C 2.528648 1.553231 2.548102 2.967652 3.491817 16 H 3.507934 2.213707 3.364984 4.012998 4.360305 17 C 3.317540 3.392558 3.400013 3.321897 4.391454 18 O 2.904624 2.464622 3.490148 3.471172 3.912100 19 O 3.466345 3.484159 2.462459 2.901609 4.547672 20 H 4.392290 4.340056 4.345448 4.395315 5.456737 21 H 3.043973 3.596765 3.602842 3.048107 4.014622 22 H 3.851771 3.446777 2.248066 3.285619 4.127047 23 H 3.285841 2.248383 3.445980 3.851016 3.312710 6 7 8 9 10 6 H 0.000000 7 H 2.923840 0.000000 8 H 2.332990 1.771074 0.000000 9 C 3.433331 3.282142 3.863938 0.000000 10 C 3.864220 2.764465 3.432638 1.348367 0.000000 11 H 4.198777 2.515193 2.520855 3.374258 2.206945 12 H 2.521005 4.187303 4.198626 2.207446 3.374844 13 C 3.366141 3.493037 2.773052 2.842013 2.444574 14 H 4.459113 4.362167 3.763424 3.332830 2.794034 15 C 2.772103 3.976509 3.365364 2.443243 2.842030 16 H 3.760702 4.971025 4.458113 2.794115 3.335391 17 C 2.886768 4.396327 2.894436 4.492926 4.496021 18 O 2.561759 4.552248 3.465930 3.733034 4.133790 19 O 3.460968 3.909777 2.560112 4.128405 3.729825 20 H 3.887656 5.460332 3.892923 5.431761 5.434242 21 H 2.389098 4.019205 2.397078 4.776459 4.778807 22 H 4.886070 3.312363 4.216526 2.162993 1.076312 23 H 4.216878 4.126233 4.885497 1.076243 2.162884 11 12 13 14 15 11 H 0.000000 12 H 4.832428 0.000000 13 C 2.203703 3.521088 0.000000 14 H 2.519481 4.265716 1.110981 0.000000 15 C 3.520640 2.202884 1.560703 2.250085 0.000000 16 H 4.267120 2.517012 2.250609 2.454411 1.110242 17 C 3.980339 3.969164 2.353825 3.112134 2.347962 18 O 4.359049 2.777449 2.390292 3.142494 1.438451 19 O 2.777220 4.353166 1.434439 2.035468 2.384904 20 H 4.816754 4.808412 3.119797 3.607287 3.116198 21 H 4.155800 4.146629 2.989119 3.912722 2.984841 22 H 2.488582 4.337238 3.268050 3.348761 3.840667 23 H 4.336596 2.488859 3.840698 4.196523 3.266966 16 17 18 19 20 16 H 0.000000 17 C 3.102928 0.000000 18 O 2.033591 1.432709 0.000000 19 O 3.137433 1.444621 2.330527 0.000000 20 H 3.599813 1.096885 2.051163 2.059976 0.000000 21 H 3.905458 1.097058 2.070887 2.077409 1.853142 22 H 4.199418 5.455992 5.163946 4.532530 6.354717 23 H 3.349207 5.451282 4.534922 5.158560 6.350974 21 22 23 21 H 0.000000 22 H 5.753623 0.000000 23 H 5.749826 2.610514 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698732 -0.775843 1.422327 2 6 0 -0.790030 -1.307782 -0.031754 3 6 0 -0.798322 1.305869 -0.028738 4 6 0 -0.703652 0.770669 1.423957 5 1 0 -1.546061 -1.165972 2.013448 6 1 0 0.221028 -1.166665 1.893069 7 1 0 -1.553342 1.153964 2.016078 8 1 0 0.213597 1.166312 1.895753 9 6 0 -2.012228 -0.677773 -0.668437 10 6 0 -2.016727 0.670584 -0.666065 11 1 0 -0.822188 2.415176 -0.033546 12 1 0 -0.807602 -2.417227 -0.039153 13 6 0 0.418787 0.783967 -0.843138 14 1 0 0.446499 1.230846 -1.859903 15 6 0 0.422686 -0.776731 -0.844053 16 1 0 0.455496 -1.223549 -1.859885 17 6 0 2.323700 -0.001128 0.295031 18 8 0 1.662662 -1.161183 -0.224540 19 8 0 1.652777 1.169320 -0.221538 20 1 0 3.346681 0.003302 -0.100755 21 1 0 2.244870 -0.001322 1.389253 22 1 0 -2.801755 1.299775 -1.048552 23 1 0 -2.793631 -1.310724 -1.051950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9935034 1.1875218 1.0797747 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 389.1176557536 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products\EXO_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.002034 -0.006231 -0.003562 Ang= -0.85 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) = -0.113247611663 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816882 0.000782058 -0.000470430 2 6 -0.000593343 -0.000116340 -0.000209037 3 6 -0.000295299 -0.000442456 0.000262549 4 6 0.000332022 -0.001098592 -0.000096860 5 1 0.000093692 0.000385608 0.000407641 6 1 -0.000188603 0.000084510 0.000045624 7 1 0.000316838 0.000042746 0.000438821 8 1 0.000035173 -0.000180964 0.000113697 9 6 -0.004519042 0.005952137 -0.002023724 10 6 0.004181172 -0.006674884 0.000095296 11 1 0.001091651 -0.000941831 -0.000013884 12 1 -0.000372090 0.001322174 -0.000422146 13 6 0.003721625 -0.000414602 -0.003585908 14 1 -0.001661663 -0.001573822 0.001038782 15 6 0.002352819 0.001871785 -0.003147108 16 1 -0.001840323 -0.000448893 0.000848497 17 6 -0.003403482 0.002533216 -0.000755509 18 8 0.002242639 -0.000224638 0.001555400 19 8 -0.000782745 -0.001665459 0.005639956 20 1 0.000150495 0.000724562 0.001399373 21 1 -0.001116940 -0.000481300 -0.000498141 22 1 0.000213893 0.000732261 -0.000402538 23 1 0.000858394 -0.000167276 -0.000220349 ------------------------------------------------------------------- Cartesian Forces: Max 0.006674884 RMS 0.001918406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006662426 RMS 0.000956269 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.64D-03 DEPred=-2.95D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 1.4270D+00 9.9232D-01 Trust test= 8.96D-01 RLast= 3.31D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00417 0.00435 0.00443 0.00682 Eigenvalues --- 0.01101 0.02048 0.02737 0.03188 0.03568 Eigenvalues --- 0.04105 0.04422 0.04516 0.04994 0.05031 Eigenvalues --- 0.05121 0.05186 0.05480 0.06673 0.06746 Eigenvalues --- 0.07585 0.07800 0.07972 0.07977 0.08396 Eigenvalues --- 0.08482 0.08770 0.09513 0.09661 0.10593 Eigenvalues --- 0.11345 0.11837 0.12078 0.15168 0.15949 Eigenvalues --- 0.16194 0.18854 0.19248 0.20991 0.24885 Eigenvalues --- 0.25754 0.26596 0.27182 0.27378 0.27612 Eigenvalues --- 0.27976 0.28659 0.29658 0.29781 0.30874 Eigenvalues --- 0.31461 0.31510 0.31539 0.31580 0.31582 Eigenvalues --- 0.31582 0.31582 0.33423 0.35877 0.37229 Eigenvalues --- 0.37230 0.37564 0.49839 RFO step: Lambda=-7.07118334D-04 EMin= 2.70858443D-03 Quartic linear search produced a step of -0.02331. Iteration 1 RMS(Cart)= 0.02075217 RMS(Int)= 0.00042287 Iteration 2 RMS(Cart)= 0.00049458 RMS(Int)= 0.00012974 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93099 -0.00024 -0.00020 0.00089 0.00069 2.93168 R2 2.92250 -0.00253 -0.00024 -0.00489 -0.00515 2.91735 R3 2.08692 -0.00057 0.00010 -0.00226 -0.00216 2.08476 R4 2.08753 0.00005 0.00008 -0.00029 -0.00020 2.08732 R5 2.86345 0.00114 0.00058 -0.00044 0.00020 2.86365 R6 2.09686 -0.00135 0.00021 -0.00547 -0.00526 2.09160 R7 2.93518 0.00082 -0.00008 0.00338 0.00331 2.93849 R8 2.93104 -0.00033 -0.00021 0.00072 0.00049 2.93153 R9 2.86235 0.00149 0.00062 0.00054 0.00119 2.86353 R10 2.09679 -0.00137 0.00021 -0.00552 -0.00531 2.09148 R11 2.93789 0.00054 -0.00005 0.00154 0.00145 2.93934 R12 2.08684 -0.00054 0.00010 -0.00218 -0.00208 2.08476 R13 2.08767 0.00004 0.00009 -0.00036 -0.00027 2.08740 R14 2.54804 -0.00666 -0.00072 -0.01656 -0.01719 2.53086 R15 2.03381 0.00082 -0.00012 0.00303 0.00291 2.03671 R16 2.03393 0.00081 -0.00012 0.00298 0.00286 2.03680 R17 2.09945 -0.00210 0.00016 -0.00732 -0.00716 2.09229 R18 2.94930 -0.00266 -0.00084 -0.00248 -0.00333 2.94597 R19 2.71070 0.00460 -0.00001 0.01690 0.01689 2.72759 R20 2.09805 -0.00167 0.00016 -0.00604 -0.00588 2.09217 R21 2.71828 0.00261 -0.00007 0.01088 0.01085 2.72913 R22 2.70743 0.00331 0.00013 0.01143 0.01151 2.71894 R23 2.72994 -0.00258 -0.00070 -0.00748 -0.00821 2.72172 R24 2.07281 0.00154 -0.00046 0.00689 0.00643 2.07925 R25 2.07314 0.00127 -0.00045 0.00612 0.00567 2.07881 A1 1.92172 -0.00029 -0.00021 -0.00165 -0.00184 1.91987 A2 1.91292 0.00001 -0.00006 0.00058 0.00051 1.91343 A3 1.90411 0.00026 0.00010 0.00151 0.00160 1.90571 A4 1.92864 -0.00002 -0.00010 0.00087 0.00077 1.92941 A5 1.93477 0.00007 0.00018 -0.00175 -0.00159 1.93318 A6 1.86059 -0.00001 0.00011 0.00056 0.00067 1.86126 A7 1.87423 -0.00006 0.00008 0.00041 0.00051 1.87474 A8 1.92847 -0.00011 -0.00048 0.00375 0.00324 1.93171 A9 1.90400 0.00026 0.00036 -0.00179 -0.00142 1.90258 A10 1.98246 -0.00013 0.00010 -0.00626 -0.00614 1.97632 A11 1.84197 0.00039 0.00018 0.00533 0.00549 1.84746 A12 1.92914 -0.00031 -0.00019 -0.00133 -0.00151 1.92764 A13 1.87387 -0.00012 0.00008 0.00145 0.00155 1.87543 A14 1.92874 -0.00010 -0.00047 0.00352 0.00303 1.93176 A15 1.90393 0.00036 0.00034 -0.00222 -0.00189 1.90204 A16 1.98252 -0.00009 0.00007 -0.00574 -0.00565 1.97687 A17 1.84266 0.00043 0.00025 0.00468 0.00488 1.84754 A18 1.92857 -0.00043 -0.00022 -0.00158 -0.00176 1.92681 A19 1.92225 -0.00038 -0.00022 -0.00193 -0.00215 1.92010 A20 1.92848 -0.00006 -0.00011 0.00113 0.00104 1.92952 A21 1.93471 0.00017 0.00018 -0.00182 -0.00166 1.93305 A22 1.91289 0.00010 -0.00004 0.00056 0.00052 1.91341 A23 1.90401 0.00020 0.00008 0.00140 0.00148 1.90549 A24 1.86038 -0.00001 0.00011 0.00079 0.00091 1.86129 A25 2.00173 0.00013 -0.00027 0.00027 -0.00004 2.00169 A26 2.08384 -0.00018 0.00062 -0.00351 -0.00309 2.08075 A27 2.19729 0.00005 -0.00034 0.00398 0.00344 2.20074 A28 2.00146 0.00024 -0.00024 0.00062 0.00037 2.00183 A29 2.08408 -0.00020 0.00061 -0.00365 -0.00317 2.08092 A30 2.19738 -0.00004 -0.00036 0.00355 0.00306 2.20044 A31 1.94326 0.00039 -0.00065 0.00963 0.00899 1.95225 A32 1.91555 -0.00049 -0.00018 -0.00208 -0.00221 1.91333 A33 1.93509 0.00084 0.00048 0.00435 0.00494 1.94003 A34 1.98410 -0.00011 -0.00076 0.00538 0.00458 1.98868 A35 1.84115 -0.00084 0.00067 -0.01543 -0.01470 1.82645 A36 1.84081 0.00024 0.00053 -0.00285 -0.00253 1.83829 A37 1.91733 -0.00038 -0.00006 -0.00276 -0.00286 1.91447 A38 1.94333 0.00037 -0.00059 0.01128 0.01068 1.95402 A39 1.93524 0.00113 0.00058 0.00348 0.00426 1.93949 A40 1.98565 0.00002 -0.00064 0.00539 0.00477 1.99042 A41 1.84333 -0.00058 -0.00003 -0.00623 -0.00648 1.83684 A42 1.83488 -0.00057 0.00082 -0.01236 -0.01155 1.82333 A43 1.88816 -0.00137 0.00057 -0.01379 -0.01389 1.87427 A44 1.87834 0.00042 0.00050 -0.00112 -0.00038 1.87796 A45 1.90542 0.00063 0.00032 0.00293 0.00330 1.90872 A46 1.87637 -0.00019 -0.00034 -0.00003 -0.00020 1.87617 A47 1.90015 0.00021 -0.00060 0.00549 0.00501 1.90516 A48 2.01187 0.00017 -0.00041 0.00500 0.00458 2.01645 A49 1.91507 0.00074 -0.00031 0.00325 0.00214 1.91720 A50 1.91434 0.00087 -0.00049 0.00325 0.00192 1.91626 D1 -0.95092 -0.00008 -0.00041 -0.00053 -0.00095 -0.95186 D2 -3.12171 0.00019 -0.00028 0.00459 0.00429 -3.11742 D3 1.03729 0.00048 0.00003 0.00503 0.00503 1.04231 D4 1.17413 -0.00028 -0.00071 -0.00015 -0.00085 1.17328 D5 -0.99667 -0.00001 -0.00058 0.00498 0.00439 -0.99228 D6 -3.12085 0.00027 -0.00027 0.00541 0.00513 -3.11572 D7 -3.07786 -0.00014 -0.00056 0.00172 0.00116 -3.07670 D8 1.03453 0.00013 -0.00044 0.00684 0.00640 1.04093 D9 -1.08965 0.00041 -0.00012 0.00727 0.00714 -1.08252 D10 0.00000 -0.00005 -0.00002 -0.00010 -0.00012 -0.00012 D11 2.11588 -0.00021 -0.00028 0.00006 -0.00021 2.11567 D12 -2.10884 -0.00016 -0.00010 0.00062 0.00053 -2.10831 D13 -2.11568 0.00013 0.00026 -0.00030 -0.00005 -2.11573 D14 0.00020 -0.00003 0.00000 -0.00014 -0.00014 0.00006 D15 2.05866 0.00002 0.00019 0.00042 0.00060 2.05927 D16 2.10864 0.00012 0.00008 -0.00045 -0.00037 2.10827 D17 -2.05866 -0.00004 -0.00018 -0.00028 -0.00046 -2.05912 D18 -0.00020 0.00001 0.00001 0.00027 0.00028 0.00008 D19 0.99897 0.00038 0.00042 0.00356 0.00397 1.00294 D20 -2.11694 0.00013 0.00002 -0.02614 -0.02608 -2.14301 D21 3.13665 0.00011 -0.00007 0.00455 0.00446 3.14111 D22 0.02074 -0.00014 -0.00046 -0.02515 -0.02559 -0.00484 D23 -1.03052 -0.00008 -0.00012 0.00282 0.00267 -1.02785 D24 2.13676 -0.00033 -0.00052 -0.02688 -0.02737 2.10939 D25 -1.03411 -0.00034 -0.00002 -0.00365 -0.00362 -1.03772 D26 3.03327 -0.00036 0.00127 -0.01701 -0.01573 3.01754 D27 0.99681 -0.00060 0.00026 -0.01089 -0.01076 0.98605 D28 0.97500 -0.00009 0.00035 -0.00128 -0.00088 0.97413 D29 -1.24080 -0.00011 0.00163 -0.01464 -0.01300 -1.25380 D30 3.00592 -0.00034 0.00062 -0.00852 -0.00802 2.99790 D31 3.12530 -0.00018 0.00047 -0.00629 -0.00576 3.11955 D32 0.90950 -0.00020 0.00176 -0.01965 -0.01788 0.89162 D33 -1.12697 -0.00044 0.00075 -0.01353 -0.01290 -1.13987 D34 0.95163 0.00001 0.00040 -0.00057 -0.00016 0.95146 D35 -1.17354 0.00026 0.00070 -0.00109 -0.00041 -1.17394 D36 3.07878 0.00010 0.00054 -0.00316 -0.00263 3.07615 D37 3.12243 -0.00025 0.00025 -0.00451 -0.00423 3.11820 D38 0.99726 0.00000 0.00055 -0.00503 -0.00448 0.99279 D39 -1.03361 -0.00016 0.00039 -0.00709 -0.00670 -1.04031 D40 -1.03716 -0.00062 -0.00010 -0.00569 -0.00573 -1.04289 D41 3.12086 -0.00036 0.00020 -0.00621 -0.00598 3.11488 D42 1.08999 -0.00052 0.00004 -0.00827 -0.00820 1.08179 D43 -1.00052 -0.00037 -0.00035 0.00092 0.00058 -0.99994 D44 2.11788 -0.00018 -0.00006 0.02399 0.02390 2.14179 D45 -3.13832 -0.00010 0.00014 -0.00085 -0.00070 -3.13902 D46 -0.01992 0.00009 0.00043 0.02221 0.02262 0.00271 D47 1.02906 0.00019 0.00020 0.00132 0.00153 1.03059 D48 -2.13572 0.00039 0.00049 0.02439 0.02485 -2.11087 D49 -3.03726 0.00041 -0.00132 0.01882 0.01748 -3.01978 D50 1.03355 0.00064 0.00023 0.00625 0.00645 1.04000 D51 -0.99313 0.00014 -0.00059 0.00843 0.00797 -0.98516 D52 1.23691 0.00016 -0.00170 0.01579 0.01407 1.25098 D53 -0.97546 0.00038 -0.00015 0.00323 0.00304 -0.97242 D54 -3.00214 -0.00011 -0.00098 0.00541 0.00456 -2.99758 D55 -0.91356 0.00025 -0.00182 0.02073 0.01888 -0.89468 D56 -3.12594 0.00047 -0.00027 0.00817 0.00786 -3.11808 D57 1.13057 -0.00002 -0.00110 0.01034 0.00938 1.13995 D58 0.00116 -0.00003 -0.00005 -0.00314 -0.00320 -0.00204 D59 -3.11549 -0.00024 -0.00037 -0.02783 -0.02828 3.13941 D60 3.11513 0.00023 0.00038 0.02867 0.02913 -3.13892 D61 -0.00153 0.00003 0.00006 0.00398 0.00405 0.00253 D62 0.00017 -0.00012 -0.00013 -0.00157 -0.00170 -0.00153 D63 2.19202 0.00009 -0.00141 0.01532 0.01392 2.20594 D64 -2.08777 -0.00094 -0.00077 -0.00066 -0.00155 -2.08932 D65 -2.18899 -0.00017 0.00138 -0.01674 -0.01537 -2.20436 D66 0.00286 0.00004 0.00011 0.00015 0.00024 0.00310 D67 2.00626 -0.00099 0.00074 -0.01583 -0.01522 1.99103 D68 2.08557 0.00076 0.00065 0.00087 0.00156 2.08712 D69 -2.00577 0.00096 -0.00063 0.01776 0.01717 -1.98860 D70 -0.00237 -0.00006 0.00001 0.00177 0.00171 -0.00067 D71 1.95316 -0.00038 0.00124 -0.04703 -0.04598 1.90717 D72 -2.22424 0.00004 0.00115 -0.04244 -0.04144 -2.26568 D73 -0.11925 -0.00038 0.00088 -0.04516 -0.04445 -0.16369 D74 -1.95189 0.00041 -0.00114 0.04693 0.04583 -1.90607 D75 0.12420 0.00023 -0.00092 0.04180 0.04083 0.16503 D76 2.22914 -0.00030 -0.00127 0.03898 0.03772 2.26686 D77 -0.20150 -0.00038 0.00143 -0.07016 -0.06862 -0.27012 D78 -2.22408 0.00033 0.00125 -0.06249 -0.06116 -2.28524 D79 1.86384 -0.00057 0.00122 -0.06983 -0.06872 1.79511 D80 0.20011 0.00027 -0.00145 0.07117 0.06944 0.26954 D81 2.22397 -0.00003 -0.00075 0.06281 0.06189 2.28586 D82 -1.86859 0.00018 -0.00181 0.07242 0.07060 -1.79799 Item Value Threshold Converged? Maximum Force 0.006662 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.149731 0.001800 NO RMS Displacement 0.020722 0.001200 NO Predicted change in Energy=-3.720997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153125 -1.775733 -0.127065 2 6 0 -0.655106 -1.405410 0.032845 3 6 0 -2.074831 0.751989 -0.310322 4 6 0 -2.994279 -0.497307 -0.330508 5 1 0 -2.276289 -2.460578 -0.983150 6 1 0 -2.488639 -2.326649 0.769584 7 1 0 -3.539483 -0.540788 -1.288592 8 1 0 -3.756425 -0.399770 0.463074 9 6 0 -0.262342 -0.574095 -1.171736 10 6 0 -0.991261 0.535641 -1.347267 11 1 0 -2.663877 1.673619 -0.479287 12 1 0 -0.038177 -2.316240 0.154711 13 6 0 -1.343508 0.819746 1.060791 14 1 0 -0.769009 1.759245 1.175525 15 6 0 -0.493136 -0.470780 1.264998 16 1 0 0.571154 -0.277087 1.500596 17 6 0 -2.231424 -0.421844 2.859604 18 8 0 -1.020563 -1.088008 2.459376 19 8 0 -2.286063 0.832473 2.153846 20 1 0 -2.146775 -0.194182 3.932749 21 1 0 -3.097657 -1.035904 2.572035 22 1 0 -0.869013 1.256666 -2.139029 23 1 0 0.552206 -0.903999 -1.795667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551377 0.000000 3 C 2.535566 2.605332 0.000000 4 C 1.543794 2.535430 1.551301 0.000000 5 H 1.103206 2.184917 3.288446 2.189951 0.000000 6 H 1.104563 2.180209 3.288685 2.193710 1.770623 7 H 2.190028 3.288373 2.184832 1.103206 2.318307 8 H 2.193652 3.288554 2.180011 1.104605 2.920496 9 C 2.471908 1.515376 2.405338 2.859553 2.765931 10 C 2.860291 2.405283 1.515317 2.472420 3.280428 11 H 3.504705 3.711854 1.106764 2.200960 4.182785 12 H 2.201033 1.106826 3.711906 3.504638 2.514897 13 C 2.966983 2.545955 1.555434 2.528910 3.975966 14 H 4.013550 3.366561 2.219792 3.508844 4.973800 15 C 2.529092 1.554982 2.545302 2.966827 3.491863 16 H 3.509547 2.220613 3.367442 4.014194 4.364009 17 C 3.280143 3.382713 3.383909 3.280923 4.350312 18 O 2.906087 2.474340 3.488310 3.468132 3.913028 19 O 3.467415 3.488092 2.474514 2.905494 4.548080 20 H 4.356999 4.347575 4.347882 4.357237 5.414739 21 H 2.953748 3.542609 3.542700 2.953901 3.917101 22 H 3.859065 3.442302 2.247857 3.296047 4.139370 23 H 3.295901 2.247770 3.442364 3.858710 3.329191 6 7 8 9 10 6 H 0.000000 7 H 2.920558 0.000000 8 H 2.326820 1.770673 0.000000 9 C 3.434614 3.279393 3.861555 0.000000 10 C 3.862111 2.766871 3.434889 1.339271 0.000000 11 H 4.194345 2.515007 2.525995 3.361410 2.201370 12 H 2.526448 4.182642 4.194438 2.201086 3.361180 13 C 3.360941 3.491841 2.768872 2.845327 2.450211 14 H 4.451567 4.363204 3.754142 3.348256 2.812665 15 C 2.769787 3.975670 3.361128 2.449819 2.843403 16 H 3.754654 4.974580 4.451904 2.815011 3.348431 17 C 2.839477 4.351172 2.840681 4.489116 4.489158 18 O 2.558296 4.548810 3.455986 3.744860 4.138554 19 O 3.455036 3.912452 2.557165 4.139248 3.744651 20 H 3.830131 5.414996 3.830390 5.454465 5.454028 21 H 2.299077 3.917243 2.299208 4.718909 4.718854 22 H 4.891151 3.329488 4.225147 2.157635 1.077826 23 H 4.225066 4.138957 4.890855 1.077783 2.157757 11 12 13 14 15 11 H 0.000000 12 H 4.818218 0.000000 13 C 2.200980 3.515576 0.000000 14 H 2.517192 4.264476 1.107191 0.000000 15 C 3.514697 2.201237 1.558939 2.248805 0.000000 16 H 4.265046 2.518102 2.249979 2.459341 1.107130 17 C 3.965624 3.964279 2.359167 3.119603 2.359408 18 O 4.354631 2.790182 2.387438 3.133433 1.444191 19 O 2.789921 4.354759 1.443378 2.029155 2.388118 20 H 4.818936 4.819013 3.149831 3.649164 3.150861 21 H 4.103687 4.104038 2.967210 3.896883 2.968374 22 H 2.479945 4.326336 3.264183 3.353931 3.835721 23 H 4.326680 2.479305 3.837236 4.203149 3.263141 16 17 18 19 20 16 H 0.000000 17 C 3.118060 0.000000 18 O 2.027416 1.438799 0.000000 19 O 3.133935 1.440275 2.320149 0.000000 20 H 3.648203 1.100289 2.058667 2.058621 0.000000 21 H 3.896660 1.100058 2.080800 2.079519 1.861241 22 H 4.203969 5.446089 5.163893 4.540566 6.372136 23 H 3.355403 5.445421 4.540138 5.164277 6.372056 21 22 23 21 H 0.000000 22 H 5.693580 0.000000 23 H 5.693480 2.608876 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682887 -0.771447 1.424413 2 6 0 -0.795922 -1.302663 -0.028791 3 6 0 -0.796388 1.302669 -0.029635 4 6 0 -0.683278 0.772347 1.423809 5 1 0 -1.522031 -1.158625 2.026904 6 1 0 0.242730 -1.162602 1.882987 7 1 0 -1.522546 1.159682 2.026025 8 1 0 0.242258 1.164217 1.882039 9 6 0 -2.025581 -0.670061 -0.648562 10 6 0 -2.025108 0.669209 -0.650249 11 1 0 -0.821825 2.409080 -0.041160 12 1 0 -0.821616 -2.409138 -0.039577 13 6 0 0.414070 0.779606 -0.854602 14 1 0 0.448739 1.229082 -1.865860 15 6 0 0.413089 -0.779333 -0.854859 16 1 0 0.450299 -1.230259 -1.865314 17 6 0 2.307044 -0.000883 0.317215 18 8 0 1.664944 -1.159929 -0.243554 19 8 0 1.664798 1.160220 -0.242922 20 1 0 3.351833 0.000233 -0.027823 21 1 0 2.168059 0.000875 1.408456 22 1 0 -2.802175 1.303674 -1.044366 23 1 0 -2.801903 -1.305202 -1.042942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9972948 1.1866487 1.0823606 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 389.2479873635 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products\EXO_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000767 -0.002142 0.001081 Ang= 0.29 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) = -0.113562360556 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 0.000252494 -0.000026082 -0.000048948 2 6 -0.000815348 -0.000475488 0.000875074 3 6 -0.000852933 -0.000306178 0.001141154 4 6 0.000046812 0.000220894 -0.000119477 5 1 0.000130731 -0.000091966 -0.000035487 6 1 0.000018972 -0.000347017 0.000071402 7 1 -0.000022383 0.000130406 -0.000072082 8 1 -0.000318397 0.000159097 -0.000018048 9 6 0.003182003 -0.001743111 0.000407321 10 6 -0.000644245 0.003389464 -0.000727414 11 1 -0.000082878 0.000099207 -0.000098048 12 1 0.000050388 -0.000105726 0.000008597 13 6 0.000207944 -0.001441143 -0.000610978 14 1 -0.000785783 -0.000291571 0.000439445 15 6 -0.001456341 0.000340031 -0.000193197 16 1 -0.000598925 -0.000391271 0.000223855 17 6 0.000176701 0.000572531 -0.001757961 18 8 0.000632716 0.000608899 0.000920050 19 8 0.000840172 0.000185309 0.001184035 20 1 0.000191296 -0.000070462 -0.000618312 21 1 0.000376679 0.000113622 0.000239993 22 1 -0.000488787 0.000137470 -0.000626391 23 1 -0.000040890 -0.000666915 -0.000584586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389464 RMS 0.000812274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003153137 RMS 0.000414832 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.15D-04 DEPred=-3.72D-04 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.6689D+00 6.6628D-01 Trust test= 8.46D-01 RLast= 2.22D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00260 0.00418 0.00442 0.00518 0.00685 Eigenvalues --- 0.01095 0.02118 0.02659 0.03185 0.03567 Eigenvalues --- 0.04060 0.04425 0.04508 0.04844 0.05038 Eigenvalues --- 0.05133 0.05202 0.05429 0.06724 0.06800 Eigenvalues --- 0.07419 0.07787 0.07955 0.07977 0.08389 Eigenvalues --- 0.08515 0.08781 0.09592 0.09697 0.10500 Eigenvalues --- 0.11200 0.11750 0.12113 0.14962 0.16000 Eigenvalues --- 0.16149 0.18767 0.19126 0.22183 0.24848 Eigenvalues --- 0.25719 0.26663 0.27166 0.27488 0.27649 Eigenvalues --- 0.27995 0.29389 0.29669 0.30347 0.30655 Eigenvalues --- 0.31461 0.31521 0.31578 0.31581 0.31582 Eigenvalues --- 0.31582 0.31655 0.33855 0.37146 0.37230 Eigenvalues --- 0.37271 0.38299 0.51693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.14907320D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88790 0.11210 Iteration 1 RMS(Cart)= 0.01450769 RMS(Int)= 0.00028396 Iteration 2 RMS(Cart)= 0.00029213 RMS(Int)= 0.00010125 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93168 -0.00001 -0.00008 0.00025 0.00016 2.93183 R2 2.91735 0.00075 0.00058 -0.00104 -0.00051 2.91684 R3 2.08476 0.00007 0.00024 -0.00089 -0.00065 2.08411 R4 2.08732 0.00023 0.00002 0.00048 0.00051 2.08783 R5 2.86365 0.00096 -0.00002 0.00351 0.00356 2.86720 R6 2.09160 0.00012 0.00059 -0.00226 -0.00167 2.08992 R7 2.93849 0.00004 -0.00037 0.00099 0.00061 2.93910 R8 2.93153 0.00002 -0.00006 0.00003 -0.00004 2.93149 R9 2.86353 0.00092 -0.00013 0.00378 0.00367 2.86720 R10 2.09148 0.00014 0.00060 -0.00222 -0.00162 2.08986 R11 2.93934 -0.00002 -0.00016 0.00018 -0.00001 2.93933 R12 2.08476 