Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ex ercise2_exo_ts_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.83636 -0.78182 0. C -2.56935 -0.08125 -1.35539 C -2.56956 -1.48213 -1.35537 H -0.97939 -0.78179 1.08821 H -2.82983 0.63508 -2.11118 H -2.82912 -2.19809 -2.11187 H 0.20561 -0.78185 -0.34685 O -1.50039 -1.94676 -0.55791 O -1.50026 0.38326 -0.55789 C -5.22123 -1.48422 -1.06218 C -5.22093 -0.07789 -1.06121 C -4.29152 0.57304 -0.25717 C -3.90043 -0.01224 1.07578 C -3.90119 -1.5532 1.07486 C -4.29183 -2.13649 -0.25915 H -5.81612 -2.02876 -1.78849 H -5.81562 0.46789 -1.78678 H -4.13183 1.64689 -0.34947 H -2.90882 0.37705 1.38258 H -2.91015 -1.94373 1.38196 H -4.1327 -3.21032 -0.3527 H -4.62048 -1.92509 1.83427 H -4.61876 0.35938 1.83624 Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H4 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4523 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4123 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.1448 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1438 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.2699 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.2725 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4063 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3907 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.541 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5075 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1086 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8991 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7422 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7389 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2072 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2049 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6721 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8608 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2081 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 107.7543 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2095 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 87.8279 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 102.6116 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8363 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.1994 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 107.7797 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.1941 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 87.8522 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 102.6511 calculate D2E/DX2 analytically ! ! A19 A(1,4,19) 103.8489 calculate D2E/DX2 analytically ! ! A20 A(1,4,20) 103.8195 calculate D2E/DX2 analytically ! ! A21 A(19,4,20) 61.4502 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4046 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4022 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9353 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.1532 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 121.1574 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.9445 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 120.1508 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 121.1525 calculate D2E/DX2 analytically ! ! A30 A(2,12,11) 95.6122 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 97.239 calculate D2E/DX2 analytically ! ! A32 A(2,12,18) 98.0248 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.192 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.6832 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 114.8062 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.8068 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.904 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 107.9317 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 110.5951 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 109.5628 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.7629 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8044 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 110.5897 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 109.5666 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.9074 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 107.9292 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.7665 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 95.6505 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 97.2507 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 98.0238 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1779 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.6816 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 114.8014 calculate D2E/DX2 analytically ! ! A54 A(4,19,13) 123.0354 calculate D2E/DX2 analytically ! ! A55 A(4,20,14) 122.9289 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,19) 148.2782 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,20) -148.2259 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) -89.6122 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,20) -26.1163 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,19) 26.1744 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,20) 89.6703 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 113.8258 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -119.5073 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.2872 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -113.8327 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 119.5042 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.2825 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0939 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 145.7395 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,15) -103.454 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -145.6534 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0078 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) 110.7987 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,6) 103.5944 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) -110.7599 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) 0.0465 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -2.0701 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -155.3491 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) 112.0622 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) -58.3045 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) 63.1528 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) 179.5769 calculate D2E/DX2 analytically ! ! D28 D(5,2,12,11) 75.2508 calculate D2E/DX2 analytically ! ! D29 D(5,2,12,13) -163.2919 calculate D2E/DX2 analytically ! ! D30 D(5,2,12,18) -46.8678 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) -173.4952 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) -52.0379 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) 64.3863 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.0825 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 155.2784 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) -112.0942 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) 58.2253 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) -63.2278 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) -179.6493 calculate D2E/DX2 analytically ! ! D40 D(6,3,15,10) -75.3199 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,14) 163.227 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,21) 46.8055 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) 173.4345 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) 51.9814 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) -64.44 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,13) 69.2537 calculate D2E/DX2 analytically ! ! D47 D(20,4,19,13) -29.138 calculate D2E/DX2 analytically ! ! D48 D(1,4,20,14) -69.3075 calculate D2E/DX2 analytically ! ! D49 D(19,4,20,14) 29.1332 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0115 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 170.1692 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -170.1801 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0006 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,3) -66.4577 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 35.3277 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -169.2724 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,3) 103.6072 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -154.6075 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 0.7924 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,2) 66.4636 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -35.2876 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 169.2558 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,2) -103.6138 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 154.6351 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) -0.8216 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,14) -67.2374 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,19) 56.6865 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,23) 171.5739 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 33.5961 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.5201 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -87.5926 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -169.5788 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -45.6549 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 69.2325 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0446 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.5853 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -120.2106 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.4976 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0431 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.2473 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 120.3018 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.1575 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0466 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,4) -98.6454 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,4) 26.5563 calculate D2E/DX2 analytically ! ! D86 D(23,13,19,4) 145.0949 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,3) 67.209 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -33.6737 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 169.5539 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,3) -56.7087 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.5914 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 45.6362 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,3) -171.6007 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 87.5166 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -69.2557 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,4) -26.5593 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,4) 98.6379 calculate D2E/DX2 analytically ! ! D98 D(22,14,20,4) -145.1017 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836364 -0.781818 0.000000 2 6 0 -2.569350 -0.081253 -1.355389 3 6 0 -2.569561 -1.482126 -1.355365 4 1 0 -0.979391 -0.781787 1.088210 5 1 0 -2.829826 0.635082 -2.111178 6 1 0 -2.829122 -2.198090 -2.111869 7 1 0 0.205613 -0.781851 -0.346851 8 8 0 -1.500386 -1.946762 -0.557906 9 8 0 -1.500263 0.383261 -0.557890 10 6 0 -5.221233 -1.484216 -1.062185 11 6 0 -5.220934 -0.077893 -1.061205 12 6 0 -4.291522 0.573045 -0.257169 13 6 0 -3.900433 -0.012240 1.075775 14 6 0 -3.901186 -1.553202 1.074863 15 6 0 -4.291831 -2.136491 -0.259152 16 1 0 -5.816122 -2.028761 -1.788493 17 1 0 -5.815623 0.467886 -1.786777 18 1 0 -4.131828 1.646891 -0.349466 19 1 0 -2.908824 0.377053 1.382579 20 1 0 -2.910153 -1.943729 1.381963 21 1 0 -4.132696 -3.210319 -0.352701 22 1 0 -4.620477 -1.925085 1.834274 23 1 0 -4.618765 0.359378 1.836235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308920 0.000000 3 C 2.308986 1.400873 0.000000 4 H 1.097569 2.998315 2.998362 0.000000 5 H 3.230877 1.073406 2.263087 3.958246 0.000000 6 H 3.230619 2.262906 1.073441 3.958273 2.833172 7 H 1.098190 3.034536 3.034646 1.861084 3.786085 8 O 1.452336 2.293205 1.412431 2.082859 3.293324 9 O 1.452382 1.412347 2.293258 2.082856 2.060062 10 C 4.566035 3.014425 2.667831 4.807372 3.363129 11 C 4.565755 2.667856 3.014661 4.806885 2.707060 12 C 3.720202 2.144777 2.897397 3.823065 2.361727 13 C 3.337373 2.772563 3.137232 3.020736 3.423725 14 C 3.338188 3.137921 2.772054 3.021944 4.010892 15 C 3.720558 2.897012 2.143849 3.823986 3.639928 16 H 5.436135 3.810760 3.320628 5.764055 4.014741 17 H 5.435748 3.320533 3.811244 5.763365 3.008018 18 H 4.108630 2.537656 3.639129 4.231223 2.413006 19 H 2.747653 2.796740 3.326858 2.269862 3.504163 20 H 2.749629 3.328372 2.796792 2.272497 4.342667 21 H 4.109479 3.638748 2.536805 4.232886 4.424570 22 H 4.357882 4.216727 3.817888 3.888605 5.032641 23 H 4.356678 3.818471 4.216241 3.886752 4.342624 6 7 8 9 10 6 H 0.000000 7 H 3.785583 0.000000 8 O 2.059977 2.076534 0.000000 9 O 3.293037 2.076544 2.330023 0.000000 10 C 2.708071 5.518666 3.783246 4.193734 0.000000 11 C 3.364505 5.518448 4.193860 3.782774 1.406323 12 C 3.641115 4.697660 3.772308 2.813819 2.396818 13 C 4.010826 4.413137 3.488770 2.930204 2.912404 14 C 3.423516 4.413848 2.929960 3.490015 2.512819 15 C 2.361329 4.697845 2.813790 3.772432 1.390724 16 H 3.009221 6.316202 4.488501 5.094985 1.085332 17 H 4.016504 6.315894 5.095284 4.487723 2.165418 18 H 4.425719 4.971136 4.458955 2.926659 3.390959 19 H 4.341530 3.746159 3.339056 2.397812 3.845573 20 H 3.504016 3.747900 2.398029 3.341512 3.395011 21 H 2.412174 4.971762 2.927070 4.459330 2.160489 22 H 4.342295 5.418066 3.931662 4.559237 2.990777 23 H 5.032990 5.416908 4.557903 3.931598 3.487498 11 12 13 14 15 11 C 0.000000 12 C 1.390684 0.000000 13 C 2.512910 1.507398 0.000000 14 C 2.912226 2.539212 1.540962 0.000000 15 C 2.396737 2.709537 2.539225 1.507457 0.000000 16 H 2.165429 3.382123 3.992525 3.477347 2.161933 17 H 1.085350 2.161861 3.477453 3.992349 3.382064 18 H 2.160464 1.089572 2.199448 3.510342 3.787841 19 H 3.394836 2.153843 1.108587 2.192112 3.305434 20 H 3.845793 3.305917 2.192044 1.108588 2.153938 21 H 3.390919 3.787901 3.510299 2.199448 1.089579 22 H 3.486612 3.274599 2.180083 1.110127 2.129585 23 H 2.991483 2.129573 1.110135 2.180039 3.275194 16 17 18 19 20 16 H 0.000000 17 H 2.496648 0.000000 18 H 4.291627 2.508203 0.000000 19 H 4.929099 4.301459 2.471479 0.000000 20 H 4.301590 4.929357 4.169279 2.320782 0.000000 21 H 2.508286 4.291621 4.857211 4.168728 2.471421 22 H 3.816380 4.501855 4.215034 2.904070 1.769220 23 H 4.502835 3.817127 2.583038 1.769185 2.903450 21 22 23 21 H 0.000000 22 H 2.583141 0.000000 23 H 4.215500 2.284464 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361281 -0.000007 0.359139 2 6 0 0.628295 0.700558 -0.996250 3 6 0 0.628084 -0.700315 -0.996226 4 1 0 2.218254 0.000024 1.447349 5 1 0 0.367819 1.416893 -1.752039 6 1 0 0.368523 -1.416279 -1.752730 7 1 0 3.403258 -0.000040 0.012288 8 8 0 1.697259 -1.164951 -0.198767 9 8 0 1.697382 1.165072 -0.198751 10 6 0 -2.023588 -0.702405 -0.703046 11 6 0 -2.023289 0.703918 -0.702066 12 6 0 -1.093877 1.354856 0.101970 13 6 0 -0.702788 0.769571 1.434914 14 6 0 -0.703541 -0.771391 1.434002 15 6 0 -1.094186 -1.354680 0.099987 16 1 0 -2.618477 -1.246950 -1.429354 17 1 0 -2.617978 1.249697 -1.427638 18 1 0 -0.934183 2.428702 0.009673 19 1 0 0.288821 1.158864 1.741718 20 1 0 0.287492 -1.161918 1.741102 21 1 0 -0.935051 -2.428508 0.006438 22 1 0 -1.422832 -1.143274 2.193413 23 1 0 -1.421120 1.141189 2.195374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000461 1.0978304 1.0232205 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4958940972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481872292 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-01 2.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.25D-02 4.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.31D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 382 with 72 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17041 -10.29325 -10.24125 -10.24072 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38589 -0.37217 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27942 -0.20260 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00075 0.01774 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17585 0.19157 0.19230 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24293 0.25297 Alpha virt. eigenvalues -- 0.30960 0.31382 0.32789 0.35848 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47587 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63676 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72265 0.74505 0.77138 Alpha virt. eigenvalues -- 0.77859 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85165 0.85698 0.88175 0.88273 Alpha virt. eigenvalues -- 0.88864 0.89390 0.89601 0.91401 0.92470 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00793 1.01478 1.02675 Alpha virt. eigenvalues -- 1.03801 1.09771 1.09867 1.12961 1.18744 Alpha virt. eigenvalues -- 1.18870 1.22328 1.23679 1.28181 1.29230 Alpha virt. eigenvalues -- 1.37839 1.37968 1.42828 1.44459 1.45102 Alpha virt. eigenvalues -- 1.48259 1.50291 1.51874 1.53105 1.62214 Alpha virt. eigenvalues -- 1.64715 1.66553 1.71391 1.73667 1.77196 Alpha virt. eigenvalues -- 1.77555 1.79565 1.85589 1.86274 1.89940 Alpha virt. eigenvalues -- 1.91564 1.93146 1.96921 1.98783 1.99399 Alpha virt. eigenvalues -- 2.00538 2.02754 2.03241 2.05753 2.10418 Alpha virt. eigenvalues -- 2.12863 2.15880 2.16380 2.21807 2.24012 Alpha virt. eigenvalues -- 2.25828 2.27020 2.30433 2.31430 2.32075 Alpha virt. eigenvalues -- 2.38543 2.40980 2.41150 2.44512 2.45768 Alpha virt. eigenvalues -- 2.48413 2.52544 2.54767 2.59561 2.62918 Alpha virt. eigenvalues -- 2.67333 2.69129 2.69855 2.70415 2.73703 Alpha virt. eigenvalues -- 2.75654 2.83397 2.84920 2.85996 2.94536 Alpha virt. eigenvalues -- 3.11850 3.14233 4.01456 4.14538 4.14961 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37385 4.41238 4.46802 Alpha virt. eigenvalues -- 4.51210 4.67792 4.94109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680533 -0.052105 -0.052145 0.357223 0.005573 0.005571 2 C -0.052105 4.956437 0.452886 0.005199 0.382437 -0.039907 3 C -0.052145 0.452886 4.956515 0.005195 -0.039912 0.382449 4 H 0.357223 0.005199 0.005195 0.641524 -0.000368 -0.000368 5 H 0.005573 0.382437 -0.039912 -0.000368 0.551225 -0.001045 6 H 0.005571 -0.039907 0.382449 -0.000368 -0.001045 0.551346 7 H 0.364831 0.003053 0.003053 -0.062048 0.000111 0.000111 8 O 0.246459 -0.032239 0.209161 -0.047735 0.002416 -0.037970 9 O 0.246424 0.209174 -0.032245 -0.047744 -0.037949 0.002414 10 C -0.000148 -0.033024 -0.034503 -0.000070 0.002524 -0.006343 11 C -0.000147 -0.034408 -0.032973 -0.000070 -0.006344 0.002517 12 C 0.000315 0.159162 -0.011962 0.000909 -0.031307 0.001798 13 C -0.000423 -0.009623 -0.018626 0.000555 0.001367 0.000291 14 C -0.000417 -0.018655 -0.009698 0.000553 0.000292 0.001371 15 C 0.000316 -0.011951 0.159311 0.000909 0.001796 -0.031374 16 H 0.000000 -0.000002 0.001184 0.000000 0.000003 0.000551 17 H 0.000000 0.001183 -0.000001 0.000000 0.000553 0.000003 18 H -0.000094 -0.014274 0.001868 0.000011 -0.001368 -0.000049 19 H -0.000782 -0.012462 0.001402 -0.001636 0.000686 -0.000069 20 H -0.000777 0.001400 -0.012436 -0.001628 -0.000069 0.000687 21 H -0.000094 0.001873 -0.014303 0.000011 -0.000049 -0.001374 22 H -0.000022 0.000377 0.002677 0.000046 0.000006 -0.000098 23 H -0.000022 0.002673 0.000377 0.000047 -0.000098 0.000006 7 8 9 10 11 12 1 C 0.364831 0.246459 0.246424 -0.000148 -0.000147 0.000315 2 C 0.003053 -0.032239 0.209174 -0.033024 -0.034408 0.159162 3 C 0.003053 0.209161 -0.032245 -0.034503 -0.032973 -0.011962 4 H -0.062048 -0.047735 -0.047744 -0.000070 -0.000070 0.000909 5 H 0.000111 0.002416 -0.037949 0.002524 -0.006344 -0.031307 6 H 0.000111 -0.037970 0.002414 -0.006343 0.002517 0.001798 7 H 0.610369 -0.037524 -0.037518 0.000013 0.000013 -0.000132 8 O -0.037524 8.238529 -0.040240 0.001075 0.000992 -0.000633 9 O -0.037518 -0.040240 8.238485 0.000994 0.001070 -0.021100 10 C 0.000013 0.001075 0.000994 4.926908 0.551226 -0.044520 11 C 0.000013 0.000992 0.001070 0.551226 4.926571 0.511368 12 C -0.000132 -0.000633 -0.021100 -0.044520 0.511368 5.029674 13 C 0.000098 0.001089 -0.007167 -0.030723 -0.021569 0.375329 14 C 0.000098 -0.007159 0.001088 -0.021546 -0.030718 -0.035376 15 C -0.000132 -0.021079 -0.000630 0.511184 -0.044475 -0.023852 16 H 0.000000 -0.000032 0.000002 0.368712 -0.050664 0.006253 17 H 0.000000 0.000002 -0.000032 -0.050678 0.368694 -0.053708 18 H 0.000001 -0.000023 0.001403 0.007152 -0.041430 0.363143 19 H 0.000317 -0.000048 0.016360 0.000943 0.003918 -0.034015 20 H 0.000315 0.016342 -0.000046 0.003921 0.000941 0.001756 21 H 0.000001 0.001399 -0.000023 -0.041428 0.007153 0.000207 22 H -0.000002 0.000097 -0.000035 -0.006120 0.002118 0.002043 23 H -0.000002 -0.000035 0.000097 0.002112 -0.006110 -0.038344 13 14 15 16 17 18 1 C -0.000423 -0.000417 0.000316 0.000000 0.000000 -0.000094 2 C -0.009623 -0.018655 -0.011951 -0.000002 0.001183 -0.014274 3 C -0.018626 -0.009698 0.159311 0.001184 -0.000001 0.001868 4 H 0.000555 0.000553 0.000909 0.000000 0.000000 0.000011 5 H 0.001367 0.000292 0.001796 0.000003 0.000553 -0.001368 6 H 0.000291 0.001371 -0.031374 0.000551 0.000003 -0.000049 7 H 0.000098 0.000098 -0.000132 0.000000 0.000000 0.000001 8 O 0.001089 -0.007159 -0.021079 -0.000032 0.000002 -0.000023 9 O -0.007167 0.001088 -0.000630 0.000002 -0.000032 0.001403 10 C -0.030723 -0.021546 0.511184 0.368712 -0.050678 0.007152 11 C -0.021569 -0.030718 -0.044475 -0.050664 0.368694 -0.041430 12 C 0.375329 -0.035376 -0.023852 0.006253 -0.053708 0.363143 13 C 5.061503 0.339172 -0.035372 -0.000187 0.005456 -0.050001 14 C 0.339172 5.061504 0.375264 0.005454 -0.000188 0.005445 15 C -0.035372 0.375264 5.029856 -0.053712 0.006255 0.000206 16 H -0.000187 0.005454 -0.053712 0.622218 -0.007449 -0.000136 17 H 0.005456 -0.000188 0.006255 -0.007449 0.622236 -0.007465 18 H -0.050001 0.005445 0.000206 -0.000136 -0.007465 0.610272 19 H 0.352001 -0.030484 0.001750 0.000016 -0.000192 -0.000701 20 H -0.030473 0.352046 -0.033996 -0.000192 0.000016 -0.000175 21 H 0.005445 -0.049993 0.363137 -0.007465 -0.000136 -0.000004 22 H -0.032918 0.372515 -0.038349 -0.000043 0.000006 -0.000125 23 H 0.372533 -0.032928 0.002053 0.000006 -0.000043 -0.000812 19 20 21 22 23 1 C -0.000782 -0.000777 -0.000094 -0.000022 -0.000022 2 C -0.012462 0.001400 0.001873 0.000377 0.002673 3 C 0.001402 -0.012436 -0.014303 0.002677 0.000377 4 H -0.001636 -0.001628 0.000011 0.000046 0.000047 5 H 0.000686 -0.000069 -0.000049 0.000006 -0.000098 6 H -0.000069 0.000687 -0.001374 -0.000098 0.000006 7 H 0.000317 0.000315 0.000001 -0.000002 -0.000002 8 O -0.000048 0.016342 0.001399 0.000097 -0.000035 9 O 0.016360 -0.000046 -0.000023 -0.000035 0.000097 10 C 0.000943 0.003921 -0.041428 -0.006120 0.002112 11 C 0.003918 0.000941 0.007153 0.002118 -0.006110 12 C -0.034015 0.001756 0.000207 0.002043 -0.038344 13 C 0.352001 -0.030473 0.005445 -0.032918 0.372533 14 C -0.030484 0.352046 -0.049993 0.372515 -0.032928 15 C 0.001750 -0.033996 0.363137 -0.038349 0.002053 16 H 0.000016 -0.000192 -0.007465 -0.000043 0.000006 17 H -0.000192 0.000016 -0.000136 0.000006 -0.000043 18 H -0.000701 -0.000175 -0.000004 -0.000125 -0.000812 19 H 0.608764 -0.014022 -0.000175 0.004665 -0.040781 20 H -0.014022 0.608641 -0.000705 -0.040768 0.004661 21 H -0.000175 -0.000705 0.610308 -0.000809 -0.000125 22 H 0.004665 -0.040768 -0.000809 0.604337 -0.013180 23 H -0.040781 0.004661 -0.000125 -0.013180 0.604317 Mulliken charges: 1 1 C 0.199930 2 C 0.082796 3 C 0.082726 4 H 0.149484 5 H 0.169520 6 H 0.169482 7 H 0.154978 8 O -0.492843 9 O -0.492781 10 C -0.107661 11 C -0.107675 12 C -0.157008 13 C -0.277757 14 C -0.277637 15 C -0.157113 16 H 0.115483 17 H 0.115488 18 H 0.127156 19 H 0.144544 20 H 0.144561 21 H 0.127149 22 H 0.143582 23 H 0.143597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504392 2 C 0.252316 3 C 0.252208 8 O -0.492843 9 O -0.492781 10 C 0.007822 11 C 0.007813 12 C -0.029852 13 C 0.010384 14 C 0.010505 15 C -0.029964 APT charges: 1 1 C -0.539841 2 C -0.365021 3 C -0.365463 4 H 0.319912 5 H 0.517965 6 H 0.518053 7 H 0.630610 8 O -0.345513 9 O -0.345458 10 C -0.484381 11 C -0.484394 12 C -0.592812 13 C -0.861225 14 C -0.861260 15 C -0.592996 16 H 0.584626 17 H 0.584588 18 H 0.460181 19 H 0.334884 20 H 0.335054 21 H 0.460212 22 H 0.546128 23 H 0.546154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410681 2 C 0.152943 3 C 0.152590 8 O -0.345513 9 O -0.345458 10 C 0.100245 11 C 0.100193 12 C -0.132631 13 C 0.019813 14 C 0.019922 15 C -0.132785 Electronic spatial extent (au): = 1390.8232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3098 Y= 0.0006 Z= -0.2097 Tot= 0.3741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8577 YY= -66.1588 ZZ= -61.7283 XY= -0.0008 XZ= 2.6004 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2760 YY= -1.5772 ZZ= 2.8533 XY= -0.0008 XZ= 2.6004 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8708 YYY= 0.0066 ZZZ= -2.9504 XYY= -5.2693 XXY= 0.0007 XXZ= 1.4965 XZZ= 3.9449 YZZ= -0.0002 YYZ= -5.0911 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5577 YYYY= -454.7126 ZZZZ= -407.1588 XXXY= -0.0065 XXXZ= 19.5305 YYYX= -0.0058 YYYZ= 0.0007 ZZZX= -0.3774 ZZZY= 0.0060 XXYY= -253.5387 XXZZ= -216.4296 YYZZ= -137.9499 XXYZ= -0.0086 YYXZ= 3.5039 ZZXY= -0.0005 N-N= 6.604958940972D+02 E-N=-2.486045725971D+03 KE= 4.958094174655D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.525 0.016 175.133 1.182 0.038 128.424 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021047006 0.000001497 -0.021551938 2 6 0.001333351 0.021270320 0.022441969 3 6 0.001315594 -0.021282662 0.022346209 4 1 0.007453331 -0.000003264 -0.001845748 5 1 0.003589155 -0.005362965 -0.009577207 6 1 0.003582567 0.005370778 -0.009565107 7 1 0.000673103 -0.000000535 0.008315452 8 8 0.007533158 0.017448934 -0.001516490 9 8 0.007553212 -0.017449567 -0.001536510 10 6 -0.018747585 0.018711851 0.000439712 11 6 -0.018778342 -0.018701614 0.000431219 12 6 0.019815525 -0.001097705 -0.007078927 13 6 0.000884197 0.008972802 0.012549169 14 6 0.000886736 -0.008994258 0.012536338 15 6 0.019844277 0.001091273 -0.007038637 16 1 0.000350500 -0.000821419 -0.002252001 17 1 0.000353982 0.000821666 -0.002244775 18 1 -0.004467912 0.000263628 0.000209221 19 1 -0.008480714 -0.000234124 -0.003085375 20 1 -0.008474544 0.000250692 -0.003094619 21 1 -0.004474420 -0.000260611 0.000210310 22 1 0.004651097 0.001713318 -0.004544031 23 1 0.004650737 -0.001708038 -0.004548238 ------------------------------------------------------------------- Cartesian Forces: Max 0.022441969 RMS 0.010084895 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015330750 RMS 0.003645879 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04348 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02367 0.02511 Eigenvalues --- 0.02913 0.03109 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05787 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11794 0.12189 0.12733 0.15494 0.16233 Eigenvalues --- 0.16925 0.18887 0.23095 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32082 0.33255 0.33974 0.35164 Eigenvalues --- 0.35183 0.36043 0.36147 0.38802 0.38926 Eigenvalues --- 0.40709 0.40994 0.43342 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55224 0.55194 -0.18646 0.18632 0.13887 D23 R5 D19 D15 D58 1 -0.13869 -0.13839 -0.11764 0.11763 -0.11480 RFO step: Lambda0=4.453115300D-03 Lambda=-1.42243137D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03189474 RMS(Int)= 0.00050405 Iteration 2 RMS(Cart)= 0.00052614 RMS(Int)= 0.00021437 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07410 -0.00234 0.00000 -0.00115 -0.00142 2.07268 R2 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R3 2.74452 -0.01321 0.00000 -0.03743 -0.03748 2.70704 R4 2.74460 -0.01321 0.00000 -0.03745 -0.03750 2.70710 R5 2.64727 0.00408 0.00000 -0.01755 -0.01701 2.63026 R6 2.02844 0.00229 0.00000 0.00379 0.00379 2.03224 R7 2.66895 -0.00856 0.00000 -0.02610 -0.02630 2.64265 R8 4.05304 0.00076 0.00000 0.17502 0.17519 4.22823 R9 2.02851 0.00229 0.00000 0.00377 0.00377 2.03228 R10 2.66911 -0.00856 0.00000 -0.02611 -0.02631 2.64280 R11 4.05129 0.00076 0.00000 0.17527 0.17544 4.22673 R12 4.28942 0.00203 0.00000 0.05773 0.05779 4.34721 R13 4.29440 0.00202 0.00000 0.05740 0.05746 4.35186 R14 2.65757 -0.01367 0.00000 -0.00168 -0.00220 2.65537 R15 2.62809 0.01533 0.00000 -0.00362 -0.00387 2.62422 R16 2.05098 0.00173 0.00000 0.00361 0.00361 2.05459 R17 2.62801 0.01532 0.00000 -0.00361 -0.00386 2.62416 R18 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R19 2.84857 0.00305 0.00000 0.00836 0.00849 2.85706 R20 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05814 R21 2.91200 0.00339 0.00000 0.02076 0.02069 2.93269 R22 2.09493 -0.00748 0.00000 -0.01616 -0.01600 2.07892 R23 2.09785 -0.00670 0.00000 -0.01456 -0.01456 2.08329 R24 2.84868 0.00304 0.00000 0.00832 0.00844 2.85712 R25 2.09493 -0.00749 0.00000 -0.01617 -0.01601 2.07891 R26 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R27 2.05901 -0.00041 0.00000 -0.00085 -0.00085 2.05815 A1 2.02282 -0.00536 0.00000 -0.05671 -0.05651 1.96631 A2 1.89791 -0.00031 0.00000 0.00782 0.00758 1.90549 A3 1.89785 -0.00031 0.00000 0.00781 0.00757 1.90542 A4 1.88857 0.00115 0.00000 0.01767 0.01730 1.90588 A5 1.88853 0.00114 0.00000 0.01767 0.01731 1.90584 A6 1.86178 0.00452 0.00000 0.01073 0.01080 1.87258 A7 2.30141 -0.00511 0.00000 -0.03766 -0.03746 2.26395 A8 1.90604 -0.00242 0.00000 -0.00153 -0.00169 1.90435 A9 1.88067 -0.00063 0.00000 -0.00864 -0.00859 1.87208 A10 1.94097 0.00391 0.00000 0.03391 0.03381 1.97478 A11 1.53289 0.00303 0.00000 0.00494 0.00428 1.53716 A12 1.79091 0.00539 0.00000 0.01999 0.01984 1.81075 A13 2.30098 -0.00511 0.00000 -0.03752 -0.03731 2.26367 A14 1.90589 -0.00243 0.00000 -0.00154 -0.00170 1.90419 A15 1.88111 -0.00063 0.00000 -0.00871 -0.00866 1.87245 A16 1.94070 0.00391 0.00000 0.03393 0.03384 1.97454 A17 1.53331 0.00303 0.00000 0.00485 0.00418 1.53749 A18 1.79160 0.00538 0.00000 0.01985 0.01969 1.81129 A19 1.81251 -0.00011 0.00000 -0.00104 -0.00106 1.81145 A20 1.81199 -0.00011 0.00000 -0.00102 -0.00104 1.81096 A21 1.07251 -0.00008 0.00000 -0.00572 -0.00591 1.06660 A22 1.87456 0.00012 0.00000 -0.00453 -0.00453 1.87004 A23 1.87452 0.00011 0.00000 -0.00453 -0.00453 1.86999 A24 2.05836 -0.00021 0.00000 0.00593 0.00570 2.06406 A25 2.09707 -0.00006 0.00000 -0.00225 -0.00241 2.09466 A26 2.11459 -0.00009 0.00000 -0.00849 -0.00858 2.10602 A27 2.05852 -0.00022 0.00000 0.00588 0.00565 2.06417 A28 2.09703 -0.00005 0.00000 -0.00223 -0.00238 2.09464 A29 2.11451 -0.00009 0.00000 -0.00847 -0.00855 2.10596 A30 1.66875 0.00669 0.00000 0.03131 0.03108 1.69983 A31 1.69714 -0.00309 0.00000 -0.03400 -0.03407 1.66307 A32 1.71085 0.00004 0.00000 0.00504 0.00554 1.71640 A33 2.09775 -0.00052 0.00000 0.00062 0.00112 2.09886 A34 2.10632 -0.00134 0.00000 -0.01232 -0.01274 2.09358 A35 2.00375 0.00024 0.00000 0.01002 0.00997 2.01372 A36 1.96885 -0.00115 0.00000 -0.00093 -0.00129 1.96756 A37 1.91819 -0.00015 0.00000 0.00340 0.00379 1.92198 A38 1.88376 0.00038 0.00000 -0.00508 -0.00512 1.87864 A39 1.93025 0.00093 0.00000 0.00720 0.00702 1.93726 A40 1.91223 0.00040 0.00000 -0.00329 -0.00301 1.90922 A41 1.84591 -0.00035 0.00000 -0.00171 -0.00184 1.84407 A42 1.96881 -0.00116 0.00000 -0.00092 -0.00129 1.96752 A43 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A44 1.91230 0.00039 0.00000 -0.00332 -0.00304 1.90926 A45 1.91825 -0.00015 0.00000 0.00338 0.00377 1.92202 A46 1.88372 0.00038 0.00000 -0.00510 -0.00514 1.87858 A47 1.84597 -0.00035 0.00000 -0.00169 -0.00182 1.84416 A48 1.66942 0.00668 0.00000 0.03118 0.03096 1.70037 A49 1.69735 -0.00309 0.00000 -0.03400 -0.03407 1.66328 A50 1.71084 0.00004 0.00000 0.00501 0.00551 1.71634 A51 2.09750 -0.00052 0.00000 0.00065 0.00115 2.09865 A52 2.10629 -0.00134 0.00000 -0.01234 -0.01276 2.09353 A53 2.00366 0.00024 0.00000 0.01007 0.01001 2.01368 A54 2.14737 -0.00067 0.00000 0.00470 0.00484 2.15221 A55 2.14551 -0.00066 0.00000 0.00481 0.00495 2.15046 D1 2.58794 0.00006 0.00000 0.00313 0.00323 2.59117 D2 -2.58703 -0.00006 0.00000 -0.00314 -0.00324 -2.59027 D3 -1.56403 -0.00246 0.00000 -0.00746 -0.00741 -1.57144 D4 -0.45582 -0.00257 0.00000 -0.01373 -0.01388 -0.46970 D5 0.45683 0.00258 0.00000 0.01372 0.01387 0.47070 D6 1.56504 0.00246 0.00000 0.00745 0.00740 1.57244 D7 1.98664 0.00038 0.00000 -0.00151 -0.00160 1.98503 D8 -2.08580 -0.00575 0.00000 -0.05523 -0.05555 -2.14135 D9 -0.05737 -0.00152 0.00000 -0.02039 -0.02043 -0.07780 D10 -1.98676 -0.00038 0.00000 0.00156 0.00165 -1.98511 D11 2.08574 0.00575 0.00000 0.05528 0.05560 2.14134 D12 0.05729 0.00153 0.00000 0.02045 0.02048 0.07777 D13 0.00164 -0.00001 0.00000 -0.00029 -0.00029 0.00135 D14 2.54363 -0.00576 0.00000 0.00386 0.00380 2.54743 D15 -1.80561 -0.00098 0.00000 0.02185 0.02154 -1.78407 D16 -2.54213 0.00576 0.00000 -0.00406 -0.00399 -2.54612 D17 -0.00014 0.00001 0.00000 0.00009 0.00009 -0.00004 D18 1.93380 0.00478 0.00000 0.01809 0.01784 1.95164 D19 1.80806 0.00097 0.00000 -0.02226 -0.02195 1.78612 D20 -1.93313 -0.00479 0.00000 -0.01812 -0.01786 -1.95099 D21 0.00081 -0.00001 0.00000 -0.00012 -0.00012 0.00069 D22 -0.03613 -0.00083 0.00000 -0.01269 -0.01260 -0.04873 D23 -2.71135 0.00651 0.00000 0.00814 0.00839 -2.70296 D24 1.95586 0.00009 0.00000 -0.01345 -0.01342 1.94243 D25 -1.01761 0.00250 0.00000 0.01751 0.01726 -1.00035 D26 1.10222 0.00277 0.00000 0.01813 0.01773 1.11996 D27 3.13421 0.00234 0.00000 0.02203 0.02172 -3.12725 D28 1.31337 -0.00195 0.00000 -0.02334 -0.02340 1.28997 D29 -2.84998 -0.00168 0.00000 -0.02272 -0.02293 -2.87291 D30 -0.81800 -0.00211 0.00000 -0.01881 -0.01894 -0.83693 D31 -3.02806 0.00299 0.00000 0.01349 0.01354 -3.01452 D32 -0.90823 0.00326 0.00000 0.01410 0.01402 -0.89422 D33 1.12375 0.00283 0.00000 0.01801 0.01801 1.14176 D34 0.03635 0.00082 0.00000 0.01254 0.01246 0.04880 D35 2.71012 -0.00651 0.00000 -0.00801 -0.00825 2.70187 D36 -1.95641 -0.00009 0.00000 0.01346 0.01343 -1.94298 D37 1.01622 -0.00248 0.00000 -0.01735 -0.01709 0.99913 D38 -1.10353 -0.00275 0.00000 -0.01796 -0.01757 -1.12110 D39 -3.13547 -0.00233 0.00000 -0.02191 -0.02160 3.12611 D40 -1.31458 0.00196 0.00000 0.02342 0.02348 -1.29110 D41 2.84885 0.00169 0.00000 0.02280 0.02301 2.87185 D42 0.81691 0.00211 0.00000 0.01885 0.01897 0.83589 D43 3.02700 -0.00299 0.00000 -0.01342 -0.01348 3.01353 D44 0.90725 -0.00326 0.00000 -0.01404 -0.01395 0.89329 D45 -1.12469 -0.00284 0.00000 -0.01799 -0.01798 -1.14267 D46 1.20871 0.00071 0.00000 0.02213 0.02223 1.23093 D47 -0.50855 0.00079 0.00000 0.02373 0.02387 -0.48469 D48 -1.20964 -0.00071 0.00000 -0.02208 -0.02218 -1.23182 D49 0.50847 -0.00079 0.00000 -0.02371 -0.02385 0.48462 D50 -0.00020 0.00000 0.00000 0.00008 0.00008 -0.00012 D51 2.97001 -0.00234 0.00000 -0.03189 -0.03216 2.93785 D52 -2.97020 0.00234 0.00000 0.03199 0.03226 -2.93794 D53 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D54 -1.15991 0.00333 0.00000 0.01112 0.01143 -1.14848 D55 0.61658 0.00369 0.00000 -0.00962 -0.00944 0.60715 D56 -2.95436 -0.00062 0.00000 -0.01157 -0.01128 -2.96564 D57 1.80829 0.00098 0.00000 -0.02046 -0.02032 1.78797 D58 -2.69841 0.00133 0.00000 -0.04120 -0.04118 -2.73959 D59 0.01383 -0.00297 0.00000 -0.04316 -0.04303 -0.02920 D60 1.16001 -0.00334 0.00000 -0.01121 -0.01151 1.14850 D61 -0.61588 -0.00369 0.00000 0.00946 0.00928 -0.60660 D62 2.95407 0.00061 0.00000 0.01162 0.01132 2.96539 D63 -1.80840 -0.00098 0.00000 0.02044 0.02030 -1.78810 D64 2.69889 -0.00133 0.00000 0.04111 0.04109 2.73999 D65 -0.01434 0.00297 0.00000 0.04326 0.04313 0.02880 D66 -1.17351 -0.00265 0.00000 -0.02740 -0.02698 -1.20049 D67 0.98937 -0.00239 0.00000 -0.01615 -0.01590 0.97347 D68 2.99453 -0.00268 0.00000 -0.01919 -0.01891 2.97562 D69 0.58636 0.00322 0.00000 -0.01123 -0.01105 0.57532 D70 2.74924 0.00349 0.00000 0.00002 0.00004 2.74928 D71 -1.52878 0.00320 0.00000 -0.00301 -0.00298 -1.53176 D72 -2.95971 -0.00120 0.00000 -0.01836 -0.01821 -2.97792 D73 -0.79683 -0.00094 0.00000 -0.00711 -0.00713 -0.80396 D74 1.20833 -0.00123 0.00000 -0.01014 -0.01014 1.19819 D75 0.00078 0.00000 0.00000 -0.00007 -0.00007 0.00071 D76 2.15697 -0.00034 0.00000 0.00914 0.00929 2.16626 D77 -2.09807 0.00001 0.00000 0.00932 0.00937 -2.08870 D78 -2.15544 0.00034 0.00000 -0.00926 -0.00941 -2.16485 D79 0.00075 0.00000 0.00000 -0.00005 -0.00005 0.00070 D80 2.02890 0.00035 0.00000 0.00012 0.00002 2.02892 D81 2.09966 0.00000 0.00000 -0.00941 -0.00945 2.09021 D82 -2.02733 -0.00035 0.00000 -0.00020 -0.00010 -2.02743 D83 0.00081 0.00000 0.00000 -0.00002 -0.00002 0.00079 D84 -1.72169 0.00041 0.00000 -0.02542 -0.02544 -1.74713 D85 0.46350 -0.00052 0.00000 -0.01909 -0.01934 0.44416 D86 2.53238 0.00023 0.00000 -0.02022 -0.02031 2.51207 D87 1.17302 0.00265 0.00000 0.02742 0.02700 1.20001 D88 -0.58772 -0.00322 0.00000 0.01138 0.01120 -0.57652 D89 2.95927 0.00121 0.00000 0.01835 0.01820 2.97748 D90 -0.98975 0.00238 0.00000 0.01612 0.01587 -0.97388 D91 -2.75049 -0.00349 0.00000 0.00008 0.00007 -2.75042 D92 0.79650 0.00094 0.00000 0.00705 0.00708 0.80358 D93 -2.99500 0.00267 0.00000 0.01916 0.01888 -2.97612 D94 1.52745 -0.00320 0.00000 0.00312 0.00308 1.53054 D95 -1.20874 0.00123 0.00000 0.01009 0.01009 -1.19865 D96 -0.46355 0.00052 0.00000 0.01905 0.01931 -0.44424 D97 1.72156 -0.00041 0.00000 0.02542 0.02544 1.74699 D98 -2.53250 -0.00023 0.00000 0.02018 0.02028 -2.51222 Item Value Threshold Converged? Maximum Force 0.015331 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121771 0.001800 NO RMS Displacement 0.031897 0.001200 NO Predicted change in Energy=-4.909054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813579 -0.781862 -0.008723 2 6 0 -2.508118 -0.085725 -1.362477 3 6 0 -2.508326 -1.477599 -1.362548 4 1 0 -0.960862 -0.781847 1.078161 5 1 0 -2.778721 0.601508 -2.144141 6 1 0 -2.778149 -2.164450 -2.144849 7 1 0 0.247663 -0.781924 -0.291973 8 8 0 -1.450998 -1.935468 -0.569930 9 8 0 -1.450805 0.371930 -0.569854 10 6 0 -5.270248 -1.483651 -1.037530 11 6 0 -5.269998 -0.078491 -1.036559 12 6 0 -4.332562 0.578457 -0.250452 13 6 0 -3.907277 -0.006749 1.077132 14 6 0 -3.907987 -1.558660 1.076234 15 6 0 -4.332879 -2.141906 -0.252376 16 1 0 -5.854625 -2.026909 -1.776086 17 1 0 -5.854215 0.465981 -1.774361 18 1 0 -4.196266 1.654287 -0.351460 19 1 0 -2.921353 0.386828 1.365773 20 1 0 -2.922610 -1.953415 1.365114 21 1 0 -4.197090 -3.217680 -0.354684 22 1 0 -4.611451 -1.924825 1.842001 23 1 0 -4.609812 0.359138 1.843892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277876 0.000000 3 C 2.277951 1.391873 0.000000 4 H 1.096817 2.972423 2.972503 0.000000 5 H 3.214889 1.075414 2.237563 3.949875 0.000000 6 H 3.214672 2.237436 1.075436 3.949926 2.765959 7 H 1.098392 3.037269 3.037362 1.826964 3.808335 8 O 1.432502 2.273144 1.398511 2.070574 3.267605 9 O 1.432537 1.398431 2.273208 2.070555 2.072305 10 C 4.627402 3.112740 2.780986 4.851750 3.432227 11 C 4.627186 2.781053 3.112973 4.851330 2.809910 12 C 3.780496 2.237484 2.965124 3.870918 2.449696 13 C 3.369102 2.813463 3.173720 3.046660 3.467018 14 C 3.369852 3.174347 2.813055 3.047784 4.038859 15 C 3.780814 2.964785 2.236689 3.871768 3.677023 16 H 5.485058 3.890807 3.416207 5.800502 4.062663 17 H 5.484761 3.416195 3.891280 5.799901 3.100607 18 H 4.182686 2.626717 3.698669 4.294928 2.516244 19 H 2.774488 2.799538 3.330227 2.300445 3.519364 20 H 2.776324 3.331639 2.799674 2.302905 4.343179 21 H 4.183425 3.698299 2.625947 4.296452 4.449733 22 H 4.376686 4.251467 3.859052 3.900853 5.062666 23 H 4.375551 3.859510 4.251012 3.899106 4.395002 6 7 8 9 10 6 H 0.000000 7 H 3.807895 0.000000 8 O 2.072229 2.072045 0.000000 9 O 3.267366 2.072050 2.307399 0.000000 10 C 2.810729 5.612095 3.874204 4.272007 0.000000 11 C 3.433488 5.611934 4.272104 3.873877 1.405161 12 C 3.678108 4.778161 3.837356 2.906750 2.398132 13 C 4.038782 4.442845 3.530733 2.981646 2.917314 14 C 3.466827 4.443505 2.981381 3.531929 2.515825 15 C 2.449315 4.778335 2.906664 3.837514 1.388677 16 H 3.101550 6.402382 4.566740 5.157815 1.087241 17 H 4.064309 6.402160 5.158094 4.566147 2.164487 18 H 4.450849 5.068251 4.524442 3.038041 3.386855 19 H 4.342118 3.762548 3.361837 2.430922 3.846019 20 H 3.519267 3.764168 2.431123 3.364155 3.391869 21 H 2.515427 5.068793 3.038325 4.524785 2.150535 22 H 4.394699 5.428725 3.975675 4.591494 2.986694 23 H 5.062957 5.427615 4.590192 3.975633 3.483481 11 12 13 14 15 11 C 0.000000 12 C 1.388643 0.000000 13 C 2.515919 1.511891 0.000000 14 C 2.917168 2.551006 1.551911 0.000000 15 C 2.398086 2.720364 2.551005 1.511924 0.000000 16 H 2.164492 3.381149 4.001758 3.484880 2.156531 17 H 1.087249 2.156473 3.484975 4.001608 3.381120 18 H 2.150530 1.089123 2.209848 3.527668 3.799942 19 H 3.391733 2.154163 1.100119 2.200500 3.317425 20 H 3.846246 3.317890 2.200457 1.100114 2.154219 21 H 3.386827 3.799984 3.527629 2.209855 1.089126 22 H 3.482634 3.274532 2.181720 1.102424 2.123945 23 H 2.987367 2.123969 1.102429 2.181698 3.275096 16 17 18 19 20 16 H 0.000000 17 H 2.492891 0.000000 18 H 4.281463 2.487069 0.000000 19 H 4.929654 4.297486 2.486110 0.000000 20 H 4.297587 4.929917 4.193369 2.340243 0.000000 21 H 2.487115 4.281461 4.871969 4.192846 2.486035 22 H 3.827069 4.509821 4.218257 2.902924 1.755113 23 H 4.510767 3.827755 2.582247 1.755067 2.902375 21 22 23 21 H 0.000000 22 H 2.582362 0.000000 23 H 4.218733 2.283965 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373307 -0.000004 0.384067 2 6 0 0.698420 0.696042 -0.993972 3 6 0 0.698226 -0.695831 -0.993971 4 1 0 2.210397 0.000068 1.468718 5 1 0 0.439087 1.383231 -1.779486 6 1 0 0.439697 -1.382728 -1.780037 7 1 0 3.438516 -0.000070 0.116119 8 8 0 1.744043 -1.153647 -0.186194 9 8 0 1.744211 1.153751 -0.186239 10 6 0 -2.068087 -0.701896 -0.708735 11 6 0 -2.067865 0.703264 -0.707837 12 6 0 -1.141847 1.360265 0.091645 13 6 0 -0.735705 0.775134 1.425243 14 6 0 -0.736387 -0.776777 1.424419 15 6 0 -1.142108 -1.360099 0.089862 16 1 0 -2.641769 -1.245200 -1.455597 17 1 0 -2.641408 1.247690 -1.453999 18 1 0 -1.004121 2.436091 -0.007448 19 1 0 0.245958 1.168737 1.728023 20 1 0 0.244734 -1.171506 1.727471 21 1 0 -1.004850 -2.435877 -0.010423 22 1 0 -1.450796 -1.142909 2.180001 23 1 0 -1.449207 1.141054 2.181794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063270 1.0592566 0.9900097 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3051866335 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000026 0.006232 -0.000004 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813678 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0093 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 -0.007259604 0.000001096 -0.007843859 2 6 -0.000831216 0.009580211 0.009166776 3 6 -0.000821312 -0.009583101 0.009113588 4 1 0.003959074 -0.000004782 0.000137991 5 1 0.001638517 -0.002792631 -0.004264197 6 1 0.001626407 0.002796842 -0.004257321 7 1 0.000424229 -0.000000151 0.003743670 8 8 0.004062302 0.005753481 -0.001393962 9 8 0.004072473 -0.005755330 -0.001403220 10 6 -0.008259508 0.006064668 0.001196088 11 6 -0.008274672 -0.006063379 0.001201720 12 6 0.008664005 -0.000588376 -0.003699278 13 6 -0.000210759 0.002876550 0.004866854 14 6 -0.000207657 -0.002883060 0.004860033 15 6 0.008668280 0.000584298 -0.003675499 16 1 0.000582250 -0.000239928 -0.001151137 17 1 0.000582690 0.000240443 -0.001148258 18 1 -0.002391956 0.000228723 0.000485960 19 1 -0.003328736 0.000543517 -0.001800394 20 1 -0.003321687 -0.000532959 -0.001803091 21 1 -0.002393580 -0.000227981 0.000487099 22 1 0.001510661 0.000583303 -0.001408695 23 1 0.001509798 -0.000581458 -0.001410868 ------------------------------------------------------------------- Cartesian Forces: Max 0.009583101 RMS 0.004110278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005763961 RMS 0.001410702 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01494 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15492 0.16236 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27578 0.28269 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35164 Eigenvalues --- 0.35184 0.36043 0.36148 0.38802 0.38925 Eigenvalues --- 0.40706 0.40993 0.43286 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55595 0.55569 -0.18266 0.18254 0.14314 D23 R5 D15 D19 D58 1 -0.14301 -0.13456 0.11437 -0.11435 -0.11016 RFO step: Lambda0=7.728472924D-04 Lambda=-3.69470678D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754283 RMS(Int)= 0.00035422 Iteration 2 RMS(Cart)= 0.00034814 RMS(Int)= 0.00016686 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R2 2.07566 -0.00056 0.00000 0.00032 0.00032 2.07598 R3 2.70704 -0.00402 0.00000 -0.01495 -0.01507 2.69197 R4 2.70710 -0.00402 0.00000 -0.01499 -0.01510 2.69200 R5 2.63026 0.00242 0.00000 -0.00821 -0.00779 2.62247 R6 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R7 2.64265 -0.00220 0.00000 -0.01143 -0.01142 2.63123 R8 4.22823 0.00082 0.00000 0.12801 0.12815 4.35638 R9 2.03228 0.00090 0.00000 0.00289 0.00289 2.03517 R10 2.64280 -0.00220 0.00000 -0.01153 -0.01153 2.63127 R11 4.22673 0.00082 0.00000 0.12909 0.12923 4.35596 R12 4.34721 0.00154 0.00000 0.07444 0.07444 4.42165 R13 4.35186 0.00153 0.00000 0.07324 0.07324 4.42510 R14 2.65537 -0.00455 0.00000 0.00384 0.00357 2.65894 R15 2.62422 0.00576 0.00000 -0.00481 -0.00494 2.61928 R16 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R17 2.62416 0.00576 0.00000 -0.00475 -0.00488 2.61928 R18 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R19 2.85706 0.00125 0.00000 0.00513 0.00517 2.86223 R20 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R21 2.93269 0.00133 0.00000 0.01206 0.01199 2.94468 R22 2.07892 -0.00230 0.00000 -0.00847 -0.00847 2.07045 R23 2.08329 -0.00214 0.00000 -0.00676 -0.00676 2.07653 R24 2.85712 0.00125 0.00000 0.00506 0.00511 2.86223 R25 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R26 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R27 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 A1 1.96631 -0.00221 0.00000 -0.04335 -0.04331 1.92300 A2 1.90549 -0.00011 0.00000 0.01088 0.01093 1.91642 A3 1.90542 -0.00011 0.00000 0.01090 0.01095 1.91637 A4 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A5 1.90584 0.00048 0.00000 0.01021 0.01013 1.91597 A6 1.87258 0.00166 0.00000 0.00329 0.00295 1.87553 A7 2.26395 -0.00236 0.00000 -0.03668 -0.03650 2.22745 A8 1.90435 -0.00096 0.00000 -0.00068 -0.00092 1.90343 A9 1.87208 -0.00033 0.00000 -0.00639 -0.00637 1.86571 A10 1.97478 0.00161 0.00000 0.02148 0.02099 1.99577 A11 1.53716 0.00144 0.00000 0.00844 0.00795 1.54511 A12 1.81075 0.00234 0.00000 0.03149 0.03142 1.84217 A13 2.26367 -0.00235 0.00000 -0.03643 -0.03624 2.22742 A14 1.90419 -0.00096 0.00000 -0.00057 -0.00081 1.90339 A15 1.87245 -0.00033 0.00000 -0.00667 -0.00665 1.86580 A16 1.97454 0.00161 0.00000 0.02161 0.02114 1.99568 A17 1.53749 0.00144 0.00000 0.00806 0.00756 1.54505 A18 1.81129 0.00234 0.00000 0.03122 0.03114 1.84243 A19 1.81145 -0.00015 0.00000 -0.00291 -0.00291 1.80854 A20 1.81096 -0.00015 0.00000 -0.00273 -0.00272 1.80824 A21 1.06660 -0.00019 0.00000 -0.00784 -0.00792 1.05868 A22 1.87004 0.00008 0.00000 -0.00303 -0.00319 1.86685 A23 1.86999 0.00008 0.00000 -0.00301 -0.00316 1.86683 A24 2.06406 -0.00014 0.00000 0.00353 0.00341 2.06747 A25 2.09466 0.00001 0.00000 -0.00358 -0.00386 2.09080 A26 2.10602 -0.00008 0.00000 -0.00662 -0.00685 2.09917 A27 2.06417 -0.00015 0.00000 0.00343 0.00331 2.06748 A28 2.09464 0.00001 0.00000 -0.00355 -0.00383 2.09081 A29 2.10596 -0.00008 0.00000 -0.00657 -0.00680 2.09916 A30 1.69983 0.00292 0.00000 0.02276 0.02263 1.72245 A31 1.66307 -0.00130 0.00000 -0.02534 -0.02531 1.63777 A32 1.71640 0.00018 0.00000 0.01640 0.01663 1.73302 A33 2.09886 -0.00030 0.00000 0.00089 0.00113 2.09999 A34 2.09358 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A35 2.01372 0.00020 0.00000 0.00478 0.00488 2.01860 A36 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96726 A37 1.92198 -0.00001 0.00000 -0.00742 -0.00718 1.91480 A38 1.87864 0.00009 0.00000 -0.00032 -0.00036 1.87829 A39 1.93726 0.00030 0.00000 0.01021 0.01008 1.94734 A40 1.90922 0.00015 0.00000 -0.00230 -0.00213 1.90709 A41 1.84407 -0.00013 0.00000 -0.00037 -0.00043 1.84364 A42 1.96752 -0.00039 0.00000 -0.00011 -0.00029 1.96723 A43 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A44 1.90926 0.00015 0.00000 -0.00234 -0.00217 1.90709 A45 1.92202 -0.00001 0.00000 -0.00741 -0.00715 1.91487 A46 1.87858 0.00009 0.00000 -0.00032 -0.00036 1.87822 A47 1.84416 -0.00013 0.00000 -0.00041 -0.00047 1.84369 A48 1.70037 0.00292 0.00000 0.02243 0.02230 1.72267 A49 1.66328 -0.00130 0.00000 -0.02547 -0.02543 1.63784 A50 1.71634 0.00019 0.00000 0.01634 0.01657 1.73291 A51 2.09865 -0.00030 0.00000 0.00101 0.00125 2.09990 A52 2.09353 -0.00069 0.00000 -0.01165 -0.01208 2.08145 A53 2.01368 0.00020 0.00000 0.00484 0.00495 2.01863 A54 2.15221 0.00000 0.00000 0.00496 0.00478 2.15700 A55 2.15046 0.00000 0.00000 0.00540 0.00523 2.15569 D1 2.59117 0.00012 0.00000 0.00439 0.00442 2.59559 D2 -2.59027 -0.00012 0.00000 -0.00462 -0.00466 -2.59492 D3 -1.57144 -0.00082 0.00000 -0.00380 -0.00377 -1.57521 D4 -0.46970 -0.00106 0.00000 -0.01280 -0.01284 -0.48254 D5 0.47070 0.00106 0.00000 0.01252 0.01256 0.48325 D6 1.57244 0.00082 0.00000 0.00351 0.00348 1.57593 D7 1.98503 -0.00027 0.00000 -0.02228 -0.02230 1.96274 D8 -2.14135 -0.00278 0.00000 -0.06244 -0.06250 -2.20385 D9 -0.07780 -0.00102 0.00000 -0.04295 -0.04312 -0.12092 D10 -1.98511 0.00028 0.00000 0.02238 0.02241 -1.96270 D11 2.14134 0.00278 0.00000 0.06251 0.06258 2.20392 D12 0.07777 0.00103 0.00000 0.04304 0.04321 0.12098 D13 0.00135 0.00000 0.00000 -0.00093 -0.00092 0.00043 D14 2.54743 -0.00262 0.00000 -0.02045 -0.02031 2.52712 D15 -1.78407 -0.00053 0.00000 0.01215 0.01212 -1.77196 D16 -2.54612 0.00262 0.00000 0.01968 0.01954 -2.52658 D17 -0.00004 0.00000 0.00000 0.00015 0.00016 0.00011 D18 1.95164 0.00209 0.00000 0.03276 0.03258 1.98422 D19 1.78612 0.00052 0.00000 -0.01333 -0.01329 1.77283 D20 -1.95099 -0.00210 0.00000 -0.03285 -0.03267 -1.98366 D21 0.00069 -0.00001 0.00000 -0.00025 -0.00025 0.00045 D22 -0.04873 -0.00057 0.00000 -0.02693 -0.02695 -0.07568 D23 -2.70296 0.00289 0.00000 0.01026 0.01078 -2.69218 D24 1.94243 -0.00021 0.00000 -0.01910 -0.01903 1.92341 D25 -1.00035 0.00105 0.00000 0.01197 0.01184 -0.98851 D26 1.11996 0.00102 0.00000 0.01188 0.01164 1.13160 D27 -3.12725 0.00098 0.00000 0.01436 0.01402 -3.11323 D28 1.28997 -0.00100 0.00000 -0.02555 -0.02560 1.26438 D29 -2.87291 -0.00103 0.00000 -0.02565 -0.02579 -2.89870 D30 -0.83693 -0.00107 0.00000 -0.02317 -0.02341 -0.86034 D31 -3.01452 0.00119 0.00000 0.00092 0.00100 -3.01352 D32 -0.89422 0.00115 0.00000 0.00082 0.00081 -0.89341 D33 1.14176 0.00112 0.00000 0.00330 0.00319 1.14495 D34 0.04880 0.00057 0.00000 0.02668 0.02670 0.07550 D35 2.70187 -0.00289 0.00000 -0.00961 -0.01012 2.69175 D36 -1.94298 0.00021 0.00000 0.01925 0.01918 -1.92380 D37 0.99913 -0.00104 0.00000 -0.01157 -0.01143 0.98770 D38 -1.12110 -0.00101 0.00000 -0.01150 -0.01126 -1.13236 D39 3.12611 -0.00097 0.00000 -0.01400 -0.01367 3.11244 D40 -1.29110 0.00100 0.00000 0.02590 0.02595 -1.26515 D41 2.87185 0.00104 0.00000 0.02597 0.02611 2.89797 D42 0.83589 0.00107 0.00000 0.02347 0.02370 0.85959 D43 3.01353 -0.00119 0.00000 -0.00062 -0.00070 3.01283 D44 0.89329 -0.00115 0.00000 -0.00055 -0.00053 0.89276 D45 -1.14267 -0.00112 0.00000 -0.00305 -0.00294 -1.14562 D46 1.23093 0.00048 0.00000 0.02865 0.02865 1.25958 D47 -0.48469 0.00060 0.00000 0.03159 0.03158 -0.45311 D48 -1.23182 -0.00047 0.00000 -0.02832 -0.02832 -1.26015 D49 0.48462 -0.00060 0.00000 -0.03157 -0.03156 0.45306 D50 -0.00012 0.00000 0.00000 0.00018 0.00018 0.00006 D51 2.93785 -0.00118 0.00000 -0.03710 -0.03726 2.90059 D52 -2.93794 0.00119 0.00000 0.03733 0.03749 -2.90045 D53 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D54 -1.14848 0.00144 0.00000 0.00811 0.00822 -1.14025 D55 0.60715 0.00163 0.00000 -0.00792 -0.00780 0.59935 D56 -2.96564 -0.00042 0.00000 -0.02210 -0.02182 -2.98746 D57 1.78797 0.00026 0.00000 -0.02891 -0.02890 1.75907 D58 -2.73959 0.00045 0.00000 -0.04494 -0.04492 -2.78451 D59 -0.02920 -0.00160 0.00000 -0.05912 -0.05894 -0.08814 D60 1.14850 -0.00144 0.00000 -0.00818 -0.00830 1.14020 D61 -0.60660 -0.00163 0.00000 0.00752 0.00740 -0.59921 D62 2.96539 0.00042 0.00000 0.02230 0.02202 2.98741 D63 -1.78810 -0.00026 0.00000 0.02898 0.02896 -1.75914 D64 2.73999 -0.00045 0.00000 0.04468 0.04466 2.78464 D65 0.02880 0.00160 0.00000 0.05946 0.05928 0.08807 D66 -1.20049 -0.00110 0.00000 -0.01961 -0.01939 -1.21988 D67 0.97347 -0.00100 0.00000 -0.01198 -0.01190 0.96157 D68 2.97562 -0.00111 0.00000 -0.01645 -0.01630 2.95932 D69 0.57532 0.00147 0.00000 -0.00821 -0.00809 0.56723 D70 2.74928 0.00157 0.00000 -0.00057 -0.00059 2.74869 D71 -1.53176 0.00147 0.00000 -0.00504 -0.00499 -1.53675 D72 -2.97792 -0.00069 0.00000 -0.02619 -0.02618 -3.00410 D73 -0.80396 -0.00059 0.00000 -0.01856 -0.01869 -0.82265 D74 1.19819 -0.00070 0.00000 -0.02303 -0.02309 1.17510 D75 0.00071 0.00000 0.00000 -0.00027 -0.00027 0.00044 D76 2.16626 -0.00007 0.00000 -0.00225 -0.00216 2.16410 D77 -2.08870 0.00004 0.00000 0.00181 0.00185 -2.08685 D78 -2.16485 0.00007 0.00000 0.00178 0.00169 -2.16316 D79 0.00070 0.00000 0.00000 -0.00021 -0.00020 0.00050 D80 2.02892 0.00011 0.00000 0.00385 0.00381 2.03273 D81 2.09021 -0.00004 0.00000 -0.00232 -0.00237 2.08784 D82 -2.02743 -0.00011 0.00000 -0.00431 -0.00426 -2.03169 D83 0.00079 0.00000 0.00000 -0.00025 -0.00025 0.00054 D84 -1.74713 -0.00017 0.00000 -0.02737 -0.02741 -1.77454 D85 0.44416 -0.00046 0.00000 -0.02557 -0.02580 0.41836 D86 2.51207 -0.00020 0.00000 -0.02315 -0.02326 2.48881 D87 1.20001 0.00110 0.00000 0.01969 0.01947 1.21948 D88 -0.57652 -0.00147 0.00000 0.00872 0.00860 -0.56792 D89 2.97748 0.00069 0.00000 0.02615 0.02614 3.00362 D90 -0.97388 0.00100 0.00000 0.01198 0.01190 -0.96198 D91 -2.75042 -0.00157 0.00000 0.00102 0.00104 -2.74938 D92 0.80358 0.00059 0.00000 0.01845 0.01857 0.82215 D93 -2.97612 0.00111 0.00000 0.01648 0.01634 -2.95978 D94 1.53054 -0.00147 0.00000 0.00552 0.00547 1.53601 D95 -1.19865 0.00070 0.00000 0.02295 0.02301 -1.17564 D96 -0.44424 0.00046 0.00000 0.02558 0.02581 -0.41843 D97 1.74699 0.00017 0.00000 0.02743 0.02747 1.77447 D98 -2.51222 0.00020 0.00000 0.02320 0.02332 -2.48891 Item Value Threshold Converged? Maximum Force 0.005764 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.117983 0.001800 NO RMS Displacement 0.027501 0.001200 NO Predicted change in Energy=-1.624224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782409 -0.781971 -0.017060 2 6 0 -2.466179 -0.087665 -1.361757 3 6 0 -2.466280 -1.475418 -1.362112 4 1 0 -0.934384 -0.782140 1.070149 5 1 0 -2.742610 0.570015 -2.168538 6 1 0 -2.742467 -2.132621 -2.169366 7 1 0 0.291250 -0.782024 -0.249629 8 8 0 -1.399955 -1.930307 -0.590858 9 8 0 -1.399736 0.366724 -0.590414 10 6 0 -5.309316 -1.484650 -1.018117 11 6 0 -5.309104 -0.077602 -1.017214 12 6 0 -4.367399 0.582231 -0.243277 13 6 0 -3.918562 -0.003536 1.079418 14 6 0 -3.919155 -1.561791 1.078576 15 6 0 -4.367855 -2.145753 -0.244962 16 1 0 -5.874873 -2.024819 -1.774866 17 1 0 -5.874549 0.463716 -1.773225 18 1 0 -4.258700 1.661281 -0.342248 19 1 0 -2.935254 0.398821 1.347065 20 1 0 -2.936277 -1.965164 1.346281 21 1 0 -4.259511 -3.224713 -0.345278 22 1 0 -4.609117 -1.924558 1.853063 23 1 0 -4.607828 0.358915 1.854672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263925 0.000000 3 C 2.263947 1.387753 0.000000 4 H 1.097779 2.956832 2.956895 0.000000 5 H 3.209223 1.076965 2.215959 3.948050 0.000000 6 H 3.209129 2.215945 1.076966 3.948091 2.702636 7 H 1.098559 3.053257 3.053258 1.801108 3.835952 8 O 1.424529 2.264166 1.392410 2.072194 3.247061 9 O 1.424545 1.392386 2.264181 2.072175 2.082093 10 C 4.689218 3.186390 2.863787 4.898409 3.483259 11 C 4.689074 2.863745 3.186612 4.898126 2.886494 12 C 3.842445 2.305297 3.016615 3.920739 2.519270 13 C 3.412284 2.841800 3.199473 3.084093 3.501577 14 C 3.412875 3.199908 2.841701 3.084929 4.058645 15 C 3.842820 3.016508 2.305073 3.921439 3.703641 16 H 5.528811 3.942387 3.477171 5.834963 4.086467 17 H 5.528630 3.477113 3.942785 5.834567 3.158578 18 H 4.261435 2.703949 3.753900 4.360763 2.612417 19 H 2.808888 2.791848 3.327514 2.339837 3.525036 20 H 2.810302 3.328583 2.792157 2.341660 4.338040 21 H 4.262037 3.753710 2.703639 4.361889 4.474955 22 H 4.409826 4.278016 3.889837 3.927052 5.087241 23 H 4.408949 3.889924 4.277698 3.925771 4.439574 6 7 8 9 10 6 H 0.000000 7 H 3.835746 0.000000 8 O 2.082056 2.072478 0.000000 9 O 3.246959 2.072484 2.297031 0.000000 10 C 2.886859 5.696543 3.957811 4.346876 0.000000 11 C 3.483989 5.696434 4.346924 3.957618 1.407048 12 C 3.704139 4.854302 3.903766 2.995659 2.399912 13 C 4.058423 4.482737 3.584083 3.044653 2.920196 14 C 3.501366 4.483266 3.044533 3.584992 2.516867 15 C 2.519005 4.854589 2.995746 3.904049 1.386064 16 H 3.158990 6.472400 4.629870 5.210494 1.088258 17 H 4.087521 6.472271 5.210694 4.629514 2.164672 18 H 4.475602 5.165304 4.597144 3.148196 3.384889 19 H 4.337125 3.788688 3.396694 2.472381 3.844180 20 H 3.524965 3.789945 2.472653 3.398448 3.384167 21 H 2.611778 5.165783 3.148470 4.597480 2.140706 22 H 4.439325 5.453467 4.033796 4.639039 2.987887 23 H 5.087259 5.452595 4.638061 4.033653 3.484786 11 12 13 14 15 11 C 0.000000 12 C 1.386061 0.000000 13 C 2.516934 1.514628 0.000000 14 C 2.920122 2.558329 1.558256 0.000000 15 C 2.399910 2.727984 2.558308 1.514628 0.000000 16 H 2.164667 3.378602 4.007452 3.490181 2.150891 17 H 1.088258 2.150881 3.490241 4.007370 3.378615 18 H 2.140710 1.089018 2.215501 3.538676 3.809840 19 H 3.384074 2.147991 1.095637 2.210011 3.325921 20 H 3.844386 3.326263 2.209996 1.095638 2.148042 21 H 3.384886 3.809838 3.538642 2.215517 1.089017 22 H 3.484210 3.276745 2.183053 1.098853 2.123404 23 H 2.988321 2.123456 1.098852 2.183050 3.277104 16 17 18 19 20 16 H 0.000000 17 H 2.488535 0.000000 18 H 4.272205 2.468365 0.000000 19 H 4.925631 4.287176 2.489797 0.000000 20 H 4.287244 4.925872 4.213197 2.363986 0.000000 21 H 2.468372 4.272223 4.885995 4.212800 2.489736 22 H 3.843704 4.522735 4.219055 2.907911 1.748391 23 H 4.523399 3.844113 2.577694 1.748359 2.907556 21 22 23 21 H 0.000000 22 H 2.577854 0.000000 23 H 4.219419 2.283474 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394155 -0.000083 0.407643 2 6 0 0.747803 0.694044 -0.982704 3 6 0 0.747727 -0.693708 -0.982901 4 1 0 2.212488 -0.000129 1.490286 5 1 0 0.493545 1.351627 -1.796824 6 1 0 0.493738 -1.351008 -1.797334 7 1 0 3.473776 -0.000148 0.204539 8 8 0 1.792554 -1.148494 -0.182706 9 8 0 1.792736 1.148537 -0.182522 10 6 0 -2.103658 -0.702939 -0.716829 11 6 0 -2.103485 0.704109 -0.716083 12 6 0 -1.183317 1.364044 0.083256 13 6 0 -0.770835 0.778436 1.417804 14 6 0 -0.771388 -0.779819 1.417127 15 6 0 -1.183698 -1.363940 0.081874 16 1 0 -2.648290 -1.243203 -1.488708 17 1 0 -2.648037 1.245332 -1.487346 18 1 0 -1.071962 2.443084 -0.012829 19 1 0 0.204777 1.180838 1.712211 20 1 0 0.203800 -1.183148 1.711674 21 1 0 -1.072639 -2.442911 -0.015315 22 1 0 -1.482281 -1.142506 2.172487 23 1 0 -1.481060 1.140967 2.173866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097622 1.0248103 0.9593968 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1191559533 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000024 0.005303 -0.000001 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546476 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0093 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 0.000132319 0.000002742 -0.000640696 2 6 -0.000537432 0.001383568 0.001115812 3 6 -0.000538983 -0.001384199 0.001107043 4 1 0.000255772 -0.000004675 0.000346676 5 1 0.000292559 -0.000356776 -0.000552697 6 1 0.000288142 0.000358590 -0.000555135 7 1 0.000049800 0.000000633 0.000216066 8 8 0.001352654 0.000040512 -0.000357967 9 8 0.001355216 -0.000041531 -0.000356002 10 6 -0.001323725 0.000251298 -0.000007370 11 6 -0.001321128 -0.000252303 0.000002760 12 6 0.000993143 0.000057235 -0.000517679 13 6 -0.000471278 -0.000035568 0.000447820 14 6 -0.000472035 0.000037301 0.000450527 15 6 0.000999637 -0.000061328 -0.000512743 16 1 -0.000002140 0.000009052 -0.000053293 17 1 -0.000001625 -0.000009024 -0.000054173 18 1 -0.000296214 0.000081533 0.000328197 19 1 -0.000234339 0.000225973 -0.000409375 20 1 -0.000231203 -0.000220869 -0.000413455 21 1 -0.000299503 -0.000082809 0.000331379 22 1 0.000006263 0.000012903 0.000043096 23 1 0.000004100 -0.000012258 0.000041208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384199 RMS 0.000544669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016672 RMS 0.000249261 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01493 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02903 0.03108 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12715 0.15484 0.16226 Eigenvalues --- 0.16913 0.18889 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27576 0.28249 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38924 