0.00007 0.00023 -0.00086 -0.00062 2.08414 R13 2.08740 0.00022 0.00003 0.00044 0.00047 2.08787 R14 2.53086 0.00315 0.00193 0.00357 0.00562 2.53648 R15 2.03671 0.00051 -0.00033 0.00255 0.00222 2.03893 R16 2.03680 0.00050 -0.00032 0.00249 0.00217 2.03896 R17 2.09229 -0.00061 0.00080 -0.00521 -0.00441 2.08788 R18 2.94597 -0.00003 0.00037 -0.00379 -0.00346 2.94251 R19 2.72759 -0.00056 -0.00189 0.00570 0.00380 2.73139 R20 2.09217 -0.00060 0.00066 -0.00457 -0.00391 2.08826 R21 2.72913 -0.00064 -0.00122 0.00250 0.00130 2.73042 R22 2.71894 -0.00101 -0.00129 0.00232 0.00101 2.71994 R23 2.72172 -0.00138 0.00092 -0.00990 -0.00900 2.71273 R24 2.07925 -0.00060 -0.00072 0.00181 0.00109 2.08033 R25 2.07881 -0.00042 -0.00064 0.00187 0.00124 2.08004 A1 1.91987 0.00011 0.00021 -0.00009 0.00011 1.91999 A2 1.91343 -0.00016 -0.00006 -0.00154 -0.00160 1.91184 A3 1.90571 -0.00005 -0.00018 0.00083 0.00065 1.90637 A4 1.92941 0.00021 -0.00009 0.00058 0.00051 1.92992 A5 1.93318 -0.00007 0.00018 0.00108 0.00124 1.93442 A6 1.86126 -0.00005 -0.00008 -0.00089 -0.00097 1.86029 A7 1.87474 0.00032 -0.00006 0.00114 0.00110 1.87585 A8 1.93171 0.00001 -0.00036 0.00072 0.00034 1.93205 A9 1.90258 -0.00014 0.00016 0.00143 0.00160 1.90418 A10 1.97632 -0.00035 0.00069 -0.00341 -0.00275 1.97357 A11 1.84746 -0.00002 -0.00062 -0.00012 -0.00070 1.84676 A12 1.92764 0.00018 0.00017 0.00038 0.00052 1.92816 A13 1.87543 0.00031 -0.00017 0.00038 0.00021 1.87564 A14 1.93176 -0.00001 -0.00034 0.00065 0.00030 1.93206 A15 1.90204 -0.00012 0.00021 0.00152 0.00175 1.90379 A16 1.97687 -0.00037 0.00063 -0.00357 -0.00294 1.97393 A17 1.84754 -0.00003 -0.00055 0.00039 -0.00014 1.84740 A18 1.92681 0.00022 0.00020 0.00076 0.00094 1.92774 A19 1.92010 0.00009 0.00024 -0.00067 -0.00044 1.91966 A20 1.92952 0.00021 -0.00012 0.00052 0.00041 1.92993 A21 1.93305 -0.00007 0.00019 0.00134 0.00151 1.93457 A22 1.91341 -0.00016 -0.00006 -0.00162 -0.00168 1.91173 A23 1.90549 -0.00003 -0.00017 0.00116 0.00099 1.90648 A24 1.86129 -0.00005 -0.00010 -0.00073 -0.00083 1.86046 A25 2.00169 -0.00050 0.00000 -0.00188 -0.00197 1.99972 A26 2.08075 0.00006 0.00035 -0.00170 -0.00195 2.07880 A27 2.20074 0.00044 -0.00039 0.00379 0.00279 2.20353 A28 2.00183 -0.00050 -0.00004 -0.00183 -0.00187 1.99996 A29 2.08092 0.00004 0.00035 -0.00189 -0.00196 2.07895 A30 2.20044 0.00047 -0.00034 0.00372 0.00294 2.20338 A31 1.95225 -0.00017 -0.00101 0.00463 0.00360 1.95586 A32 1.91333 0.00027 0.00025 0.00072 0.00096 1.91430 A33 1.94003 0.00029 -0.00055 0.00711 0.00659 1.94662 A34 1.98868 0.00023 -0.00051 0.00412 0.00360 1.99228 A35 1.82645 -0.00051 0.00165 -0.01507 -0.01338 1.81307 A36 1.83829 -0.00013 0.00028 -0.00224 -0.00204 1.83624 A37 1.91447 0.00021 0.00032 -0.00059 -0.00028 1.91420 A38 1.95402 -0.00022 -0.00120 0.00418 0.00296 1.95698 A39 1.93949 0.00033 -0.00048 0.00748 0.00707 1.94657 A40 1.99042 0.00018 -0.00053 0.00303 0.00252 1.99295 A41 1.83684 -0.00005 0.00073 -0.00297 -0.00234 1.83451 A42 1.82333 -0.00046 0.00129 -0.01165 -0.01035 1.81298 A43 1.87427 0.00070 0.00156 -0.00573 -0.00448 1.86979 A44 1.87796 -0.00051 0.00004 -0.00375 -0.00365 1.87431 A45 1.90872 -0.00004 -0.00037 0.00236 0.00207 1.91079 A46 1.87617 -0.00037 0.00002 -0.00217 -0.00209 1.87408 A47 1.90516 0.00020 -0.00056 0.00548 0.00499 1.91015 A48 2.01645 0.00007 -0.00051 0.00294 0.00243 2.01887 A49 1.91720 -0.00037 -0.00024 -0.00407 -0.00462 1.91258 A50 1.91626 -0.00026 -0.00022 -0.00296 -0.00353 1.91273 D1 -0.95186 -0.00034 0.00011 -0.00245 -0.00240 -0.95426 D2 -3.11742 -0.00013 -0.00048 0.00057 0.00006 -3.11736 D3 1.04231 -0.00027 -0.00056 -0.00128 -0.00185 1.04046 D4 1.17328 -0.00012 0.00009 -0.00279 -0.00273 1.17055 D5 -0.99228 0.00010 -0.00049 0.00023 -0.00027 -0.99254 D6 -3.11572 -0.00004 -0.00057 -0.00163 -0.00218 -3.11791 D7 -3.07670 -0.00029 -0.00013 -0.00426 -0.00443 -3.08112 D8 1.04093 -0.00008 -0.00072 -0.00124 -0.00196 1.03897 D9 -1.08252 -0.00022 -0.00080 -0.00310 -0.00388 -1.08640 D10 -0.00012 0.00001 0.00001 0.00120 0.00121 0.00109 D11 2.11567 0.00001 0.00002 -0.00093 -0.00091 2.11476 D12 -2.10831 0.00003 -0.00006 -0.00067 -0.00073 -2.10904 D13 -2.11573 0.00000 0.00001 0.00281 0.00280 -2.11293 D14 0.00006 0.00000 0.00002 0.00068 0.00069 0.00075 D15 2.05927 0.00003 -0.00007 0.00094 0.00087 2.06013 D16 2.10827 -0.00003 0.00004 0.00288 0.00291 2.11118 D17 -2.05912 -0.00002 0.00005 0.00074 0.00079 -2.05833 D18 0.00008 0.00000 -0.00003 0.00100 0.00097 0.00105 D19 1.00294 -0.00007 -0.00044 -0.00154 -0.00196 1.00097 D20 -2.14301 0.00028 0.00292 0.04760 0.05048 -2.09253 D21 3.14111 -0.00006 -0.00050 -0.00203 -0.00252 3.13858 D22 -0.00484 0.00029 0.00287 0.04711 0.04992 0.04508 D23 -1.02785 -0.00005 -0.00030 -0.00366 -0.00397 -1.03182 D24 2.10939 0.00029 0.00307 0.04548 0.04847 2.15786 D25 -1.03772 0.00015 0.00041 -0.00029 0.00012 -1.03760 D26 3.01754 -0.00009 0.00176 -0.00702 -0.00527 3.01226 D27 0.98605 0.00041 0.00121 0.00011 0.00125 0.98730 D28 0.97413 0.00045 0.00010 0.00165 0.00180 0.97592 D29 -1.25380 0.00020 0.00146 -0.00507 -0.00359 -1.25740 D30 2.99790 0.00070 0.00090 0.00205 0.00293 3.00082 D31 3.11955 0.00012 0.00065 -0.00235 -0.00168 3.11786 D32 0.89162 -0.00012 0.00200 -0.00907 -0.00707 0.88455 D33 -1.13987 0.00037 0.00145 -0.00195 -0.00055 -1.14042 D34 0.95146 0.00036 0.00002 0.00165 0.00170 0.95316 D35 -1.17394 0.00014 0.00005 0.00249 0.00255 -1.17139 D36 3.07615 0.00031 0.00030 0.00362 0.00394 3.08008 D37 3.11820 0.00010 0.00047 -0.00212 -0.00163 3.11657 D38 0.99279 -0.00012 0.00050 -0.00128 -0.00077 0.99202 D39 -1.04031 0.00005 0.00075 -0.00015 0.00061 -1.03970 D40 -1.04289 0.00029 0.00064 0.00023 0.00088 -1.04202 D41 3.11488 0.00007 0.00067 0.00107 0.00173 3.11661 D42 1.08179 0.00024 0.00092 0.00221 0.00311 1.08490 D43 -0.99994 -0.00001 -0.00007 -0.00387 -0.00395 -1.00389 D44 2.14179 -0.00026 -0.00268 -0.04389 -0.04655 2.09524 D45 -3.13902 0.00002 0.00008 -0.00265 -0.00258 3.14159 D46 0.00271 -0.00023 -0.00254 -0.04268 -0.04517 -0.04247 D47 1.03059 -0.00002 -0.00017 -0.00175 -0.00191 1.02868 D48 -2.11087 -0.00027 -0.00279 -0.04177 -0.04450 -2.15538 D49 -3.01978 0.00015 -0.00196 0.00823 0.00628 -3.01350 D50 1.04000 -0.00024 -0.00072 -0.00124 -0.00197 1.03803 D51 -0.98516 -0.00042 -0.00089 -0.00311 -0.00394 -0.98910 D52 1.25098 -0.00014 -0.00158 0.00686 0.00527 1.25625 D53 -0.97242 -0.00052 -0.00034 -0.00261 -0.00298 -0.97540 D54 -2.99758 -0.00070 -0.00051 -0.00448 -0.00495 -3.00253 D55 -0.89468 0.00020 -0.00212 0.01050 0.00838 -0.88629 D56 -3.11808 -0.00018 -0.00088 0.00103 0.00013 -3.11795 D57 1.13995 -0.00037 -0.00105 -0.00083 -0.00183 1.13812 D58 -0.00204 0.00006 0.00036 0.00377 0.00412 0.00208 D59 3.13941 0.00033 0.00317 0.04699 0.05026 -3.09351 D60 -3.13892 -0.00032 -0.00327 -0.04929 -0.05269 3.09158 D61 0.00253 -0.00005 -0.00045 -0.00607 -0.00654 -0.00402 D62 -0.00153 0.00005 0.00019 0.00143 0.00163 0.00010 D63 2.20594 0.00008 -0.00156 0.00890 0.00735 2.21328 D64 -2.08932 -0.00041 0.00017 -0.00541 -0.00526 -2.09458 D65 -2.20436 -0.00011 0.00172 -0.00849 -0.00678 -2.21114 D66 0.00310 -0.00009 -0.00003 -0.00102 -0.00106 0.00205 D67 1.99103 -0.00058 0.00171 -0.01533 -0.01366 1.97737 D68 2.08712 0.00047 -0.00017 0.00894 0.00876 2.09588 D69 -1.98860 0.00049 -0.00193 0.01640 0.01448 -1.97412 D70 -0.00067 0.00000 -0.00019 0.00209 0.00187 0.00120 D71 1.90717 0.00022 0.00515 -0.03383 -0.02867 1.87850 D72 -2.26568 -0.00014 0.00465 -0.03362 -0.02899 -2.29468 D73 -0.16369 -0.00018 0.00498 -0.03709 -0.03207 -0.19577 D74 -1.90607 -0.00024 -0.00514 0.03141 0.02622 -1.87984 D75 0.16503 0.00015 -0.00458 0.03286 0.02821 0.19323 D76 2.26686 0.00012 -0.00423 0.02948 0.02522 2.29208 D77 -0.27012 -0.00041 0.00769 -0.05675 -0.04905 -0.31917 D78 -2.28524 -0.00007 0.00686 -0.04949 -0.04261 -2.32785 D79 1.79511 0.00021 0.00770 -0.05218 -0.04453 1.75059 D80 0.26954 0.00042 -0.00778 0.05813 0.05033 0.31987 D81 2.28586 -0.00001 -0.00694 0.04984 0.04286 2.32872 D82 -1.79799 -0.00004 -0.00791 0.05557 0.04770 -1.75029 Item Value Threshold Converged? Maximum Force 0.003153 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.092490 0.001800 NO RMS Displacement 0.014527 0.001200 NO Predicted change in Energy=-1.269998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.149385 -1.773069 -0.122331 2 6 0 -0.651424 -1.402339 0.037974 3 6 0 -2.071494 0.754155 -0.303991 4 6 0 -2.991054 -0.495032 -0.324054 5 1 0 -2.270602 -2.456321 -0.979526 6 1 0 -2.484820 -2.327284 0.772644 7 1 0 -3.535597 -0.536739 -1.282214 8 1 0 -3.754389 -0.397830 0.468771 9 6 0 -0.256118 -0.571046 -1.168160 10 6 0 -0.988925 0.539487 -1.345160 11 1 0 -2.659669 1.675261 -0.473236 12 1 0 -0.034302 -2.312141 0.158496 13 6 0 -1.336513 0.822511 1.065126 14 1 0 -0.767420 1.762014 1.184189 15 6 0 -0.487635 -0.466753 1.269568 16 1 0 0.574160 -0.276441 1.509417 17 6 0 -2.237555 -0.423738 2.847337 18 8 0 -1.010586 -1.075416 2.471117 19 8 0 -2.270319 0.840554 2.168230 20 1 0 -2.182000 -0.215701 3.926938 21 1 0 -3.092808 -1.036088 2.523091 22 1 0 -0.898101 1.240525 -2.160316 23 1 0 0.528936 -0.927564 -1.816801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551460 0.000000 3 C 2.534941 2.604613 0.000000 4 C 1.543527 2.535378 1.551277 0.000000 5 H 1.102865 2.183557 3.286814 2.189828 0.000000 6 H 1.104831 2.180965 3.290174 2.194576 1.769926 7 H 2.189846 3.287950 2.183329 1.102877 2.318756 8 H 2.194702 3.289835 2.180909 1.104853 2.921741 9 C 2.474486 1.517258 2.408016 2.863244 2.765500 10 C 2.861799 2.407832 1.517257 2.474147 3.278910 11 H 3.503498 3.710257 1.105906 2.200510 4.180630 12 H 2.200691 1.105940 3.710285 3.503872 2.513347 13 C 2.967802 2.544474 1.555426 2.530464 3.975407 14 H 4.014179 3.367550 2.220601 3.509075 4.973486 15 C 2.530861 1.555304 2.544664 2.967750 3.492244 16 H 3.510013 2.221451 3.368986 4.014991 4.363414 17 C 3.263035 3.371350 3.368364 3.260455 4.333286 18 O 2.917113 2.481141 3.489137 3.474490 3.924471 19 O 3.477401 3.491330 2.481707 2.918001 4.558262 20 H 4.338552 4.344516 4.342072 4.336304 5.394591 21 H 2.903694 3.502900 3.498635 2.899885 3.867998 22 H 3.847187 3.446456 2.249300 3.280925 4.116393 23 H 3.280170 2.249189 3.446594 3.847818 3.297808 6 7 8 9 10 6 H 0.000000 7 H 2.921066 0.000000 8 H 2.329578 1.770061 0.000000 9 C 3.437762 3.281642 3.866193 0.000000 10 C 3.865381 2.765459 3.437542 1.342245 0.000000 11 H 4.195611 2.512895 2.526558 3.362421 2.200367 12 H 2.526351 4.181718 4.195223 2.200142 3.362152 13 C 3.365318 3.491925 2.773264 2.845492 2.451611 14 H 4.454345 4.362364 3.754827 3.352334 2.818021 15 C 2.774393 3.975747 3.364180 2.450917 2.846157 16 H 3.755816 4.975044 4.453539 2.818788 3.355232 17 C 2.826478 4.330229 2.821175 4.480180 4.479276 18 O 2.573975 4.555584 3.463663 3.750726 4.143953 19 O 3.468266 3.924721 2.573756 4.145011 3.751868 20 H 3.807894 5.391712 3.803221 5.458509 5.457907 21 H 2.258517 3.863387 2.250620 4.678505 4.676764 22 H 4.883564 3.299412 4.213631 2.162940 1.078973 23 H 4.212739 4.118126 4.883782 1.078958 2.163005 11 12 13 14 15 11 H 0.000000 12 H 4.815704 0.000000 13 C 2.201018 3.513371 0.000000 14 H 2.516980 4.264768 1.104857 0.000000 15 C 3.513306 2.201238 1.557110 2.247881 0.000000 16 H 4.265876 2.517794 2.248502 2.461892 1.105059 17 C 3.950972 3.956041 2.353995 3.115264 2.356571 18 O 4.353723 2.798363 2.384358 3.125111 1.444877 19 O 2.797439 4.356408 1.445391 2.018942 2.386338 20 H 4.813048 4.817554 3.159541 3.665387 3.161569 21 H 4.064111 4.071128 2.943574 3.876785 2.946590 22 H 2.477570 4.329489 3.281832 3.387439 3.853230 23 H 4.329788 2.477113 3.853332 4.233239 3.281987 16 17 18 19 20 16 H 0.000000 17 C 3.117286 0.000000 18 O 2.018576 1.439333 0.000000 19 O 3.126144 1.435513 2.312922 0.000000 20 H 3.666677 1.100865 2.056876 2.053419 0.000000 21 H 3.879595 1.100712 2.083241 2.079472 1.863704 22 H 4.235054 5.444309 5.179421 4.558428 6.389339 23 H 3.389651 5.446237 4.558314 5.180979 6.391124 21 22 23 21 H 0.000000 22 H 5.651019 0.000000 23 H 5.653625 2.618215 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686165 -0.770617 1.423304 2 6 0 -0.795709 -1.301962 -0.030209 3 6 0 -0.792433 1.302648 -0.031415 4 6 0 -0.683288 0.772907 1.422519 5 1 0 -1.528570 -1.156349 2.021530 6 1 0 0.236163 -1.165046 1.886325 7 1 0 -1.523803 1.162402 2.020988 8 1 0 0.240959 1.164526 1.884150 9 6 0 -2.025218 -0.669605 -0.655112 10 6 0 -2.024131 0.672639 -0.654376 11 1 0 -0.817225 2.408207 -0.043803 12 1 0 -0.823771 -2.407492 -0.041190 13 6 0 0.416932 0.776864 -0.856242 14 1 0 0.459796 1.228298 -1.863753 15 6 0 0.414992 -0.780245 -0.855427 16 1 0 0.458786 -1.233593 -1.862260 17 6 0 2.292234 0.000493 0.336142 18 8 0 1.671460 -1.158122 -0.250313 19 8 0 1.674926 1.154796 -0.253106 20 1 0 3.348971 -0.000766 0.027579 21 1 0 2.112552 0.003092 1.422085 22 1 0 -2.817394 1.311403 -1.010603 23 1 0 -2.820845 -1.306809 -1.008804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9971934 1.1859237 1.0829712 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 389.2650799792 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products\EXO_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000236 0.000943 0.000459 Ang= 0.12 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) = -0.113576880008 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 0.000543846 0.000083910 -0.000043782 2 6 0.000359419 0.001210264 0.001174406 3 6 0.000982327 0.000083238 0.001382223 4 6 0.000302565 0.000379334 -0.000161781 5 1 -0.000015759 -0.000216301 -0.000218670 6 1 0.000104457 -0.000207824 -0.000014012 7 1 -0.000190399 0.000001139 -0.000246824 8 1 -0.000149341 0.000148324 -0.000104901 9 6 -0.001483529 -0.000902041 -0.001426365 10 6 -0.000807618 -0.000953590 -0.001047881 11 1 -0.000351726 0.000446676 -0.000015298 12 1 0.000231669 -0.000472094 0.000173208 13 6 -0.001216406 -0.000672623 -0.000316647 14 1 0.000323972 0.000698227 -0.000260561 15 6 -0.001569495 -0.000802744 0.000153146 16 1 0.000695766 -0.000011850 -0.000286057 17 6 0.000127709 -0.001360625 0.000405590 18 8 0.000067619 -0.000113402 0.000341702 19 8 0.000344838 0.001770040 -0.000975519 20 1 -0.000024841 -0.000323692 -0.000684517 21 1 0.000521103 0.000150698 0.000537021 22 1 0.000697447 0.000254956 0.000819845 23 1 0.000506380 0.000809982 0.000815675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770040 RMS 0.000678661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001543621 RMS 0.000293772 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.45D-05 DEPred=-1.27D-04 R= 1.14D-01 Trust test= 1.14D-01 RLast= 1.96D-01 DXMaxT set to 9.92D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00420 0.00444 0.00685 0.01010 Eigenvalues --- 0.01135 0.02119 0.02700 0.03182 0.03560 Eigenvalues --- 0.04013 0.04419 0.04493 0.04531 0.05037 Eigenvalues --- 0.05181 0.05217 0.05365 0.06431 0.06764 Eigenvalues --- 0.07448 0.07786 0.07955 0.07984 0.08316 Eigenvalues --- 0.08416 0.08754 0.09600 0.09774 0.10448 Eigenvalues --- 0.11160 0.11730 0.12131 0.15113 0.15874 Eigenvalues --- 0.16283 0.18835 0.19490 0.22900 0.24924 Eigenvalues --- 0.25715 0.26792 0.27154 0.27462 0.27610 Eigenvalues --- 0.27941 0.29647 0.30033 0.30593 0.31320 Eigenvalues --- 0.31349 0.31463 0.31528 0.31581 0.31582 Eigenvalues --- 0.31582 0.31625 0.33689 0.37157 0.37230 Eigenvalues --- 0.37272 0.38557 0.51179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.94482916D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52773 0.49032 -0.01806 Iteration 1 RMS(Cart)= 0.00781882 RMS(Int)= 0.00012367 Iteration 2 RMS(Cart)= 0.00011201 RMS(Int)= 0.00002937 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93183 -0.00027 -0.00006 -0.00051 -0.00057 2.93126 R2 2.91684 0.00069 0.00015 0.00116 0.00130 2.91815 R3 2.08411 0.00031 0.00027 0.00021 0.00047 2.08458 R4 2.08783 0.00006 -0.00024 0.00053 0.00028 2.08811 R5 2.86720 -0.00002 -0.00168 0.00303 0.00135 2.86855 R6 2.08992 0.00054 0.00070 0.00012 0.00082 2.09074 R7 2.93910 -0.00071 -0.00023 -0.00107 -0.00130 2.93780 R8 2.93149 -0.00015 0.00003 -0.00026 -0.00023 2.93126 R9 2.86720 -0.00010 -0.00171 0.00294 0.00123 2.86843 R10 2.08986 0.00056 0.00067 0.00020 0.00087 2.09073 R11 2.93933 -0.00075 0.00003 -0.00151 -0.00148 2.93785 R12 2.08414 0.00031 0.00026 0.00022 0.00048 2.08461 R13 2.08787 0.00004 -0.00023 0.00048 0.00025 2.08812 R14 2.53648 -0.00057 -0.00296 0.00406 0.00109 2.53757 R15 2.03893 -0.00039 -0.00100 0.00082 -0.00018 2.03875 R16 2.03896 -0.00040 -0.00097 0.00078 -0.00020 2.03877 R17 2.08788 0.00073 0.00195 -0.00149 0.00047 2.08834 R18 2.94251 0.00049 0.00157 -0.00286 -0.00129 2.94122 R19 2.73139 -0.00057 -0.00149 0.00038 -0.00111 2.73028 R20 2.08826 0.00060 0.00174 -0.00141 0.00033 2.08859 R21 2.73042 -0.00013 -0.00042 -0.00037 -0.00079 2.72963 R22 2.71994 -0.00057 -0.00027 -0.00089 -0.00116 2.71879 R23 2.71273 0.00154 0.00410 -0.00217 0.00194 2.71466 R24 2.08033 -0.00073 -0.00040 -0.00094 -0.00133 2.07900 R25 2.08004 -0.00065 -0.00048 -0.00065 -0.00113 2.07891 A1 1.91999 -0.00011 -0.00009 -0.00016 -0.00024 1.91974 A2 1.91184 0.00002 0.00076 -0.00154 -0.00078 1.91106 A3 1.90637 -0.00005 -0.00028 0.00036 0.00008 1.90644 A4 1.92992 0.00011 -0.00023 0.00022 -0.00001 1.92991 A5 1.93442 0.00009 -0.00061 0.00214 0.00153 1.93595 A6 1.86029 -0.00007 0.00047 -0.00107 -0.00060 1.85969 A7 1.87585 -0.00036 -0.00051 -0.00131 -0.00182 1.87403 A8 1.93205 0.00006 -0.00010 0.00051 0.00041 1.93246 A9 1.90418 0.00035 -0.00078 0.00284 0.00205 1.90623 A10 1.97357 0.00008 0.00119 -0.00097 0.00021 1.97377 A11 1.84676 0.00004 0.00043 -0.00042 0.00002 1.84678 A12 1.92816 -0.00017 -0.00027 -0.00055 -0.00082 1.92734 A13 1.87564 -0.00033 -0.00007 -0.00149 -0.00155 1.87408 A14 1.93206 0.00006 -0.00008 0.00053 0.00045 1.93251 A15 1.90379 0.00034 -0.00086 0.00319 0.00232 1.90611 A16 1.97393 0.00007 0.00129 -0.00131 -0.00004 1.97389 A17 1.84740 0.00000 0.00016 -0.00081 -0.00064 1.84676 A18 1.92774 -0.00013 -0.00047 -0.00003 -0.00050 1.92724 A19 1.91966 -0.00010 0.00017 -0.00021 -0.00004 1.91962 A20 1.92993 0.00013 -0.00018 0.00017 -0.00001 1.92992 A21 1.93457 0.00005 -0.00074 0.00210 0.00136 1.93592 A22 1.91173 0.00002 0.00080 -0.00139 -0.00059 1.91115 A23 1.90648 -0.00002 -0.00044 0.00043 -0.00001 1.90648 A24 1.86046 -0.00008 0.00041 -0.00115 -0.00074 1.85971 A25 1.99972 0.00014 0.00093 -0.00120 -0.00028 1.99944 A26 2.07880 0.00006 0.00087 0.00016 0.00095 2.07974 A27 2.20353 -0.00016 -0.00126 0.00178 0.00044 2.20397 A28 1.99996 0.00008 0.00089 -0.00134 -0.00046 1.99950 A29 2.07895 0.00006 0.00087 0.00004 0.00082 2.07977 A30 2.20338 -0.00012 -0.00133 0.00192 0.00050 2.20389 A31 1.95586 -0.00031 -0.00154 -0.00042 -0.00195 1.95391 A32 1.91430 0.00004 -0.00049 0.00102 0.00052 1.91482 A33 1.94662 0.00025 -0.00302 0.00634 0.00329 1.94992 A34 1.99228 0.00014 -0.00162 0.00196 0.00035 1.99263 A35 1.81307 -0.00005 0.00605 -0.00828 -0.00225 1.81083 A36 1.83624 -0.00004 0.00092 -0.00074 0.00023 1.83647 A37 1.91420 -0.00005 0.00008 0.00029 0.00037 1.91457 A38 1.95698 -0.00030 -0.00121 -0.00158 -0.00278 1.95420 A39 1.94657 0.00012 -0.00326 0.00670 0.00340 1.94996 A40 1.99295 0.00004 -0.00110 0.00066 -0.00046 1.99249 A41 1.83451 0.00033 0.00099 0.00044 0.00147 1.83598 A42 1.81298 -0.00009 0.00468 -0.00629 -0.00161 1.81137 A43 1.86979 0.00019 0.00187 -0.00073 0.00128 1.87107 A44 1.87431 -0.00022 0.00172 -0.00328 -0.00159 1.87272 A45 1.91079 -0.00009 -0.00092 0.00116 0.00021 1.91100 A46 1.87408 0.00009 0.00098 -0.00161 -0.00065 1.87343 A47 1.91015 0.00027 -0.00227 0.00409 0.00179 1.91194 A48 2.01887 -0.00021 -0.00106 0.00013 -0.00093 2.01794 A49 1.91258 -0.00018 0.00222 -0.00421 -0.00183 1.91075 A50 1.91273 -0.00031 0.00170 -0.00347 -0.00159 1.91114 D1 -0.95426 -0.00015 0.00112 -0.00247 -0.00135 -0.95561 D2 -3.11736 -0.00005 0.00005 -0.00070 -0.00065 -3.11801 D3 1.04046 -0.00011 0.00096 -0.00222 -0.00124 1.03922 D4 1.17055 -0.00007 0.00127 -0.00329 -0.00202 1.16853 D5 -0.99254 0.00003 0.00021 -0.00153 -0.00132 -0.99386 D6 -3.11791 -0.00003 0.00112 -0.00304 -0.00191 -3.11982 D7 -3.08112 -0.00016 0.00211 -0.00525 -0.00314 -3.08426 D8 1.03897 -0.00006 0.00104 -0.00349 -0.00244 1.03653 D9 -1.08640 -0.00012 0.00196 -0.00500 -0.00303 -1.08943 D10 0.00109 0.00000 -0.00057 -0.00012 -0.00069 0.00040 D11 2.11476 0.00005 0.00042 -0.00188 -0.00146 2.11331 D12 -2.10904 0.00006 0.00035 -0.00189 -0.00154 -2.11057 D13 -2.11293 -0.00003 -0.00133 0.00177 0.00045 -2.11248 D14 0.00075 0.00002 -0.00033 0.00001 -0.00032 0.00043 D15 2.06013 0.00003 -0.00040 0.00000 -0.00040 2.05974 D16 2.11118 -0.00007 -0.00138 0.00162 0.00024 2.11142 D17 -2.05833 -0.00003 -0.00038 -0.00014 -0.00053 -2.05885 D18 0.00105 -0.00001 -0.00045 -0.00015 -0.00060 0.00045 D19 1.00097 0.00037 0.00100 0.00185 0.00285 1.00382 D20 -2.09253 -0.00031 -0.02431 -0.01356 -0.03785 -2.13039 D21 3.13858 0.00025 0.00127 0.00094 0.00221 3.14080 D22 0.04508 -0.00043 -0.02404 -0.01447 -0.03849 0.00659 D23 -1.03182 0.00011 0.00192 -0.00059 0.00133 -1.03049 D24 2.15786 -0.00056 -0.02338 -0.01600 -0.03937 2.11849 D25 -1.03760 0.00000 -0.00012 0.00126 0.00113 -1.03647 D26 3.01226 0.00022 0.00221 0.00137 0.00357 3.01584 D27 0.98730 0.00045 -0.00078 0.00593 0.00518 0.99247 D28 0.97592 -0.00022 -0.00086 0.00087 0.00001 0.97593 D29 -1.25740 -0.00001 0.00146 0.00099 0.00246 -1.25494 D30 3.00082 0.00022 -0.00153 0.00555 0.00406 3.00488 D31 3.11786 -0.00019 0.00069 -0.00088 -0.00020 3.11767 D32 0.88455 0.00002 0.00302 -0.00077 0.00225 0.88679 D33 -1.14042 0.00025 0.00003 0.00379 0.00385 -1.13657 D34 0.95316 0.00017 -0.00081 0.00281 0.00201 0.95517 D35 -1.17139 0.00006 -0.00121 0.00364 0.00243 -1.16896 D36 3.08008 0.00016 -0.00191 0.00556 0.00366 3.08374 D37 3.11657 0.00008 0.00069 0.00053 0.00121 3.11778 D38 0.99202 -0.00003 0.00028 0.00135 0.00163 0.99365 D39 -1.03970 0.00007 -0.00041 0.00327 0.00286 -1.03684 D40 -1.04202 0.00018 -0.00052 0.00294 0.00241 -1.03961 D41 3.11661 0.00007 -0.00093 0.00376 0.00283 3.11944 D42 1.08490 0.00016 -0.00162 0.00568 0.00406 1.08896 D43 -1.00389 -0.00027 0.00188 -0.00239 -0.00051 -1.00441 D44 2.09524 0.00029 0.02242 0.01235 0.03475 2.12999 D45 3.14159 -0.00016 0.00120 -0.00117 0.00003 -3.14156 D46 -0.04247 0.00040 0.02174 0.01357 0.03530 -0.00717 D47 1.02868 -0.00003 0.00093 0.00017 0.00110 1.02978 D48 -2.15538 0.00052 0.02147 0.01491 0.03637 -2.11901 D49 -3.01350 -0.00019 -0.00265 0.00025 -0.00240 -3.01590 D50 1.03803 -0.00016 0.00105 -0.00284 -0.00178 1.03625 D51 -0.98910 -0.00029 0.00200 -0.00631 -0.00434 -0.99343 D52 1.25625 0.00004 -0.00223 0.00087 -0.00137 1.25488 D53 -0.97540 0.00006 0.00146 -0.00221 -0.00075 -0.97616 D54 -3.00253 -0.00006 0.00242 -0.00569 -0.00331 -3.00584 D55 -0.88629 0.00003 -0.00362 0.00298 -0.00064 -0.88693 D56 -3.11795 0.00006 0.00008 -0.00010 -0.00002 -3.11797 D57 1.13812 -0.00007 0.00103 -0.00358 -0.00258 1.13554 D58 0.00208 -0.00005 -0.00200 0.00036 -0.00164 0.00044 D59 -3.09351 -0.00066 -0.02425 -0.01555 -0.03984 -3.13335 D60 3.09158 0.00069 0.02541 0.01700 0.04246 3.13404 D61 -0.00402 0.00008 0.00316 0.00109 0.00426 0.00024 D62 0.00010 0.00007 -0.00080 0.00094 0.00014 0.00024 D63 2.21328 -0.00035 -0.00322 -0.00043 -0.00364 2.20964 D64 -2.09458 -0.00024 0.00246 -0.00738 -0.00491 -2.09948 D65 -2.21114 0.00035 0.00292 -0.00087 0.00206 -2.20908 D66 0.00205 -0.00007 0.00050 -0.00224 -0.00173 0.00032 D67 1.97737 0.00004 0.00618 -0.00919 -0.00299 1.97438 D68 2.09588 0.00036 -0.00411 0.00856 0.00444 2.10033 D69 -1.97412 -0.00005 -0.00653 0.00719 0.00066 -1.97346 D70 0.00120 0.00005 -0.00085 0.00024 -0.00060 0.00060 D71 1.87850 0.00018 0.01271 -0.01019 0.00252 1.88102 D72 -2.29468 -0.00009 0.01294 -0.01240 0.00055 -2.29413 D73 -0.19577 0.00003 0.01435 -0.01432 0.00001 -0.19576 D74 -1.87984 -0.00016 -0.01156 0.00962 -0.00192 -1.88176 D75 0.19323 0.00004 -0.01258 0.01375 0.00120 0.19443 D76 2.29208 0.00020 -0.01123 0.01181 0.00060 2.29268 D77 -0.31917 -0.00001 0.02192 -0.02328 -0.00136 -0.32053 D78 -2.32785 -0.00010 0.01902 -0.01946 -0.00046 -2.32831 D79 1.75059 0.00037 0.01979 -0.01819 0.00162 1.75221 D80 0.31987 0.00007 -0.02252 0.02356 0.00106 0.32093 D81 2.32872 -0.00004 -0.01912 0.01863 -0.00047 2.32824 D82 -1.75029 -0.00007 -0.02125 0.02037 -0.00090 -1.75120 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.034189 0.001800 NO RMS Displacement 0.007816 0.001200 NO Predicted change in Energy=-9.432509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153789 -1.776382 -0.124800 2 6 0 -0.656343 -1.405498 0.037047 3 6 0 -2.075989 0.751345 -0.305439 4 6 0 -2.995497 -0.497694 -0.327506 5 1 0 -2.273269 -2.459249 -0.982866 6 1 0 -2.489723 -2.332319 0.769103 7 1 0 -3.537967 -0.538703 -1.287162 8 1 0 -3.761270 -0.399956 0.463084 9 6 0 -0.261760 -0.575625 -1.171198 10 6 0 -0.993862 0.536121 -1.347898 11 1 0 -2.663852 1.673312 -0.474089 12 1 0 -0.038684 -2.315273 0.158984 13 6 0 -1.339309 0.820187 1.061852 14 1 0 -0.769392 1.759947 1.177180 15 6 0 -0.491162 -0.468680 1.266651 16 1 0 0.571913 -0.278109 1.501384 17 6 0 -2.231429 -0.420134 2.851398 18 8 0 -1.006848 -1.073542 2.472750 19 8 0 -2.267529 0.843351 2.168799 20 1 0 -2.169729 -0.208821 3.929308 21 1 0 -3.087939 -1.033877 2.535243 22 1 0 -0.881216 1.254616 -2.144789 23 1 0 0.547028 -0.914014 -1.799926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551158 0.000000 3 C 2.535367 2.604739 0.000000 4 C 1.544217 2.535478 1.551154 0.000000 5 H 1.103114 2.182903 3.287209 2.190618 0.000000 6 H 1.104980 2.180868 3.291625 2.196408 1.769847 7 H 2.190635 3.287647 2.182976 1.103129 2.319602 8 H 2.196395 3.291382 2.180893 1.104986 2.923287 9 C 2.473163 1.517972 2.408696 2.862028 2.762187 10 C 2.861655 2.408709 1.517908 2.473159 3.277556 11 H 3.504648 3.710852 1.106368 2.201077 4.182042 12 H 2.201046 1.106374 3.710856 3.504713 2.513548 13 C 2.968786 2.543687 1.554645 2.531815 3.975909 14 H 4.014639 3.366411 2.218700 3.509497 4.972832 15 C 2.531906 1.554619 2.543935 2.968817 3.492649 16 H 3.509807 2.218987 3.366864 4.014907 4.361644 17 C 3.271573 3.372300 3.370777 3.270359 4.342962 18 O 2.925188 2.483083 3.491649 3.482494 3.932593 19 O 3.483753 3.492508 2.483345 2.925727 4.565106 20 H 4.346642 4.344200 4.343246 4.345781 5.404129 21 H 2.915438 3.505959 3.504359 2.913996 3.882327 22 H 3.858334 3.447779 2.250328 3.292915 4.132877 23 H 3.293043 2.250361 3.447772 3.858863 3.318044 6 7 8 9 10 6 H 0.000000 7 H 2.923029 0.000000 8 H 2.333346 1.769880 0.000000 9 C 3.437231 3.278466 3.866304 0.000000 10 C 3.866166 2.762500 3.437215 1.342824 0.000000 11 H 4.197729 2.513598 2.526077 3.363589 2.201276 12 H 2.525892 4.182407 4.197447 2.201255 3.363557 13 C 3.368597 3.492642 2.777259 2.845332 2.450903 14 H 4.457881 4.361396 3.758517 3.350741 2.814988 15 C 2.777580 3.976164 3.368093 2.450953 2.845734 16 H 3.758940 4.973431 4.457510 2.815355 3.351572 17 C 2.838859 4.341518 2.836347 4.481635 4.481081 18 O 2.585702 4.563941 3.475531 3.752524 4.145907 19 O 3.477556 3.932906 2.585834 4.146346 3.752836 20 H 3.820804 5.403005 3.818933 5.458026 5.457702 21 H 2.272238 3.880528 2.269157 4.683480 4.682824 22 H 4.893277 3.318108 4.222952 2.163652 1.078869 23 H 4.222955 4.134123 4.893557 1.078862 2.163692 11 12 13 14 15 11 H 0.000000 12 H 4.816753 0.000000 13 C 2.200308 3.512536 0.000000 14 H 2.514592 4.263576 1.105104 0.000000 15 C 3.512675 2.200357 1.556429 2.247709 0.000000 16 H 4.263886 2.514936 2.247713 2.461277 1.105236 17 C 3.953273 3.955853 2.353029 3.113408 2.354210 18 O 4.356000 2.798705 2.384821 3.124668 1.444460 19 O 2.798350 4.357065 1.444804 2.016897 2.385534 20 H 4.814197 4.815998 3.157650 3.662131 3.158299 21 H 4.069988 4.072657 2.943831 3.876268 2.944830 22 H 2.478778 4.331437 3.268200 3.362044 3.841850 23 H 4.331496 2.478692 3.841288 4.212622 3.268035 16 17 18 19 20 16 H 0.000000 17 C 3.114713 0.000000 18 O 2.017115 1.438720 0.000000 19 O 3.124988 1.436537 2.314343 0.000000 20 H 3.662815 1.100159 2.054652 2.053296 0.000000 21 H 3.877444 1.100112 2.082407 2.081187 1.862055 22 H 4.213717 5.439646 5.172792 4.549510 6.379387 23 H 3.362089 5.440455 4.549257 5.173088 6.379827 21 22 23 21 H 0.000000 22 H 5.657697 0.000000 23 H 5.658714 2.619498 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692068 -0.771866 1.424571 2 6 0 -0.794464 -1.302217 -0.029504 3 6 0 -0.793077 1.302521 -0.029664 4 6 0 -0.690901 0.772350 1.424488 5 1 0 -1.537598 -1.158882 2.017999 6 1 0 0.227754 -1.167112 1.892214 7 1 0 -1.535599 1.160719 2.018246 8 1 0 0.229741 1.166233 1.891680 9 6 0 -2.024015 -0.670619 -0.656823 10 6 0 -2.023399 0.672205 -0.656602 11 1 0 -0.817825 2.408540 -0.042317 12 1 0 -0.820634 -2.408212 -0.041870 13 6 0 0.417444 0.777542 -0.851831 14 1 0 0.459916 1.229840 -1.859243 15 6 0 0.416787 -0.778887 -0.851597 16 1 0 0.459204 -1.231436 -1.859042 17 6 0 2.294590 0.000501 0.335297 18 8 0 1.674521 -1.157897 -0.250829 19 8 0 1.675990 1.156445 -0.251870 20 1 0 3.349767 -0.000461 0.023925 21 1 0 2.119105 0.000842 1.421322 22 1 0 -2.801123 1.310927 -1.045368 23 1 0 -2.802175 -1.308570 -1.045961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954814 1.1844977 1.0818965 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 389.1725559773 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products\EXO_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000270 0.001000 -0.000258 Ang= -0.12 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) = -0.113653245519 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 0.000281931 0.000175109 0.000213579 2 6 -0.000254098 0.000488340 0.000012052 3 6 0.000295872 -0.000435801 0.000200663 4 6 0.000251877 0.000227831 0.000192767 5 1 -0.000082347 -0.000118294 -0.000156196 6 1 0.000010769 0.000012368 -0.000091614 7 1 -0.000111289 -0.000060782 -0.000156185 8 1 0.000024512 -0.000015374 -0.000101161 9 6 -0.000136403 0.001015718 0.000246240 10 6 0.000877707 -0.000426899 0.000467201 11 1 -0.000279701 0.000222538 -0.000040391 12 1 0.000091306 -0.000338856 0.000060252 13 6 -0.000923686 -0.000157354 -0.000173780 14 1 0.000503763 0.000694550 -0.000304955 15 6 -0.000643122 -0.000705186 0.000020620 16 1 0.000807055 0.000102952 -0.000239413 17 6 -0.000242180 -0.001010586 0.000575638 18 8 -0.000006339 -0.000100184 -0.000140983 19 8 0.000053226 0.000838202 -0.000756528 20 1 -0.000125616 -0.000165019 -0.000263352 21 1 0.000308054 0.000186129 0.000266593 22 1 -0.000178778 -0.000470039 0.000129263 23 1 -0.000522514 0.000040639 0.000039690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015718 RMS 0.000390434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092271 RMS 0.000208879 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 4 5 6 7 DE= -7.64D-05 DEPred=-9.43D-05 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.6689D+00 3.3016D-01 Trust test= 8.10D-01 RLast= 1.10D-01 DXMaxT set to 9.92D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00263 0.00420 0.00442 0.00685 0.01093 Eigenvalues --- 0.01432 0.02098 0.02837 0.03179 0.03559 Eigenvalues --- 0.03997 0.04381 0.04435 0.04702 0.05034 Eigenvalues --- 0.05211 0.05231 0.05466 0.06128 0.06760 Eigenvalues --- 0.07591 0.07787 0.07956 0.07974 0.08064 Eigenvalues --- 0.08333 0.08883 0.09695 0.09903 0.10443 Eigenvalues --- 0.11166 0.11741 0.12163 0.15153 0.15995 Eigenvalues --- 0.16213 0.18845 0.19480 0.23469 0.25017 Eigenvalues --- 0.25722 0.26755 0.27161 0.27480 0.27602 Eigenvalues --- 0.27896 0.29557 0.29789 0.30596 0.31068 Eigenvalues --- 0.31461 0.31526 0.31570 0.31581 0.31582 Eigenvalues --- 0.31582 0.33352 0.35022 0.37205 0.37230 Eigenvalues --- 0.37433 0.38812 0.51827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.33427018D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.69526 0.14637 0.09970 0.05868 Iteration 1 RMS(Cart)= 0.00202137 RMS(Int)= 0.00002969 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00002931 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93126 -0.00024 0.00011 -0.00103 -0.00092 2.93035 R2 2.91815 -0.00006 -0.00002 -0.00023 -0.00024 2.91791 R3 2.08458 0.00020 0.00009 0.00054 0.00063 2.08521 R4 2.08811 -0.00008 -0.00015 0.00006 -0.00009 2.08802 R5 2.86855 -0.00026 -0.00099 0.00076 -0.00024 2.86831 R6 2.09074 0.00034 0.00032 0.00076 0.00108 2.09183 R7 2.93780 -0.00057 0.00010 -0.00160 -0.00150 2.93631 R8 2.93126 -0.00023 0.00005 -0.00084 -0.00079 2.93047 R9 2.86843 -0.00025 -0.00102 0.00081 -0.00022 2.86821 R10 2.09073 0.00034 0.00030 0.00080 0.00110 2.09183 R11 2.93785 -0.00059 0.00037 -0.00191 -0.00154 2.93631 R12 2.08461 0.00019 0.00008 0.00053 0.00060 2.08521 R13 2.08812 -0.00009 -0.00013 0.00002 -0.00011 2.08801 R14 2.53757 -0.00109 -0.00022 -0.00273 -0.00296 2.53461 R15 2.03875 -0.00043 -0.00047 -0.00050 -0.00096 2.03779 R16 2.03877 -0.00043 -0.00045 -0.00051 -0.00096 2.03780 R17 2.08834 0.00082 0.00098 0.00117 0.00215 2.09049 R18 2.94122 0.00044 0.00114 -0.00018 0.00096 2.94218 R19 2.73028 -0.00019 -0.00126 0.00055 -0.00071 2.72958 R20 2.08859 0.00074 0.00086 0.00107 0.00194 2.09053 R21 2.72963 -0.00001 -0.00060 0.00044 -0.00017 2.72947 R22 2.71879 0.00003 -0.00048 0.00045 -0.00002 2.71877 R23 2.71466 0.00109 0.00132 0.00361 0.00494 2.71960 R24 2.07900 -0.00030 -0.00014 -0.00096 -0.00110 2.07790 R25 2.07891 -0.00042 -0.00018 -0.00110 -0.00129 2.07762 A1 1.91974 -0.00004 0.00016 -0.00032 -0.00016 1.91959 A2 1.91106 0.00005 0.00046 -0.00038 0.00009 1.91114 A3 1.90644 0.00002 -0.00022 0.00046 0.00024 1.90668 A4 1.92991 -0.00008 -0.00012 -0.00030 -0.00042 1.92949 A5 1.93595 0.00008 -0.00057 0.00106 0.00049 1.93644 A6 1.85969 -0.00002 0.00030 -0.00053 -0.00023 1.85945 A7 1.87403 -0.00002 0.00035 -0.00052 -0.00017 1.87386 A8 1.93246 -0.00009 -0.00037 -0.00050 -0.00087 1.93159 A9 1.90623 0.00018 -0.00080 0.00183 0.00103 1.90726 A10 1.97377 0.00012 0.00073 -0.00005 0.00068 1.97446 A11 1.84678 -0.00019 -0.00022 -0.00069 -0.00090 1.84588 A12 1.92734 0.00000 0.00026 0.00000 0.00026 1.92759 A13 1.87408 -0.00002 0.00035 -0.00034 0.00001 1.87409 A14 1.93251 -0.00009 -0.00036 -0.00050 -0.00086 1.93165 A15 1.90611 0.00018 -0.00087 0.00205 0.00118 1.90729 A16 1.97389 0.00013 0.00081 -0.00021 0.00059 1.97449 A17 1.84676 -0.00020 -0.00007 -0.00119 -0.00125 1.84550 A18 1.92724 0.00001 0.00011 0.00025 0.00036 1.92760 A19 1.91962 -0.00003 0.00021 -0.00020 0.00001 1.91963 A20 1.92992 -0.00008 -0.00012 -0.00028 -0.00041 1.92951 A21 1.93592 0.00007 -0.00056 0.00097 0.00042 1.93634 A22 1.91115 0.00005 0.00041 -0.00027 0.00014 1.91129 A23 1.90648 0.00002 -0.00024 0.00040 0.00015 1.90663 A24 1.85971 -0.00002 0.00030 -0.00063 -0.00032 1.85939 A25 1.99944 0.00018 0.00040 0.00000 0.00041 1.99985 A26 2.07974 -0.00002 0.00020 0.00021 0.00046 2.08020 A27 2.20397 -0.00017 -0.00078 -0.00022 -0.00095 2.20302 A28 1.99950 0.00016 0.00041 -0.00008 0.00033 1.99983 A29 2.07977 -0.00001 0.00025 0.00017 0.00045 2.08022 A30 2.20389 -0.00015 -0.00080 -0.00012 -0.00089 2.20300 A31 1.95391 -0.00012 -0.00051 -0.00196 -0.00246 1.95145 A32 1.91482 -0.00007 -0.00018 -0.00008 -0.00027 1.91455 A33 1.94992 0.00001 -0.00234 0.00292 0.00056 1.95048 A34 1.99263 0.00008 -0.00095 0.00072 -0.00022 1.99241 A35 1.81083 0.00013 0.00367 -0.00114 0.00251 1.81333 A36 1.83647 -0.00001 0.00040 -0.00022 0.00024 1.83671 A37 1.91457 -0.00010 0.00010 -0.00025 -0.00014 1.91442 A38 1.95420 -0.00012 -0.00025 -0.00265 -0.00289 1.95131 A39 1.94996 -0.00005 -0.00240 0.00295 0.00050 1.95046 A40 1.99249 0.00005 -0.00054 0.00008 -0.00047 1.99202 A41 1.83598 0.00014 0.00030 0.00079 0.00115 1.83713 A42 1.81137 0.00011 0.00281 -0.00053 0.00228 1.81364 A43 1.87107 -0.00010 0.00114 -0.00104 0.00026 1.87133 A44 1.87272 0.00006 0.00109 -0.00077 0.00028 1.87300 A45 1.91100 0.00000 -0.00059 0.00080 0.00019 1.91119 A46 1.87343 0.00012 0.00054 -0.00015 0.00035 1.87378 A47 1.91194 0.00007 -0.00163 0.00210 0.00044 1.91238 A48 2.01794 -0.00015 -0.00037 -0.00105 -0.00141 2.01653 A49 1.91075 0.00005 0.00116 -0.00173 -0.00038 1.91037 A50 1.91114 -0.00006 0.00093 -0.00186 -0.00074 1.91040 D1 -0.95561 0.00017 0.00085 -0.00024 0.00061 -0.95500 D2 -3.11801 0.00009 -0.00006 0.00048 0.00042 -3.11758 D3 1.03922 0.00002 0.00038 -0.00040 -0.00002 1.03920 D4 1.16853 0.00008 0.00110 -0.00105 0.00004 1.16858 D5 -0.99386 0.00000 0.00019 -0.00033 -0.00014 -0.99401 D6 -3.11982 -0.00007 0.00063 -0.00122 -0.00059 -3.12041 D7 -3.08426 0.00009 0.00159 -0.00164 -0.00005 -3.08432 D8 1.03653 0.00001 0.00068 -0.00092 -0.00024 1.03628 D9 -1.08943 -0.00005 0.00112 -0.00181 -0.00068 -1.09011 D10 0.00040 0.00000 0.00003 -0.00059 -0.00057 -0.00017 D11 2.11331 -0.00001 0.00060 -0.00125 -0.00065 2.11266 D12 -2.11057 -0.00004 0.00055 -0.00159 -0.00104 -2.11162 D13 -2.11248 0.00001 -0.00058 0.00028 -0.00030 -2.11277 D14 0.00043 0.00000 0.00000 -0.00038 -0.00038 0.00005 D15 2.05974 -0.00003 -0.00005 -0.00072 -0.00077 2.05896 D16 2.11142 0.00004 -0.00051 0.00047 -0.00005 2.11138 D17 -2.05885 0.00003 0.00006 -0.00019 -0.00013 -2.05898 D18 0.00045 0.00000 0.00001 -0.00054 -0.00052 -0.00007 D19 1.00382 -0.00004 -0.00079 0.00158 0.00079 1.00462 D20 -2.13039 0.00015 0.00507 0.00277 0.00784 -2.12254 D21 3.14080 -0.00009 -0.00054 0.00055 0.00002 3.14082 D22 0.00659 0.00010 0.00532 0.00174 0.00707 0.01366 D23 -1.03049 -0.00014 0.00007 0.00006 0.00013 -1.03035 D24 2.11849 0.00005 0.00593 0.00125 0.00719 2.12567 D25 -1.03647 -0.00001 -0.00015 0.00064 0.00048 -1.03600 D26 3.01584 0.00009 0.00067 0.00275 0.00342 3.01926 D27 0.99247 0.00007 -0.00114 0.00321 0.00210 0.99457 D28 0.97593 -0.00005 -0.00024 0.00055 0.00030 0.97624 D29 -1.25494 0.00005 0.00058 0.00267 0.00325 -1.25169 D30 3.00488 0.00003 -0.00123 0.00313 0.00193 3.00681 D31 3.11767 -0.00002 0.00066 0.00006 0.00071 3.11838 D32 0.88679 0.00008 0.00148 0.00218 0.00366 0.89045 D33 -1.13657 0.00006 -0.00033 0.00264 0.00234 -1.13423 D34 0.95517 -0.00017 -0.00087 0.00076 -0.00011 0.95506 D35 -1.16896 -0.00008 -0.00112 0.00142 0.00030 -1.16867 D36 3.08374 -0.00009 -0.00158 0.00210 0.00052 3.08425 D37 3.11778 -0.00008 0.00014 -0.00004 0.00009 3.11787 D38 0.99365 0.00000 -0.00011 0.00061 0.00050 0.99415 D39 -1.03684 -0.00001 -0.00058 0.00129 0.00072 -1.03612 D40 -1.03961 -0.00001 -0.00054 0.00131 0.00076 -1.03884 D41 3.11944 0.00008 -0.00079 0.00196 0.00117 3.12062 D42 1.08896 0.00007 -0.00125 0.00265 0.00139 1.09035 D43 -1.00441 0.00005 0.00075 0.00023 0.00098 -1.00342 D44 2.12999 -0.00014 -0.00462 -0.00377 -0.00839 2.12160 D45 -3.14156 0.00010 0.00044 0.00124 0.00168 -3.13988 D46 -0.00717 -0.00009 -0.00493 -0.00276 -0.00769 -0.01486 D47 1.02978 0.00015 -0.00012 0.00185 0.00172 1.03150 D48 -2.11901 -0.00005 -0.00549 -0.00216 -0.00765 -2.12666 D49 -3.01590 -0.00009 -0.00129 -0.00156 -0.00285 -3.01875 D50 1.03625 -0.00004 0.00048 -0.00095 -0.00046 1.03578 D51 -0.99343 0.00001 0.00148 -0.00237 -0.00092 -0.99436 D52 1.25488 -0.00004 -0.00124 -0.00153 -0.00277 1.25211 D53 -0.97616 0.00001 0.00052 -0.00091 -0.00038 -0.97654 D54 -3.00584 0.00005 0.00152 -0.00233 -0.00084 -3.00668 D55 -0.88693 -0.00007 -0.00224 -0.00067 -0.00291 -0.88984 D56 -3.11797 -0.00002 -0.00048 -0.00006 -0.00053 -3.11849 D57 1.13554 0.00002 0.00053 -0.00148 -0.00099 1.13455 D58 0.00044 -0.00001 0.00004 -0.00130 -0.00127 -0.00082 D59 -3.13335 0.00021 0.00584 0.00304 0.00887 -3.12448 D60 3.13404 -0.00021 -0.00631 -0.00259 -0.00889 3.12515 D61 0.00024 0.00000 -0.00050 0.00175 0.00125 0.00149 D62 0.00024 0.00002 -0.00020 0.00001 -0.00019 0.00005 D63 2.20964 -0.00018 -0.00087 -0.00369 -0.00456 2.20508 D64 -2.09948 0.00006 0.00242 -0.00381 -0.00137 -2.10085 D65 -2.20908 0.00019 0.00135 0.00215 0.00351 -2.20557 D66 0.00032 -0.00001 0.00068 -0.00155 -0.00086 -0.00054 D67 1.97438 0.00022 0.00397 -0.00166 0.00233 1.97671 D68 2.10033 0.00000 -0.00283 0.00330 0.00046 2.10079 D69 -1.97346 -0.00021 -0.00350 -0.00040 -0.00391 -1.97737 D70 0.00060 0.00003 -0.00021 -0.00051 -0.00071 -0.00011 D71 1.88102 -0.00005 0.00647 -0.00471 0.00178 1.88279 D72 -2.29413 -0.00011 0.00686 -0.00623 0.00065 -2.29348 D73 -0.19576 0.00004 0.00768 -0.00603 0.00166 -0.19410 D74 -1.88176 0.00006 -0.00626 0.00536 -0.00088 -1.88265 D75 0.19443 0.00000 -0.00723 0.00711 -0.00009 0.19434 D76 2.29268 0.00017 -0.00639 0.00731 0.00093 2.29361 D77 -0.32053 0.00007 0.01221 -0.01094 0.00125 -0.31928 D78 -2.32831 -0.00005 0.01048 -0.00988 0.00058 -2.32773 D79 1.75221 0.00010 0.01059 -0.00859 0.00203 1.75424 D80 0.32093 -0.00005 -0.01237 0.01063 -0.00171 0.31923 D81 2.32824 0.00003 -0.01027 0.00916 -0.00108 2.32716 D82 -1.75120 -0.00003 -0.01142 0.00912 -0.00232 -1.75352 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.010054 0.001800 NO RMS Displacement 0.002022 0.001200 NO Predicted change in Energy=-1.662228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153598 -1.775917 -0.125786 2 6 0 -0.656919 -1.404958 0.038309 3 6 0 -2.075839 0.751497 -0.304738 4 6 0 -2.994943 -0.497275 -0.329341 5 1 0 -2.271916 -2.458309 -0.984815 6 1 0 -2.490802 -2.332747 0.767022 7 1 0 -3.535451 -0.538124 -1.290476 8 1 0 -3.762685 -0.399937 0.459305 9 6 0 -0.261196 -0.574041 -1.168683 10 6 0 -0.991652 0.536951 -1.345027 11 1 0 -2.664570 1.673488 -0.474046 12 1 0 -0.039710 -2.315707 0.160461 13 6 0 -1.340523 0.820466 1.062355 14 1 0 -0.769094 1.761007 1.174690 15 6 0 -0.492201 -0.468840 1.267507 16 1 0 0.572628 -0.277660 1.498591 17 6 0 -2.230529 -0.420922 2.853808 18 8 0 -1.006198 -1.074116 2.474014 19 8 0 -2.268685 0.844199 2.168850 20 1 0 -2.167921 -0.209057 3.930962 21 1 0 -3.086789 -1.035288 2.540563 22 1 0 -0.882203 1.251146 -2.145529 23 1 0 0.543174 -0.914851 -1.800887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550672 0.000000 3 C 2.534934 2.604096 0.000000 4 C 1.544092 2.534840 1.550738 0.000000 5 H 1.103445 2.182784 3.286915 2.190450 0.000000 6 H 1.104931 2.180583 3.291417 2.196617 1.769918 7 H 2.190468 3.286794 2.182950 1.103448 2.318849 8 H 2.196545 3.291366 2.180599 1.104927 2.923144 9 C 2.472514 1.517844 2.407568 2.860727 2.761751 10 C 2.861123 2.407629 1.517792 2.472734 3.277257 11 H 3.504393 3.710796 1.106949 2.200522 4.181724 12 H 2.200416 1.106947 3.710791 3.504283 2.512913 13 C 2.968833 2.543325 1.553831 2.531869 3.976024 14 H 4.014712 3.365602 2.217070 3.509465 4.972380 15 C 2.531788 1.553827 2.543440 2.968913 3.492610 16 H 3.509370 2.216983 3.365343 4.014614 4.360501 17 C 3.274127 3.372182 3.372671 3.274537 4.345996 18 O 2.927116 2.482763 3.492629 3.485204 3.934657 19 O 3.484767 3.492234 2.482825 2.927107 4.566418 20 H 4.348845 4.343508 4.344226 4.349393 5.406923 21 H 2.920410 3.507450 3.508613 2.921343 3.888097 22 H 3.854726 3.445982 2.250094 3.289252 4.127786 23 H 3.289373 2.250127 3.445926 3.854619 3.312547 6 7 8 9 10 6 H 0.000000 7 H 2.923227 0.000000 8 H 2.334123 1.769876 0.000000 9 C 3.436735 3.276716 3.865369 0.000000 10 C 3.865665 2.762186 3.436858 1.341255 0.000000 11 H 4.197662 2.513209 2.525092 3.363052 2.202040 12 H 2.525086 4.181533 4.197621 2.202063 3.363086 13 C 3.369439 3.492748 2.778475 2.843788 2.448996 14 H 4.459741 4.360708 3.760723 3.346910 2.810127 15 C 2.778316 3.976109 3.369570 2.449378 2.843660 16 H 3.760742 4.972228 4.459821 2.810242 3.346151 17 C 2.842093 4.346452 2.842813 4.481312 4.481356 18 O 2.588826 4.566814 3.480199 3.751579 4.144975 19 O 3.479575 3.934774 2.588910 4.144942 3.751338 20 H 3.824242 5.407572 3.825195 5.456666 5.456757 21 H 2.276851 3.889130 2.278628 4.685642 4.686080 22 H 4.890279 3.312450 4.220001 2.161293 1.078359 23 H 4.220142 4.127665 4.890196 1.078352 2.161302 11 12 13 14 15 11 H 0.000000 12 H 4.817278 0.000000 13 C 2.200290 3.512992 0.000000 14 H 2.513727 4.263831 1.106240 0.000000 15 C 3.513085 2.200276 1.556935 2.248889 0.000000 16 H 4.263535 2.513800 2.248628 2.461969 1.106260 17 C 3.955952 3.955252 2.354243 3.117057 2.353812 18 O 4.357819 2.797888 2.386209 3.127680 1.444372 19 O 2.798097 4.357403 1.444430 2.019322 2.385871 20 H 4.816092 4.814970 3.158071 3.665366 3.157454 21 H 4.074753 4.072966 2.945907 3.880282 2.945067 22 H 2.479729 4.330107 3.268954 3.361042 3.841779 23 H 4.330084 2.479726 3.841588 4.211451 3.268940 16 17 18 19 20 16 H 0.000000 17 C 3.116862 0.000000 18 O 2.019526 1.438712 0.000000 19 O 3.127438 1.439151 2.316663 0.000000 20 H 3.664934 1.099577 2.054416 2.055369 0.000000 21 H 3.879567 1.099431 2.082017 2.083251 1.860157 22 H 4.211104 5.441246 5.173238 4.549923 6.380361 23 H 3.360571 5.440917 4.549802 5.172969 6.379834 21 22 23 21 H 0.000000 22 H 5.661046 0.000000 23 H 5.660330 2.615726 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693550 -0.772429 1.424108 2 6 0 -0.793026 -1.302092 -0.029903 3 6 0 -0.793680 1.302004 -0.029369 4 6 0 -0.694082 0.771663 1.424456 5 1 0 -1.540145 -1.160221 2.016126 6 1 0 0.225504 -1.167283 1.893471 7 1 0 -1.540909 1.158628 2.016691 8 1 0 0.224696 1.166839 1.894079 9 6 0 -2.021715 -0.670807 -0.658914 10 6 0 -2.021769 0.670448 -0.659150 11 1 0 -0.819481 2.408594 -0.040819 12 1 0 -0.818365 -2.408684 -0.041812 13 6 0 0.417339 0.778838 -0.850418 14 1 0 0.456594 1.231759 -1.858926 15 6 0 0.417783 -0.778097 -0.850723 16 1 0 0.456755 -1.230209 -1.859627 17 6 0 2.296092 0.000023 0.335411 18 8 0 1.675667 -1.158005 -0.251048 19 8 0 1.675133 1.158658 -0.250361 20 1 0 3.350443 -0.000214 0.023302 21 1 0 2.123177 -0.001176 1.421159 22 1 0 -2.802858 1.307574 -1.042332 23 1 0 -2.802159 -1.308152 -1.043025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952426 1.1844662 1.0817455 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 389.1587967752 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products\EXO_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000201 