Eigenvalues --- 0.40698 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D23 1 0.55814 0.55809 0.17994 -0.17994 -0.14541 D35 R5 D15 D19 D61 1 0.14541 -0.13255 0.11207 -0.11189 0.10535 RFO step: Lambda0=3.210169654D-06 Lambda=-2.24308978D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857879 RMS(Int)= 0.00007653 Iteration 2 RMS(Cart)= 0.00006852 RMS(Int)= 0.00004341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R2 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R3 2.69197 -0.00013 0.00000 0.00082 0.00079 2.69276 R4 2.69200 -0.00013 0.00000 0.00078 0.00074 2.69274 R5 2.62247 0.00089 0.00000 0.00196 0.00204 2.62451 R6 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R7 2.63123 0.00053 0.00000 0.00109 0.00116 2.63239 R8 4.35638 0.00064 0.00000 0.02296 0.02299 4.37937 R9 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R10 2.63127 0.00053 0.00000 0.00098 0.00104 2.63232 R11 4.35596 0.00064 0.00000 0.02401 0.02403 4.37999 R12 4.42165 0.00052 0.00000 0.00144 0.00143 4.42308 R13 4.42510 0.00052 0.00000 -0.00151 -0.00153 4.42357 R14 2.65894 -0.00009 0.00000 0.00190 0.00190 2.66083 R15 2.61928 0.00102 0.00000 0.00044 0.00043 2.61972 R16 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R17 2.61928 0.00101 0.00000 0.00047 0.00047 2.61975 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.86223 0.00009 0.00000 0.00076 0.00073 2.86296 R20 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R21 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R22 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R23 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R24 2.86223 0.00009 0.00000 0.00072 0.00069 2.86292 R25 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07022 R26 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R27 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 A1 1.92300 0.00018 0.00000 -0.00304 -0.00310 1.91990 A2 1.91642 -0.00023 0.00000 0.00257 0.00268 1.91910 A3 1.91637 -0.00023 0.00000 0.00263 0.00274 1.91911 A4 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91578 A5 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A6 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A7 2.22745 -0.00024 0.00000 -0.00802 -0.00803 2.21942 A8 1.90343 -0.00017 0.00000 -0.00086 -0.00097 1.90246 A9 1.86571 -0.00010 0.00000 -0.00132 -0.00133 1.86438 A10 1.99577 0.00010 0.00000 -0.00085 -0.00091 1.99486 A11 1.54511 0.00016 0.00000 0.00008 0.00004 1.54516 A12 1.84217 0.00054 0.00000 0.01958 0.01962 1.86179 A13 2.22742 -0.00024 0.00000 -0.00788 -0.00788 2.21954 A14 1.90339 -0.00017 0.00000 -0.00074 -0.00085 1.90254 A15 1.86580 -0.00010 0.00000 -0.00157 -0.00157 1.86423 A16 1.99568 0.00010 0.00000 -0.00071 -0.00077 1.99491 A17 1.54505 0.00016 0.00000 -0.00016 -0.00020 1.54484 A18 1.84243 0.00054 0.00000 0.01939 0.01943 1.86186 A19 1.80854 0.00013 0.00000 0.01414 0.01410 1.82264 A20 1.80824 0.00013 0.00000 0.01438 0.01434 1.82258 A21 1.05868 -0.00018 0.00000 0.00261 0.00260 1.06128 A22 1.86685 -0.00004 0.00000 -0.00117 -0.00139 1.86545 A23 1.86683 -0.00004 0.00000 -0.00114 -0.00135 1.86547 A24 2.06747 -0.00011 0.00000 0.00030 0.00030 2.06777 A25 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A26 2.09917 0.00008 0.00000 0.00007 0.00007 2.09924 A27 2.06748 -0.00010 0.00000 0.00024 0.00023 2.06771 A28 2.09081 0.00001 0.00000 -0.00065 -0.00064 2.09017 A29 2.09916 0.00007 0.00000 0.00011 0.00011 2.09927 A30 1.72245 0.00058 0.00000 0.00454 0.00455 1.72701 A31 1.63777 -0.00025 0.00000 -0.00352 -0.00354 1.63423 A32 1.73302 0.00002 0.00000 0.00630 0.00629 1.73932 A33 2.09999 -0.00011 0.00000 -0.00068 -0.00069 2.09931 A34 2.08146 -0.00005 0.00000 -0.00068 -0.00072 2.08075 A35 2.01860 0.00000 0.00000 -0.00184 -0.00183 2.01677 A36 1.96726 0.00007 0.00000 0.00050 0.00051 1.96776 A37 1.91480 0.00000 0.00000 -0.00493 -0.00495 1.90984 A38 1.87829 -0.00003 0.00000 0.00155 0.00156 1.87985 A39 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A40 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A41 1.84364 0.00003 0.00000 0.00032 0.00033 1.84397 A42 1.96723 0.00007 0.00000 0.00050 0.00051 1.96774 A43 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A44 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A45 1.91487 0.00000 0.00000 -0.00496 -0.00498 1.90989 A46 1.87822 -0.00003 0.00000 0.00164 0.00166 1.87987 A47 1.84369 0.00003 0.00000 0.00023 0.00025 1.84393 A48 1.72267 0.00058 0.00000 0.00422 0.00424 1.72691 A49 1.63784 -0.00025 0.00000 -0.00375 -0.00377 1.63408 A50 1.73291 0.00002 0.00000 0.00634 0.00634 1.73925 A51 2.09990 -0.00011 0.00000 -0.00053 -0.00053 2.09937 A52 2.08145 -0.00005 0.00000 -0.00065 -0.00068 2.08077 A53 2.01863 0.00000 0.00000 -0.00182 -0.00181 2.01682 A54 2.15700 0.00021 0.00000 -0.00213 -0.00215 2.15484 A55 2.15569 0.00021 0.00000 -0.00097 -0.00100 2.15469 D1 2.59559 0.00007 0.00000 -0.00375 -0.00381 2.59178 D2 -2.59492 -0.00007 0.00000 0.00317 0.00323 -2.59169 D3 -1.57521 -0.00002 0.00000 -0.00433 -0.00433 -1.57954 D4 -0.48254 -0.00017 0.00000 0.00258 0.00272 -0.47982 D5 0.48325 0.00017 0.00000 -0.00325 -0.00338 0.47987 D6 1.57593 0.00002 0.00000 0.00367 0.00367 1.57959 D7 1.96274 -0.00043 0.00000 -0.03480 -0.03476 1.92797 D8 -2.20385 -0.00038 0.00000 -0.03708 -0.03703 -2.24087 D9 -0.12092 -0.00025 0.00000 -0.03843 -0.03845 -0.15937 D10 -1.96270 0.00043 0.00000 0.03481 0.03477 -1.92793 D11 2.20392 0.00038 0.00000 0.03703 0.03697 2.24089 D12 0.12098 0.00025 0.00000 0.03840 0.03842 0.15941 D13 0.00043 0.00000 0.00000 -0.00082 -0.00081 -0.00039 D14 2.52712 -0.00050 0.00000 -0.01698 -0.01698 2.51015 D15 -1.77196 -0.00001 0.00000 0.00442 0.00443 -1.76753 D16 -2.52658 0.00050 0.00000 0.01611 0.01611 -2.51048 D17 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00006 D18 1.98422 0.00049 0.00000 0.02134 0.02135 2.00557 D19 1.77283 0.00001 0.00000 -0.00558 -0.00559 1.76724 D20 -1.98366 -0.00049 0.00000 -0.02174 -0.02175 -2.00542 D21 0.00045 0.00000 0.00000 -0.00035 -0.00035 0.00010 D22 -0.07568 -0.00013 0.00000 -0.02396 -0.02397 -0.09964 D23 -2.69218 0.00041 0.00000 -0.00670 -0.00667 -2.69884 D24 1.92341 -0.00006 0.00000 -0.01596 -0.01590 1.90750 D25 -0.98851 0.00012 0.00000 0.00208 0.00209 -0.98643 D26 1.13160 0.00004 0.00000 0.00139 0.00138 1.13297 D27 -3.11323 -0.00001 0.00000 -0.00027 -0.00029 -3.11352 D28 1.26438 -0.00010 0.00000 -0.00673 -0.00673 1.25765 D29 -2.89870 -0.00017 0.00000 -0.00743 -0.00744 -2.90614 D30 -0.86034 -0.00022 0.00000 -0.00908 -0.00911 -0.86945 D31 -3.01352 0.00010 0.00000 -0.00561 -0.00560 -3.01911 D32 -0.89341 0.00003 0.00000 -0.00631 -0.00630 -0.89971 D33 1.14495 -0.00002 0.00000 -0.00797 -0.00797 1.13698 D34 0.07550 0.00013 0.00000 0.02404 0.02405 0.09955 D35 2.69175 -0.00041 0.00000 0.00744 0.00741 2.69916 D36 -1.92380 0.00006 0.00000 0.01637 0.01631 -1.90749 D37 0.98770 -0.00011 0.00000 -0.00148 -0.00148 0.98622 D38 -1.13236 -0.00004 0.00000 -0.00084 -0.00083 -1.13319 D39 3.11244 0.00001 0.00000 0.00084 0.00086 3.11330 D40 -1.26515 0.00010 0.00000 0.00732 0.00733 -1.25783 D41 2.89797 0.00018 0.00000 0.00796 0.00798 2.90594 D42 0.85959 0.00023 0.00000 0.00964 0.00966 0.86925 D43 3.01283 -0.00010 0.00000 0.00615 0.00614 3.01896 D44 0.89276 -0.00003 0.00000 0.00679 0.00678 0.89955 D45 -1.14562 0.00002 0.00000 0.00847 0.00847 -1.13715 D46 1.25958 0.00019 0.00000 0.01635 0.01637 1.27595 D47 -0.45311 0.00014 0.00000 0.00680 0.00677 -0.44634 D48 -1.26015 -0.00019 0.00000 -0.01600 -0.01601 -1.27616 D49 0.45306 -0.00014 0.00000 -0.00685 -0.00683 0.44624 D50 0.00006 0.00000 0.00000 0.00004 0.00004 0.00011 D51 2.90059 -0.00009 0.00000 -0.00130 -0.00130 2.89929 D52 -2.90045 0.00009 0.00000 0.00131 0.00131 -2.89914 D53 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D54 -1.14025 0.00022 0.00000 0.00132 0.00133 -1.13893 D55 0.59935 0.00025 0.00000 -0.00065 -0.00065 0.59870 D56 -2.98746 -0.00015 0.00000 -0.00866 -0.00866 -2.99612 D57 1.75907 0.00012 0.00000 -0.00006 -0.00005 1.75902 D58 -2.78451 0.00015 0.00000 -0.00202 -0.00203 -2.78654 D59 -0.08814 -0.00025 0.00000 -0.01004 -0.01004 -0.09818 D60 1.14020 -0.00022 0.00000 -0.00125 -0.00125 1.13894 D61 -0.59921 -0.00025 0.00000 0.00030 0.00030 -0.59890 D62 2.98741 0.00015 0.00000 0.00887 0.00887 2.99627 D63 -1.75914 -0.00012 0.00000 0.00021 0.00021 -1.75893 D64 2.78464 -0.00015 0.00000 0.00176 0.00176 2.78641 D65 0.08807 0.00025 0.00000 0.01033 0.01032 0.09840 D66 -1.21988 -0.00022 0.00000 -0.00298 -0.00300 -1.22288 D67 0.96157 -0.00025 0.00000 -0.00308 -0.00310 0.95847 D68 2.95932 -0.00023 0.00000 -0.00440 -0.00441 2.95491 D69 0.56723 0.00029 0.00000 0.00005 0.00005 0.56728 D70 2.74869 0.00025 0.00000 -0.00005 -0.00006 2.74863 D71 -1.53675 0.00027 0.00000 -0.00136 -0.00136 -1.53811 D72 -3.00410 -0.00011 0.00000 -0.00796 -0.00796 -3.01206 D73 -0.82265 -0.00014 0.00000 -0.00806 -0.00806 -0.83071 D74 1.17510 -0.00012 0.00000 -0.00937 -0.00937 1.16573 D75 0.00044 0.00000 0.00000 -0.00055 -0.00055 -0.00010 D76 2.16410 0.00000 0.00000 -0.00477 -0.00480 2.15930 D77 -2.08685 0.00000 0.00000 -0.00297 -0.00298 -2.08983 D78 -2.16316 0.00000 0.00000 0.00365 0.00368 -2.15948 D79 0.00050 0.00000 0.00000 -0.00057 -0.00057 -0.00007 D80 2.03273 0.00000 0.00000 0.00123 0.00125 2.03398 D81 2.08784 0.00000 0.00000 0.00175 0.00177 2.08961 D82 -2.03169 0.00000 0.00000 -0.00247 -0.00248 -2.03417 D83 0.00054 0.00000 0.00000 -0.00067 -0.00067 -0.00012 D84 -1.77454 -0.00016 0.00000 -0.00480 -0.00476 -1.77930 D85 0.41836 -0.00011 0.00000 -0.00599 -0.00597 0.41239 D86 2.48881 -0.00013 0.00000 -0.00440 -0.00437 2.48444 D87 1.21948 0.00022 0.00000 0.00341 0.00342 1.22290 D88 -0.56792 -0.00029 0.00000 0.00085 0.00085 -0.56706 D89 3.00362 0.00011 0.00000 0.00832 0.00832 3.01194 D90 -0.96198 0.00025 0.00000 0.00351 0.00352 -0.95846 D91 -2.74938 -0.00025 0.00000 0.00095 0.00095 -2.74842 D92 0.82215 0.00014 0.00000 0.00842 0.00842 0.83058 D93 -2.95978 0.00023 0.00000 0.00488 0.00489 -2.95489 D94 1.53601 -0.00027 0.00000 0.00232 0.00232 1.53833 D95 -1.17564 0.00013 0.00000 0.00979 0.00979 -1.16585 D96 -0.41843 0.00011 0.00000 0.00627 0.00625 -0.41219 D97 1.77447 0.00016 0.00000 0.00507 0.00504 1.77950 D98 -2.48891 0.00013 0.00000 0.00471 0.00470 -2.48421 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043394 0.001800 NO RMS Displacement 0.008565 0.001200 NO Predicted change in Energy=-1.124193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770692 -0.782209 -0.020060 2 6 0 -2.457692 -0.086987 -1.359672 3 6 0 -2.457746 -1.475819 -1.360377 4 1 0 -0.940898 -0.782740 1.065401 5 1 0 -2.736712 0.564211 -2.171222 6 1 0 -2.737104 -2.126267 -2.172399 7 1 0 0.306895 -0.782206 -0.231286 8 8 0 -1.376992 -1.929917 -0.607974 9 8 0 -1.376803 0.366172 -0.606830 10 6 0 -5.316799 -1.485212 -1.015635 11 6 0 -5.316568 -0.077160 -1.014894 12 6 0 -4.374009 0.583154 -0.241962 13 6 0 -3.923946 -0.003342 1.080433 14 6 0 -3.924195 -1.561767 1.079625 15 6 0 -4.374581 -2.146708 -0.243327 16 1 0 -5.882386 -2.024873 -1.772803 17 1 0 -5.882003 0.463496 -1.771463 18 1 0 -4.271899 1.663359 -0.335810 19 1 0 -2.940491 0.401761 1.342817 20 1 0 -2.940846 -1.967452 1.341521 21 1 0 -4.272742 -3.226828 -0.338422 22 1 0 -4.611165 -1.924727 1.856772 23 1 0 -4.610893 0.359029 1.857871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263595 0.000000 3 C 2.263558 1.388833 0.000000 4 H 1.098724 2.943758 2.943736 0.000000 5 H 3.210230 1.077277 2.212921 3.938902 0.000000 6 H 3.210269 2.212975 1.077266 3.938879 2.690478 7 H 1.098094 3.065865 3.065809 1.799551 3.852238 8 O 1.424947 2.264808 1.392962 2.075181 3.242416 9 O 1.424938 1.392999 2.264774 2.075178 2.082281 10 C 4.706641 3.201232 2.879778 4.896191 3.491757 11 C 4.706567 2.879607 3.201323 4.896116 2.898984 12 C 3.859708 2.317463 3.026927 3.919325 2.530444 13 C 3.429392 2.847983 3.205540 3.083223 3.507834 14 C 3.429518 3.205585 2.848064 3.083366 4.061761 15 C 3.860015 3.027068 2.317789 3.919611 3.707894 16 H 5.544884 3.956591 3.492810 5.832375 4.093576 17 H 5.544790 3.492636 3.956700 5.832274 3.172193 18 H 4.282400 2.720909 3.767669 4.363755 2.633184 19 H 2.822631 2.788443 3.326501 2.340593 3.523689 20 H 2.822813 3.326565 2.788430 2.340850 4.334785 21 H 4.282741 3.767753 2.721146 4.364112 4.482245 22 H 4.424599 4.284885 3.897278 3.924444 5.092457 23 H 4.424499 3.897151 4.284837 3.924348 4.448398 6 7 8 9 10 6 H 0.000000 7 H 3.852318 0.000000 8 O 2.082279 2.072344 0.000000 9 O 3.242480 2.072353 2.296089 0.000000 10 C 2.898946 5.721483 3.985729 4.372449 0.000000 11 C 3.491746 5.721405 4.372477 3.985575 1.408052 12 C 3.707696 4.875980 3.928307 3.027119 2.401158 13 C 4.061567 4.497472 3.612393 3.077553 2.920527 14 C 3.507635 4.497591 3.077624 3.612517 2.517006 15 C 2.530429 4.876293 3.027459 3.928533 1.386294 16 H 3.172186 6.498285 4.654506 5.232291 1.088314 17 H 4.093655 6.498183 5.232328 4.654317 2.165223 18 H 4.482178 5.192019 4.622358 3.183979 3.386367 19 H 4.334632 3.798038 3.418601 2.499502 3.843150 20 H 3.523403 3.798204 2.499516 3.418787 3.381404 21 H 2.633039 5.192373 3.184338 4.622570 2.140537 22 H 4.448252 5.463758 4.066310 4.666759 2.990287 23 H 5.092235 5.463665 4.666667 4.066219 3.486627 11 12 13 14 15 11 C 0.000000 12 C 1.386311 0.000000 13 C 2.516991 1.515012 0.000000 14 C 2.920577 2.559220 1.558425 0.000000 15 C 2.401183 2.729862 2.559186 1.514993 0.000000 16 H 2.165216 3.379421 4.007872 3.490749 2.151190 17 H 1.088312 2.151218 3.490736 4.007918 3.379450 18 H 2.140537 1.089072 2.214657 3.539179 3.812572 19 H 3.381406 2.144621 1.095507 2.211873 3.326734 20 H 3.843169 3.326705 2.211873 1.095511 2.144638 21 H 3.386383 3.812548 3.539163 2.214672 1.089070 22 H 3.486769 3.278779 2.183276 1.098920 2.125009 23 H 2.990154 2.125005 1.098917 2.183272 3.278658 16 17 18 19 20 16 H 0.000000 17 H 2.488369 0.000000 18 H 4.273369 2.468443 0.000000 19 H 4.924468 4.284279 2.486376 0.000000 20 H 4.284270 4.924488 4.215203 2.369213 0.000000 21 H 2.468420 4.273385 4.890188 4.215224 2.486400 22 H 3.847058 4.525785 4.218635 2.909956 1.748506 23 H 4.525648 3.846909 2.574575 1.748527 2.910015 21 22 23 21 H 0.000000 22 H 2.574660 0.000000 23 H 4.218581 2.283756 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400328 -0.000087 0.420161 2 6 0 0.758137 0.694549 -0.974311 3 6 0 0.758196 -0.694283 -0.974539 4 1 0 2.194606 -0.000259 1.499454 5 1 0 0.505849 1.345449 -1.794802 6 1 0 0.505669 -1.345030 -1.795065 7 1 0 3.484265 -0.000074 0.244399 8 8 0 1.813715 -1.148041 -0.186931 9 8 0 1.813718 1.148047 -0.186572 10 6 0 -2.110627 -0.703774 -0.723771 11 6 0 -2.110511 0.704278 -0.723508 12 6 0 -1.193857 1.364928 0.079702 13 6 0 -0.787380 0.778919 1.416351 14 6 0 -0.787502 -0.779506 1.416072 15 6 0 -1.194209 -1.364934 0.079259 16 1 0 -2.651036 -1.243737 -1.498900 17 1 0 -2.650857 1.244632 -1.498405 18 1 0 -1.088793 2.445109 -0.011119 19 1 0 0.186912 1.184185 1.710716 20 1 0 0.186752 -1.185028 1.710226 21 1 0 -1.089236 -2.445079 -0.012072 22 1 0 -1.499573 -1.142252 2.170390 23 1 0 -1.499484 1.141503 2.170711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093545 1.0139495 0.9497394 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6378025945 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000103 0.002109 -0.000024 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665578 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0093 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 0.000090438 0.000001236 -0.000599404 2 6 0.000290945 -0.000244322 0.000055321 3 6 0.000272778 0.000242543 0.000052407 4 1 -0.000194950 -0.000000660 -0.000110727 5 1 -0.000054295 0.000007121 0.000049013 6 1 -0.000047515 -0.000006001 0.000042897 7 1 -0.000070204 0.000000716 -0.000028745 8 8 0.000162397 0.000157930 0.000210853 9 8 0.000164485 -0.000156649 0.000208028 10 6 0.000036922 -0.000064927 0.000005493 11 6 0.000043162 0.000062581 0.000007297 12 6 -0.000358617 -0.000046898 -0.000023673 13 6 0.000001315 -0.000013087 0.000011776 14 6 -0.000000264 0.000015193 0.000018738 15 6 -0.000345602 0.000044865 -0.000028933 16 1 -0.000016781 -0.000007428 0.000025664 17 1 -0.000015506 0.000007257 0.000024230 18 1 0.000037271 -0.000006547 0.000009714 19 1 0.000009798 -0.000089515 0.000079284 20 1 0.000009656 0.000089398 0.000074172 21 1 0.000031861 0.000005576 0.000013361 22 1 -0.000024447 0.000004099 -0.000048525 23 1 -0.000022844 -0.000002483 -0.000048240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599404 RMS 0.000132505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322304 RMS 0.000061811 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06210 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11769 0.12150 0.12712 0.15477 0.16219 Eigenvalues --- 0.16906 0.18875 0.22983 0.23904 0.25515 Eigenvalues --- 0.26025 0.27570 0.28222 0.29809 0.30384 Eigenvalues --- 0.30981 0.32066 0.33282 0.33972 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38924 Eigenvalues --- 0.40695 0.40968 0.43197 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56356 -0.56317 0.17308 -0.17287 -0.14704 D23 R5 D19 D15 D55 1 0.14687 0.13292 0.11393 -0.11377 0.10521 RFO step: Lambda0=2.365896631D-06 Lambda=-7.95186466D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186204 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R2 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R3 2.69276 -0.00032 0.00000 -0.00115 -0.00115 2.69161 R4 2.69274 -0.00032 0.00000 -0.00109 -0.00109 2.69165 R5 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R6 2.03576 -0.00002 0.00000 0.00000 0.00000 2.03576 R7 2.63239 -0.00001 0.00000 -0.00028 -0.00027 2.63211 R8 4.37937 0.00023 0.00000 -0.00142 -0.00142 4.37795 R9 2.03574 -0.00002 0.00000 0.00005 0.00005 2.03579 R10 2.63232 -0.00001 0.00000 -0.00007 -0.00006 2.63225 R11 4.37999 0.00024 0.00000 -0.00332 -0.00332 4.37667 R12 4.42308 0.00003 0.00000 0.01199 0.01199 4.43507 R13 4.42357 0.00003 0.00000 0.01132 0.01133 4.43489 R14 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R15 2.61972 -0.00006 0.00000 0.00048 0.00048 2.62020 R16 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R17 2.61975 -0.00006 0.00000 0.00037 0.00037 2.62012 R18 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05660 R19 2.86296 -0.00004 0.00000 0.00022 0.00022 2.86318 R20 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R21 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R22 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R23 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R24 2.86292 -0.00004 0.00000 0.00031 0.00031 2.86324 R25 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R26 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07657 R27 2.05804 0.00000 0.00000 0.00001 0.00001 2.05806 A1 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A2 1.91910 -0.00013 0.00000 -0.00109 -0.00109 1.91801 A3 1.91911 -0.00013 0.00000 -0.00113 -0.00113 1.91797 A4 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91619 A5 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A6 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A7 2.21942 0.00003 0.00000 -0.00085 -0.00085 2.21857 A8 1.90246 -0.00002 0.00000 -0.00015 -0.00015 1.90231 A9 1.86438 -0.00002 0.00000 -0.00026 -0.00026 1.86412 A10 1.99486 -0.00001 0.00000 -0.00006 -0.00006 1.99480 A11 1.54516 -0.00007 0.00000 -0.00068 -0.00068 1.54447 A12 1.86179 0.00011 0.00000 0.00299 0.00299 1.86478 A13 2.21954 0.00003 0.00000 -0.00118 -0.00118 2.21836 A14 1.90254 -0.00002 0.00000 -0.00037 -0.00037 1.90217 A15 1.86423 -0.00001 0.00000 0.00017 0.00017 1.86439 A16 1.99491 -0.00001 0.00000 -0.00025 -0.00025 1.99466 A17 1.54484 -0.00007 0.00000 0.00004 0.00004 1.54489 A18 1.86186 0.00011 0.00000 0.00301 0.00301 1.86487 A19 1.82264 0.00011 0.00000 0.00101 0.00101 1.82365 A20 1.82258 0.00011 0.00000 0.00114 0.00114 1.82372 A21 1.06128 -0.00005 0.00000 -0.00402 -0.00402 1.05726 A22 1.86545 -0.00006 0.00000 0.00001 0.00001 1.86547 A23 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 A24 2.06777 -0.00002 0.00000 -0.00029 -0.00029 2.06747 A25 2.09015 0.00002 0.00000 0.00031 0.00031 2.09046 A26 2.09924 0.00001 0.00000 0.00012 0.00012 2.09936 A27 2.06771 -0.00002 0.00000 -0.00015 -0.00015 2.06757 A28 2.09017 0.00002 0.00000 0.00028 0.00028 2.09045 A29 2.09927 0.00001 0.00000 0.00006 0.00006 2.09933 A30 1.72701 0.00007 0.00000 0.00028 0.00028 1.72728 A31 1.63423 -0.00006 0.00000 0.00063 0.00063 1.63485 A32 1.73932 -0.00002 0.00000 0.00044 0.00043 1.73975 A33 2.09931 0.00002 0.00000 -0.00023 -0.00023 2.09908 A34 2.08075 -0.00001 0.00000 -0.00001 -0.00001 2.08074 A35 2.01677 -0.00001 0.00000 -0.00035 -0.00035 2.01642 A36 1.96776 0.00000 0.00000 -0.00019 -0.00018 1.96758 A37 1.90984 0.00000 0.00000 0.00063 0.00063 1.91048 A38 1.87985 -0.00001 0.00000 -0.00017 -0.00017 1.87968 A39 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A40 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A41 1.84397 0.00003 0.00000 0.00033 0.00034 1.84431 A42 1.96774 0.00000 0.00000 -0.00015 -0.00015 1.96759 A43 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A44 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A45 1.90989 0.00000 0.00000 0.00059 0.00059 1.91047 A46 1.87987 -0.00001 0.00000 -0.00024 -0.00024 1.87964 A47 1.84393 0.00003 0.00000 0.00040 0.00040 1.84434 A48 1.72691 0.00007 0.00000 0.00063 0.00064 1.72755 A49 1.63408 -0.00007 0.00000 0.00104 0.00104 1.63512 A50 1.73925 -0.00002 0.00000 0.00051 0.00050 1.73975 A51 2.09937 0.00002 0.00000 -0.00042 -0.00042 2.09895 A52 2.08077 -0.00001 0.00000 -0.00008 -0.00008 2.08069 A53 2.01682 -0.00001 0.00000 -0.00046 -0.00046 2.01635 A54 2.15484 0.00002 0.00000 0.00098 0.00097 2.15582 A55 2.15469 0.00002 0.00000 0.00114 0.00113 2.15582 D1 2.59178 0.00001 0.00000 0.00184 0.00183 2.59361 D2 -2.59169 -0.00001 0.00000 -0.00203 -0.00202 -2.59371 D3 -1.57954 -0.00002 0.00000 0.00215 0.00214 -1.57740 D4 -0.47982 -0.00003 0.00000 -0.00172 -0.00171 -0.48154 D5 0.47987 0.00003 0.00000 0.00163 0.00163 0.48150 D6 1.57959 0.00001 0.00000 -0.00223 -0.00223 1.57736 D7 1.92797 -0.00007 0.00000 -0.00100 -0.00100 1.92698 D8 -2.24087 -0.00002 0.00000 -0.00046 -0.00046 -2.24133 D9 -0.15937 0.00006 0.00000 0.00058 0.00058 -0.15878 D10 -1.92793 0.00007 0.00000 0.00081 0.00081 -1.92712 D11 2.24089 0.00002 0.00000 0.00033 0.00033 2.24123 D12 0.15941 -0.00006 0.00000 -0.00074 -0.00074 0.15866 D13 -0.00039 0.00000 0.00000 0.00105 0.00105 0.00067 D14 2.51015 -0.00001 0.00000 -0.00202 -0.00202 2.50813 D15 -1.76753 0.00010 0.00000 0.00140 0.00140 -1.76612 D16 -2.51048 0.00001 0.00000 0.00281 0.00281 -2.50767 D17 0.00006 0.00000 0.00000 -0.00026 -0.00026 -0.00020 D18 2.00557 0.00011 0.00000 0.00316 0.00316 2.00873 D19 1.76724 -0.00010 0.00000 -0.00046 -0.00046 1.76677 D20 -2.00542 -0.00011 0.00000 -0.00354 -0.00354 -2.00895 D21 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D22 -0.09964 0.00005 0.00000 0.00067 0.00067 -0.09897 D23 -2.69884 0.00004 0.00000 0.00250 0.00250 -2.69635 D24 1.90750 0.00008 0.00000 0.00185 0.00185 1.90935 D25 -0.98643 0.00000 0.00000 0.00008 0.00008 -0.98635 D26 1.13297 0.00003 0.00000 0.00004 0.00003 1.13301 D27 -3.11352 -0.00001 0.00000 -0.00012 -0.00012 -3.11364 D28 1.25765 0.00000 0.00000 -0.00113 -0.00113 1.25652 D29 -2.90614 0.00002 0.00000 -0.00117 -0.00117 -2.90731 D30 -0.86945 -0.00001 0.00000 -0.00133 -0.00133 -0.87078 D31 -3.01911 -0.00002 0.00000 -0.00107 -0.00107 -3.02019 D32 -0.89971 0.00000 0.00000 -0.00112 -0.00112 -0.90083 D33 1.13698 -0.00003 0.00000 -0.00127 -0.00127 1.13570 D34 0.09955 -0.00005 0.00000 -0.00026 -0.00026 0.09929 D35 2.69916 -0.00005 0.00000 -0.00326 -0.00326 2.69590 D36 -1.90749 -0.00008 0.00000 -0.00184 -0.00184 -1.90933 D37 0.98622 0.00000 0.00000 0.00018 0.00018 0.98641 D38 -1.13319 -0.00002 0.00000 0.00027 0.00027 -1.13292 D39 3.11330 0.00001 0.00000 0.00043 0.00043 3.11373 D40 -1.25783 0.00000 0.00000 0.00139 0.00139 -1.25644 D41 2.90594 -0.00002 0.00000 0.00148 0.00148 2.90742 D42 0.86925 0.00001 0.00000 0.00164 0.00164 0.87089 D43 3.01896 0.00002 0.00000 0.00131 0.00131 3.02027 D44 0.89955 0.00000 0.00000 0.00139 0.00139 0.90094 D45 -1.13715 0.00003 0.00000 0.00155 0.00156 -1.13559 D46 1.27595 0.00002 0.00000 -0.00485 -0.00485 1.27110 D47 -0.44634 -0.00004 0.00000 -0.00494 -0.00493 -0.45127 D48 -1.27616 -0.00002 0.00000 0.00536 0.00537 -1.27079 D49 0.44624 0.00004 0.00000 0.00523 0.00523 0.45147 D50 0.00011 0.00000 0.00000 -0.00029 -0.00029 -0.00018 D51 2.89929 0.00001 0.00000 0.00060 0.00060 2.89989 D52 -2.89914 -0.00001 0.00000 -0.00093 -0.00093 -2.90006 D53 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D54 -1.13893 0.00002 0.00000 0.00012 0.00012 -1.13881 D55 0.59870 -0.00001 0.00000 0.00164 0.00164 0.60034 D56 -2.99612 0.00000 0.00000 -0.00086 -0.00086 -2.99698 D57 1.75902 0.00003 0.00000 0.00078 0.00078 1.75980 D58 -2.78654 0.00000 0.00000 0.00230 0.00230 -2.78424 D59 -0.09818 0.00001 0.00000 -0.00019 -0.00019 -0.09837 D60 1.13894 -0.00002 0.00000 -0.00019 -0.00019 1.13875 D61 -0.59890 0.00001 0.00000 -0.00105 -0.00105 -0.59995 D62 2.99627 0.00000 0.00000 0.00050 0.00050 2.99677 D63 -1.75893 -0.00003 0.00000 -0.00111 -0.00111 -1.76005 D64 2.78641 0.00000 0.00000 -0.00197 -0.00197 2.78444 D65 0.09840 -0.00001 0.00000 -0.00042 -0.00042 0.09797 D66 -1.22288 -0.00005 0.00000 0.00027 0.00027 -1.22261 D67 0.95847 -0.00006 0.00000 -0.00045 -0.00045 0.95802 D68 2.95491 -0.00003 0.00000 0.00018 0.00017 2.95509 D69 0.56728 0.00000 0.00000 0.00093 0.00093 0.56821 D70 2.74863 -0.00001 0.00000 0.00022 0.00021 2.74884 D71 -1.53811 0.00002 0.00000 0.00084 0.00084 -1.53727 D72 -3.01206 0.00001 0.00000 -0.00047 -0.00047 -3.01253 D73 -0.83071 0.00000 0.00000 -0.00119 -0.00119 -0.83190 D74 1.16573 0.00003 0.00000 -0.00057 -0.00057 1.16517 D75 -0.00010 0.00000 0.00000 0.00036 0.00036 0.00025 D76 2.15930 -0.00001 0.00000 0.00039 0.00039 2.15970 D77 -2.08983 0.00002 0.00000 0.00057 0.00057 -2.08927 D78 -2.15948 0.00001 0.00000 0.00029 0.00029 -2.15919 D79 -0.00007 0.00000 0.00000 0.00032 0.00032 0.00025 D80 2.03398 0.00002 0.00000 0.00050 0.00050 2.03447 D81 2.08961 -0.00001 0.00000 0.00020 0.00020 2.08981 D82 -2.03417 -0.00002 0.00000 0.00023 0.00023 -2.03393 D83 -0.00012 0.00000 0.00000 0.00041 0.00041 0.00029 D84 -1.77930 0.00005 0.00000 0.00506 0.00506 -1.77424 D85 0.41239 0.00004 0.00000 0.00470 0.00470 0.41710 D86 2.48444 0.00004 0.00000 0.00478 0.00478 2.48922 D87 1.22290 0.00005 0.00000 -0.00033 -0.00033 1.22257 D88 -0.56706 0.00000 0.00000 -0.00164 -0.00164 -0.56870 D89 3.01194 -0.00001 0.00000 0.00068 0.00068 3.01261 D90 -0.95846 0.00006 0.00000 0.00040 0.00040 -0.95806 D91 -2.74842 0.00001 0.00000 -0.00091 -0.00090 -2.74933 D92 0.83058 0.00001 0.00000 0.00141 0.00141 0.83199 D93 -2.95489 0.00003 0.00000 -0.00025 -0.00025 -2.95513 D94 1.53833 -0.00002 0.00000 -0.00155 -0.00155 1.53678 D95 -1.16585 -0.00002 0.00000 0.00077 0.00077 -1.16509 D96 -0.41219 -0.00004 0.00000 -0.00534 -0.00534 -0.41753 D97 1.77950 -0.00005 0.00000 -0.00568 -0.00568 1.77382 D98 -2.48421 -0.00004 0.00000 -0.00546 -0.00546 -2.48968 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009794 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-2.792903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767366 -0.782416 -0.022989 2 6 0 -2.457414 -0.086872 -1.357559 3 6 0 -2.457778 -1.476062 -1.358184 4 1 0 -0.936125 -0.782926 1.062623 5 1 0 -2.736941 0.563613 -2.169506 6 1 0 -2.737155 -2.125495 -2.171046 7 1 0 0.309687 -0.782449 -0.236469 8 8 0 -1.375062 -1.929861 -0.608490 9 8 0 -1.374720 0.365841 -0.607314 10 6 0 -5.316494 -1.485123 -1.016418 11 6 0 -5.316397 -0.077334 -1.015639 12 6 0 -4.374157 0.582964 -0.241954 13 6 0 -3.926078 -0.003330 1.081337 14 6 0 -3.926251 -1.561524 1.080489 15 6 0 -4.374129 -2.146314 -0.243570 16 1 0 -5.882168 -2.025103 -1.773273 17 1 0 -5.882004 0.463551 -1.771904 18 1 0 -4.272301 1.663242 -0.335279 19 1 0 -2.942737 0.400985 1.345436 20 1 0 -2.943069 -1.966334 1.344397 21 1 0 -4.272534 -3.226529 -0.337936 22 1 0 -4.614772 -1.924802 1.856051 23 1 0 -4.614303 0.359247 1.857498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262989 0.000000 3 C 2.263047 1.389191 0.000000 4 H 1.098651 2.942124 2.942137 0.000000 5 H 3.209136 1.077276 2.212792 3.937355 0.000000 6 H 3.209062 2.212691 1.077292 3.937361 2.689108 7 H 1.098006 3.065537 3.065649 1.799913 3.851033 8 O 1.424337 2.264773 1.392928 2.073823 3.241742 9 O 1.424362 1.392854 2.264824 2.073818 2.082115 10 C 4.709062 3.200910 2.879087 4.899298 3.490132 11 C 4.709158 2.879372 3.200856 4.899368 2.897553 12 C 3.862790 2.316713 3.026230 3.922708 2.529092 13 C 3.435690 2.848187 3.205637 3.089973 3.507628 14 C 3.435582 3.205646 2.847954 3.089884 4.061174 15 C 3.862332 3.025900 2.316031 3.922351 3.705849 16 H 5.546978 3.957083 3.492878 5.835122 4.092787 17 H 5.547130 3.493202 3.957093 5.835235 3.171675 18 H 4.285246 2.720620 3.767501 4.366685 2.632661 19 H 2.829357 2.789216 3.326868 2.346938 3.524714 20 H 2.829327 3.326982 2.789233 2.346843 4.334816 21 H 4.284750 3.767193 2.719996 4.366278 4.480833 22 H 4.431520 4.284796 3.896832 3.932665 5.091519 23 H 4.431540 3.897151 4.284807 3.932604 4.447810 6 7 8 9 10 6 H 0.000000 7 H 3.850923 0.000000 8 O 2.082103 2.072036 0.000000 9 O 3.241641 2.072033 2.295701 0.000000 10 C 2.897625 5.723284 3.987366 4.373901 0.000000 11 C 3.490332 5.723383 4.373985 3.987474 1.407789 12 C 3.706335 4.878809 3.929785 3.029398 2.400995 13 C 4.061418 4.503925 3.615898 3.081762 2.920538 14 C 3.507776 4.503832 3.081702 3.615761 2.517068 15 C 2.528889 4.878351 3.028931 3.929336 1.386549 16 H 3.171657 6.499617 4.656157 5.233848 1.088300 17 H 4.092987 6.499778 5.233973 4.656331 2.165154 18 H 4.481210 5.194784 4.623746 3.186413 3.386221 19 H 4.334860 3.805417 3.421735 2.504624 3.843238 20 H 3.525063 3.805409 2.504745 3.421686 3.382035 21 H 2.632481 5.194282 3.185890 4.623311 2.140721 22 H 4.447835 5.471189 4.070592 4.670455 2.989450 23 H 5.091836 5.471182 4.670524 4.070656 3.486282 11 12 13 14 15 11 C 0.000000 12 C 1.386505 0.000000 13 C 2.517096 1.515129 0.000000 14 C 2.920459 2.558966 1.558194 0.000000 15 C 2.400966 2.729279 2.559005 1.515159 0.000000 16 H 2.165159 3.379504 4.007824 3.490627 2.151480 17 H 1.088304 2.151420 3.490646 4.007748 3.379480 18 H 2.140708 1.089076 2.214529 3.538823 3.812020 19 H 3.381970 2.145201 1.095527 2.211095 3.326042 20 H 3.843277 3.326176 2.211083 1.095520 2.145220 21 H 3.386202 3.812057 3.538838 2.214516 1.089078 22 H 3.485975 3.278477 2.183239 1.098876 2.124945 23 H 2.989725 2.124952 1.098882 2.183236 3.278720 16 17 18 19 20 16 H 0.000000 17 H 2.488654 0.000000 18 H 4.273569 2.468663 0.000000 19 H 4.924683 4.284975 2.487134 0.000000 20 H 4.285047 4.924735 