0.000281 -0.000263 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) = -0.113668799271 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 0.000033106 -0.000005695 0.000085153 2 6 0.000059642 0.000003536 0.000031226 3 6 0.000048866 0.000062968 0.000076873 4 6 0.000005959 0.000075783 0.000092404 5 1 -0.000063355 -0.000059270 -0.000043225 6 1 -0.000011447 0.000036599 -0.000068678 7 1 -0.000057382 -0.000034441 -0.000044182 8 1 0.000036591 -0.000030274 -0.000051714 9 6 0.000638610 -0.000750945 0.000168064 10 6 -0.000580652 0.000756957 -0.000252646 11 1 -0.000085833 0.000057468 -0.000021290 12 1 0.000031130 -0.000102972 0.000005570 13 6 -0.000480779 -0.000036451 0.000271735 14 1 0.000200606 0.000214771 -0.000056576 15 6 -0.000132414 -0.000321108 0.000178753 16 1 0.000279954 0.000062448 -0.000007992 17 6 -0.000014188 0.000072908 -0.000121926 18 8 -0.000105552 0.000333712 -0.000289908 19 8 0.000196627 -0.000544952 0.000000756 20 1 -0.000049830 0.000037238 -0.000101274 21 1 0.000115089 0.000193915 0.000012725 22 1 -0.000021464 0.000016620 0.000082669 23 1 -0.000043282 -0.000038813 0.000053480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756957 RMS 0.000219864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937655 RMS 0.000108921 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 3 4 5 6 7 8 DE= -1.56D-05 DEPred=-1.66D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.6689D+00 8.4136D-02 Trust test= 9.36D-01 RLast= 2.80D-02 DXMaxT set to 9.92D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00421 0.00445 0.00685 0.01100 Eigenvalues --- 0.01457 0.02092 0.02679 0.03179 0.03563 Eigenvalues --- 0.04044 0.04421 0.04430 0.04788 0.05038 Eigenvalues --- 0.05216 0.05234 0.05441 0.06327 0.06743 Eigenvalues --- 0.07487 0.07786 0.07956 0.07987 0.08280 Eigenvalues --- 0.08352 0.08922 0.09634 0.09870 0.10453 Eigenvalues --- 0.11259 0.11750 0.12167 0.15332 0.15982 Eigenvalues --- 0.16260 0.18873 0.20191 0.24139 0.25539 Eigenvalues --- 0.25729 0.26635 0.27150 0.27246 0.27639 Eigenvalues --- 0.27982 0.28585 0.29731 0.30392 0.31459 Eigenvalues --- 0.31471 0.31525 0.31575 0.31582 0.31582 Eigenvalues --- 0.31621 0.32979 0.34285 0.37229 0.37231 Eigenvalues --- 0.37321 0.40952 0.61187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.05235070D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79906 0.15581 0.01648 -0.02220 0.05084 Iteration 1 RMS(Cart)= 0.00145241 RMS(Int)= 0.00001712 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00001703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93035 0.00009 0.00017 -0.00014 0.00003 2.93037 R2 2.91791 0.00011 0.00026 -0.00028 -0.00001 2.91790 R3 2.08521 0.00008 -0.00002 0.00034 0.00033 2.08553 R4 2.08802 -0.00007 0.00000 -0.00021 -0.00021 2.08781 R5 2.86831 -0.00007 -0.00012 -0.00008 -0.00021 2.86810 R6 2.09183 0.00010 0.00006 0.00043 0.00049 2.09231 R7 2.93631 -0.00002 0.00017 -0.00059 -0.00041 2.93589 R8 2.93047 0.00004 0.00014 -0.00034 -0.00019 2.93028 R9 2.86821 -0.00003 -0.00018 0.00011 -0.00007 2.86814 R10 2.09183 0.00010 0.00006 0.00042 0.00047 2.09231 R11 2.93631 -0.00002 0.00030 -0.00067 -0.00037 2.93595 R12 2.08521 0.00007 -0.00002 0.00032 0.00030 2.08551 R13 2.08801 -0.00007 0.00001 -0.00021 -0.00020 2.08781 R14 2.53461 0.00094 0.00126 0.00027 0.00152 2.53613 R15 2.03779 -0.00005 -0.00001 -0.00035 -0.00036 2.03743 R16 2.03780 -0.00005 0.00000 -0.00036 -0.00036 2.03744 R17 2.09049 0.00028 0.00004 0.00115 0.00118 2.09167 R18 2.94218 0.00018 0.00013 0.00049 0.00062 2.94281 R19 2.72958 -0.00028 -0.00078 -0.00008 -0.00086 2.72872 R20 2.09053 0.00028 0.00001 0.00113 0.00114 2.09167 R21 2.72947 -0.00032 -0.00052 -0.00035 -0.00088 2.72859 R22 2.71877 -0.00012 -0.00056 0.00019 -0.00036 2.71841 R23 2.71960 -0.00047 -0.00040 -0.00088 -0.00128 2.71832 R24 2.07790 -0.00009 -0.00008 -0.00036 -0.00044 2.07746 R25 2.07762 -0.00020 -0.00001 -0.00071 -0.00072 2.07690 A1 1.91959 0.00006 0.00013 0.00014 0.00027 1.91986 A2 1.91114 0.00002 0.00004 0.00042 0.00046 1.91161 A3 1.90668 0.00000 -0.00015 0.00022 0.00007 1.90675 A4 1.92949 0.00000 0.00003 -0.00026 -0.00023 1.92926 A5 1.93644 -0.00007 -0.00012 -0.00017 -0.00029 1.93615 A6 1.85945 0.00000 0.00007 -0.00036 -0.00029 1.85916 A7 1.87386 0.00003 0.00006 0.00003 0.00009 1.87395 A8 1.93159 0.00002 -0.00002 -0.00026 -0.00028 1.93131 A9 1.90726 -0.00008 -0.00027 0.00045 0.00018 1.90744 A10 1.97446 -0.00002 0.00024 0.00011 0.00035 1.97481 A11 1.84588 -0.00001 -0.00008 -0.00056 -0.00063 1.84525 A12 1.92759 0.00005 0.00005 0.00023 0.00028 1.92787 A13 1.87409 0.00002 -0.00002 -0.00028 -0.00029 1.87380 A14 1.93165 0.00001 -0.00001 -0.00033 -0.00034 1.93131 A15 1.90729 -0.00007 -0.00030 0.00045 0.00015 1.90744 A16 1.97449 -0.00002 0.00025 0.00009 0.00034 1.97483 A17 1.84550 0.00001 0.00004 -0.00016 -0.00012 1.84539 A18 1.92760 0.00005 0.00001 0.00024 0.00025 1.92786 A19 1.91963 0.00007 0.00012 0.00004 0.00016 1.91979 A20 1.92951 -0.00001 0.00002 -0.00028 -0.00026 1.92925 A21 1.93634 -0.00006 -0.00010 -0.00001 -0.00012 1.93623 A22 1.91129 0.00001 0.00002 0.00027 0.00029 1.91158 A23 1.90663 -0.00001 -0.00013 0.00029 0.00015 1.90678 A24 1.85939 0.00000 0.00008 -0.00030 -0.00022 1.85917 A25 1.99985 -0.00008 -0.00001 -0.00007 -0.00008 1.99977 A26 2.08020 -0.00002 0.00008 -0.00013 -0.00004 2.08016 A27 2.20302 0.00010 -0.00008 0.00018 0.00010 2.20312 A28 1.99983 -0.00007 -0.00001 -0.00002 -0.00003 1.99981 A29 2.08022 -0.00002 0.00009 -0.00013 -0.00004 2.08018 A30 2.20300 0.00009 -0.00008 0.00019 0.00011 2.20310 A31 1.95145 -0.00003 0.00002 -0.00075 -0.00073 1.95072 A32 1.91455 0.00004 0.00012 -0.00001 0.00010 1.91465 A33 1.95048 -0.00003 -0.00070 0.00053 -0.00018 1.95029 A34 1.99241 0.00000 -0.00031 -0.00004 -0.00034 1.99207 A35 1.81333 0.00007 0.00073 0.00075 0.00146 1.81480 A36 1.83671 -0.00006 0.00013 -0.00039 -0.00023 1.83648 A37 1.91442 0.00007 0.00017 0.00000 0.00017 1.91459 A38 1.95131 -0.00004 0.00008 -0.00075 -0.00067 1.95064 A39 1.95046 -0.00001 -0.00067 0.00057 -0.00013 1.95034 A40 1.99202 0.00002 -0.00020 0.00013 -0.00008 1.99194 A41 1.83713 -0.00014 0.00010 -0.00074 -0.00061 1.83652 A42 1.81364 0.00008 0.00050 0.00086 0.00136 1.81500 A43 1.87133 -0.00001 0.00072 -0.00126 -0.00045 1.87089 A44 1.87300 0.00007 0.00014 0.00062 0.00074 1.87373 A45 1.91119 0.00008 -0.00027 0.00090 0.00061 1.91179 A46 1.87378 -0.00006 0.00003 -0.00022 -0.00021 1.87357 A47 1.91238 -0.00008 -0.00057 -0.00003 -0.00061 1.91177 A48 2.01653 0.00001 0.00002 -0.00013 -0.00010 2.01643 A49 1.91037 0.00009 0.00018 -0.00029 0.00000 1.91037 A50 1.91040 0.00012 0.00022 -0.00039 -0.00005 1.91035 D1 -0.95500 -0.00004 0.00005 -0.00016 -0.00011 -0.95511 D2 -3.11758 -0.00005 -0.00028 -0.00016 -0.00043 -3.11801 D3 1.03920 -0.00008 -0.00014 -0.00057 -0.00071 1.03849 D4 1.16858 0.00000 0.00020 -0.00012 0.00008 1.16866 D5 -0.99401 0.00000 -0.00013 -0.00012 -0.00024 -0.99425 D6 -3.12041 -0.00003 0.00001 -0.00053 -0.00052 -3.12093 D7 -3.08432 0.00000 0.00022 -0.00019 0.00003 -3.08429 D8 1.03628 0.00000 -0.00011 -0.00018 -0.00029 1.03599 D9 -1.09011 -0.00003 0.00002 -0.00060 -0.00057 -1.09069 D10 -0.00017 0.00000 0.00012 0.00028 0.00040 0.00023 D11 2.11266 0.00005 0.00023 0.00046 0.00070 2.11335 D12 -2.11162 0.00001 0.00027 -0.00009 0.00018 -2.11144 D13 -2.11277 -0.00006 -0.00004 -0.00017 -0.00021 -2.11298 D14 0.00005 -0.00001 0.00008 0.00001 0.00009 0.00014 D15 2.05896 -0.00005 0.00012 -0.00054 -0.00043 2.05854 D16 2.11138 -0.00001 -0.00007 0.00054 0.00048 2.11185 D17 -2.05898 0.00004 0.00005 0.00073 0.00078 -2.05821 D18 -0.00007 0.00000 0.00009 0.00017 0.00026 0.00019 D19 1.00462 -0.00007 -0.00043 -0.00085 -0.00128 1.00334 D20 -2.12254 -0.00004 0.00001 0.00033 0.00034 -2.12220 D21 3.14082 -0.00003 -0.00026 -0.00108 -0.00134 3.13948 D22 0.01366 -0.00001 0.00019 0.00009 0.00028 0.01394 D23 -1.03035 0.00001 -0.00011 -0.00111 -0.00121 -1.03157 D24 2.12567 0.00004 0.00034 0.00007 0.00041 2.12608 D25 -1.03600 0.00008 0.00003 0.00043 0.00046 -1.03554 D26 3.01926 0.00002 0.00010 0.00083 0.00093 3.02020 D27 0.99457 -0.00004 -0.00014 -0.00013 -0.00026 0.99432 D28 0.97624 0.00008 -0.00007 0.00039 0.00032 0.97656 D29 -1.25169 0.00002 0.00000 0.00079 0.00079 -1.25090 D30 3.00681 -0.00005 -0.00025 -0.00017 -0.00040 3.00641 D31 3.11838 0.00008 0.00021 0.00031 0.00051 3.11889 D32 0.89045 0.00002 0.00027 0.00071 0.00099 0.89144 D33 -1.13423 -0.00005 0.00003 -0.00025 -0.00021 -1.13444 D34 0.95506 0.00004 -0.00011 0.00000 -0.00011 0.95495 D35 -1.16867 0.00000 -0.00022 0.00015 -0.00007 -1.16874 D36 3.08425 0.00000 -0.00025 0.00019 -0.00006 3.08420 D37 3.11787 0.00003 0.00019 -0.00028 -0.00010 3.11778 D38 0.99415 0.00000 0.00008 -0.00013 -0.00006 0.99409 D39 -1.03612 0.00000 0.00005 -0.00009 -0.00004 -1.03616 D40 -1.03884 0.00006 0.00000 0.00010 0.00010 -1.03874 D41 3.12062 0.00002 -0.00011 0.00025 0.00014 3.12076 D42 1.09035 0.00002 -0.00014 0.00030 0.00016 1.09051 D43 -1.00342 0.00002 -0.00009 -0.00086 -0.00095 -1.00438 D44 2.12160 0.00004 0.00024 0.00180 0.00203 2.12363 D45 -3.13988 0.00001 -0.00023 -0.00030 -0.00054 -3.14042 D46 -0.01486 0.00003 0.00010 0.00235 0.00245 -0.01241 D47 1.03150 -0.00004 -0.00042 -0.00055 -0.00097 1.03053 D48 -2.12666 -0.00002 -0.00009 0.00211 0.00201 -2.12465 D49 -3.01875 -0.00004 -0.00039 -0.00098 -0.00137 -3.02012 D50 1.03578 -0.00005 -0.00010 -0.00035 -0.00045 1.03534 D51 -0.99436 0.00002 0.00009 -0.00019 -0.00012 -0.99447 D52 1.25211 -0.00003 -0.00025 -0.00079 -0.00104 1.25107 D53 -0.97654 -0.00004 0.00004 -0.00016 -0.00012 -0.97665 D54 -3.00668 0.00002 0.00023 0.00000 0.00021 -3.00647 D55 -0.88984 -0.00003 -0.00059 -0.00094 -0.00153 -0.89137 D56 -3.11849 -0.00005 -0.00030 -0.00031 -0.00060 -3.11910 D57 1.13455 0.00002 -0.00011 -0.00015 -0.00028 1.13428 D58 -0.00082 0.00002 0.00037 0.00117 0.00155 0.00072 D59 -3.12448 0.00001 0.00001 -0.00170 -0.00168 -3.12616 D60 3.12515 -0.00001 -0.00010 -0.00011 -0.00021 3.12494 D61 0.00149 -0.00003 -0.00046 -0.00297 -0.00344 -0.00194 D62 0.00005 -0.00001 0.00007 0.00010 0.00017 0.00022 D63 2.20508 0.00002 0.00016 -0.00081 -0.00065 2.20443 D64 -2.10085 0.00004 0.00073 -0.00016 0.00058 -2.10027 D65 -2.20557 -0.00001 0.00018 0.00114 0.00132 -2.20425 D66 -0.00054 0.00002 0.00027 0.00024 0.00051 -0.00004 D67 1.97671 0.00004 0.00083 0.00089 0.00173 1.97845 D68 2.10079 -0.00006 -0.00062 0.00050 -0.00013 2.10066 D69 -1.97737 -0.00003 -0.00053 -0.00041 -0.00094 -1.97831 D70 -0.00011 -0.00001 0.00003 0.00025 0.00028 0.00017 D71 1.88279 -0.00001 0.00269 -0.00525 -0.00255 1.88024 D72 -2.29348 -0.00001 0.00278 -0.00541 -0.00262 -2.29610 D73 -0.19410 -0.00001 0.00284 -0.00529 -0.00244 -0.19653 D74 -1.88265 0.00000 -0.00282 0.00495 0.00214 -1.88051 D75 0.19434 0.00000 -0.00292 0.00481 0.00190 0.19624 D76 2.29361 0.00000 -0.00285 0.00502 0.00217 2.29578 D77 -0.31928 -0.00002 0.00470 -0.00819 -0.00350 -0.32278 D78 -2.32773 0.00002 0.00423 -0.00762 -0.00340 -2.33113 D79 1.75424 -0.00009 0.00429 -0.00846 -0.00416 1.75008 D80 0.31923 0.00001 -0.00468 0.00832 0.00367 0.32289 D81 2.32716 0.00005 -0.00414 0.00831 0.00420 2.33135 D82 -1.75352 -0.00003 -0.00445 0.00799 0.00353 -1.74999 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.010658 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-3.148013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153419 -1.775880 -0.124992 2 6 0 -0.656633 -1.405198 0.038895 3 6 0 -2.076170 0.751602 -0.303941 4 6 0 -2.994956 -0.497289 -0.328032 5 1 0 -2.272519 -2.458287 -0.984124 6 1 0 -2.490595 -2.332740 0.767672 7 1 0 -3.536200 -0.538542 -1.288917 8 1 0 -3.762295 -0.400260 0.460898 9 6 0 -0.260899 -0.574177 -1.167885 10 6 0 -0.992644 0.536844 -1.344821 11 1 0 -2.665631 1.673463 -0.473065 12 1 0 -0.039703 -2.316441 0.161106 13 6 0 -1.339957 0.820824 1.062436 14 1 0 -0.767501 1.761679 1.173067 15 6 0 -0.491405 -0.468745 1.267493 16 1 0 0.574299 -0.277383 1.497280 17 6 0 -2.230929 -0.421186 2.851703 18 8 0 -1.005582 -1.073154 2.473803 19 8 0 -2.267225 0.844485 2.169088 20 1 0 -2.171801 -0.210944 3.929136 21 1 0 -3.086320 -1.034266 2.534923 22 1 0 -0.882517 1.251764 -2.144323 23 1 0 0.542982 -0.915165 -1.800288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550688 0.000000 3 C 2.534986 2.604690 0.000000 4 C 1.544087 2.535091 1.550637 0.000000 5 H 1.103617 2.183266 3.287034 2.190408 0.000000 6 H 1.104822 2.180566 3.291394 2.196322 1.769776 7 H 2.190389 3.287260 2.183194 1.103606 2.318449 8 H 2.196378 3.291371 2.180546 1.104823 2.922840 9 C 2.472519 1.517735 2.408174 2.861177 2.762292 10 C 2.860782 2.408132 1.517756 2.472357 3.277041 11 H 3.504494 3.711648 1.107201 2.200375 4.181755 12 H 2.200422 1.107205 3.711652 3.504582 2.513392 13 C 2.968935 2.543569 1.553637 2.531767 3.976261 14 H 4.014978 3.365672 2.216850 3.509671 4.972591 15 C 2.531779 1.553608 2.543646 2.968885 3.492910 16 H 3.509659 2.216766 3.365739 4.014935 4.360973 17 C 3.271379 3.370249 3.370085 3.271123 4.343395 18 O 2.926618 2.482095 3.491670 3.484180 3.934588 19 O 3.484547 3.491819 2.482137 2.926698 4.566298 20 H 4.345724 4.342344 4.342187 4.345464 5.403778 21 H 2.914695 3.503017 3.502696 2.914310 3.882499 22 H 3.854804 3.446289 2.249883 3.289453 4.128274 23 H 3.289076 2.249845 3.446321 3.854759 3.312762 6 7 8 9 10 6 H 0.000000 7 H 2.922669 0.000000 8 H 2.333626 1.769772 0.000000 9 C 3.436637 3.277730 3.865612 0.000000 10 C 3.865359 2.762111 3.436533 1.342060 0.000000 11 H 4.197586 2.513258 2.524932 3.364134 2.202441 12 H 2.524889 4.181983 4.197537 2.202414 3.364097 13 C 3.369840 3.492881 2.778599 2.843365 2.448705 14 H 4.460680 4.360972 3.761643 3.345583 2.809034 15 C 2.778679 3.976289 3.369570 2.448533 2.843701 16 H 3.761702 4.972655 4.460407 2.808692 3.346015 17 C 2.839833 4.343068 2.839272 4.479009 4.479062 18 O 2.588958 4.565949 3.479085 3.750390 4.144171 19 O 3.479744 3.934573 2.588926 4.144073 3.750568 20 H 3.820799 5.403423 3.820234 5.455558 5.455660 21 H 2.272465 3.881995 2.271670 4.680329 4.680202 22 H 4.890225 3.313450 4.220128 2.161921 1.078166 23 H 4.219778 4.128325 4.890143 1.078160 2.161927 11 12 13 14 15 11 H 0.000000 12 H 4.818403 0.000000 13 C 2.200493 3.513615 0.000000 14 H 2.514047 4.264366 1.106866 0.000000 15 C 3.513667 2.200479 1.557266 2.249430 0.000000 16 H 4.264412 2.513985 2.249339 2.462380 1.106864 17 C 3.953556 3.953831 2.353274 3.118388 2.353280 18 O 4.357028 2.797723 2.385564 3.128079 1.443909 19 O 2.797661 4.357212 1.443976 2.020514 2.385578 20 H 4.813963 4.814251 3.158241 3.668681 3.158249 21 H 4.069001 4.069504 2.942680 3.879290 2.942750 22 H 2.480006 4.330984 3.267761 3.358320 3.841042 23 H 4.331018 2.479952 3.841133 4.209953 3.268108 16 17 18 19 20 16 H 0.000000 17 C 3.118405 0.000000 18 O 2.020612 1.438522 0.000000 19 O 3.127966 1.438473 2.315584 0.000000 20 H 3.668706 1.099345 2.054621 2.054460 0.000000 21 H 3.879396 1.099050 2.081999 2.081936 1.859579 22 H 4.209736 5.438498 5.171796 4.548495 6.378768 23 H 3.358825 5.438715 4.548722 5.172000 6.379050 21 22 23 21 H 0.000000 22 H 5.654912 0.000000 23 H 5.655093 2.616484 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693121 -0.772013 1.424267 2 6 0 -0.792884 -1.302325 -0.029504 3 6 0 -0.792689 1.302366 -0.029416 4 6 0 -0.692807 0.772074 1.424300 5 1 0 -1.539771 -1.159044 2.017025 6 1 0 0.225692 -1.166940 1.893785 7 1 0 -1.539211 1.159405 2.017191 8 1 0 0.226229 1.166686 1.893649 9 6 0 -2.021216 -0.670922 -0.658830 10 6 0 -2.021349 0.671138 -0.658327 11 1 0 -0.817961 2.409222 -0.040532 12 1 0 -0.818351 -2.409181 -0.040607 13 6 0 0.417395 0.778544 -0.851058 14 1 0 0.454925 1.231099 -1.860483 15 6 0 0.417387 -0.778722 -0.850955 16 1 0 0.454876 -1.231281 -1.860377 17 6 0 2.293961 -0.000012 0.336483 18 8 0 1.675045 -1.157869 -0.251441 19 8 0 1.675233 1.157715 -0.251775 20 1 0 3.349176 -0.000030 0.028130 21 1 0 2.117421 0.000185 1.421261 22 1 0 -2.801414 1.308410 -1.042807 23 1 0 -2.801886 -1.308074 -1.042264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948988 1.1851824 1.0824254 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 389.1959153408 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products\EXO_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000129 -0.000054 0.000104 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) = -0.113671205406 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 0.000004860 -0.000055232 0.000008596 2 6 0.000040677 -0.000051748 -0.000088083 3 6 -0.000011082 0.000031820 -0.000122465 4 6 -0.000048201 0.000010545 -0.000007719 5 1 -0.000000695 0.000000549 0.000012224 6 1 -0.000007450 -0.000009430 -0.000018303 7 1 -0.000009990 -0.000001291 0.000006358 8 1 -0.000007701 -0.000013093 -0.000019334 9 6 -0.000077677 -0.000038265 -0.000086139 10 6 0.000107303 0.000066644 0.000062075 11 1 0.000015041 -0.000024414 -0.000007872 12 1 -0.000019723 0.000020170 -0.000015212 13 6 -0.000098862 0.000147392 0.000068615 14 1 -0.000013624 -0.000042199 0.000042447 15 6 0.000087295 -0.000089924 0.000084972 16 1 -0.000047076 0.000005560 0.000050788 17 6 -0.000078298 -0.000042795 0.000078223 18 8 0.000078691 0.000076358 -0.000019526 19 8 0.000124806 0.000050303 -0.000060293 20 1 0.000019525 0.000005113 0.000035400 21 1 -0.000037496 -0.000032067 0.000003964 22 1 -0.000042012 -0.000018934 -0.000025562 23 1 0.000021689 0.000004937 0.000016846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147392 RMS 0.000053229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147309 RMS 0.000028431 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 4 5 6 7 8 9 DE= -2.41D-06 DEPred=-3.15D-06 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.6689D+00 4.1878D-02 Trust test= 7.64D-01 RLast= 1.40D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00267 0.00423 0.00475 0.00685 0.01139 Eigenvalues --- 0.01464 0.02071 0.02582 0.03178 0.03565 Eigenvalues --- 0.04046 0.04364 0.04422 0.04925 0.05039 Eigenvalues --- 0.05216 0.05231 0.05530 0.06309 0.06739 Eigenvalues --- 0.07785 0.07803 0.07956 0.07961 0.08288 Eigenvalues --- 0.08352 0.08986 0.09719 0.09974 0.10452 Eigenvalues --- 0.11272 0.11746 0.12166 0.15258 0.15982 Eigenvalues --- 0.16258 0.18759 0.19171 0.23891 0.25423 Eigenvalues --- 0.25734 0.26823 0.27157 0.27319 0.27674 Eigenvalues --- 0.28343 0.29654 0.29888 0.30434 0.31460 Eigenvalues --- 0.31518 0.31562 0.31576 0.31581 0.31582 Eigenvalues --- 0.31961 0.33421 0.34246 0.37116 0.37230 Eigenvalues --- 0.37293 0.41417 0.59869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.96297643D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83323 0.16927 0.00632 0.00040 -0.00923 Iteration 1 RMS(Cart)= 0.00076023 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93037 0.00003 -0.00001 0.00006 0.00005 2.93042 R2 2.91790 0.00005 0.00001 0.00012 0.00013 2.91803 R3 2.08553 -0.00001 -0.00005 0.00007 0.00002 2.08555 R4 2.08781 -0.00001 0.00004 -0.00010 -0.00006 2.08775 R5 2.86810 0.00003 0.00008 -0.00005 0.00003 2.86813 R6 2.09231 -0.00003 -0.00009 0.00007 -0.00002 2.09229 R7 2.93589 0.00015 0.00006 0.00035 0.00041 2.93630 R8 2.93028 0.00006 0.00003 0.00018 0.00021 2.93049 R9 2.86814 0.00001 0.00006 -0.00005 0.00001 2.86815 R10 2.09231 -0.00003 -0.00008 0.00007 -0.00002 2.09229 R11 2.93595 0.00013 0.00004 0.00020 0.00025 2.93619 R12 2.08551 0.00000 -0.00005 0.00008 0.00003 2.08555 R13 2.08781 -0.00001 0.00004 -0.00011 -0.00007 2.08775 R14 2.53613 0.00000 -0.00020 0.00035 0.00015 2.53628 R15 2.03743 0.00000 0.00008 -0.00011 -0.00003 2.03740 R16 2.03744 0.00000 0.00008 -0.00012 -0.00004 2.03740 R17 2.09167 -0.00004 -0.00023 0.00029 0.00006 2.09174 R18 2.94281 0.00009 -0.00015 0.00049 0.00034 2.94315 R19 2.72872 -0.00004 0.00017 -0.00043 -0.00026 2.72846 R20 2.09167 -0.00003 -0.00022 0.00029 0.00007 2.09174 R21 2.72859 -0.00001 0.00015 -0.00035 -0.00020 2.72840 R22 2.71841 0.00005 0.00006 0.00003 0.00009 2.71850 R23 2.71832 0.00008 0.00016 -0.00008 0.00008 2.71840 R24 2.07746 0.00004 0.00007 -0.00002 0.00005 2.07751 R25 2.07690 0.00005 0.00012 -0.00010 0.00002 2.07692 A1 1.91986 0.00000 -0.00005 -0.00002 -0.00007 1.91979 A2 1.91161 0.00000 -0.00010 0.00011 0.00001 1.91162 A3 1.90675 0.00001 0.00000 0.00022 0.00021 1.90696 A4 1.92926 0.00000 0.00004 -0.00011 -0.00007 1.92919 A5 1.93615 0.00001 0.00007 -0.00001 0.00007 1.93622 A6 1.85916 -0.00001 0.00003 -0.00018 -0.00015 1.85901 A7 1.87395 -0.00002 -0.00002 -0.00026 -0.00028 1.87367 A8 1.93131 -0.00001 0.00005 -0.00012 -0.00007 1.93125 A9 1.90744 0.00002 0.00001 0.00013 0.00014 1.90757 A10 1.97481 0.00000 -0.00008 0.00005 -0.00003 1.97478 A11 1.84525 0.00001 0.00010 0.00005 0.00015 1.84539 A12 1.92787 -0.00001 -0.00005 0.00015 0.00010 1.92797 A13 1.87380 -0.00001 0.00004 0.00006 0.00009 1.87389 A14 1.93131 0.00000 0.00006 -0.00015 -0.00009 1.93123 A15 1.90744 0.00002 0.00001 0.00012 0.00014 1.90758 A16 1.97483 0.00000 -0.00008 0.00003 -0.00005 1.97477 A17 1.84539 0.00001 0.00001 -0.00022 -0.00021 1.84518 A18 1.92786 -0.00001 -0.00004 0.00016 0.00013 1.92798 A19 1.91979 0.00000 -0.00003 0.00013 0.00010 1.91989 A20 1.92925 0.00000 0.00005 -0.00008 -0.00004 1.92921 A21 1.93623 0.00000 0.00005 -0.00011 -0.00007 1.93616 A22 1.91158 0.00000 -0.00007 0.00015 0.00008 1.91166 A23 1.90678 0.00001 -0.00002 0.00012 0.00011 1.90689 A24 1.85917 -0.00001 0.00002 -0.00021 -0.00019 1.85898 A25 1.99977 0.00001 -0.00001 0.00005 0.00004 1.99982 A26 2.08016 -0.00001 0.00000 -0.00010 -0.00011 2.08005 A27 2.20312 0.00000 0.00001 0.00009 0.00010 2.20322 A28 1.99981 0.00001 -0.00002 0.00002 0.00001 1.99981 A29 2.08018 -0.00002 0.00000 -0.00014 -0.00015 2.08004 A30 2.20310 0.00001 0.00001 0.00008 0.00009 2.20319 A31 1.95072 0.00001 0.00013 -0.00007 0.00006 1.95078 A32 1.91465 -0.00002 0.00000 -0.00012 -0.00013 1.91453 A33 1.95029 0.00007 0.00012 0.00043 0.00056 1.95085 A34 1.99207 0.00000 0.00009 -0.00032 -0.00022 1.99185 A35 1.81480 -0.00003 -0.00038 0.00017 -0.00021 1.81459 A36 1.83648 -0.00002 0.00002 -0.00006 -0.00003 1.83644 A37 1.91459 -0.00002 -0.00003 0.00006 0.00003 1.91462 A38 1.95064 0.00002 0.00011 0.00005 0.00016 1.95080 A39 1.95034 0.00006 0.00012 0.00033 0.00045 1.95078 A40 1.99194 0.00000 0.00003 -0.00015 -0.00012 1.99182 A41 1.83652 -0.00001 0.00010 -0.00023 -0.00013 1.83638 A42 1.81500 -0.00004 -0.00033 -0.00006 -0.00039 1.81462 A43 1.87089 -0.00008 0.00004 -0.00026 -0.00022 1.87066 A44 1.87373 0.00000 -0.00017 0.00009 -0.00008 1.87366 A45 1.91179 0.00002 -0.00008 0.00027 0.00019 1.91198 A46 1.87357 0.00002 0.00001 -0.00008 -0.00007 1.87350 A47 1.91177 0.00003 0.00016 -0.00005 0.00012 1.91189 A48 2.01643 0.00000 0.00003 0.00000 0.00003 2.01646 A49 1.91037 0.00005 -0.00006 0.00042 0.00036 1.91073 A50 1.91035 0.00006 -0.00004 0.00041 0.00037 1.91072 D1 -0.95511 0.00000 -0.00001 0.00012 0.00010 -0.95501 D2 -3.11801 0.00002 0.00007 0.00030 0.00037 -3.11765 D3 1.03849 0.00001 0.00009 0.00011 0.00020 1.03869 D4 1.16866 -0.00001 -0.00006 0.00003 -0.00002 1.16864 D5 -0.99425 0.00001 0.00003 0.00022 0.00024 -0.99401 D6 -3.12093 0.00001 0.00005 0.00003 0.00007 -3.12085 D7 -3.08429 -0.00001 -0.00007 0.00000 -0.00007 -3.08436 D8 1.03599 0.00000 0.00001 0.00018 0.00019 1.03618 D9 -1.09069 0.00000 0.00003 -0.00001 0.00002 -1.09067 D10 0.00023 0.00000 -0.00006 -0.00041 -0.00047 -0.00024 D11 2.11335 0.00000 -0.00014 -0.00019 -0.00033 2.11303 D12 -2.11144 -0.00002 -0.00005 -0.00057 -0.00063 -2.11206 D13 -2.11298 0.00000 0.00006 -0.00046 -0.00040 -2.11338 D14 0.00014 0.00000 -0.00001 -0.00024 -0.00025 -0.00011 D15 2.05854 -0.00001 0.00007 -0.00063 -0.00055 2.05799 D16 2.11185 0.00001 -0.00005 -0.00016 -0.00021 2.11165 D17 -2.05821 0.00001 -0.00013 0.00006 -0.00006 -2.05827 D18 0.00019 0.00000 -0.00004 -0.00032 -0.00036 -0.00018 D19 1.00334 0.00002 0.00022 0.00102 0.00125 1.00459 D20 -2.12220 0.00001 0.00009 -0.00112 -0.00103 -2.12323 D21 3.13948 0.00000 0.00022 0.00073 0.00095 3.14042 D22 0.01394 -0.00001 0.00009 -0.00142 -0.00133 0.01261 D23 -1.03157 0.00000 0.00018 0.00097 0.00115 -1.03042 D24 2.12608 -0.00001 0.00005 -0.00118 -0.00113 2.12495 D25 -1.03554 0.00000 -0.00006 0.00037 0.00030 -1.03523 D26 3.02020 0.00000 -0.00016 0.00049 0.00032 3.02052 D27 0.99432 0.00000 0.00011 0.00032 0.00042 0.99474 D28 0.97656 -0.00001 -0.00004 0.00016 0.00012 0.97668 D29 -1.25090 0.00000 -0.00014 0.00028 0.00014 -1.25076 D30 3.00641 0.00000 0.00013 0.00011 0.00024 3.00665 D31 3.11889 0.00000 -0.00010 0.00034 0.00023 3.11913 D32 0.89144 0.00000 -0.00020 0.00045 0.00025 0.89169 D33 -1.13444 0.00000 0.00007 0.00028 0.00035 -1.13409 D34 0.95495 0.00000 0.00005 0.00009 0.00014 0.95509 D35 -1.16874 0.00000 0.00006 0.00001 0.00007 -1.16867 D36 3.08420 0.00001 0.00008 0.00011 0.00019 3.08439 D37 3.11778 -0.00001 0.00001 0.00007 0.00008 3.11786 D38 0.99409 -0.00001 0.00002 -0.00001 0.00001 0.99410 D39 -1.03616 0.00000 0.00004 0.00009 0.00013 -1.03603 D40 -1.03874 -0.00001 0.00001 0.00026 0.00027 -1.03847 D41 3.12076 -0.00001 0.00002 0.00018 0.00020 3.12096 D42 1.09051 0.00000 0.00004 0.00028 0.00032 1.09083 D43 -1.00438 0.00001 0.00012 0.00106 0.00118 -1.00319 D44 2.12363 -0.00002 -0.00048 -0.00171 -0.00219 2.12144 D45 -3.14042 0.00002 0.00007 0.00119 0.00126 -3.13915 D46 -0.01241 -0.00001 -0.00053 -0.00158 -0.00211 -0.01453 D47 1.03053 0.00003 0.00016 0.00112 0.00128 1.03181 D48 -2.12465 0.00000 -0.00044 -0.00165 -0.00210 -2.12674 D49 -3.02012 -0.00001 0.00026 -0.00045 -0.00019 -3.02031 D50 1.03534 0.00000 0.00004 0.00011 0.00015 1.03549 D51 -0.99447 0.00000 -0.00006 0.00000 -0.00006 -0.99453 D52 1.25107 -0.00001 0.00020 -0.00046 -0.00026 1.25081 D53 -0.97665 0.00000 -0.00002 0.00010 0.00009 -0.97657 D54 -3.00647 0.00000 -0.00011 -0.00001 -0.00012 -3.00659 D55 -0.89137 -0.00001 0.00032 -0.00045 -0.00013 -0.89150 D56 -3.11910 0.00001 0.00010 0.00011 0.00021 -3.11888 D57 1.13428 0.00000 0.00000 0.00000 0.00000 1.13428 D58 0.00072 -0.00002 -0.00024 -0.00145 -0.00169 -0.00096 D59 -3.12616 0.00002 0.00042 0.00156 0.00197 -3.12419 D60 3.12494 0.00000 -0.00010 0.00087 0.00077 3.12572 D61 -0.00194 0.00003 0.00055 0.00388 0.00443 0.00249 D62 0.00022 0.00000 -0.00001 -0.00045 -0.00047 -0.00025 D63 2.20443 0.00000 0.00013 -0.00046 -0.00033 2.20410 D64 -2.10027 -0.00006 -0.00019 -0.00074 -0.00093 -2.10121 D65 -2.20425 0.00000 -0.00026 -0.00002 -0.00027 -2.20452 D66 -0.00004 0.00000 -0.00011 -0.00002 -0.00013 -0.00017 D67 1.97845 -0.00006 -0.00044 -0.00030 -0.00074 1.97771 D68 2.10066 0.00005 0.00014 -0.00004 0.00011 2.10077 D69 -1.97831 0.00006 0.00029 -0.00004 0.00025 -1.97806 D70 0.00017 0.00000 -0.00004 -0.00032 -0.00036 -0.00019 D71 1.88024 0.00000 0.00019 0.00074 0.00092 1.88117 D72 -2.29610 0.00002 0.00018 0.00099 0.00116 -2.29494 D73 -0.19653 -0.00001 0.00011 0.00069 0.00080 -0.19573 D74 -1.88051 0.00001 -0.00013 -0.00026 -0.00040 -1.88091 D75 0.19624 0.00001 -0.00005 -0.00016 -0.00021 0.19604 D76 2.29578 -0.00002 -0.00012 -0.00046 -0.00058 2.29520 D77 -0.32278 0.00000 0.00012 0.00064 0.00076 -0.32202 D78 -2.33113 0.00002 0.00017 0.00082 0.00099 -2.33014 D79 1.75008 0.00001 0.00030 0.00058 0.00088 1.75096 D80 0.32289 0.00000 -0.00014 -0.00087 -0.00101 0.32188 D81 2.33135 -0.00003 -0.00031 -0.00094 -0.00125 2.33011 D82 -1.74999 0.00000 -0.00016 -0.00102 -0.00118 -1.75116 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005033 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-5.090387D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153602 -1.776026 -0.125564 2 6 0 -0.656821 -1.405388 0.038719 3 6 0 -2.076193 0.751715 -0.304110 4 6 0 -2.994969 -0.497304 -0.329000 5 1 0 -2.272513 -2.458432 -0.984733 6 1 0 -2.491220 -2.332927 0.766867 7 1 0 -3.535662 -0.538489 -1.290218 8 1 0 -3.762900 -0.400503 0.459333 9 6 0 -0.261124 -0.574428 -1.168134 10 6 0 -0.992006 0.537367 -1.344393 11 1 0 -2.665672 1.673516 -0.473429 12 1 0 -0.039991 -2.316698 0.160832 13 6 0 -1.340453 0.820749 1.062680 14 1 0 -0.767939 1.761562 1.173699 15 6 0 -0.491635 -0.468892 1.267562 16 1 0 0.574045 -0.277286 1.497444 17 6 0 -2.230457 -0.421003 2.852905 18 8 0 -1.005328 -1.072972 2.474120 19 8 0 -2.267448 0.844207 2.169384 20 1 0 -2.170072 -0.209896 3.930126 21 1 0 -3.086187 -1.034382 2.537587 22 1 0 -0.882921 1.251503 -2.144710 23 1 0 0.543448 -0.914991 -1.799856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550714 0.000000 3 C 2.535221 2.604849 0.000000 4 C 1.544155 2.535107 1.550747 0.000000 5 H 1.103625 2.183304 3.287375 2.190423 0.000000 6 H 1.104789 2.180722 3.291543 2.196406 1.769657 7 H 2.190436 3.287144 2.183366 1.103624 2.318416 8 H 2.196362 3.291570 2.180695 1.104788 2.922610 9 C 2.472300 1.517750 2.408250 2.860770 2.762028 10 C 2.861230 2.408245 1.517760 2.472535 3.277784 11 H 3.504650 3.711796 1.107191 2.200400 4.181986 12 H 2.200387 1.107193 3.711798 3.504572 2.513278 13 C 2.969238 2.543921 1.553767 2.532086 3.976640 14 H 4.015305 3.366021 2.217034 3.510020 4.973020 15 C 2.532101 1.553823 2.543788 2.969258 3.493227 16 H 3.510048 2.217098 3.365739 4.015241 4.361364 17 C 3.273113 3.371200 3.371321 3.273350 4.345152 18 O 2.927657 2.482566 3.492104 3.485333 3.935597 19 O 3.485020 3.492066 2.482600 2.927603 4.566826 20 H 4.347603 4.343060 4.343070 4.347782 5.405760 21 H 2.917554 3.504826 3.505063 2.917892 3.885450 22 H 3.854545 3.446383 2.249777 3.288750 4.127970 23 H 3.289181 2.249777 3.446402 3.854643 3.313046 6 7 8 9 10 6 H 0.000000 7 H 2.922750 0.000000 8 H 2.333669 1.769634 0.000000 9 C 3.436551 3.277011 3.865402 0.000000 10 C 3.865702 2.762352 3.436696 1.342142 0.000000 11 H 4.197661 2.513363 2.524978 3.364182 2.202401 12 H 2.525088 4.181781 4.197732 2.202398 3.364182 13 C 3.370081 3.493222 2.779160 2.843941 2.448616 14 H 4.460947 4.361355 3.762265 3.346325 2.808852 15 C 2.779148 3.976579 3.370324 2.448855 2.843455 16 H 3.762347 4.972824 4.461159 2.809111 3.345476 17 C 2.841655 4.345438 2.842180 4.480019 4.479905 18 O 2.590381 4.567111 3.480773 3.750786 4.144202 19 O 3.480130 3.935614 2.590357 4.144500 3.750671 20 H 3.823166 5.405997 3.823589 5.456117 5.455895 21 H 2.275006 3.885875 2.275715 4.682404 4.682495 22 H 4.889995 3.312290 4.219531 2.162026 1.078145 23 H 4.219932 4.128029 4.890119 1.078143 2.162039 11 12 13 14 15 11 H 0.000000 12 H 4.818537 0.000000 13 C 2.200692 3.513987 0.000000 14 H 2.514393 4.264741 1.106899 0.000000 15 C 3.513887 2.200732 1.557447 2.249462 0.000000 16 H 4.264473 2.514512 2.249445 2.462241 1.106902 17 C 3.954861 3.954625 2.353500 3.118058 2.353531 18 O 4.357521 2.798219 2.385509 3.127624 1.443806 19 O 2.798356 4.357426 1.443836 2.020261 2.385586 20 H 4.814993 4.814918 3.157965 3.667494 3.158081 21 H 4.071334 4.070947 2.943544 3.879661 2.943542 22 H 2.479813 4.331064 3.268368 3.359348 3.841414 23 H 4.331077 2.479815 3.841353 4.210191 3.267944 16 17 18 19 20 16 H 0.000000 17 C 3.118198 0.000000 18 O 2.020255 1.438570 0.000000 19 O 3.127831 1.438515 2.315466 0.000000 20 H 3.667787 1.099371 2.054624 2.054465 0.000000 21 H 3.879741 1.099060 2.082185 2.082067 1.859626 22 H 4.210134 5.439603 5.172210 4.549089 6.379347 23 H 3.358541 5.439372 4.548685 5.172116 6.379110 21 22 23 21 H 0.000000 22 H 5.657168 0.000000 23 H 5.657024 2.616706 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694041 -0.772060 1.424339 2 6 0 -0.792948 -1.302420 -0.029500 3 6 0 -0.792995 1.302430 -0.029637 4 6 0 -0.694279 0.772095 1.424260 5 1 0 -1.540899 -1.159281 2.016690 6 1 0 0.224521 -1.166681 1.894527 7 1 0 -1.541315 1.159135 2.016473 8 1 0 0.224099 1.166987 1.894578 9 6 0 -2.021220 -0.671126 -0.659089 10 6 0 -2.020937 0.671015 -0.659772 11 1 0 -0.818553 2.409271 -0.040653 12 1 0 -0.818394 -2.409266 -0.040513 13 6 0 0.417859 0.778789 -0.850507 14 1 0 0.456011 1.231262 -1.859981 15 6 0 0.417765 -0.778658 -0.850607 16 1 0 0.455693 -1.230979 -1.860161 17 6 0 2.294922 -0.000077 0.336491 18 8 0 1.675449 -1.157737 -0.251353 19 8 0 1.675482 1.157729 -0.250964 20 1 0 3.349819 0.000067 0.026959 21 1 0 2.119556 -0.000185 1.421470 22 1 0 -2.801585 1.308255 -1.043060 23 1 0 -2.801165 -1.308451 -1.043662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947899 1.1847623 1.0820724 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 389.1693945720 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products\EXO_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000161 -0.000031 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) = -0.113671383633 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 0.000003388 0.000004861 0.000011762 2 6 -0.000014022 -0.000000964 -0.000019982 3 6 0.000016089 -0.000000037 -0.000002830 4 6 0.000001138 0.000016502 0.000016829 5 1 0.000005383 0.000003967 0.000011064 6 1 0.000000188 0.000006113 -0.000000309 7 1 0.000011317 0.000008430 0.000009687 8 1 0.000003007 0.000000289 0.000003667 9 6 0.000030143 0.000178631 0.000076027 10 6 -0.000055556 -0.000195500 -0.000078479 11 1 0.000020027 -0.000024350 0.000006912 12 1 -0.000014083 0.000031759 0.000001795 13 6 -0.000015810 0.000049800 -0.000009856 14 1 -0.000020276 -0.000045397 0.000011541 15 6 0.000036034 -0.000039941 -0.000007702 16 1 -0.000053062 -0.000003411 0.000000924 17 6 -0.000014620 -0.000018851 -0.000010807 18 8 0.000019676 -0.000011051 0.000007569 19 8 0.000017823 0.000047772 -0.000035970 20 1 0.000012367 -0.000002923 0.000026222 21 1 -0.000007801 -0.000017740 -0.000011026 22 1 0.000039992 0.000033216 0.000024214 23 1 -0.000021342 -0.000021175 -0.000031252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195500 RMS 0.000040523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106583 RMS 0.000016314 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 4 5 6 7 8 9 10 DE= -1.78D-07 DEPred=-5.09D-07 R= 3.50D-01 Trust test= 3.50D-01 RLast= 8.37D-03 DXMaxT set to 9.92D-01 ITU= 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00270 0.00423 0.00617 0.00686 0.01429 Eigenvalues --- 0.01574 0.02121 0.02597 0.03178 0.03566 Eigenvalues --- 0.04042 0.04416 0.04494 0.04891 0.05038 Eigenvalues --- 0.05217 0.05232 0.05529 0.06334 0.06740 Eigenvalues --- 0.07625 0.07788 0.07961 0.07968 0.08324 Eigenvalues --- 0.08357 0.08929 0.09702 0.09981 0.10449 Eigenvalues --- 0.11289 0.11738 0.12135 0.15095 0.15980 Eigenvalues --- 0.16262 0.18226 0.18978 0.23343 0.24979 Eigenvalues --- 0.25736 0.26630 0.27181 0.27341 0.27721 Eigenvalues --- 0.28292 0.29589 0.29861 0.31193 0.31460 Eigenvalues --- 0.31516 0.31560 0.31569 0.31582 0.31591 Eigenvalues --- 0.32236 0.33481 0.34251 0.37094 0.37230 Eigenvalues --- 0.37289 0.41372 0.61125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.06515881D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55958 0.37241 0.05610 0.00857 0.00334 Iteration 1 RMS(Cart)= 0.00022331 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93042 -0.00002 -0.00001 0.00004 0.00003 2.93046 R2 2.91803 -0.00002 -0.00006 0.00008 0.00003 2.91806 R3 2.08555 -0.00001 -0.00004 0.00001 -0.00002 2.08553 R4 2.08775 0.00000 0.00004 -0.00006 -0.00001 2.08773 R5 2.86813 0.00001 0.00000 0.00003 0.00003 2.86816 R6 2.09229 -0.00003 -0.00004 -0.00004 -0.00008 2.09222 R7 2.93630 -0.00004 -0.00013 0.00010 -0.00002 2.93628 R8 2.93049 -0.00004 -0.00007 0.00001 -0.00006 2.93043 R9 2.86815 0.00000 0.00000 0.00001 0.00001 2.86816 R10 2.09229 -0.00003 -0.00004 -0.00003 -0.00007 2.09222 R11 2.93619 -0.00002 -0.00006 0.00014 0.00008 2.93627 R12 2.08555 -0.00001 -0.00004 0.00002 -0.00002 2.08552 R13 2.08775 0.00000 0.00004 -0.00005 -0.00001 2.08774 R14 2.53628 -0.00011 -0.00014 -0.00002 -0.00016 2.53612 R15 2.03740 0.00001 0.00005 -0.00003 0.00002 2.03742 R16 2.03740 0.00001 0.00005 -0.00003 0.00002 2.03742 R17 2.09174 -0.00005 -0.00014 0.00003 -0.00010 2.09164 R18 2.94315 -0.00001 -0.00020 0.00029 0.00009 2.94324 R19 2.72846 -0.00003 0.00019 -0.00026 -0.00007 2.72838 R20 2.09174 -0.00005 -0.00013 0.00003 -0.00010 2.09164 R21 2.72840 -0.00001 0.00015 -0.00018 -0.00003 2.72837 R22 2.71850 0.00001 -0.00001 0.00005 0.00003 2.71854 R23 2.71840 0.00005 -0.00001 0.00019 0.00017 2.71857 R24 2.07751 0.00003 0.00003 0.00004 0.00006 2.07757 R25 2.07692 0.00002 0.00006 -0.00001 0.00005 2.07697 A1 1.91979 0.00000 0.00001 0.00003 0.00004 1.91983 A2 1.91162 0.00000 -0.00004 0.00004 0.00001 1.91162 A3 1.90696 0.00000 -0.00010 0.00009 -0.00001 1.90695 A4 1.92919 0.00000 0.00005 -0.00001 0.00004 1.92923 A5 1.93622 0.00001 -0.00002 -0.00002 -0.00004 1.93618 A6 1.85901 0.00000 0.00009 -0.00013 -0.00004 1.85898 A7 1.87367 0.00001 0.00012 0.00007 0.00019 1.87386 A8 1.93125 0.00000 0.00006 -0.00006 -0.00001 1.93124 A9 1.90757 -0.00001 -0.00009 0.00002 -0.00007 1.90750 A10 1.97478 0.00000 -0.00002 0.00000 -0.00002 1.97476 A11 1.84539 0.00001 -0.00001 -0.00006 -0.00007 1.84532 A12 1.92797 -0.00001 -0.00006 0.00004 -0.00002 1.92795 A13 1.87389 0.00000 -0.00002 -0.00009 -0.00010 1.87379 A14 1.93123 0.00000 0.00007 -0.00006 0.00001 1.93124 A15 1.90758 -0.00001 -0.00009 0.00002 -0.00008 1.90750 A16 1.97477 0.00000 -0.00001 -0.00003 -0.00003 1.97474 A17 1.84518 0.00001 0.00012 0.00011 0.00023 1.84540 A18 1.92798 0.00000 -0.00008 0.00005 -0.00002 1.92796 A19 1.91989 0.00000 -0.00005 -0.00003 -0.00008 1.91981 A20 1.92921 0.00000 0.00004 -0.00003 0.00001 1.92922 A21 1.93616 0.00001 0.00003 0.00002 0.00004 1.93620 A22 1.91166 -0.00001 -0.00006 0.00000 -0.00005 1.91161 A23 1.90689 0.00000 -0.00006 0.00014 0.00008 1.90697 A24 1.85898 0.00000 0.00010 -0.00011 0.00000 1.85898 A25 1.99982 0.00001 -0.00002 0.00002 0.00001 1.99982 A26 2.08005 0.00000 0.00004 -0.00008 -0.00004 2.08001 A27 2.20322 -0.00001 -0.00004 0.00005 0.00001 2.20323 A28 1.99981 0.00001 0.00000 0.00002 0.00001 1.99983 A29 2.08004 0.00000 0.00006 -0.00008 -0.00002 2.08002 A30 2.20319 -0.00001 -0.00004 0.00008 0.00004 2.20324 A31 1.95078 0.00002 0.00006 0.00009 0.00015 1.95093 A32 1.91453 -0.00001 0.00005 -0.00002 0.00003 1.91455 A33 1.95085 -0.00001 -0.00025 0.00033 0.00008 1.95092 A34 1.99185 -0.00001 0.00012 -0.00018 -0.00005 1.99179 A35 1.81459 0.00000 -0.00003 -0.00012 -0.00015 1.81444 A36 1.83644 0.00001 0.00003 -0.00010 -0.00007 1.83637 A37 1.91462 -0.00001 -0.00002 -0.00008 -0.00010 1.91452 A38 1.95080 0.00001 0.00002 0.00008 0.00010 1.95090 A39 1.95078 -0.00001 -0.00020 0.00036 0.00015 1.95093 A40 1.99182 -0.00001 0.00007 -0.00011 -0.00004 1.99178 A41 1.83638 0.00002 0.00008 -0.00004 0.00004 1.83642 A42 1.81462 0.00000 0.00006 -0.00021 -0.00015 1.81447 A43 1.87066 0.00000 0.00012 -0.00023 -0.00011 1.87055 A44 1.87366 -0.00002 -0.00001 -0.00010 -0.00011 1.87354 A45 1.91198 -0.00001 -0.00013 0.00014 0.00001 1.91199 A46 1.87350 0.00001 0.00004 -0.00001 0.00003 1.87354 A47 1.91189 0.00001 -0.00002 0.00014 0.00011 1.91200 A48 2.01646 0.00001 0.00001 0.00003 0.00005 2.01650 A49 1.91073 -0.00002 -0.00015 0.00014 -0.00001 1.91072 A50 1.91072 -0.00002 -0.00014 0.00016 0.00001 1.91073 D1 -0.95501 0.00001 -0.00004 0.00001 -0.00003 -0.95504 D2 -3.11765 0.00000 -0.00014 0.00001 -0.00013 -3.11778 D3 1.03869 0.00002 -0.00003 -0.00002 -0.00005 1.03864 D4 1.16864 0.00000 0.00001 0.00004 0.00005 1.16868 D5 -0.99401 0.00000 -0.00008 0.00003 -0.00005 -0.99406 D6 -3.12085 0.00001 0.00002 0.00001 0.00003 -3.12083 D7 -3.08436 0.00001 0.00004 -0.00005 0.00000 -3.08437 D8 1.03618 0.00000 -0.00005 -0.00005 -0.00010 1.03608 D9 -1.09067 0.00001 0.00005 -0.00007 -0.00002 -1.09069 D10 -0.00024 0.00001 0.00019 0.00014 0.00033 0.00008 D11 2.11303 -0.00001 0.00011 0.00011 0.00022 2.11324 D12 -2.11206 0.00000 0.00028 -0.00003 0.00025 -2.11181 D13 -2.11338 0.00001 0.00019 0.00008 0.00027 -2.11311 D14 -0.00011 0.00000 0.00011 0.00005 0.00016 0.00005 D15 2.05799 0.00000 0.00028 -0.00009 0.00019 2.05818 D16 2.11165 0.00001 0.00006 0.00025 0.00031 2.11196 D17 -2.05827 -0.00001 -0.00002 0.00022 0.00020 -2.05807 D18 -0.00018 0.00000 0.00015 0.00008 0.00024 0.00006 D19 1.00459 -0.00002 -0.00048 -0.00046 -0.00094 1.00365 D20 -2.12323 0.00000 0.00046 0.00056 0.00102 -2.12221 D21 3.14042 -0.00001 -0.00033 -0.00049 -0.00083 3.13960 D22 0.01261 0.00001 0.00061 0.00052 0.00113 0.01374 D23 -1.03042 -0.00002 -0.00043 -0.00048 -0.00091 -1.03133 D24 2.12495 0.00001 0.00052 0.00054 0.00105 2.12600 D25 -1.03523 -0.00002 -0.00017 -0.00009 -0.00026 -1.03550 D26 3.02052 -0.00001 -0.00026 0.00005 -0.00021 3.02031 D27 0.99474 -0.00001 -0.00021 0.00002 -0.00019 0.99455 D28 0.97668 -0.00001 -0.00008 -0.00003 -0.00011 0.97657 D29 -1.25076 0.00000 -0.00016 0.00010 -0.00006 -1.25081 D30 3.00665 0.00000 -0.00012 0.00008 -0.00004 3.00662 D31 3.11913 -0.00001 -0.00015 -0.00005 -0.00019 3.11893 D32 0.89169 0.00000 -0.00023 0.00009 -0.00014 0.89155 D33 -1.13409 0.00000 -0.00018 0.00007 -0.00012 -1.13420 D34 0.95509 -0.00001 -0.00006 -0.00003 -0.00009 0.95500 D35 -1.16867 0.00000 -0.00004 0.00002 -0.00002 -1.16869 D36 3.08439 0.00000 -0.00010 0.00006 -0.00003 3.08435 D37 3.11786 -0.00001 -0.00004 -0.00016 -0.00019 3.11767 D38 0.99410 0.00000 -0.00001 -0.00011 -0.00012 0.99398 D39 -1.03603 0.00000 -0.00007 -0.00006 -0.00014 -1.03617 D40 -1.03847 -0.00002 -0.00014 -0.00012 -0.00026 -1.03873 D41 3.12096 -0.00001 -0.00012 -0.00007 -0.00019 3.12077 D42 1.09083 -0.00001 -0.00018 -0.00002 -0.00021 1.09062 D43 -1.00319 -0.00002 -0.00047 -0.00045 -0.00091 -1.00410 D44 2.12144 0.00002 0.00081 0.00045 0.00126 2.12270 D45 -3.13915 -0.00002 -0.00054 -0.00029 -0.00083 -3.13999 D46 -0.01453 0.00002 0.00074 0.00060 0.00134 -0.01319 D47 1.03181 -0.00003 -0.00052 -0.00041 -0.00094 1.03088 D48 -2.12674 0.00001 0.00076 0.00048 0.00124 -2.12551 D49 -3.02031 0.00001 0.00022 -0.00023 -0.00001 -3.02032 D50 1.03549 0.00002 -0.00003 -0.00005 -0.00007 1.03542 D51 -0.99453 0.00001 0.00006 -0.00011 -0.00005 -0.99458 D52 1.25081 0.00000 0.00022 -0.00019 0.00003 1.25085 D53 -0.97657 0.00001 -0.00002 -0.00001 -0.00004 -0.97660 D54 -3.00659 0.00001 0.00006 -0.00007 -0.00001 -3.00660 D55 -0.89150 0.00000 0.00020 -0.00025 -0.00005 -0.89156 D56 -3.11888 0.00000 -0.00005 -0.00008 -0.00012 -3.11901 D57 1.13428 0.00000 0.00004 -0.00014 -0.00010 1.13418 D58 -0.00096 0.00003 0.00066 0.00062 0.00128 0.00032 D59 -3.12419 -0.00001 -0.00073 -0.00035 -0.00107 -3.12526 D60 3.12572 0.00000 -0.00036 -0.00048 -0.00084 3.12488 D61 0.00249 -0.00004 -0.00175 -0.00145 -0.00319 -0.00071 D62 -0.00025 0.00001 0.00020 0.00014 0.00033 0.00008 D63 2.20410 0.00001 0.00025 0.00010 0.00036 2.20446 D64 -2.10121 0.00001 0.00040 -0.00022 0.00018 -2.10103 D65 -2.20452 0.00000 -0.00002 0.00017 0.00015 -2.20437 D66 -0.00017 0.00000 0.00004 0.00013 0.00017 0.00000 D67 1.97771 0.00000 0.00019 -0.00019 0.00000 1.97770 D68 2.10077 0.00000 -0.00006 0.00046 0.00040 2.10117 D69 -1.97806 0.00000 0.00000 0.00042 0.00042 -1.97764 D70 -0.00019 0.00000 0.00015 0.00010 0.00025 0.00006 D71 1.88117 -0.00001 -0.00026 -0.00013 -0.00040 1.88077 D72 -2.29494 0.00001 -0.00034 0.00008 -0.00027 -2.29521 D73 -0.19573 0.00000 -0.00021 -0.00022 -0.00043 -0.19616 D74 -1.88091 0.00001 0.00005 0.00000 0.00004 -1.88086 D75 0.19604 0.00000 -0.00004 0.00007 0.00003 0.19607 D76 2.29520 0.00000 0.00010 -0.00017 -0.00007 2.29513 D77 -0.32202 0.00000 -0.00011 -0.00016 -0.00027 -0.32229 D78 -2.33014 -0.00001 -0.00021 0.00001 -0.00020 -2.33034 D79 1.75096 0.00000 -0.00014 -0.00006 -0.00019 1.75077 D80 0.32188 0.00001 0.00021 0.00024 0.00045 0.32233 D81 2.33011 -0.00001 0.00028 0.00001 0.00028 2.33039 D82 -1.75116 0.00001 0.00031 0.00013 0.00044 -1.75073 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000761 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-2.357082D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5442 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1048 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5178 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1072 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5538 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5507 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5178 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1072 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5538 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1036 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1048 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3421 -DE/DX = -0.0001 ! ! R15 R(9,23) 1.0781 -DE/DX = 0.0 ! ! R16 R(10,22) 1.0781 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1069 -DE/DX = 0.0 ! ! R18 R(13,15) 1.5574 -DE/DX = 0.0 ! ! R19 R(13,19) 1.4438 -DE/DX = 0.0 ! ! R20 R(15,16) 1.1069 -DE/DX = -0.0001 ! ! R21 R(15,18) 1.4438 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4386 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4385 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0994 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9959 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5276 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.2609 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.5345 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9371 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.5136 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.3534 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.6522 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.296 -DE/DX = 0.0 ! ! A10 A(9,2,12) 113.1466 -DE/DX = 0.0 ! ! A11 A(9,2,15) 105.7332 -DE/DX = 0.0 ! ! A12 A(12,2,15) 110.4644 -DE/DX = 0.0 ! ! A13 A(4,3,10) 107.366 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.6511 -DE/DX = 0.0 ! ! A15 A(4,3,13) 109.2962 -DE/DX = 0.0 ! ! A16 A(10,3,11) 113.1462 -DE/DX = 0.0 ! ! A17 A(10,3,13) 105.7208 -DE/DX = 0.0 ! ! A18 A(11,3,13) 110.4653 -DE/DX = 