4.214498 2.367320 0.000000 21 H 2.468712 4.273564 4.889772 4.214376 2.487130 22 H 3.845562 4.524618 4.218208 2.909591 1.748745 23 H 4.524943 3.845843 2.574032 1.748738 2.909402 21 22 23 21 H 0.000000 22 H 2.573947 0.000000 23 H 4.218356 2.284049 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403127 0.000213 0.418877 2 6 0 0.758534 0.694335 -0.972031 3 6 0 0.758450 -0.694856 -0.971554 4 1 0 2.198152 0.000529 1.498237 5 1 0 0.506199 1.344114 -1.793394 6 1 0 0.506538 -1.344994 -1.792785 7 1 0 3.486718 0.000240 0.241541 8 8 0 1.815570 -1.147827 -0.185702 9 8 0 1.815443 1.147875 -0.186356 10 6 0 -2.110096 -0.704255 -0.725588 11 6 0 -2.110288 0.703535 -0.725935 12 6 0 -1.194577 1.364649 0.078302 13 6 0 -0.790899 0.779502 1.416310 14 6 0 -0.790753 -0.778692 1.416706 15 6 0 -1.193985 -1.364630 0.078876 16 1 0 -2.650038 -1.244957 -1.500507 17 1 0 -2.650384 1.243697 -1.501129 18 1 0 -1.089858 2.444874 -0.012429 19 1 0 0.182983 1.184238 1.712826 20 1 0 0.183128 -1.183082 1.713676 21 1 0 -1.089089 -2.444898 -0.011172 22 1 0 -1.504762 -1.141500 2.169096 23 1 0 -1.504767 1.142549 2.168727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100633 1.0129584 0.9488552 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5604469886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000231 0.000344 -0.000053 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.488668680 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0093 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 0.000095711 -0.000000812 -0.000003250 2 6 0.000037894 -0.000129676 -0.000027661 3 6 0.000069698 0.000132084 -0.000040978 4 1 -0.000016760 0.000000775 0.000010543 5 1 -0.000019849 0.000018000 0.000028645 6 1 -0.000026289 -0.000017646 0.000034823 7 1 -0.000003144 -0.000001266 -0.000014830 8 8 -0.000016767 -0.000070645 -0.000018903 9 8 -0.000007387 0.000069377 -0.000021534 10 6 0.000042081 -0.000054713 0.000007362 11 6 0.000023680 0.000050733 0.000002212 12 6 -0.000092882 -0.000006888 0.000020524 13 6 0.000005621 0.000001115 -0.000032891 14 6 0.000007202 -0.000003426 -0.000038877 15 6 -0.000114768 0.000013525 0.000025625 16 1 -0.000004690 -0.000004792 0.000007852 17 1 -0.000005176 0.000004086 0.000008467 18 1 0.000025543 -0.000005312 -0.000012460 19 1 -0.000004270 -0.000010662 0.000045889 20 1 -0.000002357 0.000010015 0.000048019 21 1 0.000031122 0.000006337 -0.000015765 22 1 -0.000012615 -0.000000421 -0.000006177 23 1 -0.000011600 0.000000211 -0.000006636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132084 RMS 0.000039674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049773 RMS 0.000012949 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00054 0.00104 0.00209 0.00369 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04104 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09330 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15478 0.16191 Eigenvalues --- 0.16906 0.18892 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30384 Eigenvalues --- 0.30981 0.32063 0.33287 0.33983 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38924 Eigenvalues --- 0.40696 0.40975 0.43192 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56975 -0.56355 -0.17035 0.16812 0.14704 D35 R5 D15 D19 D61 1 -0.14483 0.13202 -0.11925 0.11630 -0.10562 RFO step: Lambda0=2.253049592D-07 Lambda=-1.07576808D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131468 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00005 0.00000 0.00000 0.00000 2.07615 R2 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R3 2.69161 0.00003 0.00000 0.00046 0.00046 2.69207 R4 2.69165 0.00003 0.00000 0.00021 0.00021 2.69186 R5 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R6 2.03576 -0.00001 0.00000 0.00006 0.00006 2.03582 R7 2.63211 0.00002 0.00000 0.00043 0.00043 2.63254 R8 4.37795 0.00004 0.00000 -0.00511 -0.00512 4.37284 R9 2.03579 -0.00001 0.00000 -0.00011 -0.00011 2.03568 R10 2.63225 0.00002 0.00000 -0.00033 -0.00033 2.63192 R11 4.37667 0.00005 0.00000 0.00189 0.00189 4.37855 R12 4.43507 0.00002 0.00000 0.00938 0.00939 4.44446 R13 4.43489 0.00001 0.00000 0.00911 0.00911 4.44400 R14 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R15 2.62020 -0.00005 0.00000 -0.00005 -0.00005 2.62015 R16 2.05659 0.00000 0.00000 0.00002 0.00002 2.05660 R17 2.62012 -0.00003 0.00000 0.00039 0.00039 2.62051 R18 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R19 2.86318 -0.00001 0.00000 0.00010 0.00010 2.86328 R20 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R21 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R22 2.07025 0.00002 0.00000 -0.00001 -0.00001 2.07024 R23 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 R24 2.86324 -0.00001 0.00000 -0.00021 -0.00021 2.86302 R25 2.07023 0.00002 0.00000 0.00007 0.00007 2.07030 R26 2.07657 0.00000 0.00000 0.00005 0.00005 2.07663 R27 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 A1 1.92068 0.00002 0.00000 0.00021 0.00021 1.92089 A2 1.91801 -0.00001 0.00000 -0.00021 -0.00021 1.91780 A3 1.91797 -0.00001 0.00000 0.00002 0.00002 1.91800 A4 1.91619 0.00000 0.00000 -0.00011 -0.00011 1.91607 A5 1.91615 0.00000 0.00000 0.00007 0.00007 1.91623 A6 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A7 2.21857 0.00001 0.00000 -0.00062 -0.00062 2.21796 A8 1.90231 0.00002 0.00000 -0.00028 -0.00028 1.90202 A9 1.86412 0.00000 0.00000 0.00084 0.00084 1.86495 A10 1.99480 -0.00002 0.00000 -0.00057 -0.00057 1.99423 A11 1.54447 -0.00002 0.00000 0.00063 0.00064 1.54511 A12 1.86478 0.00000 0.00000 0.00093 0.00093 1.86571 A13 2.21836 0.00001 0.00000 0.00056 0.00056 2.21892 A14 1.90217 0.00002 0.00000 0.00048 0.00048 1.90265 A15 1.86439 0.00000 0.00000 -0.00072 -0.00072 1.86367 A16 1.99466 -0.00002 0.00000 0.00019 0.00019 1.99485 A17 1.54489 -0.00002 0.00000 -0.00166 -0.00166 1.54323 A18 1.86487 0.00000 0.00000 0.00050 0.00050 1.86537 A19 1.82365 0.00001 0.00000 -0.00014 -0.00014 1.82351 A20 1.82372 0.00001 0.00000 -0.00048 -0.00048 1.82323 A21 1.05726 -0.00001 0.00000 -0.00260 -0.00260 1.05466 A22 1.86547 -0.00001 0.00000 -0.00005 -0.00005 1.86541 A23 1.86544 -0.00001 0.00000 0.00009 0.00009 1.86553 A24 2.06747 0.00000 0.00000 0.00015 0.00015 2.06762 A25 2.09046 0.00000 0.00000 0.00005 0.00005 2.09051 A26 2.09936 0.00000 0.00000 -0.00007 -0.00007 2.09929 A27 2.06757 -0.00001 0.00000 -0.00037 -0.00037 2.06719 A28 2.09045 0.00001 0.00000 0.00012 0.00012 2.09057 A29 2.09933 0.00000 0.00000 0.00016 0.00016 2.09948 A30 1.72728 0.00000 0.00000 0.00065 0.00065 1.72794 A31 1.63485 0.00000 0.00000 0.00167 0.00167 1.63653 A32 1.73975 -0.00001 0.00000 -0.00045 -0.00045 1.73930 A33 2.09908 0.00000 0.00000 -0.00071 -0.00071 2.09837 A34 2.08074 0.00000 0.00000 0.00001 0.00001 2.08075 A35 2.01642 0.00000 0.00000 -0.00014 -0.00014 2.01628 A36 1.96758 0.00000 0.00000 -0.00001 -0.00001 1.96757 A37 1.91048 0.00001 0.00000 0.00064 0.00065 1.91113 A38 1.87968 -0.00001 0.00000 -0.00039 -0.00039 1.87928 A39 1.94904 -0.00001 0.00000 -0.00018 -0.00018 1.94886 A40 1.90738 0.00000 0.00000 -0.00008 -0.00008 1.90730 A41 1.84431 0.00000 0.00000 0.00000 0.00001 1.84432 A42 1.96759 0.00000 0.00000 -0.00010 -0.00010 1.96749 A43 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A44 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A45 1.91047 0.00001 0.00000 0.00064 0.00064 1.91111 A46 1.87964 -0.00001 0.00000 -0.00013 -0.00013 1.87951 A47 1.84434 0.00000 0.00000 -0.00016 -0.00016 1.84418 A48 1.72755 0.00000 0.00000 -0.00076 -0.00076 1.72678 A49 1.63512 0.00000 0.00000 0.00014 0.00014 1.63527 A50 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A51 2.09895 0.00000 0.00000 0.00003 0.00003 2.09899 A52 2.08069 0.00000 0.00000 0.00027 0.00027 2.08096 A53 2.01635 0.00000 0.00000 0.00020 0.00020 2.01655 A54 2.15582 0.00001 0.00000 -0.00012 -0.00012 2.15569 A55 2.15582 0.00001 0.00000 0.00033 0.00033 2.15615 D1 2.59361 0.00000 0.00000 0.00157 0.00157 2.59518 D2 -2.59371 0.00000 0.00000 -0.00125 -0.00125 -2.59496 D3 -1.57740 0.00001 0.00000 0.00142 0.00142 -1.57597 D4 -0.48154 0.00001 0.00000 -0.00139 -0.00139 -0.48293 D5 0.48150 -0.00001 0.00000 0.00133 0.00133 0.48283 D6 1.57736 -0.00001 0.00000 -0.00149 -0.00149 1.57587 D7 1.92698 -0.00002 0.00000 0.00151 0.00151 1.92849 D8 -2.24133 0.00001 0.00000 0.00156 0.00156 -2.23977 D9 -0.15878 0.00001 0.00000 0.00160 0.00160 -0.15719 D10 -1.92712 0.00002 0.00000 -0.00076 -0.00076 -1.92788 D11 2.24123 0.00000 0.00000 -0.00107 -0.00107 2.24015 D12 0.15866 0.00000 0.00000 -0.00099 -0.00099 0.15767 D13 0.00067 0.00000 0.00000 -0.00377 -0.00377 -0.00311 D14 2.50813 0.00001 0.00000 -0.00166 -0.00166 2.50647 D15 -1.76612 0.00002 0.00000 -0.00121 -0.00121 -1.76733 D16 -2.50767 -0.00002 0.00000 -0.00112 -0.00113 -2.50879 D17 -0.00020 0.00000 0.00000 0.00099 0.00099 0.00079 D18 2.00873 0.00001 0.00000 0.00144 0.00144 2.01017 D19 1.76677 -0.00002 0.00000 -0.00251 -0.00251 1.76426 D20 -2.00895 0.00000 0.00000 -0.00039 -0.00039 -2.00934 D21 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D22 -0.09897 0.00000 0.00000 0.00001 0.00001 -0.09896 D23 -2.69635 -0.00002 0.00000 0.00232 0.00232 -2.69403 D24 1.90935 0.00001 0.00000 0.00133 0.00133 1.91069 D25 -0.98635 0.00000 0.00000 -0.00026 -0.00026 -0.98661 D26 1.13301 0.00000 0.00000 -0.00050 -0.00050 1.13251 D27 -3.11364 0.00000 0.00000 -0.00034 -0.00034 -3.11398 D28 1.25652 0.00000 0.00000 -0.00051 -0.00051 1.25601 D29 -2.90731 0.00000 0.00000 -0.00075 -0.00075 -2.90806 D30 -0.87078 0.00001 0.00000 -0.00059 -0.00059 -0.87137 D31 -3.02019 -0.00002 0.00000 -0.00080 -0.00080 -3.02099 D32 -0.90083 -0.00002 0.00000 -0.00104 -0.00104 -0.90187 D33 1.13570 -0.00002 0.00000 -0.00088 -0.00088 1.13482 D34 0.09929 0.00000 0.00000 -0.00160 -0.00160 0.09770 D35 2.69590 0.00002 0.00000 0.00036 0.00036 2.69625 D36 -1.90933 -0.00001 0.00000 -0.00125 -0.00125 -1.91058 D37 0.98641 0.00000 0.00000 0.00000 0.00000 0.98641 D38 -1.13292 0.00000 0.00000 0.00006 0.00007 -1.13286 D39 3.11373 0.00000 0.00000 -0.00009 -0.00009 3.11364 D40 -1.25644 0.00000 0.00000 0.00016 0.00016 -1.25628 D41 2.90742 -0.00001 0.00000 0.00022 0.00022 2.90765 D42 0.87089 -0.00001 0.00000 0.00007 0.00007 0.87096 D43 3.02027 0.00002 0.00000 0.00044 0.00044 3.02071 D44 0.90094 0.00002 0.00000 0.00051 0.00051 0.90145 D45 -1.13559 0.00002 0.00000 0.00035 0.00035 -1.13524 D46 1.27110 -0.00001 0.00000 -0.00520 -0.00520 1.26590 D47 -0.45127 -0.00001 0.00000 -0.00426 -0.00426 -0.45553 D48 -1.27079 0.00001 0.00000 0.00351 0.00351 -1.26729 D49 0.45147 0.00001 0.00000 0.00315 0.00315 0.45462 D50 -0.00018 0.00000 0.00000 0.00095 0.00095 0.00077 D51 2.89989 0.00000 0.00000 0.00054 0.00054 2.90043 D52 -2.90006 0.00000 0.00000 0.00041 0.00041 -2.89966 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.13881 0.00000 0.00000 0.00015 0.00015 -1.13866 D55 0.60034 0.00000 0.00000 -0.00015 -0.00015 0.60019 D56 -2.99698 0.00001 0.00000 0.00115 0.00115 -2.99583 D57 1.75980 0.00000 0.00000 0.00071 0.00071 1.76051 D58 -2.78424 0.00000 0.00000 0.00041 0.00041 -2.78382 D59 -0.09837 0.00001 0.00000 0.00171 0.00171 -0.09666 D60 1.13875 0.00000 0.00000 0.00018 0.00018 1.13893 D61 -0.59995 0.00000 0.00000 -0.00202 -0.00202 -0.60197 D62 2.99677 -0.00001 0.00000 0.00006 0.00006 2.99683 D63 -1.76005 0.00000 0.00000 0.00060 0.00060 -1.75945 D64 2.78444 0.00000 0.00000 -0.00161 -0.00161 2.78283 D65 0.09797 -0.00001 0.00000 0.00047 0.00047 0.09845 D66 -1.22261 0.00000 0.00000 0.00075 0.00075 -1.22186 D67 0.95802 0.00000 0.00000 0.00100 0.00100 0.95902 D68 2.95509 0.00000 0.00000 0.00113 0.00113 2.95621 D69 0.56821 0.00000 0.00000 0.00240 0.00240 0.57061 D70 2.74884 0.00000 0.00000 0.00265 0.00265 2.75149 D71 -1.53727 0.00000 0.00000 0.00277 0.00277 -1.53450 D72 -3.01253 0.00001 0.00000 0.00043 0.00044 -3.01210 D73 -0.83190 0.00001 0.00000 0.00068 0.00068 -0.83122 D74 1.16517 0.00001 0.00000 0.00081 0.00081 1.16598 D75 0.00025 0.00000 0.00000 -0.00161 -0.00161 -0.00136 D76 2.15970 0.00001 0.00000 -0.00094 -0.00094 2.15875 D77 -2.08927 0.00001 0.00000 -0.00130 -0.00130 -2.09056 D78 -2.15919 -0.00001 0.00000 -0.00232 -0.00232 -2.16151 D79 0.00025 0.00000 0.00000 -0.00165 -0.00165 -0.00140 D80 2.03447 0.00000 0.00000 -0.00200 -0.00201 2.03247 D81 2.08981 -0.00001 0.00000 -0.00217 -0.00217 2.08764 D82 -2.03393 0.00000 0.00000 -0.00150 -0.00150 -2.03543 D83 0.00029 0.00000 0.00000 -0.00185 -0.00185 -0.00157 D84 -1.77424 0.00001 0.00000 0.00461 0.00461 -1.76962 D85 0.41710 0.00001 0.00000 0.00495 0.00495 0.42205 D86 2.48922 0.00001 0.00000 0.00476 0.00476 2.49398 D87 1.22257 0.00000 0.00000 -0.00020 -0.00020 1.22236 D88 -0.56870 0.00000 0.00000 0.00060 0.00060 -0.56810 D89 3.01261 -0.00001 0.00000 -0.00067 -0.00067 3.01194 D90 -0.95806 0.00000 0.00000 -0.00045 -0.00044 -0.95850 D91 -2.74933 0.00000 0.00000 0.00036 0.00036 -2.74897 D92 0.83199 -0.00001 0.00000 -0.00091 -0.00091 0.83108 D93 -2.95513 0.00000 0.00000 -0.00051 -0.00051 -2.95565 D94 1.53678 0.00000 0.00000 0.00029 0.00029 1.53707 D95 -1.16509 -0.00001 0.00000 -0.00098 -0.00098 -1.16607 D96 -0.41753 -0.00001 0.00000 -0.00245 -0.00245 -0.41997 D97 1.77382 -0.00001 0.00000 -0.00220 -0.00220 1.77162 D98 -2.48968 -0.00001 0.00000 -0.00212 -0.00212 -2.49180 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007096 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-4.252302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765702 -0.781942 -0.024392 2 6 0 -2.458141 -0.086528 -1.356581 3 6 0 -2.457486 -1.475740 -1.357793 4 1 0 -0.932370 -0.782753 1.061545 5 1 0 -2.737184 0.563584 -2.169036 6 1 0 -2.738217 -2.125481 -2.169865 7 1 0 0.310892 -0.781882 -0.240168 8 8 0 -1.374524 -1.929632 -0.608835 9 8 0 -1.374528 0.366366 -0.607351 10 6 0 -5.316285 -1.485039 -1.016551 11 6 0 -5.315740 -0.077280 -1.016035 12 6 0 -4.372753 0.582507 -0.242454 13 6 0 -3.927257 -0.003661 1.081825 14 6 0 -3.927387 -1.561818 1.081116 15 6 0 -4.374750 -2.146552 -0.243013 16 1 0 -5.882014 -2.025027 -1.773372 17 1 0 -5.881021 0.463753 -1.772418 18 1 0 -4.270294 1.662734 -0.335702 19 1 0 -2.944573 0.400518 1.348545 20 1 0 -2.944385 -1.966458 1.346099 21 1 0 -4.272598 -3.226664 -0.337788 22 1 0 -4.616476 -1.924920 1.856298 23 1 0 -4.617475 0.358881 1.856228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263333 0.000000 3 C 2.263061 1.389213 0.000000 4 H 1.098653 2.942794 2.942686 0.000000 5 H 3.208844 1.077309 2.212508 3.937845 0.000000 6 H 3.209200 2.212963 1.077234 3.937767 2.689066 7 H 1.098005 3.065524 3.065035 1.800044 3.849880 8 O 1.424580 2.265034 1.392753 2.073885 3.241480 9 O 1.424473 1.393081 2.264799 2.073931 2.081966 10 C 4.710258 3.200069 2.879109 4.902081 3.489533 11 C 4.709856 2.877834 3.200329 4.901832 2.896389 12 C 3.862653 2.314007 3.024667 3.924357 2.527284 13 C 3.438730 2.847981 3.206085 3.094631 3.508011 14 C 3.438983 3.205859 2.848912 3.094746 4.061700 15 C 3.864606 3.026074 2.317030 3.925786 3.706214 16 H 5.548048 3.956564 3.493110 5.837719 4.092360 17 H 5.547417 3.491682 3.956532 5.837317 3.170329 18 H 4.284334 2.717721 3.765762 4.367429 2.630527 19 H 2.833840 2.791332 3.328944 2.351906 3.527461 20 H 2.833369 3.327920 2.790862 2.351666 4.335922 21 H 4.286397 3.767048 2.720437 4.368976 4.480730 22 H 4.435296 4.284937 3.897869 3.938123 5.091925 23 H 4.435579 3.896569 4.285011 3.938888 4.447487 6 7 8 9 10 6 H 0.000000 7 H 3.850461 0.000000 8 O 2.082025 2.072166 0.000000 9 O 3.241974 2.072182 2.295998 0.000000 10 C 2.895986 5.723839 3.987653 4.374082 0.000000 11 C 3.488563 5.723410 4.373808 3.987103 1.407759 12 C 3.704028 4.878329 3.928670 3.028072 2.400880 13 C 4.060717 4.507239 3.617200 3.083288 2.920114 14 C 3.507238 4.507450 3.083558 3.617445 2.516971 15 C 2.528131 4.880325 3.030220 3.930500 1.386524 16 H 3.170293 6.499862 4.656470 5.234099 1.088308 17 H 4.091371 6.499168 5.233615 4.655679 2.165190 18 H 4.479061 5.193509 4.622248 3.184309 3.386167 19 H 4.336181 3.810529 3.424323 2.508334 3.843699 20 H 3.525591 3.810026 2.507506 3.423812 3.382276 21 H 2.631242 5.195659 3.186627 4.623996 2.140855 22 H 4.447253 5.475460 4.072732 4.672235 2.989396 23 H 5.090490 5.475857 4.672318 4.072589 3.484427 11 12 13 14 15 11 C 0.000000 12 C 1.386713 0.000000 13 C 2.516808 1.515181 0.000000 14 C 2.920517 2.558968 1.558157 0.000000 15 C 2.401023 2.729059 2.558794 1.515046 0.000000 16 H 2.165166 3.379469 4.007387 3.490449 2.151421 17 H 1.088290 2.151690 3.490326 4.007778 3.379589 18 H 2.140902 1.089075 2.214482 3.538742 3.811845 19 H 3.382597 2.145715 1.095522 2.210929 3.326564 20 H 3.843435 3.325802 2.210984 1.095556 2.145613 21 H 3.386264 3.811680 3.538687 2.214536 1.089064 22 H 3.486121 3.278925 2.183133 1.098905 2.124772 23 H 2.987926 2.124702 1.098880 2.183141 3.277639 16 17 18 19 20 16 H 0.000000 17 H 2.488780 0.000000 18 H 4.273654 2.469039 0.000000 19 H 4.925261 4.285690 2.487451 0.000000 20 H 4.285347 4.924927 4.213968 2.366978 0.000000 21 H 2.468816 4.273682 4.889399 4.214714 2.487518 22 H 3.845271 4.524645 4.218527 2.908734 1.748689 23 H 4.522839 3.843777 2.573931 1.748735 2.909753 21 22 23 21 H 0.000000 22 H 2.574257 0.000000 23 H 4.217674 2.283802 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404577 -0.000828 0.418461 2 6 0 0.758314 0.695644 -0.969854 3 6 0 0.758755 -0.693568 -0.971800 4 1 0 2.201259 -0.002188 1.498136 5 1 0 0.507041 1.346249 -1.790932 6 1 0 0.505545 -1.342816 -1.793259 7 1 0 3.487857 -0.000868 0.239238 8 8 0 1.815670 -1.148080 -0.186873 9 8 0 1.816037 1.147916 -0.184141 10 6 0 -2.109956 -0.702475 -0.727493 11 6 0 -2.109170 0.705284 -0.726193 12 6 0 -1.192779 1.364465 0.079213 13 6 0 -0.792456 0.777495 1.417489 14 6 0 -0.792847 -0.780661 1.415928 15 6 0 -1.195256 -1.364593 0.077102 16 1 0 -2.649850 -1.241942 -1.503317 17 1 0 -2.648435 1.246837 -1.500976 18 1 0 -1.087025 2.444721 -0.009927 19 1 0 0.180714 1.181333 1.717528 20 1 0 0.180552 -1.185641 1.713801 21 1 0 -1.090153 -2.444674 -0.014750 22 1 0 -1.507838 -1.144042 2.167151 23 1 0 -1.508416 1.139760 2.168290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100591 1.0126717 0.9486052 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5195431351 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000687 0.000195 0.000161 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.488668844 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0093 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 -0.000044598 0.000004477 -0.000039395 2 6 0.000069683 0.000022566 -0.000010540 3 6 -0.000070503 -0.000032697 0.000037230 4 1 -0.000012467 0.000000178 -0.000000634 5 1 -0.000014947 0.000002934 0.000014131 6 1 0.000018805 -0.000003186 -0.000015351 7 1 -0.000000898 0.000005134 -0.000004027 8 8 0.000028385 0.000054491 0.000011159 9 8 -0.000001450 -0.000049322 0.000021658 10 6 -0.000040889 0.000017156 -0.000013591 11 6 0.000038027 -0.000004783 0.000005485 12 6 -0.000038172 -0.000021329 0.000012353 13 6 -0.000005300 0.000009240 -0.000003538 14 6 -0.000007775 -0.000002217 0.000027040 15 6 0.000057804 -0.000003957 -0.000012461 16 1 -0.000001466 0.000002179 0.000000854 17 1 0.000001752 0.000000530 -0.000002750 18 1 0.000011355 -0.000002254 -0.000012481 19 1 0.000017448 0.000006705 -0.000006110 20 1 0.000003391 -0.000005025 -0.000014852 21 1 -0.000015122 -0.000002638 0.000003395 22 1 0.000004501 0.000002754 -0.000000295 23 1 0.000002437 -0.000000934 0.000002722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070503 RMS 0.000022806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047856 RMS 0.000007749 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03921 0.00065 0.00120 0.00212 0.00370 Eigenvalues --- 0.00511 0.01368 0.01411 0.01474 0.01492 Eigenvalues --- 0.01795 0.01979 0.02292 0.02353 0.02512 Eigenvalues --- 0.02901 0.03109 0.03312 0.03322 0.03727 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05466 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11770 0.12151 0.12714 0.15480 0.16200 Eigenvalues --- 0.16907 0.18893 0.23010 0.23906 0.25519 Eigenvalues --- 0.26021 0.27565 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33287 0.33982 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38924 Eigenvalues --- 0.40701 0.40974 0.43193 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.57015 -0.55989 -0.17325 0.16988 0.14987 D35 R5 D15 D19 D61 1 -0.14650 0.13145 -0.11808 0.11385 -0.10713 RFO step: Lambda0=8.437529904D-09 Lambda=-4.66432478D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078081 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 R2 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R3 2.69207 -0.00004 0.00000 -0.00030 -0.00030 2.69176 R4 2.69186 -0.00005 0.00000 0.00009 0.00009 2.69195 R5 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R6 2.03582 -0.00001 0.00000 -0.00015 -0.00015 2.03567 R7 2.63254 -0.00002 0.00000 -0.00065 -0.00065 2.63189 R8 4.37284 -0.00001 0.00000 0.00561 0.00561 4.37845 R9 2.03568 0.00001 0.00000 0.00014 0.00014 2.03582 R10 2.63192 -0.00001 0.00000 0.00059 0.00059 2.63251 R11 4.37855 -0.00002 0.00000 -0.00555 -0.00555 4.37300 R12 4.44446 -0.00001 0.00000 0.00127 0.00127 4.44572 R13 4.44400 0.00000 0.00000 0.00143 0.00143 4.44543 R14 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R15 2.62015 0.00003 0.00000 0.00035 0.00035 2.62050 R16 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R17 2.62051 -0.00002 0.00000 -0.00037 -0.00037 2.62013 R18 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R19 2.86328 -0.00001 0.00000 -0.00026 -0.00026 2.86302 R20 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R21 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R22 2.07024 0.00000 0.00000 0.00009 0.00009 2.07032 R23 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R24 2.86302 0.00001 0.00000 0.00026 0.00025 2.86328 R25 2.07030 0.00000 0.00000 -0.00005 -0.00005 2.07025 R26 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R27 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 A1 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A2 1.91780 0.00000 0.00000 0.00018 0.00018 1.91798 A3 1.91800 0.00000 0.00000 -0.00021 -0.00021 1.91778 A4 1.91607 0.00000 0.00000 0.00015 0.00015 1.91623 A5 1.91623 0.00000 0.00000 -0.00015 -0.00015 1.91607 A6 1.87432 0.00001 0.00000 0.00004 0.00004 1.87437 A7 2.21796 0.00000 0.00000 0.00103 0.00102 2.21898 A8 1.90202 0.00000 0.00000 0.00061 0.00061 1.90264 A9 1.86495 -0.00001 0.00000 -0.00128 -0.00128 1.86368 A10 1.99423 0.00000 0.00000 0.00063 0.00062 1.99485 A11 1.54511 -0.00001 0.00000 -0.00198 -0.00198 1.54313 A12 1.86571 0.00000 0.00000 -0.00034 -0.00034 1.86537 A13 2.21892 0.00000 0.00000 -0.00088 -0.00088 2.21804 A14 1.90265 -0.00002 0.00000 -0.00065 -0.00065 1.90200 A15 1.86367 0.00000 0.00000 0.00127 0.00126 1.86493 A16 1.99485 0.00001 0.00000 -0.00061 -0.00061 1.99424 A17 1.54323 0.00000 0.00000 0.00180 0.00181 1.54503 A18 1.86537 0.00001 0.00000 0.00034 0.00034 1.86572 A19 1.82351 0.00000 0.00000 -0.00054 -0.00054 1.82298 A20 1.82323 0.00000 0.00000 -0.00007 -0.00007 1.82316 A21 1.05466 0.00001 0.00000 -0.00034 -0.00034 1.05433 A22 1.86541 0.00001 0.00000 0.00016 0.00016 1.86557 A23 1.86553 0.00000 0.00000 -0.00008 -0.00008 1.86545 A24 2.06762 -0.00001 0.00000 -0.00043 -0.00043 2.06719 A25 2.09051 0.00001 0.00000 0.00007 0.00007 2.09057 A26 2.09929 0.00001 0.00000 0.00018 0.00018 2.09948 A27 2.06719 0.00001 0.00000 0.00042 0.00042 2.06761 A28 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A29 2.09948 -0.00001 0.00000 -0.00018 -0.00018 2.09930 A30 1.72794 0.00000 0.00000 -0.00117 -0.00117 1.72677 A31 1.63653 0.00000 0.00000 -0.00118 -0.00118 1.63535 A32 1.73930 -0.00001 0.00000 -0.00018 -0.00018 1.73912 A33 2.09837 0.00001 0.00000 0.00062 0.00062 2.09899 A34 2.08075 0.00000 0.00000 0.00020 0.00020 2.08095 A35 2.01628 0.00000 0.00000 0.00030 0.00030 2.01658 A36 1.96757 0.00000 0.00000 -0.00008 -0.00008 1.96749 A37 1.91113 0.00000 0.00000 0.00004 0.00004 1.91116 A38 1.87928 0.00000 0.00000 0.00020 0.00020 1.87948 A39 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A40 1.90730 0.00000 0.00000 -0.00005 -0.00005 1.90725 A41 1.84432 0.00000 0.00000 -0.00014 -0.00014 1.84417 A42 1.96749 0.00000 0.00000 0.00005 0.00005 1.96755 A43 1.94890 0.00000 0.00000 -0.00003 -0.00003 1.94888 A44 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A45 1.91111 -0.00001 0.00000 0.00000 0.00000 1.91111 A46 1.87951 0.00000 0.00000 -0.00019 -0.00019 1.87932 A47 1.84418 0.00000 0.00000 0.00013 0.00013 1.84431 A48 1.72678 0.00000 0.00000 0.00109 0.00109 1.72787 A49 1.63527 0.00000 0.00000 0.00121 0.00121 1.63647 A50 1.73924 0.00001 0.00000 0.00004 0.00004 1.73928 A51 2.09899 0.00000 0.00000 -0.00054 -0.00054 2.09844 A52 2.08096 0.00000 0.00000 -0.00024 -0.00024 2.08072 A53 2.01655 0.00000 0.00000 -0.00025 -0.00025 2.01630 A54 2.15569 -0.00001 0.00000 0.00039 0.00039 2.15608 A55 2.15615 -0.00001 0.00000 -0.00019 -0.00019 2.15596 D1 2.59518 -0.00001 0.00000 -0.00002 -0.00002 2.59516 D2 -2.59496 0.00000 0.00000 -0.00047 -0.00047 -2.59543 D3 -1.57597 -0.00001 0.00000 0.00028 0.00028 -1.57569 D4 -0.48293 0.00000 0.00000 -0.00017 -0.00017 -0.48310 D5 0.48283 0.00000 0.00000 0.00031 0.00031 0.48314 D6 1.57587 0.00000 0.00000 -0.00014 -0.00014 1.57574 D7 1.92849 0.00000 0.00000 -0.00013 -0.00013 1.92836 D8 -2.23977 0.00000 0.00000 0.00007 0.00007 -2.23969 D9 -0.15719 0.00000 0.00000 0.00000 0.00000 -0.15719 D10 -1.92788 -0.00001 0.00000 -0.00110 -0.00110 -1.92898 D11 2.24015 0.00000 0.00000 -0.00086 -0.00086 2.23929 D12 0.15767 0.00000 0.00000 -0.00098 -0.00098 0.15669 D13 -0.00311 0.00002 0.00000 0.00619 0.00619 0.00308 D14 2.50647 0.00000 0.00000 0.00239 0.00239 2.50887 D15 -1.76733 0.00001 0.00000 0.00313 0.00313 -1.76420 D16 -2.50879 0.00001 0.00000 0.00220 0.00220 -2.50659 D17 0.00079 -0.00001 0.00000 -0.00160 -0.00160 -0.00081 D18 2.01017 0.00000 0.00000 -0.00086 -0.00086 2.00931 D19 1.76426 0.00001 0.00000 0.00296 0.00296 1.76722 D20 -2.00934 -0.00001 0.00000 -0.00084 -0.00084 -2.01018 D21 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00006 D22 -0.09896 0.00001 0.00000 0.00158 0.00158 -0.09738 D23 -2.69403 0.00000 0.00000 -0.00200 -0.00200 -2.69604 D24 1.91069 0.00000 0.00000 0.00022 0.00022 1.91090 D25 -0.98661 0.00000 0.00000 0.00019 0.00019 -0.98642 D26 1.13251 0.00001 0.00000 0.00036 0.00036 1.13287 D27 -3.11398 0.00000 0.00000 0.00038 0.00038 -3.11360 D28 1.25601 0.00000 0.00000 0.00029 0.00029 1.25630 D29 -2.90806 0.00001 0.00000 0.00047 0.00047 -2.90760 D30 -0.87137 0.00000 0.00000 0.00048 0.00048 -0.87089 D31 -3.02099 0.00000 0.00000 0.00027 0.00027 -3.02072 D32 -0.90187 0.00001 0.00000 0.00045 0.00045 -0.90143 D33 1.13482 0.00000 0.00000 0.00046 0.00046 1.13529 D34 0.09770 0.00001 0.00000 0.00097 0.00097 0.09867 D35 2.69625 -0.00001 0.00000 -0.00240 -0.00240 2.69385 D36 -1.91058 0.00000 0.00000 -0.00037 -0.00037 -1.91095 D37 0.98641 0.00000 0.00000 0.00024 0.00024 0.98665 D38 -1.13286 0.00000 0.00000 0.00034 0.00034 -1.13252 D39 3.11364 0.00000 0.00000 0.00032 0.00032 3.11397 D40 -1.25628 0.00000 0.00000 0.00026 0.00026 -1.25601 D41 2.90765 0.00000 0.00000 0.00036 0.00036 2.90801 D42 0.87096 0.00000 0.00000 0.00035 0.00035 0.87130 D43 3.02071 -0.00001 0.00000 0.00028 0.00028 3.02099 D44 0.90145 -0.00001 0.00000 0.00038 0.00038 0.90183 D45 -1.13524 -0.00001 0.00000 0.00037 0.00037 -1.13487 D46 1.26590 0.00000 0.00000 0.00082 0.00082 1.26671 D47 -0.45553 0.00000 0.00000 0.00067 0.00067 -0.45486 D48 -1.26729 0.00000 0.00000 0.00165 0.00165 -1.26563 D49 0.45462 0.00000 0.00000 0.00101 0.00101 0.45563 D50 0.00077 -0.00001 0.00000 -0.00157 -0.00157 -0.00081 D51 2.90043 0.00000 0.00000 -0.00083 -0.00083 2.89960 D52 -2.89966 0.00000 0.00000 -0.00079 -0.00079 -2.90045 D53 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D54 -1.13866 0.00000 0.00000 -0.00025 -0.00025 -1.13891 D55 0.60019 0.00000 0.00000 0.00172 0.00172 0.60191 D56 -2.99583 0.00000 0.00000 -0.00090 -0.00090 -2.99673 D57 1.76051 0.00000 0.00000 -0.00105 -0.00105 1.75946 D58 -2.78382 0.00000 0.00000 0.00091 0.00091 -2.78291 D59 -0.09666 -0.00001 0.00000 -0.00170 -0.00170 -0.09836 D60 1.13893 0.00001 0.00000 -0.00018 -0.00018 1.13875 D61 -0.60197 0.00001 0.00000 0.00178 0.00178 -0.60019 D62 2.99683 0.00000 0.00000 -0.00106 -0.00106 2.99577 D63 -1.75945 0.00000 0.00000 -0.00095 -0.00095 -1.76040 D64 2.78283 0.00000 0.00000 0.00101 0.00101 2.78384 D65 0.09845 -0.00001 0.00000 -0.00183 -0.00183 0.09661 D66 -1.22186 0.00000 0.00000 -0.00038 -0.00038 -1.22224 D67 0.95902 0.00000 0.00000 -0.00036 -0.00036 0.95865 D68 2.95621 0.00000 0.00000 -0.00041 -0.00041 2.95581 D69 0.57061 0.00000 0.00000 -0.00235 -0.00235 0.56826 D70 2.75149 0.00000 0.00000 -0.00233 -0.00233 2.74916 D71 -1.53450 0.00000 0.00000 -0.00237 -0.00237 -1.53687 D72 -3.01210 0.00001 0.00000 0.00036 0.00036 -3.01173 D73 -0.83122 0.00001 0.00000 0.00038 0.00038 -0.83084 D74 1.16598 0.00001 0.00000 0.00034 0.00034 1.16632 D75 -0.00136 0.00000 0.00000 0.00247 0.00247 0.00111 D76 2.15875 -0.00001 0.00000 0.00248 0.00248 2.16124 D77 -2.09056 0.00000 0.00000 0.00265 0.00265 -2.08792 D78 -2.16151 0.00001 0.00000 0.00245 0.00245 -2.15906 D79 -0.00140 0.00000 0.00000 0.00247 0.00247 0.00107 D80 2.03247 0.00000 0.00000 0.00263 0.00263 2.03510 D81 2.08764 0.00000 0.00000 0.00263 0.00263 2.09027 D82 -2.03543 0.00000 0.00000 0.00265 0.00265 -2.03279 D83 -0.00157 0.00000 0.00000 0.00281 0.00281 0.00124 D84 -1.76962 0.00000 0.00000 -0.00165 -0.00165 -1.77127 D85 0.42205 0.00000 0.00000 -0.00170 -0.00170 0.42035 D86 2.49398 0.00000 0.00000 -0.00182 -0.00182 2.49216 D87 1.22236 0.00000 0.00000 -0.00038 -0.00038 1.22199 D88 -0.56810 0.00000 0.00000 -0.00229 -0.00229 -0.57039 D89 3.01194 0.00001 0.00000 0.00023 0.00023 3.01217 D90 -0.95850 0.00000 0.00000 -0.00038 -0.00038 -0.95888 D91 -2.74897 0.00000 0.00000 -0.00229 -0.00229 -2.75126 D92 0.83108 0.00001 0.00000 0.00022 0.00022 0.83130 D93 -2.95565 0.00000 0.00000 -0.00043 -0.00043 -2.95608 D94 1.53707 0.00000 0.00000 -0.00235 -0.00235 1.53472 D95 -1.16607 0.00000 0.00000 0.00017 0.00017 -1.16590 D96 -0.41997 0.00000 0.00000 -0.00209 -0.00209 -0.42207 D97 1.77162 0.00000 0.00000 -0.00204 -0.00204 1.76958 D98 -2.49180 0.00000 0.00000 -0.00219 -0.00219 -2.49399 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003142 0.001800 NO RMS Displacement 0.000781 0.001200 YES Predicted change in Energy=-2.290002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765528 -0.782699 -0.024545 2 6 0 -2.457305 -0.087063 -1.356947 3 6 0 -2.458315 -1.476274 -1.357221 4 1 0 -0.931721 -0.783013 1.061459 5 1 0 -2.737881 0.563669 -2.168275 6 1 0 -2.737552 -2.125513 -2.170306 7 1 0 0.310988 -0.782792 -0.240782 8 8 0 -1.374854 -1.930206 -0.608429 9 8 0 -1.374284 0.365735 -0.607443 10 6 0 -5.315935 -1.485142 -1.016811 11 6 0 -5.316057 -0.077387 -1.015907 12 6 0 -4.374415 0.583045 -0.241592 13 6 0 -3.927384 -0.003157 1.082000 14 6 0 -3.927521 -1.561329 1.081059 15 6 0 -4.373213 -2.145989 -0.243820 16 1 0 -5.881304 -2.025245 -1.773793 17 1 0 -5.881520 0.463536 -1.772260 18 1 0 -4.271885 1.663214 -0.335312 19 1 0 -2.944365 0.401037 1.347645 20 1 0 -2.944880 -1.965977 1.347258 21 1 0 -4.271029 -3.226142 -0.338236 22 1 0 -4.617723 -1.924566 1.855145 23 1 0 -4.616586 0.359227 1.857415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263032 0.000000 3 C 2.263316 1.389211 0.000000 4 H 1.098647 2.942862 2.942976 0.000000 5 H 3.209122 1.077232 2.212992 3.937886 0.000000 6 H 3.208788 2.212548 1.077308 3.937973 2.689183 7 H 1.098018 3.064850 3.065353 1.800043 3.850167 8 O 1.424420 2.264764 1.393065 2.073871 3.241971 9 O 1.424519 1.392737 2.265013 2.073817 2.082011 10 C 4.710013 3.200325 2.877838 4.902399 3.488532 11 C 4.710369 2.879039 3.200011 4.902627 2.895841 12 C 3.864769 2.316975 3.026032 3.926347 2.527989 13 C 3.439399 2.848971 3.205938 3.095577 3.507206 14 C 3.439015 3.206067 2.847983 3.095315 4.060668 15 C 3.862905 3.024720 2.314090 3.924961 3.704063 16 H 5.547518 3.956524 3.491670 5.837822 4.091357 17 H 5.548061 3.492977 3.956444 5.838180 3.170066 18 H 4.286445 2.720277 3.766924 4.369404 2.630954 19 H 2.833984 2.791108 3.328188 2.352576 3.525730 20 H 2.834002 3.328779 2.791194 2.352422 4.336004 21 H 4.284548 3.765791 2.717775 4.367951 4.479091 22 H 4.435821 4.285016 3.896577 3.939504 5.090485 23 H 4.435811 3.897921 4.284984 3.939098 4.447191 6 7 8 9 10 6 H 0.000000 7 H 3.849617 0.000000 8 O 2.081958 2.072145 0.000000 9 O 3.241505 2.072124 2.295942 0.000000 10 C 2.896323 5.723441 3.987101 4.373779 0.000000 11 C 3.489433 5.723814 4.374020 3.987577 1.407755 12 C 3.706151 4.880422 3.930442 3.030158 2.401005 13 C 4.061723 4.507924 3.617524 3.083605 2.920507 14 C 3.507949 4.507586 3.083268 3.617130 2.516854 15 C 2.527282 4.878529 3.028144 3.928683 1.386708 16 H 3.170245 6.499099 4.655663 5.233583 1.088290 17 H 4.092206 6.499685 5.233979 4.656343 2.165164 18 H 4.480607 5.195634 4.623857 3.186471 3.386241 19 H 4.336151 3.810757 3.424073 2.507742 3.843523 20 H 3.527279 3.810836 2.508180 3.424107 3.382592 21 H 2.630479 5.193681 3.184380 4.622249 2.140882 22 H 4.447436 5.476199 4.072521 4.672229 2.988098 23 H 5.091880 5.476096 4.672335 4.072848 3.485967 11 12 13 14 15 11 C 0.000000 12 C 1.386515 0.000000 13 C 2.516970 1.515046 0.000000 14 C 2.920168 2.558801 1.558172 0.000000 15 C 2.400872 2.729036 2.558963 1.515181 0.000000 16 H 2.165189 3.379576 4.007767 3.490367 2.151682 17 H 1.088308 2.151416 3.490451 4.007445 3.379458 18 H 2.140840 1.089064 2.214553 3.538696 3.811649 19 H 3.382335 2.145657 1.095567 2.211005 3.325914 20 H 3.843670 3.326489 2.210959 1.095529 2.145710 21 H 3.386145 3.811816 3.538756 2.214497 1.089076 22 H 3.484635 3.277746 2.183148 1.098877 2.124728 23 H 2.989293 2.124752 1.098904 2.183135 3.278800 16 17 18 19 20 16 H 0.000000 17 H 2.488782 0.000000 18 H 4.273662 2.468799 0.000000 19 H 4.925021 4.285392 2.487518 0.000000 20 H 4.285681 4.925218 4.214618 2.367013 0.000000 21 H 2.469001 4.273620 4.889357 4.214102 2.487484 22 H 3.843952 4.523083 4.217805 2.909659 1.748734 23 H 4.524477 3.845188 2.574345 1.748696 2.908855 21 22 23 21 H 0.000000 22 H 2.573950 0.000000 23 H 4.218432 2.283795 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404777 0.000806 0.418276 2 6 0 0.758771 0.693598 -0.971694 3 6 0 0.758330 -0.695612 -0.969821 4 1 0 2.201934 0.002106 1.498034 5 1 0 0.505546 1.342939 -1.793072 6 1 0 0.507024 -1.346242 -1.790868 7 1 0 3.487993 0.000865 0.238587 8 8 0 1.816016 -1.147886 -0.184086 9 8 0 1.815631 1.148055 -0.186689 10 6 0 -2.109168 -0.705249 -0.726278 11 6 0 -2.109886 0.702505 -0.727590 12 6 0 -1.195249 1.364570 0.077104 13 6 0 -0.793022 0.780631 1.415982 14 6 0 -0.792500 -0.777540 1.417484 15 6 0 -1.192875 -1.364464 0.079203 16 1 0 -2.648384 -1.246787 -1.501107 17 1 0 -2.649651 1.241994 -1.503490 18 1 0 -1.090040 2.444638 -0.014790 19 1 0 0.180284 1.185685 1.714099 20 1 0 0.180733 -1.181326 1.717413 21 1 0 -1.087121 -2.444716 -0.010004 22 1 0 -1.508353 -1.139886 2.168344 23 1 0 -1.508211 1.143908 2.167064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100892 1.0126445 0.9485827 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5188697245 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001081 0.000008 -0.000254 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.488668830 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0093 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 -0.000017663 -0.000005864 -0.000010590 2 6 -0.000080117 0.000023740 0.000030410 3 6 0.000070344 -0.000012027 -0.000018190 4 1 -0.000011272 -0.000000256 0.000005489 5 1 0.000019663 0.000000245 -0.000018342 6 1 -0.000015504 0.000000752 0.000013028 7 1 0.000000020 -0.000005675 -0.000000546 8 8 -0.000009596 0.000016646 0.000011986 9 8 0.000020708 -0.000022536 -0.000001514 10 6 0.000038804 0.000000803 0.000010252 11 6 -0.000046166 -0.000014426 -0.000013724 12 6 0.000062534 0.000013325 -0.000011989 13 6 -0.000004362 -0.000002866 0.000027610 14 6 -0.000001422 -0.000005176 -0.000007654 15 6 -0.000039925 0.000015060 0.000011519 16 1 0.000002094 -0.000000770 -0.000002694 17 1 -0.000001543 -0.000002055 0.000001407 18 1 -0.000017918 0.000003224 0.000008005 19 1 -0.000000006 0.000001341 -0.000020938 20 1 0.000014502 -0.000003539 -0.000007447 21 1 0.000011101 0.000002193 -0.000008613 22 1 0.000000820 -0.000000014 0.000002122 23 1 0.000004902 -0.000002126 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080117 RMS 0.000020549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032012 RMS 0.000005878 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03902 0.00082 0.00119 0.00219 0.00469 Eigenvalues --- 0.00520 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01791 0.01986 0.02298 0.02351 0.02523 Eigenvalues --- 0.02900 0.03113 0.03311 0.03333 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05447 0.05459 0.06147 0.06462 Eigenvalues --- 0.08226 0.08331 0.08878 0.09344 0.11187 Eigenvalues --- 0.11770 0.12154 0.12717 0.15484 0.16203 Eigenvalues --- 0.16908 0.18905 0.23032 0.23910 0.25525 Eigenvalues --- 0.26021 0.27569 0.28225 0.29804 0.30385 Eigenvalues --- 0.30980 0.32066 0.33291 0.33989 0.35164 Eigenvalues --- 0.35185 0.36043 0.36147 0.38805 0.38924 Eigenvalues --- 0.40716 0.40977 0.43194 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 0.56521 0.56462 -0.17154 0.17137 0.14995 D23 R5 D15 D19 D61 1 -0.14985 -0.13130 0.11556 -0.11541 0.10635 RFO step: Lambda0=3.705991944D-09 Lambda=-3.38416062D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066213 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R2 2.07495 0.00000 0.00000 -0.00004 -0.00004 2.07491 R3 2.69176 -0.00002 0.00000 0.00004 0.00004 2.69180 R4 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69178 R5 2.62523 0.00001 0.00000 0.00002 0.00002 2.62525 R6 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R7 2.63189 0.00000 0.00000 0.00031 0.00031 2.63220 R8 4.37845 -0.00001 0.00000 -0.00277 -0.00277 4.37567 R9 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R10 2.63251 -0.00001 0.00000 -0.00032 -0.00032 2.63220 R11 4.37300 0.00000 0.00000 0.00308 0.00308 4.37607 R12 4.44572 0.00000 0.00000 -0.00447 -0.00447 4.44125 R13 4.44543 -0.00001 0.00000 -0.00466 -0.00465 4.44078 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62050 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R16 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R17 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R18 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R19 2.86302 0.00001 0.00000 0.00014 0.00014 2.86317 R20 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R21 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R22 2.07032 0.00000 0.00000 -0.00003 -0.00004 2.07029 R23 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R24 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R25 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R26 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R27 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 A1 1.92088 0.00000 0.00000 0.00004 0.00004 1.92092 A2 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A3 1.91778 0.00000 0.00000 0.00010 0.00010 1.91789 A4 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A5 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A6 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A7 2.21898 0.00000 0.00000 -0.00047 -0.00047 2.21851 A8 1.90264 -0.00001 0.00000 -0.00035 -0.00035 1.90229 A9 1.86368 0.00001 0.00000 0.00064 0.00064 1.86432 A10 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A11 1.54313 0.00001 0.00000 0.00106 0.00106 1.54419 A12 1.86537 0.00001 0.00000 0.00014 0.00014 1.86552 A13 2.21804 0.00000 0.00000 0.00051 0.00051 2.21854 A14 1.90200 0.00001 0.00000 0.00027 0.00027 1.90227 A15 1.86493 -0.00001 0.00000 -0.00066 -0.00066 1.86428 A16 1.99424 0.00000 0.00000 0.00029 0.00029 1.99453 A17 1.54503 0.00000 0.00000 -0.00088 -0.00087 1.54416 A18 1.86572 0.00000 0.00000 -0.00016 -0.00016 1.86556 A19 1.82298 0.00000 0.00000 0.00104 0.00104 1.82401 A20 1.82316 0.00000 0.00000 0.00070 0.00070 1.82386 A21 1.05433 0.00000 0.00000 0.00123 0.00123 1.05556 A22 1.86557 0.00000 0.00000 -0.00012 -0.00012 1.86545 A23 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A24 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A25 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A26 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A27 2.06761 -0.00001 0.00000 -0.00020 -0.00020 2.06740 A28 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A29 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A30 1.72677 0.00000 0.00000 0.00062 0.00062 1.72739 A31 1.63535 0.00000 0.00000 0.00050 0.00050 1.63585 A32 1.73912 0.00001 0.00000 0.00008 0.00008 1.73921 A33 2.09899 0.00000 0.00000 -0.00026 -0.00026 2.09873 A34 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A35 2.01658 0.00000 0.00000 -0.00015 -0.00015 2.01642 A36 1.96749 0.00000 0.00000 0.00004 0.00004 1.96753 A37 1.91116 0.00000 0.00000 -0.00013 -0.00013 1.91103 A38 1.87948 0.00000 0.00000 -0.00006 -0.00006 1.87943 A39 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A40 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A41 1.84417 0.00000 0.00000 0.00011 0.00011 1.84428 A42 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A43 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A44 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A45 1.91111 0.00000 0.00000 -0.00015 -0.00015 1.91096 A46 1.87932 0.00000 0.00000 0.00018 0.00018 1.87951 A47 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A48 1.72787 0.00000 0.00000 -0.00054 -0.00054 1.72733 A49 1.63647 0.00000 0.00000 -0.00081 -0.00081 1.63566 A50 1.73928 -0.00001 0.00000 0.00005 0.00005 1.73933 A51 2.09844 0.00001 0.00000 0.00036 0.00036 2.09881 A52 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A53 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A54 2.15608 0.00000 0.00000 -0.00051 -0.00051 2.15558 A55 2.15596 0.00000 0.00000 -0.00014 -0.00014 2.15582 D1 2.59516 0.00000 0.00000 -0.00064 -0.00064 2.59452 D2 -2.59543 0.00001 0.00000 0.00092 0.00092 -2.59451 D3 -1.57569 0.00000 0.00000 -0.00077 -0.00077 -1.57647 D4 -0.48310 0.00000 0.00000 0.00079 0.00079 -0.48231 D5 0.48314 0.00000 0.00000 -0.00082 -0.00082 0.48231 D6 1.57574 0.00001 0.00000 0.00073 0.00073 1.57647 D7 1.92836 0.00000 0.00000 -0.00111 -0.00111 1.92725 D8 -2.23969 0.00000 0.00000 -0.00118 -0.00118 -2.24087 D9 -0.15719 0.00000 0.00000 -0.00116 -0.00116 -0.15835 D10 -1.92898 0.00000 0.00000 0.00173 0.00173 -1.92725 D11 2.23929 0.00000 0.00000 0.00157 0.00157 2.24086 D12 0.15669 0.00000 0.00000 0.00165 0.00165 0.15834 D13 0.00308 -0.00002 0.00000 -0.00313 -0.00313 -0.00005 D14 2.50887 -0.00001 0.00000 -0.00126 -0.00126 2.50761 D15 -1.76420 -0.00001 0.00000 -0.00165 -0.00165 -1.76585 D16 -2.50659 0.00000 0.00000 -0.00107 -0.00107 -2.50766 D17 -0.00081 0.00001 0.00000 0.00080 0.00080 0.00000 D18 2.00931 0.00001 0.00000 0.00041 0.00041 2.00972 D19 1.76722 -0.00001 0.00000 -0.00140 -0.00140 1.76582 D20 -2.01018 0.00001 0.00000 0.00047 0.00047 -2.00971 D21 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D22 -0.09738 -0.00001 0.00000 -0.00152 -0.00152 -0.09889 D23 -2.69604 0.00001 0.00000 0.00030 0.00030 -2.69573 D24 1.91090 0.00000 0.00000 -0.00086 -0.00086 1.91004 D25 -0.98642 0.00000 0.00000 -0.00012 -0.00012 -0.98653 D26 1.13287 -0.00001 0.00000 -0.00017 -0.00017 1.13270 D27 -3.11360 0.00000 0.00000 -0.00020 -0.00020 -3.11380 D28 1.25630 0.00000 0.00000 -0.00010 -0.00010 1.25620 D29 -2.90760 0.00000 0.00000 -0.00015 -0.00015 -2.90775 D30 -0.87089 0.00000 0.00000 -0.00018 -0.00018 -0.87107 D31 -3.02072 0.00001 0.00000 -0.00010 -0.00010 -3.02081 D32 -0.90143 0.00000 0.00000 -0.00015 -0.00015 -0.90157 D33 1.13529 0.00001 0.00000 -0.00018 -0.00018 1.13510 D34 0.09867 -0.00001 0.00000 0.00023 0.00023 0.09890 D35 2.69385 0.00000 0.00000 0.00193 0.00193 2.69578 D36 -1.91095 0.00000 0.00000 0.00095 0.00095 -1.91000 D37 0.98665 0.00000 0.00000 -0.00018 -0.00018 0.98647 D38 -1.13252 -0.00001 0.00000 -0.00027 -0.00027 -1.13279 D39 3.11397 0.00000 0.00000 -0.00023 -0.00023 3.11373 D40 -1.25601 0.00000 0.00000 -0.00026 -0.00026 -1.25628 D41 2.90801 0.00000 0.00000 -0.00036 -0.00036 2.90765 D42 0.87130 0.00000 0.00000 -0.00032 -0.00032 0.87099 D43 3.02099 0.00000 0.00000 -0.00026 -0.00026 3.02073 D44 0.90183 0.00000 0.00000 -0.00036 -0.00036 0.90147 D45 -1.13487 0.00000 0.00000 -0.00032 -0.00032 -1.13519 D46 1.26671 0.00000 0.00000 0.00087 0.00087 1.26758 D47 -0.45486 0.00000 0.00000 0.00040 0.00040 -0.45446 D48 -1.26563 0.00000 0.00000 -0.00241 -0.00241 -1.26805 D49 0.45563 0.00000 0.00000 -0.00137 -0.00137 0.45426 D50 -0.00081 0.00001 0.00000 0.00079 0.00079 -0.00002 D51 2.89960 0.00000 0.00000 0.00044 0.00044 2.90004 D52 -2.90045 0.00000 0.00000 0.00035 0.00035 -2.90010 D53 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D54 -1.13891 -0.00001 0.00000 0.00017 0.00017 -1.13874 D55 0.60191 0.00000 0.00000 -0.00103 -0.00103 0.60088 D56 -2.99673 0.00000 0.00000 0.00043 0.00043 -2.99631 D57 1.75946 0.00000 0.00000 0.00062 0.00062 1.76008 D58 -2.78291 0.00000 0.00000 -0.00058 -0.00058 -2.78349 D59 -0.09836 0.00000 0.00000 0.00088 0.00088 -0.09749 D60 1.13875 -0.00001 0.00000 0.00013 0.00013 1.13888 D61 -0.60019 0.00000 0.00000 -0.00079 -0.00079 -0.60098 D62 2.99577 0.00000 0.00000 0.00058 0.00058 2.99635 D63 -1.76040 0.00000 0.00000 0.00048 0.00048 -1.75992 D64 2.78384 0.00000 0.00000 -0.00043 -0.00043 2.78341 D65 0.09661 0.00001 0.00000 0.00093 0.00093 0.09755 D66 -1.22224 0.00000 0.00000 0.00017 0.00017 -1.22207 D67 0.95865 0.00000 0.00000 0.00012 0.00012 0.95877 D68 2.95581 0.00000 0.00000 0.00015 0.00015 2.95596 D69 0.56826 0.00000 0.00000 0.00116 0.00116 0.56942 D70 2.74916 0.00000 0.00000 0.00111 0.00111 2.75027 D71 -1.53687 0.00000 0.00000 0.00114 0.00114 -1.53574 D72 -3.01173 -0.00001 0.00000 -0.00015 -0.00015 -3.01188 D73 -0.83084 -0.00001 0.00000 -0.00020 -0.00020 -0.83104 D74 1.16632 -0.00001 0.00000 -0.00017 -0.00017 1.16614 D75 0.00111 0.00000 0.00000 -0.00138 -0.00138 -0.00027 D76 2.16124 0.00000 0.00000 -0.00156 -0.00156 2.15967 D77 -2.08792 0.00000 0.00000 -0.00158 -0.00158 -2.08950 D78 -2.15906 0.00000 0.00000 -0.00125 -0.00125 -2.16031 D79 0.00107 0.00000 0.00000 -0.00143 -0.00143 -0.00037 D80 2.03510 0.00000 0.00000 -0.00145 -0.00145 2.03365 D81 2.09027 0.00000 0.00000 -0.00140 -0.00140 2.08887 D82 -2.03279 0.00000 0.00000 -0.00159 -0.00159 -2.03437 D83 0.00124 0.00000 0.00000 -0.00160 -0.00160 -0.00036 D84 -1.77127 0.00000 0.00000 0.00016 0.00016 -1.77111 D85 0.42035 -0.00001 0.00000 0.00013 0.00013 0.42048 D86 2.49216 -0.00001 0.00000 0.00023 0.00023 2.49239 D87 1.22199 0.00000 0.00000 0.00033 0.00033 1.22232 D88 -0.57039 0.00000 0.00000 0.00139 0.00139 -0.56900 D89 3.01217 -0.00001 0.00000 0.00000 0.00000 3.01217 D90 -0.95888 0.00000 0.00000 0.00040 0.00040 -0.95848 D91 -2.75126 0.00000 0.00000 0.00146 0.00146 -2.74980 D92 0.83130 -0.00001 0.00000 0.00007 0.00007 0.83137 D93 -2.95608 0.00000 0.00000 0.00043 0.00043 -2.95565 D94 1.53472 0.00000 0.00000 0.00149 0.00149 1.53621 D95 -1.16590 0.00000 0.00000 0.00009 0.00009 -1.16580 D96 -0.42207 0.00000 0.00000 0.00206 0.00206 -0.42001 D97 1.76958 0.00000 0.00000 0.00194 0.00194 1.77151 D98 -2.49399 0.00000 0.00000 0.00206 0.00206 -2.49194 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004081 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-1.673532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766220 -0.782278 -0.024102 2 6 0 -2.457727 -0.086798 -1.357012 3 6 0 -2.457883 -1.476019 -1.357743 4 1 0 -0.933881 -0.782828 1.061699 5 1 0 -2.737538 0.563647 -2.168885 6 1 0 -2.737869 -2.125577 -2.170267 7 1 0 0.310556 -0.782281 -0.238923 8 8 0 -1.374611 -1.929832 -0.608916 9 8 0 -1.374363 0.366010 -0.607709 10 6 0 -5.316189 -1.485068 -1.016566 11 6 0 -5.315913 -0.077314 -1.015880 12 6 0 -4.373488 0.582765 -0.242060 13 6 0 -3.926949 -0.003427 1.081789 14 6 0 -3.927045 -1.561603 1.080954 15 6 0 -4.374013 -2.146292 -0.243413 16 1 0 -5.881888 -2.025102 -1.773364 17 1 0 -5.881371 0.463678 -1.772173 18 1 0 -4.271006 1.662963 -0.335560 19 1 0 -2.944031 0.400813 1.347661 20 1 0 -2.944089 -1.966267 1.346029 21 1 0 -4.271959 -3.226435 -0.338021 22 1 0 -4.616325 -1.924802 1.855893 23 1 0 -4.616467 0.359015 1.856873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263081 0.000000 3 C 2.263095 1.389221 0.000000 4 H 1.098670 2.942232 2.942244 0.000000 5 H 3.209003 1.077270 2.212780 3.937365 0.000000 6 H 3.209030 2.212800 1.077271 3.937379 2.689225 7 H 1.097996 3.065487 3.065499 1.800068 3.850604 8 O 1.424439 2.264854 1.392898 2.073841 3.241683 9 O 1.424430 1.392899 2.264870 2.073832 2.081964 10 C 4.709683 3.200292 2.878611 4.900710 3.489200 11 C 4.709596 2.878487 3.200247 4.900642 2.896251 12 C 3.863059 2.315507 3.025373 3.923714 2.527717 13 C 3.437996 2.848388 3.205932 3.092948 3.507585 14 C 3.437922 3.205873 2.848333 3.092878 4.061166 15 C 3.863262 3.025519 2.315718 3.923883 3.705302 16 H 5.547484 3.956671 3.492570 5.836403 4.092065 17 H 5.547335 3.492380 3.956570 5.836289 3.170341 18 H 4.284826 2.719009 3.766362 4.366994 2.630799 19 H 2.832719 2.790969 3.328370 2.350209 3.526365 20 H 2.832349 3.327969 2.790542 2.349959 4.335637 21 H 4.285166 3.766576 2.719313 4.367287 4.480093 22 H 4.434303 4.284922 3.897144 3.936400 5.091273 23 H 4.434526 3.897174 4.284926 3.936693 4.447356 6 7 8 9 10 6 H 0.000000 7 H 3.850640 0.000000 8 O 2.081971 2.072090 0.000000 9 O 3.241719 2.072083 2.295842 0.000000 10 C 2.896379 5.723540 3.987484 4.373974 0.000000 11 C 3.489169 5.723443 4.373934 3.987349 1.407754 12 C 3.705178 4.878897 3.929502 3.029098 2.400933 13 C 4.061195 4.506368 3.617175 3.083275 2.920333 14 C 3.507512 4.506294 3.083208 3.617106 2.516976 15 C 2.527877 4.879112 3.029333 3.929665 1.386607 16 H 3.170565 6.499652 4.656239 5.233923 1.088299 17 H 4.091983 6.499479 5.233826 4.656032 2.165175 18 H 4.479921 5.194158 4.622986 3.185387 3.386189 19 H 4.336008 3.809107 3.423913 2.507696 3.843599 20 H 3.525939 3.808755 2.507269 3.423543 3.382347 21 H 2.631054 5.194531 3.185779 4.623251 2.140840 22 H 4.447344 5.474282 4.072348 4.671988 2.989013 23 H 5.091187 5.474530 4.672105 4.072524 3.485242 11 12 13 14 15 11 C 0.000000 12 C 1.386602 0.000000 13 C 2.516921 1.515122 0.000000 14 C 2.920407 2.558905 1.558177 0.000000 15 C 2.400947 2.729056 2.558886 1.515120 0.000000 16 H 2.165176 3.379516 4.007600 3.490469 2.151540 17 H 1.088299 2.151543 3.490423 4.007679 3.379523 18 H 2.140848 1.089070 2.214522 3.538735 3.811761 19 H 3.382418 2.145616 1.095548 2.211001 3.326275 20 H 3.843475 3.326074 2.211013 1.095545 2.145557 21 H 3.386191 3.811760 3.538739 2.214524 1.089071 22 H 3.485644 3.278455 2.183153 1.098886 2.124819 23 H 2.988698 2.124764 1.098888 2.183147 3.278193 16 17 18 19 20 16 H 0.000000 17 H 2.488780 0.000000 18 H 4.273645 2.468890 0.000000 19 H 4.925125 4.285473 2.487391 0.000000 20 H 4.285410 4.924981 4.214233 2.367080 0.000000 21 H 2.468862 4.273632 4.889398 4.214480 2.487426 22 H 3.844894 4.524162 4.218266 2.909184 1.748729 23 H 4.523707 3.844595 2.574176 1.748739 2.909424 21 22 23 21 H 0.000000 22 H 2.574120 0.000000 23 H 4.218021 2.283818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404051 -0.000060 0.418702 2 6 0 0.758508 0.694692 -0.970918 3 6 0 0.758501 -0.694529 -0.971073 4 1 0 2.199781 -0.000176 1.498215 5 1 0 0.506245 1.344771 -1.792058 6 1 0 0.506200 -1.344454 -1.792326 7 1 0 3.487474 -0.000041 0.240404 8 8 0 1.815880 -1.147919 -0.185865 9 8 0 1.815882 1.147923 -0.185610 10 6 0 -2.109705 -0.703732 -0.726712 11 6 0 -2.109577 0.704023 -0.726606 12 6 0 -1.193909 1.364520 0.078354 13 6 0 -0.792325 0.778924 1.416787 14 6 0 -0.792254 -0.779253 1.416601 15 6 0 -1.194144 -1.364537 0.078126 16 1 0 -2.649448 -1.244138 -1.501975 17 1 0 -2.649193 1.244642 -1.501809 18 1 0 -1.088421 2.444690 -0.012080 19 1 0 0.181008 1.183376 1.715564 20 1 0 0.181216 -1.183704 1.714922 21 1 0 -1.088854 -2.444708 -0.012526 22 1 0 -1.507304 -1.142201 2.167947 23 1 0 -1.507683 1.141617 2.167967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100590 1.0127522 0.9486925 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5347613892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000587 -0.000038 0.000137 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.488668995 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0093 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 0.000002128 -0.000001415 -0.000000674 2 6 -0.000009060 0.000003832 0.000000680 3 6 0.000002425 -0.000002247 -0.000001403 4 1 0.000000169 -0.000000517 -0.000002059 5 1 -0.000000357 0.000000670 -0.000000927 6 1 -0.000001419 0.000000653 0.000001033 7 1 -0.000000396 -0.000000639 -0.000000210 8 8 0.000001420 -0.000002753 0.000002208 9 8 0.000002553 0.000001315 -0.000001375 10 6 0.000003932 -0.000001587 0.000005253 11 6 -0.000004047 -0.000000594 -0.000001628 12 6 0.000004955 0.000000148 0.000000555 13 6 -0.000000630 -0.000000029 0.000004339 14 6 0.000000090 -0.000001396 -0.000001322 15 6 -0.000003062 0.000004418 -0.000001748 16 1 0.000000905 0.000000119 -0.000000837 17 1 0.000000579 -0.000000334 -0.000000278 18 1 -0.000001570 0.000000187 -0.000001336 19 1 -0.000000648 0.000001164 -0.000002446 20 1 0.000000451 -0.000000953 0.000002857 21 1 0.000001430 0.000000340 -0.000001796 22 1 -0.000001225 -0.000000642 -0.000000213 23 1 0.000001376 0.000000259 0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009060 RMS 0.000002190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004760 RMS 0.000000892 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00091 0.00101 0.00219 0.00476 Eigenvalues --- 0.00513 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01786 0.01986 0.02298 0.02350 0.02524 Eigenvalues --- 0.02899 0.03113 0.03309 0.03333 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05456 0.06142 0.06462 Eigenvalues --- 0.08226 0.08331 0.08880 0.09350 0.11187 Eigenvalues --- 0.11771 0.12154 0.12717 0.15484 0.16207 Eigenvalues --- 0.16908 0.18915 0.23059 0.23910 0.25526 Eigenvalues --- 0.26021 0.27573 0.28224 0.29804 0.30385 Eigenvalues --- 0.30980 0.32067 0.33295 0.33997 0.35164 Eigenvalues --- 0.35185 0.36043 0.36147 0.38806 0.38924 Eigenvalues --- 0.40718 0.40982 0.43193 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 0.56527 0.56498 -0.17144 0.17070 0.14984 D23 R5 D19 D15 D55 1 -0.14928 -0.13090 -0.11646 0.11557 -0.10649 RFO step: Lambda0=1.105275593D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009938 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R3 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R4 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R5 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R7 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R8 4.37567 0.00000 0.00000 0.00021 0.00021 4.37588 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 R11 4.37607 0.00000 0.00000 -0.00017 -0.00017 4.37590 R12 4.44125 0.00000 0.00000 -0.00013 -0.00013 4.44112 R13 4.44078 0.00000 0.00000 0.00048 0.00048 4.44126 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R23 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R25 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R26 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A2 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A8 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A9 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A10 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A11 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A12 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A13 2.21854 0.00000 0.00000 -0.00002 -0.00002 2.21853 A14 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A15 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A16 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A17 1.54416 0.00000 0.00000 -0.00001 -0.00001 1.54415 A18 1.86556 0.00000 0.00000 0.00000 0.00000 1.86556 A19 1.82401 0.00000 0.00000 -0.00007 -0.00007 1.82395 A20 1.82386 0.00000 0.00000 0.00010 0.00010 1.82396 A21 1.05556 0.00000 0.00000 -0.00004 -0.00004 1.05552 A22 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A23 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A24 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A28 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A29 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A30 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A31 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A32 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A33 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A34 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A35 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A36 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A37 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A38 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A39 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A40 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A41 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A42 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A43 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A44 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A45 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A46 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87946 A47 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A48 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A49 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A50 1.73933 0.00000 0.00000 -0.00008 -0.00008 1.73925 A51 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A52 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A53 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A54 2.15558 0.00000 0.00000 0.00015 0.00015 2.15572 A55 2.15582 0.00000 0.00000 -0.00016 -0.00016 2.15566 D1 2.59452 0.00000 0.00000 0.00002 0.00002 2.59453 D2 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59453 D3 -1.57647 0.00000 0.00000 0.00002 0.00002 -1.57644 D4 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D5 0.48231 0.00000 0.00000 0.00002 0.00002 0.48233 D6 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D7 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 D8 -2.24087 0.00000 0.00000 0.00000 0.00000 -2.24087 D9 -0.15835 0.00000 0.00000 0.00000 0.00000 -0.15834 D10 -1.92725 0.00000 0.00000 0.00002 0.00002 -1.92723 D11 2.24086 0.00000 0.00000 0.00002 0.00002 2.24088 D12 0.15834 0.00000 0.00000 0.00001 0.00001 0.15836 D13 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D14 2.50761 0.00000 0.00000 0.00005 0.00005 2.50766 D15 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D16 -2.50766 0.00000 0.00000 0.00003 0.00003 -2.50763 D17 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D18 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D19 1.76582 0.00000 0.00000 -0.00002 -0.00002 1.76580 D20 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D21 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D22 -0.09889 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D23 -2.69573 0.00000 0.00000 -0.00005 -0.00005 -2.69578 D24 1.91004 0.00000 0.00000 -0.00002 -0.00002 1.91002 D25 -0.98653 0.00000 0.00000 0.00002 0.00002 -0.98652 D26 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D27 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D28 1.25620 0.00000 0.00000 0.00002 0.00002 1.25622 D29 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90770 D30 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87102 D31 -3.02081 0.00000 0.00000 0.00001 0.00001 -3.02080 D32 -0.90157 0.00000 0.00000 0.00004 0.00004 -0.90154 D33 1.13510 0.00000 0.00000 0.00004 0.00004 1.13515 D34 0.09890 0.00000 0.00000 -0.00001 -0.00001 0.09889 D35 2.69578 0.00000 0.00000 -0.00003 -0.00003 2.69576 D36 -1.91000 0.00000 0.00000 -0.00004 -0.00004 -1.91003 D37 0.98647 0.00000 0.00000 0.00003 0.00003 0.98651 D38 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D39 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D40 -1.25628 0.00000 0.00000 0.00005 0.00005 -1.25622 D41 2.90765 0.00000 0.00000 0.00006 0.00006 2.90771 D42 0.87099 0.00000 0.00000 0.00004 0.00004 0.87103 D43 3.02073 0.00000 0.00000 0.00006 0.00006 3.02079 D44 0.90147 0.00000 0.00000 0.00007 0.00007 0.90154 D45 -1.13519 0.00000 0.00000 0.00005 0.00005 -1.13514 D46 1.26758 0.00000 0.00000 0.00020 0.00020 1.26778 D47 -0.45446 0.00000 0.00000 0.00005 0.00005 -0.45441 D48 -1.26805 0.00000 0.00000 0.00031 0.00031 -1.26774 D49 0.45426 0.00000 0.00000 0.00017 0.00017 0.45443 D50 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D51 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D52 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90003 D53 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -1.13874 0.00000 0.00000 -0.00008 -0.00008 -1.13882 D55 0.60088 0.00000 0.00000 0.00006 0.00006 0.60094 D56 -2.99631 0.00000 0.00000 0.00000 0.00000 -2.99631 D57 1.76008 0.00000 0.00000 -0.00013 -0.00013 1.75994 D58 -2.78349 0.00000 0.00000 0.00000 0.00000 -2.78348 D59 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D60 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D61 -0.60098 0.00000 0.00000 0.00006 0.00006 -0.60092 D62 