0.0 ! ! A19 A(1,4,3) 110.0015 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.5356 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9336 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.5302 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.2566 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.5117 -DE/DX = 0.0 ! ! A25 A(2,9,10) 114.5811 -DE/DX = 0.0 ! ! A26 A(2,9,23) 119.1783 -DE/DX = 0.0 ! ! A27 A(10,9,23) 126.2353 -DE/DX = 0.0 ! ! A28 A(3,10,9) 114.5808 -DE/DX = 0.0 ! ! A29 A(3,10,22) 119.1773 -DE/DX = 0.0 ! ! A30 A(9,10,22) 126.2338 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.7716 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.6942 -DE/DX = 0.0 ! ! A33 A(3,13,19) 111.7753 -DE/DX = 0.0 ! ! A34 A(14,13,15) 114.1243 -DE/DX = 0.0 ! ! A35 A(14,13,19) 103.9685 -DE/DX = 0.0 ! ! A36 A(15,13,19) 105.2204 -DE/DX = 0.0 ! ! A37 A(2,15,13) 109.6998 -DE/DX = 0.0 ! ! A38 A(2,15,16) 111.7726 -DE/DX = 0.0 ! ! A39 A(2,15,18) 111.7715 -DE/DX = 0.0 ! ! A40 A(13,15,16) 114.1228 -DE/DX = 0.0 ! ! A41 A(13,15,18) 105.217 -DE/DX = 0.0 ! ! A42 A(16,15,18) 103.9698 -DE/DX = 0.0 ! ! A43 A(18,17,19) 107.1811 -DE/DX = 0.0 ! ! A44 A(18,17,20) 107.3526 -DE/DX = 0.0 ! ! A45 A(18,17,21) 109.5486 -DE/DX = 0.0 ! ! A46 A(19,17,20) 107.3438 -DE/DX = 0.0 ! ! A47 A(19,17,21) 109.543 -DE/DX = 0.0 ! ! A48 A(20,17,21) 115.5344 -DE/DX = 0.0 ! ! A49 A(15,18,17) 109.4767 -DE/DX = 0.0 ! ! A50 A(13,19,17) 109.4759 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.7178 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.6281 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 59.5125 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9579 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -56.9523 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -178.8118 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.721 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 59.3688 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -62.4907 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0139 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.0674 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -121.0124 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.0877 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0063 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.9139 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.9884 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -117.9303 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.01 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 57.5585 -DE/DX = 0.0 ! ! D20 D(1,2,9,23) -121.6521 -DE/DX = 0.0 ! ! D21 D(12,2,9,10) 179.9329 -DE/DX = 0.0 ! ! D22 D(12,2,9,23) 0.7223 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) -59.0386 -DE/DX = 0.0 ! ! D24 D(15,2,9,23) 121.7508 -DE/DX = 0.0 ! ! D25 D(1,2,15,13) -59.3146 -DE/DX = 0.0 ! ! D26 D(1,2,15,16) 173.0629 -DE/DX = 0.0 ! ! D27 D(1,2,15,18) 56.9943 -DE/DX = 0.0 ! ! D28 D(9,2,15,13) 55.9595 -DE/DX = 0.0 ! ! D29 D(9,2,15,16) -71.663 -DE/DX = 0.0 ! ! D30 D(9,2,15,18) 172.2684 -DE/DX = 0.0 ! ! D31 D(12,2,15,13) 178.7128 -DE/DX = 0.0 ! ! D32 D(12,2,15,16) 51.0903 -DE/DX = 0.0 ! ! D33 D(12,2,15,18) -64.9783 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) 54.7227 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) -66.9597 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) 176.7224 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 178.6402 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) 56.9578 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -59.3601 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -59.4998 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 178.8178 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) 62.4999 -DE/DX = 0.0 ! ! D43 D(4,3,10,9) -57.4786 -DE/DX = 0.0 ! ! D44 D(4,3,10,22) 121.5493 -DE/DX = 0.0 ! ! D45 D(11,3,10,9) -179.8603 -DE/DX = 0.0 ! ! D46 D(11,3,10,22) -0.8324 -DE/DX = 0.0 ! ! D47 D(13,3,10,9) 59.1186 -DE/DX = 0.0 ! ! D48 D(13,3,10,22) -121.8535 -DE/DX = 0.0 ! ! D49 D(4,3,13,14) -173.0512 -DE/DX = 0.0 ! ! D50 D(4,3,13,15) 59.3293 -DE/DX = 0.0 ! ! D51 D(4,3,13,19) -56.9825 -DE/DX = 0.0 ! ! D52 D(10,3,13,14) 71.6663 -DE/DX = 0.0 ! ! D53 D(10,3,13,15) -55.9532 -DE/DX = 0.0 ! ! D54 D(10,3,13,19) -172.2649 -DE/DX = 0.0 ! ! D55 D(11,3,13,14) -51.0793 -DE/DX = 0.0 ! ! D56 D(11,3,13,15) -178.6988 -DE/DX = 0.0 ! ! D57 D(11,3,13,19) 64.9894 -DE/DX = 0.0 ! ! D58 D(2,9,10,3) -0.0552 -DE/DX = 0.0 ! ! D59 D(2,9,10,22) -179.003 -DE/DX = 0.0 ! ! D60 D(23,9,10,3) 179.0903 -DE/DX = 0.0 ! ! D61 D(23,9,10,22) 0.1425 -DE/DX = 0.0 ! ! D62 D(3,13,15,2) -0.0143 -DE/DX = 0.0 ! ! D63 D(3,13,15,16) 126.2857 -DE/DX = 0.0 ! ! D64 D(3,13,15,18) -120.3903 -DE/DX = 0.0 ! ! D65 D(14,13,15,2) -126.3097 -DE/DX = 0.0 ! ! D66 D(14,13,15,16) -0.0096 -DE/DX = 0.0 ! ! D67 D(14,13,15,18) 113.3143 -DE/DX = 0.0 ! ! D68 D(19,13,15,2) 120.3652 -DE/DX = 0.0 ! ! D69 D(19,13,15,16) -113.3347 -DE/DX = 0.0 ! ! D70 D(19,13,15,18) -0.0108 -DE/DX = 0.0 ! ! D71 D(3,13,19,17) 107.783 -DE/DX = 0.0 ! ! D72 D(14,13,19,17) -131.4903 -DE/DX = 0.0 ! ! D73 D(15,13,19,17) -11.2146 -DE/DX = 0.0 ! ! D74 D(2,15,18,17) -107.7681 -DE/DX = 0.0 ! ! D75 D(13,15,18,17) 11.2322 -DE/DX = 0.0 ! ! D76 D(16,15,18,17) 131.5052 -DE/DX = 0.0 ! ! D77 D(19,17,18,15) -18.4502 -DE/DX = 0.0 ! ! D78 D(20,17,18,15) -133.5073 -DE/DX = 0.0 ! ! D79 D(21,17,18,15) 100.3228 -DE/DX = 0.0 ! ! D80 D(18,17,19,13) 18.4424 -DE/DX = 0.0 ! ! D81 D(20,17,19,13) 133.5053 -DE/DX = 0.0 ! ! D82 D(21,17,19,13) -100.3344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153602 -1.776026 -0.125564 2 6 0 -0.656821 -1.405388 0.038719 3 6 0 -2.076193 0.751715 -0.304110 4 6 0 -2.994969 -0.497304 -0.329000 5 1 0 -2.272513 -2.458432 -0.984733 6 1 0 -2.491220 -2.332927 0.766867 7 1 0 -3.535662 -0.538489 -1.290218 8 1 0 -3.762900 -0.400503 0.459333 9 6 0 -0.261124 -0.574428 -1.168134 10 6 0 -0.992006 0.537367 -1.344393 11 1 0 -2.665672 1.673516 -0.473429 12 1 0 -0.039991 -2.316698 0.160832 13 6 0 -1.340453 0.820749 1.062680 14 1 0 -0.767939 1.761562 1.173699 15 6 0 -0.491635 -0.468892 1.267562 16 1 0 0.574045 -0.277286 1.497444 17 6 0 -2.230457 -0.421003 2.852905 18 8 0 -1.005328 -1.072972 2.474120 19 8 0 -2.267448 0.844207 2.169384 20 1 0 -2.170072 -0.209896 3.930126 21 1 0 -3.086187 -1.034382 2.537587 22 1 0 -0.882921 1.251503 -2.144710 23 1 0 0.543448 -0.914991 -1.799856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550714 0.000000 3 C 2.535221 2.604849 0.000000 4 C 1.544155 2.535107 1.550747 0.000000 5 H 1.103625 2.183304 3.287375 2.190423 0.000000 6 H 1.104789 2.180722 3.291543 2.196406 1.769657 7 H 2.190436 3.287144 2.183366 1.103624 2.318416 8 H 2.196362 3.291570 2.180695 1.104788 2.922610 9 C 2.472300 1.517750 2.408250 2.860770 2.762028 10 C 2.861230 2.408245 1.517760 2.472535 3.277784 11 H 3.504650 3.711796 1.107191 2.200400 4.181986 12 H 2.200387 1.107193 3.711798 3.504572 2.513278 13 C 2.969238 2.543921 1.553767 2.532086 3.976640 14 H 4.015305 3.366021 2.217034 3.510020 4.973020 15 C 2.532101 1.553823 2.543788 2.969258 3.493227 16 H 3.510048 2.217098 3.365739 4.015241 4.361364 17 C 3.273113 3.371200 3.371321 3.273350 4.345152 18 O 2.927657 2.482566 3.492104 3.485333 3.935597 19 O 3.485020 3.492066 2.482600 2.927603 4.566826 20 H 4.347603 4.343060 4.343070 4.347782 5.405760 21 H 2.917554 3.504826 3.505063 2.917892 3.885450 22 H 3.854545 3.446383 2.249777 3.288750 4.127970 23 H 3.289181 2.249777 3.446402 3.854643 3.313046 6 7 8 9 10 6 H 0.000000 7 H 2.922750 0.000000 8 H 2.333669 1.769634 0.000000 9 C 3.436551 3.277011 3.865402 0.000000 10 C 3.865702 2.762352 3.436696 1.342142 0.000000 11 H 4.197661 2.513363 2.524978 3.364182 2.202401 12 H 2.525088 4.181781 4.197732 2.202398 3.364182 13 C 3.370081 3.493222 2.779160 2.843941 2.448616 14 H 4.460947 4.361355 3.762265 3.346325 2.808852 15 C 2.779148 3.976579 3.370324 2.448855 2.843455 16 H 3.762347 4.972824 4.461159 2.809111 3.345476 17 C 2.841655 4.345438 2.842180 4.480019 4.479905 18 O 2.590381 4.567111 3.480773 3.750786 4.144202 19 O 3.480130 3.935614 2.590357 4.144500 3.750671 20 H 3.823166 5.405997 3.823589 5.456117 5.455895 21 H 2.275006 3.885875 2.275715 4.682404 4.682495 22 H 4.889995 3.312290 4.219531 2.162026 1.078145 23 H 4.219932 4.128029 4.890119 1.078143 2.162039 11 12 13 14 15 11 H 0.000000 12 H 4.818537 0.000000 13 C 2.200692 3.513987 0.000000 14 H 2.514393 4.264741 1.106899 0.000000 15 C 3.513887 2.200732 1.557447 2.249462 0.000000 16 H 4.264473 2.514512 2.249445 2.462241 1.106902 17 C 3.954861 3.954625 2.353500 3.118058 2.353531 18 O 4.357521 2.798219 2.385509 3.127624 1.443806 19 O 2.798356 4.357426 1.443836 2.020261 2.385586 20 H 4.814993 4.814918 3.157965 3.667494 3.158081 21 H 4.071334 4.070947 2.943544 3.879661 2.943542 22 H 2.479813 4.331064 3.268368 3.359348 3.841414 23 H 4.331077 2.479815 3.841353 4.210191 3.267944 16 17 18 19 20 16 H 0.000000 17 C 3.118198 0.000000 18 O 2.020255 1.438570 0.000000 19 O 3.127831 1.438515 2.315466 0.000000 20 H 3.667787 1.099371 2.054624 2.054465 0.000000 21 H 3.879741 1.099060 2.082185 2.082067 1.859626 22 H 4.210134 5.439603 5.172210 4.549089 6.379347 23 H 3.358541 5.439372 4.548685 5.172116 6.379110 21 22 23 21 H 0.000000 22 H 5.657168 0.000000 23 H 5.657024 2.616706 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694041 -0.772060 1.424339 2 6 0 -0.792948 -1.302420 -0.029500 3 6 0 -0.792995 1.302430 -0.029637 4 6 0 -0.694279 0.772095 1.424260 5 1 0 -1.540899 -1.159281 2.016690 6 1 0 0.224521 -1.166681 1.894527 7 1 0 -1.541315 1.159135 2.016473 8 1 0 0.224099 1.166987 1.894578 9 6 0 -2.021220 -0.671126 -0.659089 10 6 0 -2.020937 0.671015 -0.659772 11 1 0 -0.818553 2.409271 -0.040653 12 1 0 -0.818394 -2.409266 -0.040513 13 6 0 0.417859 0.778789 -0.850507 14 1 0 0.456011 1.231262 -1.859981 15 6 0 0.417765 -0.778658 -0.850607 16 1 0 0.455693 -1.230979 -1.860161 17 6 0 2.294922 -0.000077 0.336491 18 8 0 1.675449 -1.157737 -0.251353 19 8 0 1.675482 1.157729 -0.250964 20 1 0 3.349819 0.000067 0.026959 21 1 0 2.119556 -0.000185 1.421470 22 1 0 -2.801585 1.308255 -1.043060 23 1 0 -2.801165 -1.308451 -1.043662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947899 1.1847623 1.0820724 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16225 -1.10534 -1.04688 -0.97064 -0.95941 Alpha occ. eigenvalues -- -0.94984 -0.85910 -0.80710 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66502 -0.64965 -0.63611 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56242 -0.55615 -0.51822 -0.51799 -0.50281 Alpha occ. eigenvalues -- -0.49213 -0.48782 -0.47041 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41379 -0.38130 -0.38060 -0.35622 Alpha virt. eigenvalues -- 0.02850 0.05997 0.08033 0.11105 0.12195 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16559 0.17454 0.18617 0.19247 Alpha virt. eigenvalues -- 0.19605 0.20204 0.20286 0.20505 0.20907 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22337 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256639 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122154 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256641 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866131 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859142 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.866135 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859137 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172447 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172597 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860102 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860098 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.897354 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862228 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.897348 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862228 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.770434 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486843 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486854 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867849 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888607 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.853448 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853469 Mulliken charges: 1 1 C -0.256639 2 C -0.122154 3 C -0.122115 4 C -0.256641 5 H 0.133869 6 H 0.140858 7 H 0.133865 8 H 0.140863 9 C -0.172447 10 C -0.172597 11 H 0.139898 12 H 0.139902 13 C 0.102646 14 H 0.137772 15 C 0.102652 16 H 0.137772 17 C 0.229566 18 O -0.486843 19 O -0.486854 20 H 0.132151 21 H 0.111393 22 H 0.146552 23 H 0.146531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018089 2 C 0.017749 3 C 0.017783 4 C 0.018088 9 C -0.025916 10 C -0.026045 13 C 0.240418 15 C 0.240424 17 C 0.473110 18 O -0.486843 19 O -0.486854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6028 Y= -0.0001 Z= 0.4160 Tot= 1.6559 N-N= 3.891693945720D+02 E-N=-7.018924839328D+02 KE=-3.769872838659D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C9H12O2|CEJ15|20-Feb-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.1536019286,-1.7760261688,-0.1255639405|C,-0.6568 212956,-1.4053879104,0.0387190247|C,-2.0761929975,0.751714839,-0.30410 98351|C,-2.9949687173,-0.4973041322,-0.3289998676|H,-2.2725134234,-2.4 584324877,-0.9847326609|H,-2.4912200793,-2.3329269599,0.7668674292|H,- 3.5356621906,-0.5384885464,-1.2902183037|H,-3.7628996851,-0.4005030567 ,0.4593328456|C,-0.2611236374,-0.5744277654,-1.1681338812|C,-0.9920060 531,0.5373671139,-1.344393343|H,-2.6656716357,1.673516463,-0.473429472 2|H,-0.0399907127,-2.3166977264,0.1608322414|C,-1.3404531181,0.8207493 652,1.062679556|H,-0.7679391058,1.7615622313,1.1736991591|C,-0.4916352 507,-0.4688916255,1.2675621331|H,0.5740446699,-0.2772855252,1.49744389 6|C,-2.2304574719,-0.4210031623,2.8529049956|O,-1.0053278775,-1.072971 7705,2.4741198815|O,-2.2674478218,0.844206507,2.1693835848|H,-2.170071 9272,-0.2098959803,3.9301257012|H,-3.0861873856,-1.0343816206,2.537586 655|H,-0.882920945,1.2515031898,-2.1447097618|H,0.5434479899,-0.914991 3909,-1.7998564272||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136714|R MSD=4.199e-009|RMSF=4.052e-005|Dipole=-0.0186202,-0.1142075,-0.6411226 |PG=C01 [X(C9H12O2)]||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 4 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:43:54 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=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products\EXO_product_opt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1536019286,-1.7760261688,-0.1255639405 C,0,-0.6568212956,-1.4053879104,0.0387190247 C,0,-2.0761929975,0.751714839,-0.3041098351 C,0,-2.9949687173,-0.4973041322,-0.3289998676 H,0,-2.2725134234,-2.4584324877,-0.9847326609 H,0,-2.4912200793,-2.3329269599,0.7668674292 H,0,-3.5356621906,-0.5384885464,-1.2902183037 H,0,-3.7628996851,-0.4005030567,0.4593328456 C,0,-0.2611236374,-0.5744277654,-1.1681338812 C,0,-0.9920060531,0.5373671139,-1.344393343 H,0,-2.6656716357,1.673516463,-0.4734294722 H,0,-0.0399907127,-2.3166977264,0.1608322414 C,0,-1.3404531181,0.8207493652,1.062679556 H,0,-0.7679391058,1.7615622313,1.1736991591 C,0,-0.4916352507,-0.4688916255,1.2675621331 H,0,0.5740446699,-0.2772855252,1.497443896 C,0,-2.2304574719,-0.4210031623,2.8529049956 O,0,-1.0053278775,-1.0729717705,2.4741198815 O,0,-2.2674478218,0.844206507,2.1693835848 H,0,-2.1700719272,-0.2098959803,3.9301257012 H,0,-3.0861873856,-1.0343816206,2.537586655 H,0,-0.882920945,1.2515031898,-2.1447097618 H,0,0.5434479899,-0.9149913909,-1.7998564272 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5442 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1048 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5178 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1072 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5538 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5507 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5178 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1072 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5538 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3421 calculate D2E/DX2 analytically ! ! R15 R(9,23) 1.0781 calculate D2E/DX2 analytically ! ! R16 R(10,22) 1.0781 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1069 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.5574 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.4438 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.1069 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4438 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4386 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4385 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0994 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9959 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.5276 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.2609 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.5345 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9371 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.5136 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 107.3534 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 110.6522 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 109.296 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 113.1466 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 105.7332 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 110.4644 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 107.366 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 110.6511 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 109.2962 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 113.1462 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 105.7208 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 110.4653 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 110.0015 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.5356 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9336 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.5302 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.2566 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.5117 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 114.5811 calculate D2E/DX2 analytically ! ! A26 A(2,9,23) 119.1783 calculate D2E/DX2 analytically ! ! A27 A(10,9,23) 126.2353 calculate D2E/DX2 analytically ! ! A28 A(3,10,9) 114.5808 calculate D2E/DX2 analytically ! ! A29 A(3,10,22) 119.1773 calculate D2E/DX2 analytically ! ! A30 A(9,10,22) 126.2338 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.7716 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.6942 calculate D2E/DX2 analytically ! ! A33 A(3,13,19) 111.7753 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 114.1243 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 103.9685 calculate D2E/DX2 analytically ! ! A36 A(15,13,19) 105.2204 calculate D2E/DX2 analytically ! ! A37 A(2,15,13) 109.6998 calculate D2E/DX2 analytically ! ! A38 A(2,15,16) 111.7726 calculate D2E/DX2 analytically ! ! A39 A(2,15,18) 111.7715 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 114.1228 calculate D2E/DX2 analytically ! ! A41 A(13,15,18) 105.217 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 103.9698 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 107.1811 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 107.3526 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 109.5486 calculate D2E/DX2 analytically ! ! A46 A(19,17,20) 107.3438 calculate D2E/DX2 analytically ! ! A47 A(19,17,21) 109.543 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 115.5344 calculate D2E/DX2 analytically ! ! A49 A(15,18,17) 109.4767 calculate D2E/DX2 analytically ! ! A50 A(13,19,17) 109.4759 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.7178 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.6281 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 59.5125 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.9579 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -56.9523 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -178.8118 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.721 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 59.3688 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -62.4907 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0139 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 121.0674 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -121.0124 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.0877 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0063 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 117.9139 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.9884 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -117.9303 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.01 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 57.5585 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,23) -121.6521 calculate D2E/DX2 analytically ! ! D21 D(12,2,9,10) 179.9329 calculate D2E/DX2 analytically ! ! D22 D(12,2,9,23) 0.7223 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) -59.0386 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,23) 121.7508 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,13) -59.3146 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,16) 173.0629 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,18) 56.9943 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,13) 55.9595 calculate D2E/DX2 analytically ! ! D29 D(9,2,15,16) -71.663 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,18) 172.2684 calculate D2E/DX2 analytically ! ! D31 D(12,2,15,13) 178.7128 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,16) 51.0903 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,18) -64.9783 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) 54.7227 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) -66.9597 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) 176.7224 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 178.6402 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 56.9578 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -59.3601 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -59.4998 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 178.8178 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) 62.4999 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,9) -57.4786 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,22) 121.5493 calculate D2E/DX2 analytically ! ! D45 D(11,3,10,9) -179.8603 