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D63 -1.75992 0.00000 0.00000 -0.00002 -0.00002 -1.75993 D64 2.78341 0.00000 0.00000 0.00010 0.00010 2.78350 D65 0.09755 0.00000 0.00000 -0.00001 -0.00001 0.09753 D66 -1.22207 0.00000 0.00000 -0.00014 -0.00014 -1.22221 D67 0.95877 0.00000 0.00000 -0.00016 -0.00016 0.95861 D68 2.95596 0.00000 0.00000 -0.00017 -0.00017 2.95579 D69 0.56942 0.00000 0.00000 -0.00023 -0.00023 0.56919 D70 2.75027 0.00000 0.00000 -0.00026 -0.00026 2.75001 D71 -1.53574 0.00000 0.00000 -0.00027 -0.00027 -1.53600 D72 -3.01188 0.00000 0.00000 -0.00014 -0.00014 -3.01202 D73 -0.83104 0.00000 0.00000 -0.00016 -0.00016 -0.83120 D74 1.16614 0.00000 0.00000 -0.00017 -0.00017 1.16597 D75 -0.00027 0.00000 0.00000 0.00030 0.00030 0.00003 D76 2.15967 0.00000 0.00000 0.00036 0.00036 2.16003 D77 -2.08950 0.00000 0.00000 0.00036 0.00036 -2.08914 D78 -2.16031 0.00000 0.00000 0.00035 0.00035 -2.15995 D79 -0.00037 0.00000 0.00000 0.00041 0.00041 0.00005 D80 2.03365 0.00000 0.00000 0.00041 0.00041 2.03406 D81 2.08887 0.00000 0.00000 0.00035 0.00035 2.08922 D82 -2.03437 0.00000 0.00000 0.00041 0.00041 -2.03396 D83 -0.00036 0.00000 0.00000 0.00041 0.00041 0.00005 D84 -1.77111 0.00000 0.00000 -0.00016 -0.00016 -1.77126 D85 0.42048 0.00000 0.00000 -0.00020 -0.00020 0.42028 D86 2.49239 0.00000 0.00000 -0.00019 -0.00019 2.49220 D87 1.22232 0.00000 0.00000 -0.00015 -0.00015 1.22217 D88 -0.56900 0.00000 0.00000 -0.00023 -0.00023 -0.56923 D89 3.01217 0.00000 0.00000 -0.00018 -0.00018 3.01199 D90 -0.95848 0.00000 0.00000 -0.00018 -0.00018 -0.95866 D91 -2.74980 0.00000 0.00000 -0.00026 -0.00026 -2.75007 D92 0.83137 0.00000 0.00000 -0.00021 -0.00021 0.83116 D93 -2.95565 0.00000 0.00000 -0.00019 -0.00019 -2.95584 D94 1.53621 0.00000 0.00000 -0.00027 -0.00027 1.53594 D95 -1.16580 0.00000 0.00000 -0.00021 -0.00021 -1.16602 D96 -0.42001 0.00000 0.00000 -0.00032 -0.00032 -0.42033 D97 1.77151 0.00000 0.00000 -0.00028 -0.00028 1.77123 D98 -2.49194 0.00000 0.00000 -0.00031 -0.00031 -2.49225 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.627377D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3157 -DE/DX = 0.0 ! ! R12 R(4,19) 2.3502 -DE/DX = 0.0 ! ! R13 R(4,20) 2.35 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0955 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0989 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0955 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0604 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8871 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7872 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7873 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3904 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1112 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9931 -DE/DX = 0.0 ! ! A9 A(3,2,12) 106.8176 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2774 -DE/DX = 0.0 ! ! A11 A(5,2,12) 88.4755 -DE/DX = 0.0 ! ! A12 A(9,2,12) 106.8862 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1133 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9919 -DE/DX = 0.0 ! ! A15 A(2,3,15) 106.8151 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2779 -DE/DX = 0.0 ! ! A17 A(6,3,15) 88.4736 -DE/DX = 0.0 ! ! A18 A(8,3,15) 106.8887 -DE/DX = 0.0 ! ! A19 A(1,4,19) 104.5083 -DE/DX = 0.0 ! ! A20 A(1,4,20) 104.4993 -DE/DX = 0.0 ! ! A21 A(19,4,20) 60.4791 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8825 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8821 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4544 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7792 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2856 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4536 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7791 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2863 -DE/DX = 0.0 ! ! A30 A(2,12,11) 98.9722 -DE/DX = 0.0 ! ! A31 A(2,12,13) 93.7275 -DE/DX = 0.0 ! ! A32 A(2,12,18) 99.6492 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2485 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2229 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5325 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7311 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.4942 -DE/DX = 0.0 ! ! A38 A(12,13,23) 107.6833 -DE/DX = 0.0 ! ! A39 A(14,13,19) 111.6644 -DE/DX = 0.0 ! ! A40 A(14,13,23) 109.2789 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6694 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.73 -DE/DX = 0.0 ! ! A43 A(13,14,20) 111.6655 -DE/DX = 0.0 ! ! A44 A(13,14,22) 109.2794 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.4899 -DE/DX = 0.0 ! ! A46 A(15,14,22) 107.6878 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6689 -DE/DX = 0.0 ! ! A48 A(3,15,10) 98.9688 -DE/DX = 0.0 ! ! A49 A(3,15,14) 93.7166 -DE/DX = 0.0 ! ! A50 A(3,15,21) 99.656 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2527 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2217 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5328 -DE/DX = 0.0 ! ! A54 A(4,19,13) 123.5054 -DE/DX = 0.0 ! ! A55 A(4,20,14) 123.5194 -DE/DX = 0.0 ! ! D1 D(7,1,4,19) 148.6549 -DE/DX = 0.0 ! ! D2 D(7,1,4,20) -148.6546 -DE/DX = 0.0 ! ! D3 D(8,1,4,19) -90.3249 -DE/DX = 0.0 ! ! D4 D(8,1,4,20) -27.6343 -DE/DX = 0.0 ! ! D5 D(9,1,4,19) 27.6345 -DE/DX = 0.0 ! ! D6 D(9,1,4,20) 90.325 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4233 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3923 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0725 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4235 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.392 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0724 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.0026 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6756 -DE/DX = 0.0 ! ! D15 D(5,2,3,15) -101.1756 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6784 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0002 -DE/DX = 0.0 ! ! D18 D(9,2,3,15) 115.1487 -DE/DX = 0.0 ! ! D19 D(12,2,3,6) 101.1739 -DE/DX = 0.0 ! ! D20 D(12,2,3,8) -115.1479 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) 0.001 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6663 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.454 -DE/DX = 0.0 ! ! D24 D(12,2,9,1) 109.4372 -DE/DX = 0.0 ! ! D25 D(3,2,12,11) -56.5243 -DE/DX = 0.0 ! ! D26 D(3,2,12,13) 64.8992 -DE/DX = 0.0 ! ! D27 D(3,2,12,18) -178.4077 -DE/DX = 0.0 ! ! D28 D(5,2,12,11) 71.9748 -DE/DX = 0.0 ! ! D29 D(5,2,12,13) -166.6018 -DE/DX = 0.0 ! ! D30 D(5,2,12,18) -49.9086 -DE/DX = 0.0 ! ! D31 D(9,2,12,11) -173.0799 -DE/DX = 0.0 ! ! D32 D(9,2,12,13) -51.6564 -DE/DX = 0.0 ! ! D33 D(9,2,12,18) 65.0367 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6666 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4571 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) -109.4348 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) 56.5207 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) -64.904 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) 178.4038 -DE/DX = 0.0 ! ! D40 D(6,3,15,10) -71.9793 -DE/DX = 0.0 ! ! D41 D(6,3,15,14) 166.5959 -DE/DX = 0.0 ! ! D42 D(6,3,15,21) 49.9038 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) 173.0751 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) 51.6503 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) -65.0418 -DE/DX = 0.0 ! ! D46 D(1,4,19,13) 72.6273 -DE/DX = 0.0 ! ! D47 D(20,4,19,13) -26.0384 -DE/DX = 0.0 ! ! D48 D(1,4,20,14) -72.6538 -DE/DX = 0.0 ! ! D49 D(19,4,20,14) 26.0271 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0011 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 166.1602 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -166.1636 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) -0.0022 -DE/DX = 0.0 ! ! D54 D(11,10,15,3) -65.2451 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 34.4277 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -171.6758 -DE/DX = 0.0 ! ! D57 D(16,10,15,3) 100.845 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -159.4821 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -5.5856 -DE/DX = 0.0 ! ! D60 D(10,11,12,2) 65.253 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -34.4337 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 171.6781 -DE/DX = 0.0 ! ! D63 D(17,11,12,2) -100.8359 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 159.4774 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 5.5892 -DE/DX = 0.0 ! ! D66 D(2,12,13,14) -70.0195 -DE/DX = 0.0 ! ! D67 D(2,12,13,19) 54.9336 -DE/DX = 0.0 ! ! D68 D(2,12,13,23) 169.3638 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 32.6255 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.5786 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -87.9912 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -172.5682 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -47.615 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 66.8151 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) -0.0153 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.7402 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -119.7194 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.7765 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) -0.021 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.5195 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 119.6835 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.561 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) -0.0206 -DE/DX = 0.0 ! ! D84 D(12,13,19,4) -101.4771 -DE/DX = 0.0 ! ! D85 D(14,13,19,4) 24.0918 -DE/DX = 0.0 ! ! D86 D(23,13,19,4) 142.8034 -DE/DX = 0.0 ! ! D87 D(13,14,15,3) 70.0338 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -32.6014 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 172.5847 -DE/DX = 0.0 ! ! D90 D(20,14,15,3) -54.9168 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.552 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 47.6342 -DE/DX = 0.0 ! ! D93 D(22,14,15,3) -169.3465 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 88.0183 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -66.7956 -DE/DX = 0.0 ! ! D96 D(13,14,20,4) -24.0649 -DE/DX = 0.0 ! ! D97 D(15,14,20,4) 101.5001 -DE/DX = 0.0 ! ! D98 D(22,14,20,4) -142.7774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766220 -0.782278 -0.024102 2 6 0 -2.457727 -0.086798 -1.357012 3 6 0 -2.457883 -1.476019 -1.357743 4 1 0 -0.933881 -0.782828 1.061699 5 1 0 -2.737538 0.563647 -2.168885 6 1 0 -2.737869 -2.125577 -2.170267 7 1 0 0.310556 -0.782281 -0.238923 8 8 0 -1.374611 -1.929832 -0.608916 9 8 0 -1.374363 0.366010 -0.607709 10 6 0 -5.316189 -1.485068 -1.016566 11 6 0 -5.315913 -0.077314 -1.015880 12 6 0 -4.373488 0.582765 -0.242060 13 6 0 -3.926949 -0.003427 1.081789 14 6 0 -3.927045 -1.561603 1.080954 15 6 0 -4.374013 -2.146292 -0.243413 16 1 0 -5.881888 -2.025102 -1.773364 17 1 0 -5.881371 0.463678 -1.772173 18 1 0 -4.271006 1.662963 -0.335560 19 1 0 -2.944031 0.400813 1.347661 20 1 0 -2.944089 -1.966267 1.346029 21 1 0 -4.271959 -3.226435 -0.338021 22 1 0 -4.616325 -1.924802 1.855893 23 1 0 -4.616467 0.359015 1.856873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263081 0.000000 3 C 2.263095 1.389221 0.000000 4 H 1.098670 2.942232 2.942244 0.000000 5 H 3.209003 1.077270 2.212780 3.937365 0.000000 6 H 3.209030 2.212800 1.077271 3.937379 2.689225 7 H 1.097996 3.065487 3.065499 1.800068 3.850604 8 O 1.424439 2.264854 1.392898 2.073841 3.241683 9 O 1.424430 1.392899 2.264870 2.073832 2.081964 10 C 4.709683 3.200292 2.878611 4.900710 3.489200 11 C 4.709596 2.878487 3.200247 4.900642 2.896251 12 C 3.863059 2.315507 3.025373 3.923714 2.527717 13 C 3.437996 2.848388 3.205932 3.092948 3.507585 14 C 3.437922 3.205873 2.848333 3.092878 4.061166 15 C 3.863262 3.025519 2.315718 3.923883 3.705302 16 H 5.547484 3.956671 3.492570 5.836403 4.092065 17 H 5.547335 3.492380 3.956570 5.836289 3.170341 18 H 4.284826 2.719009 3.766362 4.366994 2.630799 19 H 2.832719 2.790969 3.328370 2.350209 3.526365 20 H 2.832349 3.327969 2.790542 2.349959 4.335637 21 H 4.285166 3.766576 2.719313 4.367287 4.480093 22 H 4.434303 4.284922 3.897144 3.936400 5.091273 23 H 4.434526 3.897174 4.284926 3.936693 4.447356 6 7 8 9 10 6 H 0.000000 7 H 3.850640 0.000000 8 O 2.081971 2.072090 0.000000 9 O 3.241719 2.072083 2.295842 0.000000 10 C 2.896379 5.723540 3.987484 4.373974 0.000000 11 C 3.489169 5.723443 4.373934 3.987349 1.407754 12 C 3.705178 4.878897 3.929502 3.029098 2.400933 13 C 4.061195 4.506368 3.617175 3.083275 2.920333 14 C 3.507512 4.506294 3.083208 3.617106 2.516976 15 C 2.527877 4.879112 3.029333 3.929665 1.386607 16 H 3.170565 6.499652 4.656239 5.233923 1.088299 17 H 4.091983 6.499479 5.233826 4.656032 2.165175 18 H 4.479921 5.194158 4.622986 3.185387 3.386189 19 H 4.336008 3.809107 3.423913 2.507696 3.843599 20 H 3.525939 3.808755 2.507269 3.423543 3.382347 21 H 2.631054 5.194531 3.185779 4.623251 2.140840 22 H 4.447344 5.474282 4.072348 4.671988 2.989013 23 H 5.091187 5.474530 4.672105 4.072524 3.485242 11 12 13 14 15 11 C 0.000000 12 C 1.386602 0.000000 13 C 2.516921 1.515122 0.000000 14 C 2.920407 2.558905 1.558177 0.000000 15 C 2.400947 2.729056 2.558886 1.515120 0.000000 16 H 2.165176 3.379516 4.007600 3.490469 2.151540 17 H 1.088299 2.151543 3.490423 4.007679 3.379523 18 H 2.140848 1.089070 2.214522 3.538735 3.811761 19 H 3.382418 2.145616 1.095548 2.211001 3.326275 20 H 3.843475 3.326074 2.211013 1.095545 2.145557 21 H 3.386191 3.811760 3.538739 2.214524 1.089071 22 H 3.485644 3.278455 2.183153 1.098886 2.124819 23 H 2.988698 2.124764 1.098888 2.183147 3.278193 16 17 18 19 20 16 H 0.000000 17 H 2.488780 0.000000 18 H 4.273645 2.468890 0.000000 19 H 4.925125 4.285473 2.487391 0.000000 20 H 4.285410 4.924981 4.214233 2.367080 0.000000 21 H 2.468862 4.273632 4.889398 4.214480 2.487426 22 H 3.844894 4.524162 4.218266 2.909184 1.748729 23 H 4.523707 3.844595 2.574176 1.748739 2.909424 21 22 23 21 H 0.000000 22 H 2.574120 0.000000 23 H 4.218021 2.283818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404051 -0.000060 0.418702 2 6 0 0.758508 0.694692 -0.970918 3 6 0 0.758501 -0.694529 -0.971073 4 1 0 2.199781 -0.000176 1.498215 5 1 0 0.506245 1.344771 -1.792058 6 1 0 0.506200 -1.344454 -1.792326 7 1 0 3.487474 -0.000041 0.240404 8 8 0 1.815880 -1.147919 -0.185865 9 8 0 1.815882 1.147923 -0.185610 10 6 0 -2.109705 -0.703732 -0.726712 11 6 0 -2.109577 0.704023 -0.726606 12 6 0 -1.193909 1.364520 0.078354 13 6 0 -0.792325 0.778924 1.416787 14 6 0 -0.792254 -0.779253 1.416601 15 6 0 -1.194144 -1.364537 0.078126 16 1 0 -2.649448 -1.244138 -1.501975 17 1 0 -2.649193 1.244642 -1.501809 18 1 0 -1.088421 2.444690 -0.012080 19 1 0 0.181008 1.183376 1.715564 20 1 0 0.181216 -1.183704 1.714922 21 1 0 -1.088854 -2.444708 -0.012526 22 1 0 -1.507304 -1.142201 2.167947 23 1 0 -1.507683 1.141617 2.167967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100590 1.0127522 0.9486925 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669073 -0.058176 -0.058174 0.360618 0.005649 0.005649 2 C -0.058176 4.923714 0.490220 0.004888 0.381034 -0.042178 3 C -0.058174 0.490220 4.923717 0.004888 -0.042178 0.381031 4 H 0.360618 0.004888 0.004888 0.665551 -0.000394 -0.000394 5 H 0.005649 0.381034 -0.042178 -0.000394 0.540700 -0.000192 6 H 0.005649 -0.042178 0.381031 -0.000394 -0.000192 0.540690 7 H 0.366229 0.003982 0.003983 -0.072751 0.000081 0.000081 8 O 0.255652 -0.039178 0.230650 -0.050948 0.002500 -0.036732 9 O 0.255655 0.230647 -0.039176 -0.050949 -0.036732 0.002500 10 C -0.000126 -0.022830 -0.016884 -0.000062 0.002106 -0.004214 11 C -0.000126 -0.016904 -0.022839 -0.000062 -0.004215 0.002107 12 C 0.000260 0.109668 -0.006325 0.000715 -0.018631 0.001041 13 C -0.000449 -0.004126 -0.014423 0.000521 0.000462 0.000286 14 C -0.000449 -0.014419 -0.004115 0.000523 0.000286 0.000460 15 C 0.000260 -0.006325 0.109651 0.000715 0.001041 -0.018621 16 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 H -0.000038 -0.008905 0.001100 0.000009 -0.000381 -0.000034 19 H -0.000291 -0.010500 0.000554 -0.001802 0.000522 -0.000050 20 H -0.000292 0.000553 -0.010515 -0.001806 -0.000050 0.000523 21 H -0.000038 0.001099 -0.008900 0.000009 -0.000034 -0.000379 22 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 23 H -0.000014 0.002065 0.000341 0.000088 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.366229 0.255652 0.255655 -0.000126 -0.000126 0.000260 2 C 0.003982 -0.039178 0.230647 -0.022830 -0.016904 0.109668 3 C 0.003983 0.230650 -0.039176 -0.016884 -0.022839 -0.006325 4 H -0.072751 -0.050948 -0.050949 -0.000062 -0.000062 0.000715 5 H 0.000081 0.002500 -0.036732 0.002106 -0.004215 -0.018631 6 H 0.000081 -0.036732 0.002500 -0.004214 0.002107 0.001041 7 H 0.618286 -0.035468 -0.035469 0.000006 0.000006 -0.000074 8 O -0.035468 8.190560 -0.042486 0.000580 0.000474 -0.000389 9 O -0.035469 -0.042486 8.190573 0.000474 0.000580 -0.010800 10 C 0.000006 0.000580 0.000474 4.906197 0.509929 -0.043944 11 C 0.000006 0.000474 0.000580 0.509929 4.906265 0.553400 12 C -0.000074 -0.000389 -0.010800 -0.043944 0.553400 4.999290 13 C 0.000066 0.000321 -0.004492 -0.031229 -0.023518 0.374473 14 C 0.000065 -0.004502 0.000320 -0.023519 -0.031232 -0.033020 15 C -0.000074 -0.010794 -0.000388 0.553433 -0.043943 -0.022711 16 H 0.000000 -0.000014 0.000001 0.367130 -0.051752 0.006077 17 H 0.000000 0.000001 -0.000014 -0.051750 0.367131 -0.052128 18 H 0.000000 -0.000011 0.000524 0.007379 -0.042416 0.361915 19 H 0.000259 0.000123 0.013072 0.001073 0.003494 -0.033811 20 H 0.000259 0.013086 0.000124 0.003492 0.001074 0.001387 21 H 0.000000 0.000523 -0.000011 -0.042415 0.007379 0.000137 22 H -0.000002 0.000029 -0.000028 -0.005860 0.001687 0.002385 23 H -0.000002 -0.000028 0.000029 0.001689 -0.005866 -0.039438 13 14 15 16 17 18 1 C -0.000449 -0.000449 0.000260 0.000000 0.000000 -0.000038 2 C -0.004126 -0.014419 -0.006325 -0.000074 0.000631 -0.008905 3 C -0.014423 -0.004115 0.109651 0.000631 -0.000074 0.001100 4 H 0.000521 0.000523 0.000715 0.000000 0.000000 0.000009 5 H 0.000462 0.000286 0.001041 0.000020 0.000298 -0.000381 6 H 0.000286 0.000460 -0.018621 0.000298 0.000020 -0.000034 7 H 0.000066 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O 0.000321 -0.004502 -0.010794 -0.000014 0.000001 -0.000011 9 O -0.004492 0.000320 -0.000388 0.000001 -0.000014 0.000524 10 C -0.031229 -0.023519 0.553433 0.367130 -0.051750 0.007379 11 C -0.023518 -0.031232 -0.043943 -0.051752 0.367131 -0.042416 12 C 0.374473 -0.033020 -0.022711 0.006077 -0.052128 0.361915 13 C 5.060580 0.333679 -0.033027 -0.000156 0.005698 -0.051199 14 C 0.333679 5.060601 0.374478 0.005698 -0.000156 0.005215 15 C -0.033027 0.374478 4.999248 -0.052126 0.006077 0.000137 16 H -0.000156 0.005698 -0.052126 0.624219 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006077 -0.007408 0.624218 -0.007994 18 H -0.051199 0.005215 0.000137 -0.000145 -0.007994 0.613631 19 H 0.352752 -0.027677 0.001390 0.000017 -0.000199 -0.000667 20 H -0.027675 0.352741 -0.033822 -0.000199 0.000017 -0.000156 21 H 0.005215 -0.051200 0.361913 -0.007995 -0.000145 -0.000004 22 H -0.034061 0.375818 -0.039430 -0.000050 -0.000001 -0.000112 23 H 0.375820 -0.034060 0.002383 -0.000001 -0.000050 -0.000655 19 20 21 22 23 1 C -0.000291 -0.000292 -0.000038 -0.000014 -0.000014 2 C -0.010500 0.000553 0.001099 0.000341 0.002065 3 C 0.000554 -0.010515 -0.008900 0.002064 0.000341 4 H -0.001802 -0.001806 0.000009 0.000088 0.000088 5 H 0.000522 -0.000050 -0.000034 0.000003 -0.000059 6 H -0.000050 0.000523 -0.000379 -0.000059 0.000003 7 H 0.000259 0.000259 0.000000 -0.000002 -0.000002 8 O 0.000123 0.013086 0.000523 0.000029 -0.000028 9 O 0.013072 0.000124 -0.000011 -0.000028 0.000029 10 C 0.001073 0.003492 -0.042415 -0.005860 0.001689 11 C 0.003494 0.001074 0.007379 0.001687 -0.005866 12 C -0.033811 0.001387 0.000137 0.002385 -0.039438 13 C 0.352752 -0.027675 0.005215 -0.034061 0.375820 14 C -0.027677 0.352741 -0.051200 0.375818 -0.034060 15 C 0.001390 -0.033822 0.361913 -0.039430 0.002383 16 H 0.000017 -0.000199 -0.007995 -0.000050 -0.000001 17 H -0.000199 0.000017 -0.000145 -0.000001 -0.000050 18 H -0.000667 -0.000156 -0.000004 -0.000112 -0.000655 19 H 0.605942 -0.012412 -0.000156 0.004404 -0.042567 20 H -0.012412 0.605954 -0.000665 -0.042570 0.004406 21 H -0.000156 -0.000665 0.613633 -0.000657 -0.000112 22 H 0.004404 -0.042570 -0.000657 0.602096 -0.012447 23 H -0.042567 0.004406 -0.000112 -0.012447 0.602093 Mulliken charges: 1 1 C 0.199142 2 C 0.074772 3 C 0.074774 4 H 0.140552 5 H 0.168165 6 H 0.168164 7 H 0.150538 8 O -0.473951 9 O -0.473953 10 C -0.110655 11 C -0.110652 12 C -0.149479 13 C -0.285516 14 C -0.285534 15 C -0.149465 16 H 0.115828 17 H 0.115826 18 H 0.122809 19 H 0.146531 20 H 0.146545 21 H 0.122802 22 H 0.146374 23 H 0.146382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490232 2 C 0.242937 3 C 0.242937 8 O -0.473951 9 O -0.473953 10 C 0.005174 11 C 0.005174 12 C -0.026670 13 C 0.007397 14 C 0.007386 15 C -0.026663 Electronic spatial extent (au): = 1462.8657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= 0.0001 XZ= 2.5925 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= 2.5925 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3307 YYY= 0.0013 ZZZ= -4.5902 XYY= -4.5858 XXY= -0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= -0.0003 YYZ= -4.6297 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3299 YYYY= -454.0203 ZZZZ= -400.8114 XXXY= -0.0008 XXXZ= 25.2476 YYYX= 0.0023 YYYZ= -0.0012 ZZZX= -1.4230 ZZZY= 0.0020 XXYY= -270.3032 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= -0.0019 YYXZ= 2.4754 ZZXY= 0.0008 N-N= 6.505347613892D+02 E-N=-2.466038025901D+03 KE= 4.958567295540D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C9H12O2|VRT114|22-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7662203376 ,-0.7822777125,-0.0241022348|C,-2.457727233,-0.0867978997,-1.357011957 6|C,-2.4578829839,-1.4760186714,-1.357743117|H,-0.9338807028,-0.782827 8084,1.0616992023|H,-2.7375375283,0.5636470404,-2.1688849492|H,-2.7378 688704,-2.125577138,-2.1702668891|H,0.3105563938,-0.7822809816,-0.2389 233884|O,-1.374611121,-1.9298318038,-0.6089164075|O,-1.3743633344,0.36 60101352,-0.6077090161|C,-5.3161892677,-1.485068424,-1.0165661503|C,-5 .3159128024,-0.077314139,-1.0158796282|C,-4.3734883399,0.5827645515,-0 .2420602695|C,-3.9269493892,-0.0034266096,1.0817892491|C,-3.9270446343 ,-1.5616034286,1.0809538012|C,-4.3740126935,-2.1462915296,-0.243412760 4|H,-5.881887919,-2.0251021612,-1.7733637532|H,-5.8813709965,0.4636778 179,-1.7721732365|H,-4.2710064063,1.6629628505,-0.3355598058|H,-2.9440 310163,0.4008131152,1.3476605448|H,-2.9440887689,-1.9662666839,1.34602 88913|H,-4.2719588868,-3.226434639,-0.3380209807|H,-4.6163246939,-1.92 48022162,1.8558926656|H,-4.6164669575,0.3590154258,1.85687319||Version =EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=5.199e-009|RMSF=2.190e -006|Dipole=0.1110906,0.0000552,-0.1022969|Quadrupole=-1.0473403,-1.32 70382,2.3743784,-0.0008446,2.0477717,-0.0022113|PG=C01 [X(C9H12O2)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 22 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 13:52:57 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_ts_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7662203376,-0.7822777125,-0.0241022348 C,0,-2.457727233,-0.0867978997,-1.3570119576 C,0,-2.4578829839,-1.4760186714,-1.357743117 H,0,-0.9338807028,-0.7828278084,1.0616992023 H,0,-2.7375375283,0.5636470404,-2.1688849492 H,0,-2.7378688704,-2.125577138,-2.1702668891 H,0,0.3105563938,-0.7822809816,-0.2389233884 O,0,-1.374611121,-1.9298318038,-0.6089164075 O,0,-1.3743633344,0.3660101352,-0.6077090161 C,0,-5.3161892677,-1.485068424,-1.0165661503 C,0,-5.3159128024,-0.077314139,-1.0158796282 C,0,-4.3734883399,0.5827645515,-0.2420602695 C,0,-3.9269493892,-0.0034266096,1.0817892491 C,0,-3.9270446343,-1.5616034286,1.0809538012 C,0,-4.3740126935,-2.1462915296,-0.2434127604 H,0,-5.881887919,-2.0251021612,-1.7733637532 H,0,-5.8813709965,0.4636778179,-1.7721732365 H,0,-4.2710064063,1.6629628505,-0.3355598058 H,0,-2.9440310163,0.4008131152,1.3476605448 H,0,-2.9440887689,-1.9662666839,1.3460288913 H,0,-4.2719588868,-3.226434639,-0.3380209807 H,0,-4.6163246939,-1.9248022162,1.8558926656 H,0,-4.6164669575,0.3590154258,1.85687319 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.3502 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.35 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3866 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0955 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5151 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0955 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0604 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8871 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.887 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7872 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7873 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3904 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1112 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9931 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 106.8176 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2774 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 88.4755 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 106.8862 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1133 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9919 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 106.8151 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2779 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 88.4736 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 106.8887 calculate D2E/DX2 analytically ! ! A19 A(1,4,19) 104.5083 calculate D2E/DX2 analytically ! ! A20 A(1,4,20) 104.4993 calculate D2E/DX2 analytically ! ! A21 A(19,4,20) 60.4791 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8825 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8821 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4544 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 119.7792 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.2856 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4536 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 119.7791 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.2863 calculate D2E/DX2 analytically ! ! A30 A(2,12,11) 98.9722 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 93.7275 calculate D2E/DX2 analytically ! ! A32 A(2,12,18) 99.6492 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.2485 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.2229 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 115.5325 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.7311 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.4942 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 107.6833 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 111.6644 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 109.2789 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.6694 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.73 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 111.6655 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 109.2794 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.4899 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 107.6878 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.6689 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 98.9688 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 93.7166 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 99.656 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.2527 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.2217 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 115.5328 calculate D2E/DX2 analytically ! ! A54 A(4,19,13) 123.5054 calculate D2E/DX2 analytically ! ! A55 A(4,20,14) 123.5194 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,19) 148.6549 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,20) -148.6546 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) -90.3249 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,20) -27.6343 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,19) 27.6345 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,20) 90.325 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4233 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.3923 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0725 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4235 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.392 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0724 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.0026 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.6756 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,15) -101.1756 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.6784 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0002 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) 115.1487 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,6) 101.1739 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) -115.1479 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) 0.001 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6663 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.454 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) 109.4372 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) -56.5243 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) 64.8992 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) -178.4077 calculate D2E/DX2 analytically ! ! D28 D(5,2,12,11) 71.9748 calculate D2E/DX2 analytically ! ! D29 D(5,2,12,13) -166.6018 calculate D2E/DX2 analytically ! ! D30 D(5,2,12,18) -49.9086 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) -173.0799 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) -51.6564 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) 65.0367 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6666 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.4571 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) -109.4348 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) 56.5207 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) -64.904 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) 178.4038 calculate D2E/DX2 analytically ! ! D40 D(6,3,15,10) -71.9793 