calculate D2E/DX2 analytically ! ! D46 D(11,3,10,22) -0.8324 calculate D2E/DX2 analytically ! ! D47 D(13,3,10,9) 59.1186 calculate D2E/DX2 analytically ! ! D48 D(13,3,10,22) -121.8535 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,14) -173.0512 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,15) 59.3293 calculate D2E/DX2 analytically ! ! D51 D(4,3,13,19) -56.9825 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,14) 71.6663 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,15) -55.9532 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,19) -172.2649 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,14) -51.0793 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,15) -178.6988 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,19) 64.9894 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,3) -0.0552 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,22) -179.003 calculate D2E/DX2 analytically ! ! D60 D(23,9,10,3) 179.0903 calculate D2E/DX2 analytically ! ! D61 D(23,9,10,22) 0.1425 calculate D2E/DX2 analytically ! ! D62 D(3,13,15,2) -0.0143 calculate D2E/DX2 analytically ! ! D63 D(3,13,15,16) 126.2857 calculate D2E/DX2 analytically ! ! D64 D(3,13,15,18) -120.3903 calculate D2E/DX2 analytically ! ! D65 D(14,13,15,2) -126.3097 calculate D2E/DX2 analytically ! ! D66 D(14,13,15,16) -0.0096 calculate D2E/DX2 analytically ! ! D67 D(14,13,15,18) 113.3143 calculate D2E/DX2 analytically ! ! D68 D(19,13,15,2) 120.3652 calculate D2E/DX2 analytically ! ! D69 D(19,13,15,16) -113.3347 calculate D2E/DX2 analytically ! ! D70 D(19,13,15,18) -0.0108 calculate D2E/DX2 analytically ! ! D71 D(3,13,19,17) 107.783 calculate D2E/DX2 analytically ! ! D72 D(14,13,19,17) -131.4903 calculate D2E/DX2 analytically ! ! D73 D(15,13,19,17) -11.2146 calculate D2E/DX2 analytically ! ! D74 D(2,15,18,17) -107.7681 calculate D2E/DX2 analytically ! ! D75 D(13,15,18,17) 11.2322 calculate D2E/DX2 analytically ! ! D76 D(16,15,18,17) 131.5052 calculate D2E/DX2 analytically ! ! D77 D(19,17,18,15) -18.4502 calculate D2E/DX2 analytically ! ! D78 D(20,17,18,15) -133.5073 calculate D2E/DX2 analytically ! ! D79 D(21,17,18,15) 100.3228 calculate D2E/DX2 analytically ! ! D80 D(18,17,19,13) 18.4424 calculate D2E/DX2 analytically ! ! D81 D(20,17,19,13) 133.5053 calculate D2E/DX2 analytically ! ! D82 D(21,17,19,13) -100.3344 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 -2.153602 -1.776026 -0.125564 2 6 0 -0.656821 -1.405388 0.038719 3 6 0 -2.076193 0.751715 -0.304110 4 6 0 -2.994969 -0.497304 -0.329000 5 1 0 -2.272513 -2.458432 -0.984733 6 1 0 -2.491220 -2.332927 0.766867 7 1 0 -3.535662 -0.538489 -1.290218 8 1 0 -3.762900 -0.400503 0.459333 9 6 0 -0.261124 -0.574428 -1.168134 10 6 0 -0.992006 0.537367 -1.344393 11 1 0 -2.665672 1.673516 -0.473429 12 1 0 -0.039991 -2.316698 0.160832 13 6 0 -1.340453 0.820749 1.062680 14 1 0 -0.767939 1.761562 1.173699 15 6 0 -0.491635 -0.468892 1.267562 16 1 0 0.574045 -0.277286 1.497444 17 6 0 -2.230457 -0.421003 2.852905 18 8 0 -1.005328 -1.072972 2.474120 19 8 0 -2.267448 0.844207 2.169384 20 1 0 -2.170072 -0.209896 3.930126 21 1 0 -3.086187 -1.034382 2.537587 22 1 0 -0.882921 1.251503 -2.144710 23 1 0 0.543448 -0.914991 -1.799856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550714 0.000000 3 C 2.535221 2.604849 0.000000 4 C 1.544155 2.535107 1.550747 0.000000 5 H 1.103625 2.183304 3.287375 2.190423 0.000000 6 H 1.104789 2.180722 3.291543 2.196406 1.769657 7 H 2.190436 3.287144 2.183366 1.103624 2.318416 8 H 2.196362 3.291570 2.180695 1.104788 2.922610 9 C 2.472300 1.517750 2.408250 2.860770 2.762028 10 C 2.861230 2.408245 1.517760 2.472535 3.277784 11 H 3.504650 3.711796 1.107191 2.200400 4.181986 12 H 2.200387 1.107193 3.711798 3.504572 2.513278 13 C 2.969238 2.543921 1.553767 2.532086 3.976640 14 H 4.015305 3.366021 2.217034 3.510020 4.973020 15 C 2.532101 1.553823 2.543788 2.969258 3.493227 16 H 3.510048 2.217098 3.365739 4.015241 4.361364 17 C 3.273113 3.371200 3.371321 3.273350 4.345152 18 O 2.927657 2.482566 3.492104 3.485333 3.935597 19 O 3.485020 3.492066 2.482600 2.927603 4.566826 20 H 4.347603 4.343060 4.343070 4.347782 5.405760 21 H 2.917554 3.504826 3.505063 2.917892 3.885450 22 H 3.854545 3.446383 2.249777 3.288750 4.127970 23 H 3.289181 2.249777 3.446402 3.854643 3.313046 6 7 8 9 10 6 H 0.000000 7 H 2.922750 0.000000 8 H 2.333669 1.769634 0.000000 9 C 3.436551 3.277011 3.865402 0.000000 10 C 3.865702 2.762352 3.436696 1.342142 0.000000 11 H 4.197661 2.513363 2.524978 3.364182 2.202401 12 H 2.525088 4.181781 4.197732 2.202398 3.364182 13 C 3.370081 3.493222 2.779160 2.843941 2.448616 14 H 4.460947 4.361355 3.762265 3.346325 2.808852 15 C 2.779148 3.976579 3.370324 2.448855 2.843455 16 H 3.762347 4.972824 4.461159 2.809111 3.345476 17 C 2.841655 4.345438 2.842180 4.480019 4.479905 18 O 2.590381 4.567111 3.480773 3.750786 4.144202 19 O 3.480130 3.935614 2.590357 4.144500 3.750671 20 H 3.823166 5.405997 3.823589 5.456117 5.455895 21 H 2.275006 3.885875 2.275715 4.682404 4.682495 22 H 4.889995 3.312290 4.219531 2.162026 1.078145 23 H 4.219932 4.128029 4.890119 1.078143 2.162039 11 12 13 14 15 11 H 0.000000 12 H 4.818537 0.000000 13 C 2.200692 3.513987 0.000000 14 H 2.514393 4.264741 1.106899 0.000000 15 C 3.513887 2.200732 1.557447 2.249462 0.000000 16 H 4.264473 2.514512 2.249445 2.462241 1.106902 17 C 3.954861 3.954625 2.353500 3.118058 2.353531 18 O 4.357521 2.798219 2.385509 3.127624 1.443806 19 O 2.798356 4.357426 1.443836 2.020261 2.385586 20 H 4.814993 4.814918 3.157965 3.667494 3.158081 21 H 4.071334 4.070947 2.943544 3.879661 2.943542 22 H 2.479813 4.331064 3.268368 3.359348 3.841414 23 H 4.331077 2.479815 3.841353 4.210191 3.267944 16 17 18 19 20 16 H 0.000000 17 C 3.118198 0.000000 18 O 2.020255 1.438570 0.000000 19 O 3.127831 1.438515 2.315466 0.000000 20 H 3.667787 1.099371 2.054624 2.054465 0.000000 21 H 3.879741 1.099060 2.082185 2.082067 1.859626 22 H 4.210134 5.439603 5.172210 4.549089 6.379347 23 H 3.358541 5.439372 4.548685 5.172116 6.379110 21 22 23 21 H 0.000000 22 H 5.657168 0.000000 23 H 5.657024 2.616706 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694041 -0.772060 1.424339 2 6 0 -0.792948 -1.302420 -0.029500 3 6 0 -0.792995 1.302430 -0.029637 4 6 0 -0.694279 0.772095 1.424260 5 1 0 -1.540899 -1.159281 2.016690 6 1 0 0.224521 -1.166681 1.894527 7 1 0 -1.541315 1.159135 2.016473 8 1 0 0.224099 1.166987 1.894578 9 6 0 -2.021220 -0.671126 -0.659089 10 6 0 -2.020937 0.671015 -0.659772 11 1 0 -0.818553 2.409271 -0.040653 12 1 0 -0.818394 -2.409266 -0.040513 13 6 0 0.417859 0.778789 -0.850507 14 1 0 0.456011 1.231262 -1.859981 15 6 0 0.417765 -0.778658 -0.850607 16 1 0 0.455693 -1.230979 -1.860161 17 6 0 2.294922 -0.000077 0.336491 18 8 0 1.675449 -1.157737 -0.251353 19 8 0 1.675482 1.157729 -0.250964 20 1 0 3.349819 0.000067 0.026959 21 1 0 2.119556 -0.000185 1.421470 22 1 0 -2.801585 1.308255 -1.043060 23 1 0 -2.801165 -1.308451 -1.043662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947899 1.1847623 1.0820724 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 389.1693945720 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Products\EXO_product_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) = -0.113671383629 A.U. after 2 cycles NFock= 1 Conv=0.42D-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=9.63D-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 -- -1.16225 -1.10534 -1.04688 -0.97064 -0.95941 Alpha occ. eigenvalues -- -0.94984 -0.85910 -0.80710 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66502 -0.64965 -0.63611 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56242 -0.55615 -0.51822 -0.51799 -0.50281 Alpha occ. eigenvalues -- -0.49213 -0.48782 -0.47041 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41379 -0.38130 -0.38060 -0.35622 Alpha virt. eigenvalues -- 0.02850 0.05997 0.08033 0.11105 0.12195 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16559 0.17454 0.18617 0.19247 Alpha virt. eigenvalues -- 0.19605 0.20204 0.20286 0.20505 0.20907 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22337 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256639 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122154 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256641 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866131 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859142 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.866135 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859137 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172447 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172597 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860102 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860098 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.897354 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862228 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.897348 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862228 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.770434 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486843 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486854 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867849 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888607 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.853448 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853469 Mulliken charges: 1 1 C -0.256639 2 C -0.122154 3 C -0.122115 4 C -0.256641 5 H 0.133869 6 H 0.140858 7 H 0.133865 8 H 0.140863 9 C -0.172447 10 C -0.172597 11 H 0.139898 12 H 0.139902 13 C 0.102646 14 H 0.137772 15 C 0.102652 16 H 0.137772 17 C 0.229566 18 O -0.486843 19 O -0.486854 20 H 0.132151 21 H 0.111393 22 H 0.146552 23 H 0.146531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018089 2 C 0.017749 3 C 0.017783 4 C 0.018088 9 C -0.025916 10 C -0.026045 13 C 0.240418 15 C 0.240424 17 C 0.473110 18 O -0.486843 19 O -0.486854 APT charges: 1 1 C -0.254555 2 C -0.125241 3 C -0.125122 4 C -0.254571 5 H 0.127458 6 H 0.132271 7 H 0.127439 8 H 0.132288 9 C -0.194309 10 C -0.194592 11 H 0.124172 12 H 0.124178 13 C 0.263449 14 H 0.093369 15 C 0.263443 16 H 0.093369 17 C 0.477989 18 O -0.647412 19 O -0.647409 20 H 0.104438 21 H 0.041649 22 H 0.168849 23 H 0.168820 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.001064 3 C -0.000950 4 C 0.005157 9 C -0.025489 10 C -0.025744 13 C 0.356818 15 C 0.356812 17 C 0.624076 18 O -0.647412 19 O -0.647409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6028 Y= -0.0001 Z= 0.4160 Tot= 1.6559 N-N= 3.891693945720D+02 E-N=-7.018924839348D+02 KE=-3.769872838579D+01 Exact polarizability: 71.189 0.007 75.891 6.266 -0.014 53.332 Approx polarizability: 51.219 0.006 61.841 7.417 -0.012 38.405 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1951 -0.1377 -0.0025 1.9604 2.3803 4.8427 Low frequencies --- 103.9760 155.4739 226.3026 Diagonal vibrational polarizability: 14.0170020 5.5452552 18.9413281 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 -- 103.9758 155.4739 226.3026 Red. masses -- 5.0783 2.3783 4.3512 Frc consts -- 0.0323 0.0339 0.1313 IR Inten -- 0.1645 15.2598 7.4591 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.04 0.05 0.00 0.00 0.21 0.00 -0.12 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 -0.08 0.14 -0.04 0.05 0.00 0.00 0.21 0.00 -0.12 5 1 0.14 0.10 0.10 0.05 0.00 0.01 0.31 0.00 0.02 6 1 0.13 0.26 0.03 0.05 -0.01 -0.01 0.29 -0.01 -0.27 7 1 -0.14 0.10 -0.10 0.05 0.00 0.01 0.32 0.01 0.03 8 1 -0.13 0.26 -0.03 0.05 0.01 -0.01 0.30 0.00 -0.28 9 6 0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 0.05 10 6 -0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 0.05 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 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 14 1 0.19 0.09 0.08 -0.02 0.01 -0.04 0.14 0.02 -0.06 15 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 16 1 -0.19 0.09 -0.08 -0.02 -0.01 -0.04 0.14 -0.02 -0.06 17 6 0.00 -0.16 0.00 -0.20 0.00 0.21 -0.05 0.00 0.07 18 8 0.06 -0.04 -0.29 0.04 0.03 -0.10 -0.12 -0.02 0.18 19 8 -0.06 -0.04 0.29 0.04 -0.03 -0.10 -0.12 0.02 0.18 20 1 0.00 -0.05 0.00 -0.07 0.00 0.64 -0.08 0.00 -0.06 21 1 0.00 -0.42 0.00 -0.65 0.00 0.13 0.10 0.00 0.10 22 1 -0.04 -0.14 -0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 23 1 0.04 -0.14 0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 4 5 6 A A A Frequencies -- 230.6367 332.6900 349.4382 Red. masses -- 1.8276 4.4799 2.8147 Frc consts -- 0.0573 0.2921 0.2025 IR Inten -- 0.2261 0.6202 2.4474 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.02 0.02 -0.05 0.01 0.12 0.00 0.07 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 -0.17 -0.01 0.02 -0.02 -0.05 -0.01 0.12 0.00 0.07 5 1 0.40 -0.22 0.16 0.10 -0.07 0.11 0.20 0.00 0.19 6 1 0.37 0.18 -0.24 0.09 -0.01 -0.08 0.18 0.00 -0.05 7 1 -0.40 -0.22 -0.16 -0.10 -0.07 -0.11 0.20 0.00 0.19 8 1 -0.37 0.18 0.23 -0.09 -0.01 0.08 0.18 0.00 -0.05 9 6 -0.01 0.03 0.02 -0.02 0.17 0.01 0.10 0.00 -0.16 10 6 0.01 0.03 -0.02 0.02 0.17 -0.01 0.11 0.00 -0.16 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 0.00 0.00 0.01 -0.04 -0.20 -0.06 -0.08 0.01 0.02 14 1 -0.02 0.02 0.02 -0.03 -0.33 -0.12 -0.12 0.00 0.02 15 6 0.00 0.00 -0.01 0.04 -0.20 0.06 -0.08 -0.01 0.02 16 1 0.02 0.02 -0.02 0.03 -0.33 0.12 -0.12 0.00 0.02 17 6 0.00 -0.02 0.00 0.00 0.11 0.00 -0.08 0.00 -0.02 18 8 -0.04 -0.02 0.05 0.20 0.03 -0.09 -0.08 -0.01 -0.01 19 8 0.04 -0.02 -0.05 -0.20 0.03 0.09 -0.08 0.01 -0.01 20 1 0.00 -0.06 0.00 0.00 0.30 0.00 -0.09 0.00 -0.04 21 1 0.00 0.03 0.00 0.00 0.02 0.00 -0.06 0.00 -0.02 22 1 0.03 0.04 -0.05 0.08 0.22 -0.02 0.25 0.00 -0.45 23 1 -0.03 0.04 0.05 -0.08 0.22 0.02 0.25 0.00 -0.45 7 8 9 A A A Frequencies -- 371.8785 457.1522 534.5068 Red. masses -- 3.3999 4.1078 3.2022 Frc consts -- 0.2770 0.5058 0.5390 IR Inten -- 0.6524 2.3284 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.06 -0.07 0.00 0.03 0.00 0.00 -0.03 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 0.02 -0.13 -0.06 -0.07 0.00 0.03 0.00 0.00 0.03 5 1 -0.01 -0.09 0.10 -0.25 0.02 -0.19 -0.13 -0.01 -0.22 6 1 -0.02 -0.14 0.05 -0.21 -0.02 0.28 -0.11 -0.05 0.13 7 1 0.01 -0.09 -0.10 -0.25 -0.02 -0.19 0.13 -0.01 0.22 8 1 0.02 -0.14 -0.05 -0.21 0.02 0.28 0.11 -0.05 -0.13 9 6 -0.12 -0.01 0.20 0.17 0.00 0.09 0.02 0.07 0.15 10 6 0.12 -0.01 -0.20 0.17 0.00 0.09 -0.02 0.07 -0.15 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 0.08 0.06 -0.03 0.00 0.00 -0.16 -0.12 0.01 0.05 14 1 0.14 0.05 -0.03 0.00 0.03 -0.14 -0.21 0.07 0.07 15 6 -0.08 0.06 0.03 0.00 0.00 -0.16 0.12 0.01 -0.05 16 1 -0.14 0.05 0.03 0.00 -0.03 -0.14 0.21 0.07 -0.07 17 6 0.00 0.03 0.00 -0.13 0.00 -0.06 0.00 -0.04 0.00 18 8 -0.05 0.08 -0.04 -0.15 -0.04 0.04 0.08 -0.10 0.05 19 8 0.05 0.08 0.04 -0.15 0.04 0.04 -0.08 -0.10 -0.05 20 1 0.00 -0.03 0.00 -0.16 0.00 -0.16 0.00 0.09 0.00 21 1 0.00 0.02 0.00 -0.04 0.00 -0.04 0.00 -0.01 0.00 22 1 0.29 0.02 -0.49 0.13 -0.02 0.13 0.07 -0.01 -0.46 23 1 -0.29 0.02 0.49 0.13 0.02 0.13 -0.07 -0.01 0.46 10 11 12 A A A Frequencies -- 570.4968 622.2353 691.1106 Red. masses -- 4.4273 6.3789 7.2697 Frc consts -- 0.8490 1.4552 2.0458 IR Inten -- 0.1528 3.0295 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.17 0.18 0.01 0.04 0.20 -0.01 0.00 0.00 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 -0.03 -0.17 -0.18 0.01 -0.04 0.20 -0.01 0.00 0.00 5 1 0.01 -0.14 0.17 -0.03 -0.07 0.07 -0.03 0.01 -0.02 6 1 -0.01 -0.11 0.28 -0.03 -0.09 0.16 -0.02 0.01 0.03 7 1 -0.01 -0.14 -0.17 -0.03 0.07 0.07 -0.03 -0.01 -0.02 8 1 0.01 -0.11 -0.28 -0.03 0.09 0.16 -0.02 -0.01 0.03 9 6 0.18 0.12 -0.02 -0.16 0.01 -0.08 0.04 0.00 0.02 10 6 -0.18 0.12 0.02 -0.16 -0.01 -0.08 0.04 0.00 0.02 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 0.00 0.07 -0.09 0.10 -0.04 -0.19 -0.13 -0.07 -0.12 14 1 0.11 0.02 -0.10 0.09 0.20 -0.07 0.06 0.17 0.00 15 6 0.00 0.07 0.09 0.10 0.04 -0.19 -0.13 0.07 -0.12 16 1 -0.11 0.02 0.10 0.09 -0.20 -0.07 0.06 -0.17 0.00 17 6 0.00 -0.06 0.00 0.02 0.00 0.02 0.23 0.00 0.20 18 8 -0.01 -0.03 0.01 0.00 0.00 0.02 -0.05 0.38 -0.02 19 8 0.01 -0.03 -0.01 0.00 0.00 0.02 -0.05 -0.38 -0.02 20 1 0.00 -0.06 0.00 0.02 0.00 0.01 0.19 0.00 -0.04 21 1 0.00 -0.04 0.00 0.04 0.00 0.02 0.57 0.00 0.24 22 1 -0.37 0.00 0.21 0.01 0.17 -0.09 0.07 -0.03 -0.10 23 1 0.37 0.00 -0.21 0.01 -0.17 -0.09 0.07 0.03 -0.10 13 14 15 A A A Frequencies -- 748.8603 793.6843 826.8051 Red. masses -- 5.6993 1.2884 1.5252 Frc consts -- 1.8831 0.4782 0.6143 IR Inten -- 0.9760 19.0805 58.5997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 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 0.04 -0.02 -0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 5 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 6 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 7 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 8 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 9 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 10 6 0.14 -0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 11 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 0.03 -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 0.21 -0.20 -0.01 0.00 0.03 0.03 0.02 -0.06 14 1 -0.05 0.18 -0.21 -0.02 -0.04 0.02 0.05 0.08 -0.02 15 6 0.04 0.21 0.20 -0.01 0.00 0.03 0.03 -0.02 -0.06 16 1 0.05 0.18 0.21 -0.02 0.04 0.02 0.05 -0.08 -0.02 17 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.17 -0.13 0.04 0.00 0.00 0.00 0.02 -0.03 0.01 19 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 0.03 0.01 20 1 0.00 0.29 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 21 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 22 1 0.18 -0.02 0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 23 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 16 17 18 A A A Frequencies -- 894.9828 907.2317 924.2668 Red. masses -- 3.4145 2.5146 2.9667 Frc consts -- 1.6114 1.2194 1.4932 IR Inten -- 22.3785 19.2144 13.4494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 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 0.00 -0.03 -0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 5 1 0.02 0.06 0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 6 1 -0.01 0.01 0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 7 1 -0.02 0.06 -0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 8 1 0.01 0.01 -0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.03 9 6 -0.11 -0.03 -0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 10 6 0.11 -0.03 0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 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 -0.04 -0.03 0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 14 1 -0.10 0.23 0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 15 6 0.04 -0.03 -0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 16 1 0.10 0.23 -0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 17 6 0.00 0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 18 8 0.02 -0.05 0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 19 8 -0.02 -0.05 -0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 20 1 0.00 0.31 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 21 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.09 0.09 0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 23 1 -0.09 0.09 -0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 19 20 21 A A A Frequencies -- 955.4666 965.2765 969.1963 Red. masses -- 1.5818 1.8177 2.3830 Frc consts -- 0.8508 0.9979 1.3189 IR Inten -- 0.1841 0.6468 8.4683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.03 -0.10 0.00 -0.06 0.01 -0.14 0.15 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 0.08 -0.01 -0.03 0.10 0.00 0.06 0.01 0.14 0.15 5 1 0.11 0.01 0.27 0.10 -0.03 0.18 0.01 -0.15 0.09 6 1 0.07 -0.02 -0.23 0.07 -0.11 -0.40 0.00 -0.17 0.10 7 1 -0.11 0.01 -0.27 -0.10 -0.03 -0.18 0.01 0.15 0.09 8 1 -0.07 -0.02 0.23 -0.07 -0.11 0.40 0.00 0.17 0.09 9 6 0.09 -0.01 -0.10 0.04 -0.01 0.11 -0.02 0.00 -0.01 10 6 -0.09 -0.01 0.10 -0.04 -0.01 -0.11 -0.02 0.00 -0.01 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 -0.02 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.07 -0.01 14 1 -0.01 0.01 0.03 0.11 0.02 0.04 0.10 -0.29 -0.12 15 6 0.02 -0.01 -0.02 -0.01 -0.01 -0.03 0.01 0.07 -0.01 16 1 0.01 0.01 -0.03 -0.11 0.02 -0.04 0.11 0.29 -0.12 17 6 0.00 0.01 0.00 0.00 0.08 0.00 0.03 0.00 -0.01 18 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 19 8 0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 20 1 0.00 0.01 0.00 0.00 0.22 0.00 0.05 0.00 0.10 21 1 0.00 -0.04 0.00 0.00 -0.06 0.00 -0.09 0.00 -0.02 22 1 0.19 -0.06 -0.54 -0.34 -0.18 0.22 -0.06 -0.10 -0.12 23 1 -0.19 -0.06 0.54 0.34 -0.18 -0.22 -0.06 0.10 -0.11 22 23 24 A A A Frequencies -- 991.9022 994.7246 1035.7041 Red. masses -- 1.5924 1.8491 2.0496 Frc consts -- 0.9231 1.0780 1.2953 IR Inten -- 3.7211 44.7254 5.7713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.06 -0.01 -0.05 0.01 0.04 0.01 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 -0.03 0.04 0.09 0.04 4 6 0.00 0.02 0.02 -0.06 -0.01 0.05 0.01 -0.04 0.01 5 1 0.01 -0.05 0.02 -0.08 -0.06 -0.24 0.02 -0.03 -0.02 6 1 0.00 -0.02 0.00 -0.05 -0.03 0.12 0.02 0.23 0.17 7 1 0.01 0.05 0.01 0.08 -0.06 0.24 0.02 0.03 -0.02 8 1 0.00 0.02 0.00 0.05 -0.03 -0.12 0.02 -0.23 0.17 9 6 0.00 0.00 0.01 0.02 0.00 -0.05 -0.09 -0.03 -0.06 10 6 0.00 0.00 0.01 -0.02 0.00 0.05 -0.09 0.03 -0.06 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 0.05 0.05 0.02 0.08 0.00 -0.01 -0.05 -0.04 -0.06 14 1 0.06 0.00 0.00 0.36 0.09 0.03 -0.12 -0.23 -0.14 15 6 0.05 -0.05 0.02 -0.08 0.00 0.01 -0.05 0.04 -0.06 16 1 0.07 0.00 0.00 -0.35 0.09 -0.03 -0.12 0.23 -0.14 17 6 -0.15 0.00 0.11 0.00 0.16 0.00 0.04 0.00 0.11 18 8 0.02 0.01 -0.04 -0.02 -0.08 0.00 0.03 -0.07 0.00 19 8 0.02 -0.01 -0.04 0.02 -0.08 0.00 0.03 0.07 0.00 20 1 -0.31 0.00 -0.66 0.00 0.61 -0.01 -0.02 0.00 -0.10 21 1 0.58 0.00 0.17 0.01 -0.18 0.00 0.28 0.00 0.12 22 1 0.01 -0.01 -0.03 0.07 -0.01 -0.16 -0.08 0.08 0.00 23 1 0.01 0.01 -0.04 -0.07 -0.01 0.16 -0.08 -0.08 0.00 25 26 27 A A A Frequencies -- 1048.9777 1056.2981 1075.1759 Red. masses -- 2.2648 1.2770 2.3578 Frc consts -- 1.4683 0.8395 1.6059 IR Inten -- 5.2249 0.0119 19.