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,14) 166.5959 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,21) 49.9038 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) 173.0751 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) 51.6503 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) -65.0418 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,13) 72.6273 calculate D2E/DX2 analytically ! ! D47 D(20,4,19,13) -26.0384 calculate D2E/DX2 analytically ! ! D48 D(1,4,20,14) -72.6538 calculate D2E/DX2 analytically ! ! D49 D(19,4,20,14) 26.0271 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0011 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 166.1602 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -166.1636 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) -0.0022 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,3) -65.2451 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 34.4277 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -171.6758 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,3) 100.845 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -159.4821 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -5.5856 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,2) 65.253 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -34.4337 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 171.6781 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,2) -100.8359 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 159.4774 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 5.5892 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,14) -70.0195 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,19) 54.9336 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,23) 169.3638 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 32.6255 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.5786 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -87.9912 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -172.5682 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -47.615 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 66.8151 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) -0.0153 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.7402 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -119.7194 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.7765 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) -0.021 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.5195 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 119.6835 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.561 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) -0.0206 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,4) -101.4771 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,4) 24.0918 calculate D2E/DX2 analytically ! ! D86 D(23,13,19,4) 142.8034 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,3) 70.0338 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -32.6014 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 172.5847 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,3) -54.9168 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.552 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 47.6342 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,3) -169.3465 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 88.0183 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -66.7956 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,4) -24.0649 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,4) 101.5001 calculate D2E/DX2 analytically ! ! D98 D(22,14,20,4) -142.7774 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766220 -0.782278 -0.024102 2 6 0 -2.457727 -0.086798 -1.357012 3 6 0 -2.457883 -1.476019 -1.357743 4 1 0 -0.933881 -0.782828 1.061699 5 1 0 -2.737538 0.563647 -2.168885 6 1 0 -2.737869 -2.125577 -2.170267 7 1 0 0.310556 -0.782281 -0.238923 8 8 0 -1.374611 -1.929832 -0.608916 9 8 0 -1.374363 0.366010 -0.607709 10 6 0 -5.316189 -1.485068 -1.016566 11 6 0 -5.315913 -0.077314 -1.015880 12 6 0 -4.373488 0.582765 -0.242060 13 6 0 -3.926949 -0.003427 1.081789 14 6 0 -3.927045 -1.561603 1.080954 15 6 0 -4.374013 -2.146292 -0.243413 16 1 0 -5.881888 -2.025102 -1.773364 17 1 0 -5.881371 0.463678 -1.772173 18 1 0 -4.271006 1.662963 -0.335560 19 1 0 -2.944031 0.400813 1.347661 20 1 0 -2.944089 -1.966267 1.346029 21 1 0 -4.271959 -3.226435 -0.338021 22 1 0 -4.616325 -1.924802 1.855893 23 1 0 -4.616467 0.359015 1.856873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263081 0.000000 3 C 2.263095 1.389221 0.000000 4 H 1.098670 2.942232 2.942244 0.000000 5 H 3.209003 1.077270 2.212780 3.937365 0.000000 6 H 3.209030 2.212800 1.077271 3.937379 2.689225 7 H 1.097996 3.065487 3.065499 1.800068 3.850604 8 O 1.424439 2.264854 1.392898 2.073841 3.241683 9 O 1.424430 1.392899 2.264870 2.073832 2.081964 10 C 4.709683 3.200292 2.878611 4.900710 3.489200 11 C 4.709596 2.878487 3.200247 4.900642 2.896251 12 C 3.863059 2.315507 3.025373 3.923714 2.527717 13 C 3.437996 2.848388 3.205932 3.092948 3.507585 14 C 3.437922 3.205873 2.848333 3.092878 4.061166 15 C 3.863262 3.025519 2.315718 3.923883 3.705302 16 H 5.547484 3.956671 3.492570 5.836403 4.092065 17 H 5.547335 3.492380 3.956570 5.836289 3.170341 18 H 4.284826 2.719009 3.766362 4.366994 2.630799 19 H 2.832719 2.790969 3.328370 2.350209 3.526365 20 H 2.832349 3.327969 2.790542 2.349959 4.335637 21 H 4.285166 3.766576 2.719313 4.367287 4.480093 22 H 4.434303 4.284922 3.897144 3.936400 5.091273 23 H 4.434526 3.897174 4.284926 3.936693 4.447356 6 7 8 9 10 6 H 0.000000 7 H 3.850640 0.000000 8 O 2.081971 2.072090 0.000000 9 O 3.241719 2.072083 2.295842 0.000000 10 C 2.896379 5.723540 3.987484 4.373974 0.000000 11 C 3.489169 5.723443 4.373934 3.987349 1.407754 12 C 3.705178 4.878897 3.929502 3.029098 2.400933 13 C 4.061195 4.506368 3.617175 3.083275 2.920333 14 C 3.507512 4.506294 3.083208 3.617106 2.516976 15 C 2.527877 4.879112 3.029333 3.929665 1.386607 16 H 3.170565 6.499652 4.656239 5.233923 1.088299 17 H 4.091983 6.499479 5.233826 4.656032 2.165175 18 H 4.479921 5.194158 4.622986 3.185387 3.386189 19 H 4.336008 3.809107 3.423913 2.507696 3.843599 20 H 3.525939 3.808755 2.507269 3.423543 3.382347 21 H 2.631054 5.194531 3.185779 4.623251 2.140840 22 H 4.447344 5.474282 4.072348 4.671988 2.989013 23 H 5.091187 5.474530 4.672105 4.072524 3.485242 11 12 13 14 15 11 C 0.000000 12 C 1.386602 0.000000 13 C 2.516921 1.515122 0.000000 14 C 2.920407 2.558905 1.558177 0.000000 15 C 2.400947 2.729056 2.558886 1.515120 0.000000 16 H 2.165176 3.379516 4.007600 3.490469 2.151540 17 H 1.088299 2.151543 3.490423 4.007679 3.379523 18 H 2.140848 1.089070 2.214522 3.538735 3.811761 19 H 3.382418 2.145616 1.095548 2.211001 3.326275 20 H 3.843475 3.326074 2.211013 1.095545 2.145557 21 H 3.386191 3.811760 3.538739 2.214524 1.089071 22 H 3.485644 3.278455 2.183153 1.098886 2.124819 23 H 2.988698 2.124764 1.098888 2.183147 3.278193 16 17 18 19 20 16 H 0.000000 17 H 2.488780 0.000000 18 H 4.273645 2.468890 0.000000 19 H 4.925125 4.285473 2.487391 0.000000 20 H 4.285410 4.924981 4.214233 2.367080 0.000000 21 H 2.468862 4.273632 4.889398 4.214480 2.487426 22 H 3.844894 4.524162 4.218266 2.909184 1.748729 23 H 4.523707 3.844595 2.574176 1.748739 2.909424 21 22 23 21 H 0.000000 22 H 2.574120 0.000000 23 H 4.218021 2.283818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404051 -0.000060 0.418702 2 6 0 0.758508 0.694692 -0.970918 3 6 0 0.758501 -0.694529 -0.971073 4 1 0 2.199781 -0.000176 1.498215 5 1 0 0.506245 1.344771 -1.792058 6 1 0 0.506200 -1.344454 -1.792326 7 1 0 3.487474 -0.000041 0.240404 8 8 0 1.815880 -1.147919 -0.185865 9 8 0 1.815882 1.147923 -0.185610 10 6 0 -2.109705 -0.703732 -0.726712 11 6 0 -2.109577 0.704023 -0.726606 12 6 0 -1.193909 1.364520 0.078354 13 6 0 -0.792325 0.778924 1.416787 14 6 0 -0.792254 -0.779253 1.416601 15 6 0 -1.194144 -1.364537 0.078126 16 1 0 -2.649448 -1.244138 -1.501975 17 1 0 -2.649193 1.244642 -1.501809 18 1 0 -1.088421 2.444690 -0.012080 19 1 0 0.181008 1.183376 1.715564 20 1 0 0.181216 -1.183704 1.714922 21 1 0 -1.088854 -2.444708 -0.012526 22 1 0 -1.507304 -1.142201 2.167947 23 1 0 -1.507683 1.141617 2.167967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100590 1.0127522 0.9486925 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5347613892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.07D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669072 -0.058176 -0.058174 0.360618 0.005649 0.005649 2 C -0.058176 4.923714 0.490220 0.004888 0.381034 -0.042178 3 C -0.058174 0.490220 4.923717 0.004888 -0.042178 0.381031 4 H 0.360618 0.004888 0.004888 0.665552 -0.000394 -0.000394 5 H 0.005649 0.381034 -0.042178 -0.000394 0.540700 -0.000192 6 H 0.005649 -0.042178 0.381031 -0.000394 -0.000192 0.540690 7 H 0.366229 0.003982 0.003983 -0.072751 0.000081 0.000081 8 O 0.255652 -0.039178 0.230650 -0.050948 0.002500 -0.036732 9 O 0.255655 0.230647 -0.039176 -0.050949 -0.036733 0.002500 10 C -0.000126 -0.022830 -0.016884 -0.000062 0.002106 -0.004214 11 C -0.000126 -0.016904 -0.022839 -0.000062 -0.004215 0.002107 12 C 0.000260 0.109668 -0.006325 0.000715 -0.018631 0.001041 13 C -0.000449 -0.004126 -0.014423 0.000521 0.000462 0.000286 14 C -0.000449 -0.014419 -0.004115 0.000523 0.000286 0.000460 15 C 0.000260 -0.006325 0.109651 0.000715 0.001041 -0.018621 16 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 H -0.000038 -0.008905 0.001100 0.000009 -0.000381 -0.000034 19 H -0.000291 -0.010500 0.000554 -0.001802 0.000522 -0.000050 20 H -0.000292 0.000553 -0.010515 -0.001806 -0.000050 0.000523 21 H -0.000038 0.001099 -0.008900 0.000009 -0.000034 -0.000379 22 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 23 H -0.000014 0.002065 0.000341 0.000088 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.366229 0.255652 0.255655 -0.000126 -0.000126 0.000260 2 C 0.003982 -0.039178 0.230647 -0.022830 -0.016904 0.109668 3 C 0.003983 0.230650 -0.039176 -0.016884 -0.022839 -0.006325 4 H -0.072751 -0.050948 -0.050949 -0.000062 -0.000062 0.000715 5 H 0.000081 0.002500 -0.036733 0.002106 -0.004215 -0.018631 6 H 0.000081 -0.036732 0.002500 -0.004214 0.002107 0.001041 7 H 0.618286 -0.035468 -0.035469 0.000006 0.000006 -0.000074 8 O -0.035468 8.190559 -0.042486 0.000580 0.000474 -0.000389 9 O -0.035469 -0.042486 8.190573 0.000474 0.000580 -0.010800 10 C 0.000006 0.000580 0.000474 4.906197 0.509929 -0.043944 11 C 0.000006 0.000474 0.000580 0.509929 4.906266 0.553400 12 C -0.000074 -0.000389 -0.010800 -0.043944 0.553400 4.999290 13 C 0.000066 0.000321 -0.004492 -0.031229 -0.023518 0.374473 14 C 0.000065 -0.004502 0.000320 -0.023519 -0.031232 -0.033020 15 C -0.000074 -0.010794 -0.000388 0.553433 -0.043943 -0.022711 16 H 0.000000 -0.000014 0.000001 0.367130 -0.051752 0.006077 17 H 0.000000 0.000001 -0.000014 -0.051750 0.367131 -0.052128 18 H 0.000000 -0.000011 0.000524 0.007379 -0.042416 0.361915 19 H 0.000259 0.000123 0.013072 0.001073 0.003494 -0.033811 20 H 0.000259 0.013086 0.000124 0.003492 0.001074 0.001387 21 H 0.000000 0.000523 -0.000011 -0.042415 0.007379 0.000137 22 H -0.000002 0.000029 -0.000028 -0.005860 0.001687 0.002385 23 H -0.000002 -0.000028 0.000029 0.001689 -0.005866 -0.039438 13 14 15 16 17 18 1 C -0.000449 -0.000449 0.000260 0.000000 0.000000 -0.000038 2 C -0.004126 -0.014419 -0.006325 -0.000074 0.000631 -0.008905 3 C -0.014423 -0.004115 0.109651 0.000631 -0.000074 0.001100 4 H 0.000521 0.000523 0.000715 0.000000 0.000000 0.000009 5 H 0.000462 0.000286 0.001041 0.000020 0.000298 -0.000381 6 H 0.000286 0.000460 -0.018621 0.000298 0.000020 -0.000034 7 H 0.000066 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O 0.000321 -0.004502 -0.010794 -0.000014 0.000001 -0.000011 9 O -0.004492 0.000320 -0.000388 0.000001 -0.000014 0.000524 10 C -0.031229 -0.023519 0.553433 0.367130 -0.051750 0.007379 11 C -0.023518 -0.031232 -0.043943 -0.051752 0.367131 -0.042416 12 C 0.374473 -0.033020 -0.022711 0.006077 -0.052128 0.361915 13 C 5.060579 0.333679 -0.033027 -0.000156 0.005698 -0.051199 14 C 0.333679 5.060601 0.374478 0.005698 -0.000156 0.005215 15 C -0.033027 0.374478 4.999248 -0.052126 0.006077 0.000137 16 H -0.000156 0.005698 -0.052126 0.624219 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006077 -0.007408 0.624218 -0.007994 18 H -0.051199 0.005215 0.000137 -0.000145 -0.007994 0.613631 19 H 0.352752 -0.027677 0.001390 0.000017 -0.000199 -0.000667 20 H -0.027675 0.352741 -0.033822 -0.000199 0.000017 -0.000156 21 H 0.005215 -0.051200 0.361913 -0.007995 -0.000145 -0.000004 22 H -0.034061 0.375818 -0.039430 -0.000050 -0.000001 -0.000112 23 H 0.375820 -0.034060 0.002383 -0.000001 -0.000050 -0.000655 19 20 21 22 23 1 C -0.000291 -0.000292 -0.000038 -0.000014 -0.000014 2 C -0.010500 0.000553 0.001099 0.000341 0.002065 3 C 0.000554 -0.010515 -0.008900 0.002064 0.000341 4 H -0.001802 -0.001806 0.000009 0.000088 0.000088 5 H 0.000522 -0.000050 -0.000034 0.000003 -0.000059 6 H -0.000050 0.000523 -0.000379 -0.000059 0.000003 7 H 0.000259 0.000259 0.000000 -0.000002 -0.000002 8 O 0.000123 0.013086 0.000523 0.000029 -0.000028 9 O 0.013072 0.000124 -0.000011 -0.000028 0.000029 10 C 0.001073 0.003492 -0.042415 -0.005860 0.001689 11 C 0.003494 0.001074 0.007379 0.001687 -0.005866 12 C -0.033811 0.001387 0.000137 0.002385 -0.039438 13 C 0.352752 -0.027675 0.005215 -0.034061 0.375820 14 C -0.027677 0.352741 -0.051200 0.375818 -0.034060 15 C 0.001390 -0.033822 0.361913 -0.039430 0.002383 16 H 0.000017 -0.000199 -0.007995 -0.000050 -0.000001 17 H -0.000199 0.000017 -0.000145 -0.000001 -0.000050 18 H -0.000667 -0.000156 -0.000004 -0.000112 -0.000655 19 H 0.605942 -0.012412 -0.000156 0.004404 -0.042567 20 H -0.012412 0.605954 -0.000665 -0.042570 0.004406 21 H -0.000156 -0.000665 0.613633 -0.000657 -0.000112 22 H 0.004404 -0.042570 -0.000657 0.602097 -0.012447 23 H -0.042567 0.004406 -0.000112 -0.012447 0.602093 Mulliken charges: 1 1 C 0.199142 2 C 0.074773 3 C 0.074774 4 H 0.140552 5 H 0.168165 6 H 0.168163 7 H 0.150538 8 O -0.473951 9 O -0.473953 10 C -0.110655 11 C -0.110653 12 C -0.149478 13 C -0.285516 14 C -0.285534 15 C -0.149465 16 H 0.115828 17 H 0.115826 18 H 0.122809 19 H 0.146531 20 H 0.146545 21 H 0.122802 22 H 0.146374 23 H 0.146382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490232 2 C 0.242937 3 C 0.242938 8 O -0.473951 9 O -0.473953 10 C 0.005174 11 C 0.005174 12 C -0.026670 13 C 0.007397 14 C 0.007386 15 C -0.026663 APT charges: 1 1 C 0.788416 2 C 0.345730 3 C 0.345745 4 H -0.070689 5 H 0.008168 6 H 0.008172 7 H -0.078333 8 O -0.678530 9 O -0.678474 10 C -0.099143 11 C -0.099233 12 C 0.123538 13 C 0.068951 14 C 0.068938 15 C 0.123490 16 H 0.001912 17 H 0.001912 18 H -0.027086 19 H -0.021304 20 H -0.021292 21 H -0.027094 22 H -0.041896 23 H -0.041898 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639394 2 C 0.353897 3 C 0.353917 8 O -0.678530 9 O -0.678474 10 C -0.097231 11 C -0.097320 12 C 0.096452 13 C 0.005748 14 C 0.005750 15 C 0.096396 Electronic spatial extent (au): = 1462.8657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= 0.0001 XZ= 2.5925 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= 2.5925 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3307 YYY= 0.0013 ZZZ= -4.5902 XYY= -4.5858 XXY= -0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= -0.0003 YYZ= -4.6297 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3301 YYYY= -454.0204 ZZZZ= -400.8115 XXXY= -0.0008 XXXZ= 25.2476 YYYX= 0.0023 YYYZ= -0.0012 ZZZX= -1.4230 ZZZY= 0.0020 XXYY= -270.3032 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= -0.0019 YYXZ= 2.4754 ZZXY= 0.0008 N-N= 6.505347613892D+02 E-N=-2.466038016021D+03 KE= 4.958567268387D+02 Exact polarizability: 121.186 0.000 96.577 6.401 -0.001 86.090 Approx polarizability: 204.011 -0.004 180.117 8.211 0.002 127.240 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 --- -528.8225 -6.6103 0.0005 0.0009 0.0011 1.1717 Low frequencies --- 12.4780 98.5354 123.3750 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5925416 5.1133323 9.0019103 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 -- -528.8225 98.5306 123.3715 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 -0.18 0.00 0.15 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 0.01 0.00 0.30 0.00 -0.67 0.00 0.06 5 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 6 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 7 1 0.04 0.00 0.01 0.00 0.18 0.00 -0.11 0.00 0.63 8 8 0.03 -0.02 0.03 0.03 0.08 0.15 0.09 0.01 -0.13 9 8 0.03 0.02 0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 10 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 11 6 -0.01 0.06 0.03 0.08 0.09 0.02 0.02 0.00 0.02 12 6 -0.33 0.08 0.14 0.19 -0.06 0.01 0.01 0.00 0.03 13 6 0.00 0.00 -0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 14 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 15 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 16 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 17 1 0.16 -0.01 -0.14 0.14 0.17 0.03 0.03 0.00 0.01 18 1 -0.16 0.06 0.05 0.31 -0.06 0.07 0.01 0.00 0.03 19 1 0.03 0.01 -0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 20 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 21 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 22 1 0.11 0.02 0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 23 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 4 5 6 A A A Frequencies -- 135.1427 173.0654 200.1009 Red. masses -- 4.5151 4.0357 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4418 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 3 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 4 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 5 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 6 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 7 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 8 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 9 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 10 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 11 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 12 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 14 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 15 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 16 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 17 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 18 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 19 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 20 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 21 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 22 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 23 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 7 8 9 A A A Frequencies -- 244.2598 278.3734 369.6638 Red. masses -- 6.9577 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 -0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 0.12 0.00 -0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 0.12 0.00 -0.16 4 1 0.00 -0.08 0.00 0.04 0.00 0.04 0.05 0.00 0.00 5 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 0.18 0.01 -0.17 6 1 0.22 -0.31 0.01 0.08 0.03 0.07 0.18 -0.01 -0.17 7 1 0.00 0.35 0.00 0.14 0.00 0.13 -0.01 0.00 -0.07 8 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 -0.03 -0.01 0.03 9 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 -0.03 0.01 0.03 10 6 0.02 0.12 -0.03 -0.25 0.00 0.08 -0.04 0.00 0.12 11 6 -0.02 0.12 0.03 -0.25 0.00 0.08 -0.04 0.00 0.12 12 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 0.12 -0.01 -0.04 13 6 -0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 0.04 14 6 0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 0.04 15 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 0.12 0.01 -0.04 16 1 0.02 0.14 -0.05 -0.46 0.00 0.23 -0.15 0.02 0.18 17 1 -0.02 0.14 0.05 -0.46 0.00 0.23 -0.15 -0.02 0.18 18 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 0.20 -0.03 -0.08 19 1 -0.05 0.10 0.06 0.01 0.00 -0.14 -0.19 -0.01 0.28 20 1 0.05 0.10 -0.06 0.01 0.00 -0.14 -0.19 0.01 0.28 21 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 0.20 0.03 -0.08 22 1 0.05 0.00 -0.07 0.02 0.01 -0.09 -0.32 0.00 -0.15 23 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 -0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 507.8228 539.4789 592.9145 Red. masses -- 4.7176 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5666 0.8390 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 3 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 4 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 5 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 6 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 7 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 9 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 10 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 11 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 12 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.11 -0.03 0.01 13 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 14 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 15 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.04 -0.01 16 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 17 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 18 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 19 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 20 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 21 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 22 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 23 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 13 14 15 A A A Frequencies -- 595.6408 707.3969 745.7542 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5964 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.00 0.01 0.13 0.00 0.13 2 6 -0.05 -0.02 0.07 -0.01 0.02 -0.03 -0.09 -0.02 -0.09 3 6 -0.05 0.02 0.07 -0.01 -0.02 -0.03 -0.09 0.02 -0.09 4 1 -0.02 0.00 -0.01 0.03 0.00 0.02 0.26 0.00 0.18 5 1 -0.20 0.00 0.14 0.26 -0.06 -0.19 0.14 0.22 0.04 6 1 -0.20 0.00 0.14 0.26 0.06 -0.19 0.14 -0.22 0.04 7 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.15 0.00 0.10 8 8 -0.01 0.00 -0.01 0.01 0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 0.14 -0.03 0.17 0.04 0.02 -0.04 -0.03 -0.01 0.04 11 6 0.14 0.03 0.17 0.04 -0.02 -0.04 -0.03 0.01 0.04 12 6 0.02 0.31 -0.02 -0.01 0.05 0.01 -0.01 0.01 0.01 13 6 -0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 14 6 -0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 15 6 0.02 -0.31 -0.02 -0.01 -0.05 0.01 -0.01 -0.01 0.01 16 1 0.03 0.21 0.08 -0.31 -0.03 0.24 0.27 0.07 -0.22 17 1 0.03 -0.21 0.08 -0.31 0.03 0.24 0.27 -0.07 -0.22 18 1 0.04 0.30 -0.09 -0.39 0.11 0.24 0.20 -0.02 -0.13 19 1 -0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 -0.04 -0.07 20 1 -0.09 0.04 0.04 0.00 0.02 0.02 0.03 0.04 -0.07 21 1 0.04 -0.30 -0.09 -0.39 -0.11 0.24 0.20 0.02 -0.13 22 1 -0.14 0.11 -0.20 0.01 -0.01 0.02 0.05 -0.04 0.05 23 1 -0.14 -0.11 -0.20 0.01 0.01 0.02 0.05 0.04 0.05 16 17 18 A A A Frequencies -- 782.8989 811.9929 834.9252 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7269 0.0033 19.2684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 3 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 4 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 5 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 6 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 8 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 9 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 10 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 11 6 -0.03 0.00 0.03 -0.10 0.04 0.03 -0.06 0.01 0.00 12 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 15 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 16 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 17 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 18 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 19 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.02 -0.05 20 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 21 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 22 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 23 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 19 20 21 A A A Frequencies -- 840.1805 855.6480 875.8246 Red. masses -- 2.2466 1.4309 3.2614 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 0.04 -0.04 -0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 6 1 0.04 0.04 -0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 7 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 10 6 -0.05 -0.01 -0.05 -0.01 0.01 0.04 0.04 0.02 -0.03 11 6 -0.05 0.01 -0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 12 6 -0.03 0.08 -0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 13 6 0.11 0.14 0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 14 6 0.11 -0.14 0.10 0.05 0.06 -0.08 0.02 0.01 0.01 15 6 -0.03 -0.08 -0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 16 1 -0.03 0.02 -0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 17 1 -0.03 -0.02 -0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 18 1 -0.01 0.07 -0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 19 1 -0.08 0.41 0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 20 1 -0.08 -0.41 0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 21 1 -0.01 -0.07 -0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 22 1 -0.21 0.15 -0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 23 1 -0.21 -0.15 -0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8035 948.6727 961.8719 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6128 48.4260 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 0.01 0.00 0.01 2 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 0.03 -0.03 3 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 -0.03 -0.03 4 1 0.00 0.05 0.00 0.00 0.19 0.00 0.02 0.00 0.01 5 1 -0.01 0.10 0.11 0.39 0.20 0.06 -0.12 0.20 0.15 6 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 -0.12 -0.20 0.15 7 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 0.01 -0.02 0.01 9 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 0.01 0.02 0.01 10 6 0.04 -0.04 0.04 0.02 0.01 -0.04 -0.03 0.03 0.04 11 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 -0.03 -0.03 0.04 12 6 0.02 0.12 -0.09 0.00 -0.03 0.02 0.05 -0.01 -0.06 13 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 0.04 0.02 14 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 -0.04 0.02 15 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 0.05 0.01 -0.06 16 1 0.22 -0.24 0.07 -0.22 0.03 0.11 0.25 0.10 -0.20 17 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 0.24 -0.10 -0.19 18 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 -0.50 0.07 0.15 19 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 0.03 -0.01 -0.01 20 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 0.03 0.01 -0.01 21 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 -0.50 -0.07 0.15 22 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 0.02 -0.15 -0.02 23 1 0.05 -0.20 0.21 0.00 0.05 -0.05 0.02 0.15 -0.02 25 26 27 A A A Frequencies -- 962.4940 1007.0744 1012.0950 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9677 19.6769 7.3884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 2 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 3 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 4 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 5 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 6 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 7 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 8 8 0.00 -0.02 0.00 0.05 -0.16 0.02 0.01 0.01 0.00 9 8 0.00 -0.02 0.00 0.05 0.17 0.02 -0.01 0.01 0.00 10 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 11 6 0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 12 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 13 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 14 6 0.02 0.04 -0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 15 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 16 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 17 1 -0.52 0.13 0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 18 1 0.13 -0.11 0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 19 1 0.02 0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 0.05 20 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 21 1 -0.13 -0.11 -0.01 0.23 0.00 -0.02 0.49 0.00 -0.34 22 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 23 1 0.06 0.07 0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 28 29 30 A A A Frequencies -- 1022.2367 1053.6332 1071.1422 Red. masses -- 2.7683 1.9941 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1906 5.9460 96.9480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 2 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 3 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 4 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 5 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 6 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 7 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 8 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 9 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 10 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 11 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 12 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 15 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 16 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 17 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 18 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 19 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 20 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 21 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 22 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 23 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 31 32 33 A A A Frequencies -- 1095.3054 1111.4547 1158.1957 Red. masses -- 3.1549 1.7231 1.4831 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6395 0.6254 6.9890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 4 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 5 1 0.58 -0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 6 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 7 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 8 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 9 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 