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 -0.01 0.00 0.02 -0.05 0.01 0.02 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 -0.02 -0.02 -0.02 0.01 0.00 -0.02 0.05 0.01 -0.02 5 1 -0.03 0.29 0.15 0.02 0.00 0.05 0.05 -0.07 0.08 6 1 -0.04 -0.32 -0.26 0.02 0.06 0.01 0.05 0.17 -0.01 7 1 -0.03 -0.29 0.15 -0.02 0.00 -0.05 -0.05 -0.06 -0.08 8 1 -0.04 0.32 -0.26 -0.02 0.06 -0.01 -0.05 0.16 0.01 9 6 0.10 0.01 0.04 -0.02 0.00 0.01 -0.04 0.01 0.00 10 6 0.10 -0.01 0.04 0.02 0.00 -0.01 0.04 0.01 0.00 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 -0.09 -0.05 -0.06 -0.01 -0.04 -0.09 -0.03 -0.08 14 1 -0.25 -0.16 -0.09 -0.13 -0.16 -0.09 0.17 0.00 -0.03 15 6 -0.02 0.09 -0.05 0.06 -0.01 0.04 0.09 -0.03 0.08 16 1 -0.25 0.16 -0.09 0.13 -0.16 0.09 -0.17 0.00 0.03 17 6 0.10 0.00 0.14 0.00 -0.01 0.00 0.00 0.19 0.00 18 8 -0.01 -0.09 -0.03 -0.06 0.03 0.00 -0.07 -0.07 -0.07 19 8 -0.01 0.09 -0.03 0.06 0.03 0.00 0.07 -0.07 0.07 20 1 0.04 0.00 -0.01 0.00 0.46 0.00 0.00 -0.42 0.00 21 1 0.23 0.00 0.12 0.00 -0.78 0.00 0.00 0.31 0.00 22 1 -0.04 -0.18 0.03 0.03 0.05 0.05 0.12 0.19 0.12 23 1 -0.04 0.18 0.03 -0.03 0.05 -0.05 -0.12 0.19 -0.12 28 29 30 A A A Frequencies -- 1085.3369 1090.0518 1093.2367 Red. masses -- 1.5658 1.2758 1.5866 Frc consts -- 1.0867 0.8932 1.1172 IR Inten -- 6.3565 1.9249 10.3887 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.03 -0.01 -0.02 -0.01 -0.06 -0.01 -0.02 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 0.01 0.11 -0.03 -0.01 0.02 -0.01 0.06 -0.01 0.02 5 1 -0.01 -0.18 -0.12 0.01 0.25 0.19 0.06 -0.20 0.00 6 1 0.01 0.05 0.08 -0.02 -0.18 -0.13 0.04 0.12 -0.07 7 1 -0.01 0.18 -0.12 0.01 -0.25 0.19 -0.06 -0.20 0.00 8 1 0.01 -0.06 0.07 -0.02 0.18 -0.13 -0.04 0.12 0.07 9 6 0.00 0.01 -0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 10 6 0.00 -0.01 -0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 11 1 0.00 -0.01 -0.30 0.47 0.03 -0.06 -0.50 -0.03 -0.19 12 1 0.00 0.01 -0.30 0.47 -0.03 -0.06 0.50 -0.03 0.19 13 6 -0.07 0.00 -0.01 0.03 -0.05 0.00 0.08 0.00 0.05 14 1 -0.27 0.43 0.17 0.04 0.28 0.15 0.11 -0.20 -0.05 15 6 -0.07 0.00 -0.01 0.03 0.05 0.00 -0.08 0.00 -0.05 16 1 -0.27 -0.42 0.17 0.04 -0.27 0.15 -0.11 -0.20 0.05 17 6 0.04 0.00 0.05 -0.08 0.00 -0.05 0.00 -0.07 0.00 18 8 0.02 -0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 19 8 0.02 0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 20 1 0.03 0.00 0.02 -0.08 0.00 -0.11 0.00 0.16 0.00 21 1 0.11 0.00 0.05 -0.04 0.00 -0.04 0.00 0.02 0.00 22 1 0.09 0.15 0.09 -0.06 -0.02 0.00 0.13 0.20 0.07 23 1 0.09 -0.15 0.09 -0.06 0.02 0.00 -0.13 0.20 -0.07 31 32 33 A A A Frequencies -- 1116.8020 1130.2650 1136.3157 Red. masses -- 1.5770 1.3609 1.1387 Frc consts -- 1.1589 1.0243 0.8663 IR Inten -- 0.9370 25.9295 0.1272 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.07 -0.02 -0.05 -0.02 0.07 0.00 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 -0.01 -0.02 0.07 -0.02 0.05 -0.02 -0.07 0.00 0.00 5 1 0.00 -0.05 -0.08 0.03 0.22 0.22 -0.03 0.44 0.15 6 1 -0.04 -0.21 -0.10 -0.01 -0.11 -0.09 -0.04 -0.41 -0.14 7 1 0.00 -0.05 0.08 0.03 -0.22 0.22 0.03 0.44 -0.15 8 1 0.04 -0.21 0.10 -0.01 0.11 -0.09 0.05 -0.41 0.14 9 6 -0.02 0.01 -0.02 -0.04 0.00 -0.02 0.00 0.01 0.00 10 6 0.02 0.01 0.02 -0.04 0.00 -0.02 0.00 0.01 0.00 11 1 0.01 -0.01 -0.55 -0.13 0.02 -0.05 -0.24 -0.01 0.06 12 1 -0.01 -0.01 0.55 -0.13 -0.02 -0.05 0.24 -0.01 -0.06 13 6 -0.10 0.01 -0.01 0.06 0.03 -0.01 0.01 0.00 0.01 14 1 -0.10 0.19 0.07 -0.04 -0.19 -0.11 0.04 -0.14 -0.05 15 6 0.10 0.01 0.01 0.06 -0.03 -0.01 -0.01 0.00 -0.01 16 1 0.10 0.19 -0.07 -0.04 0.19 -0.11 -0.04 -0.14 0.05 17 6 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.00 18 8 -0.02 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 19 8 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 -0.15 0.00 0.02 0.00 0.02 0.00 0.03 0.00 21 1 0.00 -0.13 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 22 1 0.12 0.16 0.03 0.26 0.46 0.15 0.04 0.06 0.02 23 1 -0.12 0.16 -0.03 0.26 -0.46 0.15 -0.04 0.07 -0.02 34 35 36 A A A Frequencies -- 1145.3171 1161.7326 1194.8125 Red. masses -- 2.7282 2.0814 1.7128 Frc consts -- 2.1085 1.6551 1.4406 IR Inten -- 115.9316 64.2359 4.3569 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.01 0.01 0.05 0.00 0.13 0.05 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 0.02 0.01 -0.03 -0.01 -0.01 0.05 0.00 -0.13 0.05 5 1 0.03 0.05 0.03 -0.01 -0.16 -0.07 0.02 0.25 0.16 6 1 -0.01 0.29 0.27 0.00 -0.35 -0.27 0.00 0.23 0.14 7 1 0.03 -0.05 0.03 -0.01 0.16 -0.07 0.02 -0.25 0.16 8 1 -0.01 -0.29 0.27 0.00 0.35 -0.27 0.00 -0.23 0.14 9 6 -0.03 0.00 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.01 10 6 -0.03 0.00 -0.02 -0.02 0.02 0.01 0.01 0.00 0.01 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 0.19 0.00 0.02 0.01 0.11 0.05 -0.04 -0.02 0.02 14 1 -0.19 0.14 0.06 -0.02 0.21 0.09 0.26 0.23 0.12 15 6 0.19 0.00 0.02 0.01 -0.11 0.05 -0.04 0.02 0.02 16 1 -0.19 -0.14 0.06 -0.02 -0.21 0.09 0.26 -0.23 0.12 17 6 0.10 0.00 0.06 0.11 0.00 0.07 0.04 0.00 0.03 18 8 -0.13 0.00 -0.06 -0.07 -0.03 -0.05 -0.02 -0.04 -0.03 19 8 -0.13 0.00 -0.06 -0.07 0.03 -0.05 -0.02 0.04 -0.03 20 1 0.05 0.00 0.02 0.08 0.00 0.08 0.02 0.00 0.02 21 1 -0.11 0.00 0.01 -0.02 0.00 0.03 0.02 0.00 0.02 22 1 -0.27 -0.32 -0.08 0.06 0.07 -0.06 0.16 0.21 0.05 23 1 -0.27 0.32 -0.08 0.06 -0.07 -0.06 0.16 -0.21 0.05 37 38 39 A A A Frequencies -- 1210.5714 1213.1159 1218.3508 Red. masses -- 2.2002 1.4868 1.6182 Frc consts -- 1.8998 1.2891 1.4152 IR Inten -- 0.1382 1.8741 9.7152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.01 0.00 -0.02 0.02 -0.05 -0.02 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 0.00 0.00 -0.08 0.01 0.00 0.02 0.02 0.05 -0.02 5 1 -0.01 -0.01 0.03 0.03 0.07 0.08 -0.03 -0.22 -0.19 6 1 0.03 -0.12 -0.11 0.00 -0.05 -0.06 -0.01 -0.02 0.03 7 1 0.01 -0.01 -0.02 -0.03 0.07 -0.08 -0.03 0.22 -0.19 8 1 -0.03 -0.12 0.11 0.00 -0.05 0.06 -0.01 0.02 0.03 9 6 -0.01 0.02 0.02 -0.04 0.00 -0.01 0.02 -0.01 0.00 10 6 0.01 0.02 -0.02 0.04 0.00 0.01 0.02 0.01 0.00 11 1 -0.12 0.01 -0.41 0.08 0.02 0.24 0.01 0.01 0.24 12 1 0.12 0.01 0.41 -0.08 0.02 -0.24 0.01 -0.01 0.24 13 6 0.10 -0.07 -0.10 -0.01 -0.07 -0.02 0.03 -0.10 0.00 14 1 -0.25 0.37 0.12 0.42 0.34 0.17 0.50 0.07 0.07 15 6 -0.10 -0.07 0.10 0.01 -0.07 0.02 0.03 0.10 0.00 16 1 0.25 0.38 -0.12 -0.42 0.34 -0.17 0.50 -0.06 0.07 17 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.02 0.00 0.02 18 8 0.00 0.01 -0.01 0.03 0.05 0.04 -0.03 -0.03 -0.03 19 8 0.00 0.01 0.01 -0.03 0.05 -0.04 -0.03 0.03 -0.03 20 1 0.00 0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 -0.08 21 1 0.00 -0.10 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 22 1 -0.08 -0.09 0.00 0.05 0.04 0.03 0.11 0.18 0.12 23 1 0.08 -0.09 0.00 -0.05 0.04 -0.03 0.11 -0.18 0.12 40 41 42 A A A Frequencies -- 1230.8396 1241.3413 1262.7855 Red. masses -- 1.4879 1.7872 1.6009 Frc consts -- 1.3281 1.6225 1.5041 IR Inten -- 0.6271 3.0105 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.02 -0.08 -0.05 -0.02 0.01 -0.05 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 0.00 -0.03 -0.02 0.08 -0.05 0.02 0.01 0.05 5 1 0.02 0.05 0.09 0.03 0.21 0.20 0.10 -0.01 0.12 6 1 0.03 -0.04 -0.11 0.01 0.07 0.03 -0.06 -0.09 0.00 7 1 -0.02 0.05 -0.09 0.03 -0.21 0.20 -0.10 -0.01 -0.12 8 1 -0.03 -0.04 0.11 0.01 -0.07 0.03 0.06 -0.09 0.00 9 6 -0.02 -0.02 0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 10 6 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.02 11 1 0.47 0.00 -0.22 0.06 -0.04 -0.04 0.12 0.01 0.26 12 1 -0.47 0.00 0.22 0.06 0.04 -0.04 -0.12 0.01 -0.26 13 6 0.00 0.05 0.00 -0.08 0.08 0.01 0.06 -0.03 -0.02 14 1 0.20 -0.23 -0.11 0.51 -0.08 -0.04 -0.45 0.12 0.04 15 6 0.00 0.05 0.00 -0.08 -0.08 0.01 -0.06 -0.03 0.02 16 1 -0.20 -0.23 0.11 0.51 0.08 -0.04 0.45 0.12 -0.04 17 6 0.00 -0.01 0.00 0.04 0.00 0.03 0.00 -0.02 0.00 18 8 -0.01 -0.01 0.00 -0.02 -0.03 -0.02 -0.03 -0.01 -0.03 19 8 0.01 -0.01 0.00 -0.02 0.03 -0.02 0.03 -0.01 0.03 20 1 0.00 0.12 0.00 0.05 0.00 0.10 0.00 0.34 0.00 21 1 0.00 0.16 0.00 0.08 0.00 0.02 0.00 0.32 0.00 22 1 0.12 0.18 0.09 -0.16 -0.24 -0.07 0.10 0.12 0.04 23 1 -0.12 0.18 -0.09 -0.16 0.24 -0.07 -0.10 0.12 -0.04 43 44 45 A A A Frequencies -- 1265.8339 1283.8529 1287.6911 Red. masses -- 1.9363 1.1921 1.1450 Frc consts -- 1.8280 1.1577 1.1186 IR Inten -- 3.3459 10.5105 2.1307 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 0.01 -0.05 0.00 -0.02 0.02 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 0.02 -0.02 0.00 0.00 0.01 0.05 0.00 0.02 0.02 5 1 -0.05 -0.08 -0.15 0.29 -0.06 0.34 -0.10 0.09 -0.07 6 1 0.00 0.09 0.08 -0.25 -0.09 0.35 0.09 0.09 -0.08 7 1 -0.05 0.08 -0.15 -0.29 -0.06 -0.34 -0.10 -0.09 -0.07 8 1 0.00 -0.09 0.08 0.25 -0.09 -0.35 0.09 -0.09 -0.08 9 6 0.05 -0.01 0.01 -0.05 0.04 -0.02 0.00 0.00 0.00 10 6 0.05 0.01 0.01 0.05 0.04 0.02 0.00 0.00 0.00 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 0.01 0.13 -0.01 -0.01 0.01 0.00 0.02 -0.02 0.01 14 1 0.02 -0.21 -0.13 0.08 -0.04 -0.02 0.00 0.04 0.03 15 6 0.01 -0.13 -0.01 0.01 0.01 0.00 0.03 0.02 0.01 16 1 0.02 0.21 -0.13 -0.08 -0.04 0.02 0.00 -0.04 0.03 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 -0.05 18 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 19 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 20 1 0.05 0.00 0.15 0.00 0.03 0.00 0.14 0.00 0.64 21 1 0.12 0.00 0.01 0.00 0.03 0.00 0.67 0.00 0.07 22 1 0.10 0.12 0.10 -0.14 -0.23 -0.07 0.00 0.01 0.00 23 1 0.10 -0.12 0.10 0.14 -0.23 0.07 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1290.3721 1295.4424 1298.5081 Red. masses -- 1.4994 1.1747 1.5953 Frc consts -- 1.4709 1.1615 1.5848 IR Inten -- 4.2362 14.7966 11.4158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 0.01 -0.06 0.04 -0.01 -0.02 -0.03 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 -0.01 0.06 -0.02 0.01 0.06 0.04 0.01 -0.02 0.03 5 1 0.20 -0.33 0.04 -0.29 0.31 -0.17 0.01 0.08 0.06 6 1 -0.21 -0.28 0.13 0.27 0.33 -0.18 0.01 0.05 0.01 7 1 -0.20 -0.33 -0.04 -0.28 -0.31 -0.17 -0.01 0.08 -0.06 8 1 0.21 -0.28 -0.13 0.27 -0.33 -0.18 -0.01 0.05 -0.01 9 6 0.09 -0.06 0.05 0.01 0.00 0.01 -0.02 0.01 -0.01 10 6 -0.09 -0.06 -0.05 0.01 0.00 0.01 0.02 0.01 0.01 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 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.03 14 1 0.01 0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 -0.06 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 -0.03 16 1 -0.01 0.01 0.00 -0.06 0.00 0.00 0.25 -0.12 0.06 17 6 0.00 0.02 0.00 0.02 0.00 0.02 0.00 0.14 0.00 18 8 0.02 0.00 0.01 0.01 0.00 0.00 0.04 -0.03 0.01 19 8 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 -0.03 -0.01 20 1 0.00 -0.14 0.00 -0.05 0.00 -0.23 0.00 -0.63 0.00 21 1 0.00 -0.15 0.00 -0.24 0.00 -0.02 0.00 -0.58 0.00 22 1 0.19 0.34 0.10 0.02 0.02 0.00 -0.01 -0.02 -0.01 23 1 -0.19 0.34 -0.10 0.02 -0.02 0.00 0.00 -0.02 0.01 49 50 51 A A A Frequencies -- 1300.1967 1327.6526 1740.2087 Red. masses -- 1.5000 1.6353 8.4057 Frc consts -- 1.4940 1.6983 14.9978 IR Inten -- 24.9238 14.6149 0.0882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.02 0.00 0.09 0.08 0.00 0.01 0.00 2 6 0.05 -0.03 0.11 0.03 -0.06 0.03 0.00 -0.04 0.00 3 6 0.05 0.03 0.11 -0.03 -0.06 -0.03 0.00 0.04 0.00 4 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 5 1 -0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 6 1 0.14 -0.12 -0.39 -0.02 -0.36 -0.25 0.00 -0.01 -0.01 7 1 -0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 8 1 0.14 0.13 -0.39 0.02 -0.36 0.25 0.00 0.01 -0.01 9 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 -0.04 0.58 -0.02 10 6 -0.03 0.00 -0.02 0.07 0.05 0.04 -0.04 -0.58 -0.02 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 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 14 1 0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 15 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.00 16 1 0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 17 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 21 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 0.26 -0.15 0.13 23 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 0.26 0.15 0.13 52 53 54 A A A Frequencies -- 2655.9860 2665.6765 2687.6508 Red. masses -- 1.0904 1.0812 1.0921 Frc consts -- 4.5320 4.5267 4.6477 IR Inten -- 20.0019 0.1363 84.9207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 5 1 0.00 0.00 0.00 0.35 0.18 -0.27 0.34 0.18 -0.27 6 1 -0.01 0.01 -0.01 0.42 -0.19 0.24 0.42 -0.20 0.24 7 1 0.00 0.00 0.00 -0.35 0.18 0.27 0.34 -0.18 -0.27 8 1 -0.01 -0.01 -0.01 -0.42 -0.19 -0.24 0.42 0.20 0.24 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 17 6 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.51 0.00 -0.11 0.00 0.00 0.00 0.06 0.00 -0.02 21 1 0.09 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.00 0.00 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 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2692.8561 2699.3470 2701.9249 Red. masses -- 1.0671 1.0585 1.0511 Frc consts -- 4.5592 4.5442 4.5212 IR Inten -- 17.4924 57.8416 33.3482 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 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 7 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 12 1 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 13 6 0.00 0.02 -0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 14 1 -0.01 -0.28 0.64 -0.01 -0.24 0.53 0.01 0.15 -0.34 15 6 0.00 0.02 0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 16 1 0.01 -0.28 -0.64 -0.01 0.24 0.53 0.01 -0.15 -0.34 17 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.44 0.00 -0.12 0.68 0.00 -0.19 21 1 0.00 0.00 0.00 -0.05 0.00 0.30 -0.08 0.00 0.43 22 1 0.00 0.00 0.00 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 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2716.9797 2718.4216 2745.6662 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6432 4.6513 4.6719 IR Inten -- 95.1214 2.9022 28.1040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.03 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 0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 5 1 -0.03 -0.01 0.02 0.04 0.02 -0.03 0.40 0.18 -0.28 6 1 0.03 -0.01 0.01 -0.04 0.02 -0.02 -0.41 0.17 -0.20 7 1 0.03 -0.01 -0.02 0.04 -0.02 -0.03 -0.40 0.17 0.27 8 1 -0.03 -0.01 -0.01 -0.04 -0.02 -0.02 0.40 0.16 0.20 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 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 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 1 0.03 -0.02 0.01 0.05 -0.04 0.02 0.00 0.00 0.00 23 1 -0.03 -0.02 -0.01 0.05 0.04 0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0539 2764.9291 2777.5751 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6431 4.8269 4.9295 IR Inten -- 41.9299 96.0143 89.2401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.40 0.18 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 6 1 -0.39 0.16 -0.19 0.00 0.00 0.00 0.02 -0.01 0.01 7 1 0.41 -0.18 -0.28 0.00 0.00 0.00 -0.02 0.01 0.01 8 1 -0.40 -0.16 -0.20 0.00 0.00 0.00 0.02 0.01 0.01 9 6 0.00 0.00 0.00 0.04 0.04 0.02 0.04 0.04 0.02 10 6 0.00 0.00 0.00 -0.04 0.04 -0.02 0.04 -0.04 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.02 -0.01 0.51 -0.42 0.25 -0.50 0.42 -0.25 23 1 -0.03 -0.02 -0.01 -0.51 -0.42 -0.25 -0.50 -0.42 -0.25 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.727451523.293951667.85631 X 0.99996 0.00000 0.00870 Y 0.00000 1.00000 0.00000 Z -0.00870 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09573 0.05686 0.05193 Rotational constants (GHZ): 1.99479 1.18476 1.08207 Zero-point vibrational energy 484656.0 (Joules/Mol) 115.83555 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.60 223.69 325.60 331.83 478.67 (Kelvin) 502.76 535.05 657.74 769.04 820.82 895.26 994.35 1077.44 1141.93 1189.59 1287.68 1305.30 1329.81 1374.70 1388.82 1394.46 1427.12 1431.18 1490.15 1509.24 1519.78 1546.94 1561.56 1568.34 1572.92 1606.83 1626.20 1634.90 1647.85 1671.47 1719.07 1741.74 1745.40 1752.93 1770.90 1786.01 1816.86 1821.25 1847.18 1852.70 1856.56 1863.85 1868.26 1870.69 1910.19 2503.77 3821.37 3835.31 3866.93 3874.41 3883.75 3887.46 3909.12 3911.20 3950.40 3950.95 3978.11 3996.31 Zero-point correction= 0.184596 (Hartree/Particle) Thermal correction to Energy= 0.192915 Thermal correction to Enthalpy= 0.193859 Thermal correction to Gibbs Free Energy= 0.151641 Sum of electronic and zero-point Energies= 0.070924 Sum of electronic and thermal Energies= 0.079243 Sum of electronic and thermal Enthalpies= 0.080188 Sum of electronic and thermal Free Energies= 0.037969 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.056 35.040 88.856 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.221 Vibrational 119.278 29.079 18.668 Vibration 1 0.605 1.946 3.378 Vibration 2 0.620 1.897 2.604 Vibration 3 0.650 1.801 1.908 Vibration 4 0.652 1.794 1.874 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.744 1.530 1.072 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.177927D-69 -69.749758 -160.604754 Total V=0 0.143943D+16 15.158192 34.903027 Vib (Bot) 0.444719D-83 -83.351914 -191.924875 Vib (Bot) 1 0.197226D+01 0.294964 0.679179 Vib (Bot) 2 0.130210D+01 0.114646 0.263982 Vib (Bot) 3 0.871730D+00 -0.059618 -0.137275 Vib (Bot) 4 0.853739D+00 -0.068675 -0.158130 Vib (Bot) 5 0.560691D+00 -0.251276 -0.578585 Vib (Bot) 6 0.528182D+00 -0.277217 -0.638315 Vib (Bot) 7 0.488937D+00 -0.310747 -0.715521 Vib (Bot) 8 0.372935D+00 -0.428367 -0.986351 Vib (Bot) 9 0.297951D+00 -0.525855 -1.210827 Vib (Bot) 10 0.269642D+00 -0.569212 -1.310660 Vib (V=0) 0.359779D+02 1.556036 3.582905 Vib (V=0) 1 0.253465D+01 0.403918 0.930055 Vib (V=0) 2 0.189480D+01 0.277564 0.639115 Vib (V=0) 3 0.150494D+01 0.177520 0.408756 Vib (V=0) 4 0.148938D+01 0.173005 0.398359 Vib (V=0) 5 0.125125D+01 0.097344 0.224142 Vib (V=0) 6 0.122731D+01 0.088953 0.204823 Vib (V=0) 7 0.119933D+01 0.078938 0.181761 Vib (V=0) 8 0.112376D+01 0.050675 0.116683 Vib (V=0) 9 0.108204D+01 0.034245 0.078851 Vib (V=0) 10 0.106807D+01 0.028601 0.065856 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542721D+06 5.734576 13.204350 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003387 0.000004861 0.000011763 2 6 -0.000014022 -0.000000964 -0.000019983 3 6 0.000016089 -0.000000037 -0.000002830 4 6 0.000001138 0.000016502 0.000016829 5 1 0.000005383 0.000003967 0.000011064 6 1 0.000000187 0.000006113 -0.000000309 7 1 0.000011317 0.000008430 0.000009687 8 1 0.000003007 0.000000289 0.000003667 9 6 0.000030142 0.000178630 0.000076027 10 6 -0.000055556 -0.000195500 -0.000078479 11 1 0.000020027 -0.000024350 0.000006912 12 1 -0.000014083 0.000031759 0.000001795 13 6 -0.000015810 0.000049800 -0.000009856 14 1 -0.000020276 -0.000045397 0.000011541 15 6 0.000036035 -0.000039941 -0.000007702 16 1 -0.000053062 -0.000003411 0.000000924 17 6 -0.000014620 -0.000018851 -0.000010807 18 8 0.000019675 -0.000011051 0.000007569 19 8 0.000017823 0.000047772 -0.000035970 20 1 0.000012367 -0.000002922 0.000026222 21 1 -0.000007801 -0.000017740 -0.000011026 22 1 0.000039992 0.000033217 0.000024214 23 1 -0.000021343 -0.000021175 -0.000031252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195500 RMS 0.000040523 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106583 RMS 0.000016314 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00304 0.00342 0.00345 0.01023 0.01400 Eigenvalues --- 0.01801 0.02105 0.02271 0.02287 0.03035 Eigenvalues --- 0.03079 0.03177 0.03335 0.03681 0.03889 Eigenvalues --- 0.04049 0.04117 0.04837 0.05030 0.05660 Eigenvalues --- 0.05791 0.06187 0.06268 0.06546 0.06943 Eigenvalues --- 0.07119 0.07349 0.07766 0.07931 0.08606 Eigenvalues --- 0.09082 0.09303 0.09597 0.09653 0.10126 Eigenvalues --- 0.14222 0.16040 0.18332 0.22459 0.23197 Eigenvalues --- 0.23599 0.24378 0.25005 0.25121 0.25235 Eigenvalues --- 0.25359 0.25400 0.25563 0.25904 0.26703 Eigenvalues --- 0.27435 0.28125 0.29569 0.29834 0.30203 Eigenvalues --- 0.30685 0.31714 0.33274 0.33297 0.34922 Eigenvalues --- 0.41818 0.46284 0.64327 Angle between quadratic step and forces= 61.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033766 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93042 -0.00002 0.00000 -0.00001 -0.00001 2.93041 R2 2.91803 -0.00002 0.00000 0.00000 0.00000 2.91803 R3 2.08555 -0.00001 0.00000 -0.00005 -0.00005 2.08550 R4 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R5 2.86813 0.00001 0.00000 0.00000 0.00000 2.86813 R6 2.09229 -0.00003 0.00000 -0.00011 -0.00011 2.09218 R7 2.93630 -0.00004 0.00000 -0.00011 -0.00011 2.93619 R8 2.93049 -0.00004 0.00000 -0.00007 -0.00007 2.93041 R9 2.86815 0.00000 0.00000 -0.00002 -0.00002 2.86813 R10 2.09229 -0.00003 0.00000 -0.00010 -0.00010 2.09218 R11 2.93619 -0.00002 0.00000 0.00000 0.00000 2.93619 R12 2.08555 -0.00001 0.00000 -0.00005 -0.00005 2.08550 R13 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R14 2.53628 -0.00011 0.00000 -0.00019 -0.00019 2.53609 R15 2.03740 0.00001 0.00000 0.00005 0.00005 2.03745 R16 2.03740 0.00001 0.00000 0.00005 0.00005 2.03745 R17 2.09174 -0.00005 0.00000 -0.00019 -0.00019 2.09154 R18 2.94315 -0.00001 0.00000 0.00013 0.00013 2.94328 R19 2.72846 -0.00003 0.00000 -0.00004 -0.00004 2.72841 R20 2.09174 -0.00005 0.00000 -0.00020 -0.00020 2.09154 R21 2.72840 -0.00001 0.00000 0.00001 0.00001 2.72841 R22 2.71850 0.00001 0.00000 0.00003 0.00003 2.71853 R23 2.71840 0.00005 0.00000 0.00013 0.00013 2.71853 R24 2.07751 0.00003 0.00000 0.00008 0.00008 2.07759 R25 2.07692 0.00002 0.00000 0.00006 0.00006 2.07698 A1 1.91979 0.00000 0.00000 0.00002 0.00002 1.91981 A2 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A3 1.90696 0.00000 0.00000 -0.00002 -0.00002 1.90694 A4 1.92919 0.00000 0.00000 0.00006 0.00006 1.92925 A5 1.93622 0.00001 0.00000 -0.00004 -0.00004 1.93618 A6 1.85901 0.00000 0.00000 0.00000 0.00000 1.85901 A7 1.87367 0.00001 0.00000 0.00022 0.00022 1.87389 A8 1.93125 0.00000 0.00000 0.00003 0.00003 1.93128 A9 1.90757 -0.00001 0.00000 -0.00016 -0.00016 1.90742 A10 1.97478 0.00000 0.00000 -0.00006 -0.00006 1.97472 A11 1.84539 0.00001 0.00000 0.00002 0.00002 1.84541 A12 1.92797 -0.00001 0.00000 -0.00006 -0.00006 1.92791 A13 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A14 1.93123 0.00000 0.00000 0.00005 0.00005 1.93128 A15 1.90758 -0.00001 0.00000 -0.00016 -0.00016 1.90742 A16 1.97477 0.00000 0.00000 -0.00005 -0.00005 1.97472 A17 1.84518 0.00001 0.00000 0.00024 0.00024 1.84541 A18 1.92798 0.00000 0.00000 -0.00007 -0.00007 1.92791 A19 1.91989 0.00000 0.00000 -0.00008 -0.00008 1.91981 A20 1.92921 0.00000 0.00000 0.00004 0.00004 1.92925 A21 1.93616 0.00001 0.00000 0.00002 0.00002 1.93618 A22 1.91166 -0.00001 0.00000 -0.00006 -0.00006 1.91160 A23 1.90689 0.00000 0.00000 0.00005 0.00005 1.90694 A24 1.85898 0.00000 0.00000 0.00003 0.00003 1.85901 A25 1.99982 0.00001 0.00000 0.00000 0.00000 1.99982 A26 2.08005 0.00000 0.00000 -0.00002 -0.00002 2.08004 A27 2.20322 -0.00001 0.00000 0.00000 0.00000 2.20322 A28 1.99981 0.00001 0.00000 0.00000 0.00000 1.99982 A29 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Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:44:34 2018.