10 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 11 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 12 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 13 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 15 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 16 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 17 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 18 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 19 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 20 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 21 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 22 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 23 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1184.5425 1184.7827 1206.1930 Red. masses -- 1.1409 1.1724 1.8402 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0247 0.0018 208.2120 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 2 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 3 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 4 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 5 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.31 0.31 0.18 6 1 0.00 -0.03 0.05 0.00 0.00 0.01 0.31 -0.31 0.18 7 1 0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 0.09 8 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 9 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 10 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 11 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 12 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 13 6 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 14 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 15 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 16 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 17 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 0.10 0.23 0.09 18 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 19 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 20 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 21 1 0.18 -0.02 0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 22 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 23 1 0.02 -0.03 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 37 38 39 A A A Frequencies -- 1208.1307 1236.3044 1298.8965 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2964 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 3 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 4 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 5 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 0.03 0.05 0.02 6 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 -0.03 0.05 -0.02 7 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 9 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 -0.02 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 0.02 15 6 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.00 0.01 16 1 0.00 0.01 0.00 0.05 -0.14 0.05 0.02 -0.02 0.00 17 1 0.00 0.01 0.00 0.05 0.14 0.05 -0.02 -0.02 0.00 18 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 0.01 0.01 0.04 19 1 0.00 0.01 0.00 -0.06 0.22 -0.21 -0.07 0.40 -0.14 20 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 0.07 0.40 0.14 21 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 -0.01 0.01 -0.04 22 1 0.00 -0.01 0.00 0.10 0.41 0.33 -0.04 -0.51 -0.21 23 1 0.00 -0.01 0.00 0.10 -0.41 0.33 0.04 -0.51 0.21 40 41 42 A A A Frequencies -- 1307.2833 1318.7109 1371.3556 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 4 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 7 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 8 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 11 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 12 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 13 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 14 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 15 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 16 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 17 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 18 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 19 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 20 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 21 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 22 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 23 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 43 44 45 A A A Frequencies -- 1403.4383 1453.8207 1464.5493 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0457 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 4 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 5 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 6 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 7 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 10 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 11 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 12 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 13 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 14 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 15 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 16 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 17 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 18 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 19 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 20 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 21 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 22 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 23 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 46 47 48 A A A Frequencies -- 1482.8107 1521.1471 1540.2827 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0278 1.3330 6.2110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 4 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 5 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 6 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 11 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 12 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 13 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 14 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 15 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 16 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 17 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 18 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 19 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 20 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 21 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 22 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 23 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 49 50 51 A A A Frequencies -- 1559.5845 1583.0464 1601.7097 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0773 7.1229 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 5 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 6 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 7 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 11 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 12 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 13 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 14 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 15 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 16 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 17 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 18 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 19 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 20 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 21 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 22 1 -0.28 0.09 -0.22 0.04 -0.03 0.03 -0.11 0.07 -0.09 23 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 52 53 54 A A A Frequencies -- 3017.4180 3020.9016 3036.3410 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5767 106.6142 72.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.00 -0.11 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 14 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.02 0.02 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 20 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 23 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 -0.45 0.21 0.45 55 56 57 A A A Frequencies -- 3061.2210 3069.1168 3087.3843 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5404 7.6585 35.9176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 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 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 19 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 20 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 21 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 22 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 23 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4896 3159.2509 3171.8841 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9199 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.02 0.02 0.03 11 6 0.02 -0.02 0.03 -0.01 0.01 -0.02 -0.02 0.02 -0.03 12 6 0.01 0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 16 1 0.25 0.25 0.35 0.15 0.15 0.21 -0.25 -0.25 -0.36 17 1 -0.25 0.25 -0.35 0.15 -0.15 0.21 0.25 -0.25 0.36 18 1 -0.05 -0.50 0.04 0.07 0.63 -0.06 -0.05 -0.49 0.04 19 1 -0.02 -0.01 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 20 1 0.02 -0.01 0.01 0.03 -0.01 0.01 0.01 0.00 0.01 21 1 0.05 -0.50 -0.04 0.07 -0.63 -0.06 0.05 -0.49 -0.04 22 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8080 3290.9057 3307.6443 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7683 0.0858 1.5880 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 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 6 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 944.861491782.016571902.34581 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00003 Z -0.01599 0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.0 (Joules/Mol) 121.69933 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.50 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.79 1072.97 1126.42 1168.28 1201.27 1208.83 1231.09 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429054D-73 -73.367488 -168.934885 Total V=0 0.689658D+16 15.838633 36.469801 Vib (Bot) 0.908451D-87 -87.041699 -200.420918 Vib (Bot) 1 0.208347D+01 0.318787 0.734035 Vib (Bot) 2 0.165513D+01 0.218832 0.503880 Vib (Bot) 3 0.150654D+01 0.177980 0.409815 Vib (Bot) 4 0.116328D+01 0.065683 0.151240 Vib (Bot) 5 0.996436D+00 -0.001551 -0.003571 Vib (Bot) 6 0.801186D+00 -0.096267 -0.221663 Vib (Bot) 7 0.691253D+00 -0.160363 -0.369250 Vib (Bot) 8 0.492612D+00 -0.307495 -0.708033 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135104 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224767 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146024D+03 2.164423 4.983768 Vib (V=0) 1 0.264263D+01 0.422036 0.971773 Vib (V=0) 2 0.222900D+01 0.348111 0.801555 Vib (V=0) 3 0.208734D+01 0.319594 0.735892 Vib (V=0) 4 0.176618D+01 0.247035 0.568819 Vib (V=0) 5 0.161485D+01 0.208131 0.479240 Vib (V=0) 6 0.144440D+01 0.159689 0.367697 Vib (V=0) 7 0.135313D+01 0.131339 0.302420 Vib (V=0) 8 0.120190D+01 0.079869 0.183905 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640665D+06 5.806631 13.370262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002120 -0.000001438 -0.000000707 2 6 -0.000009035 0.000003726 0.000000689 3 6 0.000002510 -0.000002171 -0.000001401 4 1 0.000000181 -0.000000513 -0.000002062 5 1 -0.000000355 0.000000665 -0.000000913 6 1 -0.000001420 0.000000673 0.000001068 7 1 -0.000000412 -0.000000636 -0.000000196 8 8 0.000001348 -0.000002683 0.000002180 9 8 0.000002522 0.000001278 -0.000001382 10 6 0.000003891 -0.000001648 0.000005237 11 6 -0.000004066 -0.000000538 -0.000001613 12 6 0.000005020 0.000000127 0.000000611 13 6 -0.000000608 -0.000000038 0.000004289 14 6 0.000000129 -0.000001359 -0.000001319 15 6 -0.000002999 0.000004421 -0.000001736 16 1 0.000000897 0.000000114 -0.000000845 17 1 0.000000559 -0.000000321 -0.000000302 18 1 -0.000001579 0.000000193 -0.000001345 19 1 -0.000000666 0.000001160 -0.000002446 20 1 0.000000428 -0.000000954 0.000002852 21 1 0.000001421 0.000000331 -0.000001797 22 1 -0.000001245 -0.000000652 -0.000000200 23 1 0.000001359 0.000000264 0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009035 RMS 0.000002182 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004728 RMS 0.000000886 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56541 0.56535 0.16959 -0.16958 -0.14496 D35 D15 D19 R5 D61 1 0.14494 0.11839 -0.11836 -0.11436 0.11054 Angle between quadratic step and forces= 74.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009142 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R3 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R4 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R5 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37567 0.00000 0.00000 0.00021 0.00021 4.37589 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37607 0.00000 0.00000 -0.00017 -0.00017 4.37590 R12 4.44125 0.00000 0.00000 -0.00009 -0.00009 4.44116 R13 4.44078 0.00000 0.00000 0.00038 0.00038 4.44116 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R23 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R25 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R26 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A2 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A8 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A9 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A10 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A11 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A12 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A13 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A14 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A15 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54413 A18 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A19 1.82401 0.00000 0.00000 -0.00003 -0.00003 1.82398 A20 1.82386 0.00000 0.00000 0.00013 0.00013 1.82398 A21 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A22 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A23 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A24 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A28 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A29 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A30 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A31 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A32 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A33 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A34 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A35 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A36 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A37 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A38 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A39 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A40 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A41 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A42 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A43 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A44 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A45 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A46 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A47 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A48 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A49 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A50 1.73933 0.00000 0.00000 -0.00009 -0.00009 1.73924 A51 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A52 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A53 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A54 2.15558 0.00000 0.00000 0.00010 0.00010 2.15568 A55 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 D1 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 D2 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 D3 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D4 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D5 0.48231 0.00000 0.00000 0.00000 0.00000 0.48232 D6 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D7 1.92725 0.00000 0.00000 -0.00005 -0.00005 1.92720 D8 -2.24087 0.00000 0.00000 -0.00005 -0.00005 -2.24092 D9 -0.15835 0.00000 0.00000 -0.00004 -0.00004 -0.15839 D10 -1.92725 0.00000 0.00000 0.00005 0.00005 -1.92720 D11 2.24086 0.00000 0.00000 0.00005 0.00005 2.24092 D12 0.15834 0.00000 0.00000 0.00005 0.00005 0.15839 D13 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D14 2.50761 0.00000 0.00000 0.00003 0.00003 2.50764 D15 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D16 -2.50766 0.00000 0.00000 0.00001 0.00001 -2.50765 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D19 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D20 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D21 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 -0.09889 0.00000 0.00000 -0.00003 -0.00003 -0.09893 D23 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D24 1.91004 0.00000 0.00000 -0.00003 -0.00003 1.91001 D25 -0.98653 0.00000 0.00000 0.00002 0.00002 -0.98652 D26 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D27 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D28 1.25620 0.00000 0.00000 0.00002 0.00002 1.25621 D29 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D30 -0.87107 0.00000 0.00000 0.00004 0.00004 -0.87103 D31 -3.02081 0.00000 0.00000 0.00001 0.00001 -3.02080 D32 -0.90157 0.00000 0.00000 0.00003 0.00003 -0.90154 D33 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D34 0.09890 0.00000 0.00000 0.00002 0.00002 0.09892 D35 2.69578 0.00000 0.00000 0.00001 0.00001 2.69580 D36 -1.91000 0.00000 0.00000 -0.00001 -0.00001 -1.91001 D37 0.98647 0.00000 0.00000 0.00004 0.00004 0.98652 D38 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D39 3.11373 0.00000 0.00000 0.00002 0.00002 3.11376 D40 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D41 2.90765 0.00000 0.00000 0.00006 0.00006 2.90771 D42 0.87099 0.00000 0.00000 0.00004 0.00004 0.87102 D43 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D44 0.90147 0.00000 0.00000 0.00007 0.00007 0.90154 D45 -1.13519 0.00000 0.00000 0.00005 0.00005 -1.13514 D46 1.26758 0.00000 0.00000 0.00018 0.00018 1.26777 D47 -0.45446 0.00000 0.00000 0.00003 0.00003 -0.45443 D48 -1.26805 0.00000 0.00000 0.00027 0.00027 -1.26777 D49 0.45426 0.00000 0.00000 0.00017 0.00017 0.45443 D50 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D51 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D52 -2.90010 0.00000 0.00000 0.00008 0.00008 -2.90002 D53 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D54 -1.13874 0.00000 0.00000 -0.00009 -0.00009 -1.13883 D55 0.60088 0.00000 0.00000 0.00005 0.00005 0.60092 D56 -2.99631 0.00000 0.00000 0.00001 0.00001 -2.99630 D57 1.76008 0.00000 0.00000 -0.00015 -0.00015 1.75993 D58 -2.78349 0.00000 0.00000 -0.00001 -0.00001 -2.78350 D59 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D60 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D61 -0.60098 0.00000 0.00000 0.00005 0.00005 -0.60093 D62 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D63 -1.75992 0.00000 0.00000 -0.00001 -0.00001 -1.75993 D64 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D65 0.09755 0.00000 0.00000 -0.00001 -0.00001 0.09754 D66 -1.22207 0.00000 0.00000 -0.00011 -0.00011 -1.22219 D67 0.95877 0.00000 0.00000 -0.00013 -0.00013 0.95864 D68 2.95596 0.00000 0.00000 -0.00014 -0.00014 2.95582 D69 0.56942 0.00000 0.00000 -0.00021 -0.00021 0.56921 D70 2.75027 0.00000 0.00000 -0.00023 -0.00023 2.75004 D71 -1.53574 0.00000 0.00000 -0.00023 -0.00023 -1.53597 D72 -3.01188 0.00000 0.00000 -0.00012 -0.00012 -3.01200 D73 -0.83104 0.00000 0.00000 -0.00014 -0.00014 -0.83118 D74 1.16614 0.00000 0.00000 -0.00014 -0.00014 1.16600 D75 -0.00027 0.00000 0.00000 0.00026 0.00026 0.00000 D76 2.15967 0.00000 0.00000 0.00031 0.00031 2.15999 D77 -2.08950 0.00000 0.00000 0.00031 0.00031 -2.08919 D78 -2.16031 0.00000 0.00000 0.00031 0.00031 -2.16000 D79 -0.00037 0.00000 0.00000 0.00036 0.00036 0.00000 D80 2.03365 0.00000 0.00000 0.00036 0.00036 2.03401 D81 2.08887 0.00000 0.00000 0.00031 0.00031 2.08918 D82 -2.03437 0.00000 0.00000 0.00036 0.00036 -2.03402 D83 -0.00036 0.00000 0.00000 0.00035 0.00035 0.00000 D84 -1.77111 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D85 0.42048 0.00000 0.00000 -0.00016 -0.00016 0.42032 D86 2.49239 0.00000 0.00000 -0.00015 -0.00015 2.49224 D87 1.22232 0.00000 0.00000 -0.00013 -0.00013 1.22219 D88 -0.56900 0.00000 0.00000 -0.00020 -0.00020 -0.56920 D89 3.01217 0.00000 0.00000 -0.00017 -0.00017 3.01200 D90 -0.95848 0.00000 0.00000 -0.00016 -0.00016 -0.95864 D91 -2.74980 0.00000 0.00000 -0.00023 -0.00023 -2.75003 D92 0.83137 0.00000 0.00000 -0.00020 -0.00020 0.83118 D93 -2.95565 0.00000 0.00000 -0.00016 -0.00016 -2.95581 D94 1.53621 0.00000 0.00000 -0.00023 -0.00023 1.53598 D95 -1.16580 0.00000 0.00000 -0.00020 -0.00020 -1.16600 D96 -0.42001 0.00000 0.00000 -0.00030 -0.00030 -0.42031 D97 1.77151 0.00000 0.00000 -0.00027 -0.00027 1.77124 D98 -2.49194 0.00000 0.00000 -0.00029 -0.00029 -2.49223 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.484935D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3157 -DE/DX = 0.0 ! ! R12 R(4,19) 2.3502 -DE/DX = 0.0 ! ! R13 R(4,20) 2.35 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0955 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0989 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0955 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0604 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8871 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7872 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7873 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3904 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1112 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9931 -DE/DX = 0.0 ! ! A9 A(3,2,12) 106.8176 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2774 -DE/DX = 0.0 ! ! A11 A(5,2,12) 88.4755 -DE/DX = 0.0 ! ! A12 A(9,2,12) 106.8862 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1133 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9919 -DE/DX = 0.0 ! ! A15 A(2,3,15) 106.8151 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2779 -DE/DX = 0.0 ! ! A17 A(6,3,15) 88.4736 -DE/DX = 0.0 ! ! A18 A(8,3,15) 106.8887 -DE/DX = 0.0 ! ! A19 A(1,4,19) 104.5083 -DE/DX = 0.0 ! ! A20 A(1,4,20) 104.4993 -DE/DX = 0.0 ! ! A21 A(19,4,20) 60.4791 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8825 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8821 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4544 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7792 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2856 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4536 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7791 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2863 -DE/DX = 0.0 ! ! A30 A(2,12,11) 98.9722 -DE/DX = 0.0 ! ! A31 A(2,12,13) 93.7275 -DE/DX = 0.0 ! ! A32 A(2,12,18) 99.6492 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2485 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2229 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5325 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7311 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.4942 -DE/DX = 0.0 ! ! A38 A(12,13,23) 107.6833 -DE/DX = 0.0 ! ! A39 A(14,13,19) 111.6644 -DE/DX = 0.0 ! ! A40 A(14,13,23) 109.2789 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6694 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.73 -DE/DX = 0.0 ! ! A43 A(13,14,20) 111.6655 -DE/DX = 0.0 ! ! A44 A(13,14,22) 109.2794 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.4899 -DE/DX = 0.0 ! ! A46 A(15,14,22) 107.6878 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6689 -DE/DX = 0.0 ! ! A48 A(3,15,10) 98.9688 -DE/DX = 0.0 ! ! A49 A(3,15,14) 93.7166 -DE/DX = 0.0 ! ! A50 A(3,15,21) 99.656 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2527 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2217 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5328 -DE/DX = 0.0 ! ! A54 A(4,19,13) 123.5054 -DE/DX = 0.0 ! ! A55 A(4,20,14) 123.5194 -DE/DX = 0.0 ! ! D1 D(7,1,4,19) 148.6549 -DE/DX = 0.0 ! ! D2 D(7,1,4,20) -148.6546 -DE/DX = 0.0 ! ! D3 D(8,1,4,19) -90.3249 -DE/DX = 0.0 ! ! D4 D(8,1,4,20) -27.6343 -DE/DX = 0.0 ! ! D5 D(9,1,4,19) 27.6345 -DE/DX = 0.0 ! ! D6 D(9,1,4,20) 90.325 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4233 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3923 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0725 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4235 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.392 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0724 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.0026 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6756 -DE/DX = 0.0 ! ! D15 D(5,2,3,15) -101.1756 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6784 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0002 -DE/DX = 0.0 ! ! D18 D(9,2,3,15) 115.1487 -DE/DX = 0.0 ! ! D19 D(12,2,3,6) 101.1739 -DE/DX = 0.0 ! ! D20 D(12,2,3,8) -115.1479 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) 0.001 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6663 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.454 -DE/DX = 0.0 ! ! D24 D(12,2,9,1) 109.4372 -DE/DX = 0.0 ! ! D25 D(3,2,12,11) -56.5243 -DE/DX = 0.0 ! ! D26 D(3,2,12,13) 64.8992 -DE/DX = 0.0 ! ! D27 D(3,2,12,18) -178.4077 -DE/DX = 0.0 ! ! D28 D(5,2,12,11) 71.9748 -DE/DX = 0.0 ! ! D29 D(5,2,12,13) -166.6018 -DE/DX = 0.0 ! ! D30 D(5,2,12,18) -49.9086 -DE/DX = 0.0 ! ! D31 D(9,2,12,11) -173.0799 -DE/DX = 0.0 ! ! D32 D(9,2,12,13) -51.6564 -DE/DX = 0.0 ! ! D33 D(9,2,12,18) 65.0367 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6666 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4571 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) -109.4348 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) 56.5207 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) -64.904 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) 178.4038 -DE/DX = 0.0 ! ! D40 D(6,3,15,10) -71.9793 -DE/DX = 0.0 ! ! D41 D(6,3,15,14) 166.5959 -DE/DX = 0.0 ! ! D42 D(6,3,15,21) 49.9038 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) 173.0751 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) 51.6503 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) -65.0418 -DE/DX = 0.0 ! ! D46 D(1,4,19,13) 72.6273 -DE/DX = 0.0 ! ! D47 D(20,4,19,13) -26.0384 -DE/DX = 0.0 ! ! D48 D(1,4,20,14) -72.6538 -DE/DX = 0.0 ! ! D49 D(19,4,20,14) 26.0271 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0011 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 166.1602 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -166.1636 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) -0.0022 -DE/DX = 0.0 ! ! D54 D(11,10,15,3) -65.2451 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 34.4277 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -171.6758 -DE/DX = 0.0 ! ! D57 D(16,10,15,3) 100.845 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -159.4821 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -5.5856 -DE/DX = 0.0 ! ! D60 D(10,11,12,2) 65.253 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -34.4337 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 171.6781 -DE/DX = 0.0 ! ! D63 D(17,11,12,2) -100.8359 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 159.4774 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 5.5892 -DE/DX = 0.0 ! ! D66 D(2,12,13,14) -70.0195 -DE/DX = 0.0 ! ! D67 D(2,12,13,19) 54.9336 -DE/DX = 0.0 ! ! D68 D(2,12,13,23) 169.3638 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 32.6255 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.5786 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -87.9912 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -172.5682 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -47.615 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 66.8151 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) -0.0153 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.7402 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -119.7194 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.7765 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) -0.021 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.5195 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 119.6835 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.561 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) -0.0206 -DE/DX = 0.0 ! ! D84 D(12,13,19,4) -101.4771 -DE/DX = 0.0 ! ! D85 D(14,13,19,4) 24.0918 -DE/DX = 0.0 ! ! D86 D(23,13,19,4) 142.8034 -DE/DX = 0.0 ! ! D87 D(13,14,15,3) 70.0338 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -32.6014 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 172.5847 -DE/DX = 0.0 ! ! D90 D(20,14,15,3) -54.9168 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.552 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 47.6342 -DE/DX = 0.0 ! ! D93 D(22,14,15,3) -169.3465 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 88.0183 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -66.7956 -DE/DX = 0.0 ! ! D96 D(13,14,20,4) -24.0649 -DE/DX = 0.0 ! ! D97 D(15,14,20,4) 101.5001 -DE/DX = 0.0 ! ! D98 D(22,14,20,4) -142.7774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C9H12O2|VRT114|22- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.7662203376,-0.7822777125,-0. 0241022348|C,-2.457727233,-0.0867978997,-1.3570119576|C,-2.4578829839, -1.4760186714,-1.357743117|H,-0.9338807028,-0.7828278084,1.0616992023| H,-2.7375375283,0.5636470404,-2.1688849492|H,-2.7378688704,-2.12557713 8,-2.1702668891|H,0.3105563938,-0.7822809816,-0.2389233884|O,-1.374611 121,-1.9298318038,-0.6089164075|O,-1.3743633344,0.3660101352,-0.607709 0161|C,-5.3161892677,-1.485068424,-1.0165661503|C,-5.3159128024,-0.077 314139,-1.0158796282|C,-4.3734883399,0.5827645515,-0.2420602695|C,-3.9 269493892,-0.0034266096,1.0817892491|C,-3.9270446343,-1.5616034286,1.0 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00000136,-0.00000026,-0.00000134|||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 12 minutes 31.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 14:05:28 2016.