Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15504. 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 26-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2 Opt to TS B3613G 1-3.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 -2.02304 0.70333 -0.70275 C -2.02344 -0.70299 -0.70261 C -1.09453 -1.35484 0.10115 C -1.09362 1.35483 0.10086 H -2.61748 1.24854 -1.42894 H -2.61822 -1.24798 -1.42871 H -0.93525 -2.4287 0.00832 H -0.93416 2.42869 0.00803 C -0.70321 0.7705 1.43446 H 0.28813 1.16026 1.74153 H -1.4221 1.14238 2.19425 C -0.70339 -0.77048 1.43451 H -1.42213 -1.14213 2.19456 H 0.28796 -1.16035 1.74143 O 1.69715 1.16494 -0.19838 C 2.36126 -0.00013 0.35918 H 3.40322 0.00006 0.01229 H 2.21829 -0.00048 1.44738 O 1.69741 -1.16511 -0.19899 C 0.62834 -0.70043 -0.99638 H 0.36788 -1.4166 -1.75233 C 0.62811 0.70041 -0.99613 H 0.36846 1.4165 -1.75251 Add virtual bond connecting atoms H18 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms C20 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C22 and C4 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.145 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,22) 2.1438 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,18) 2.2714 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.2711 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4523 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.4125 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0982 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0976 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4123 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0734 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4008 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9439 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1491 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1529 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9445 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1474 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1547 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6904 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1893 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 95.6114 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 114.8028 calculate D2E/DX2 analytically ! ! A11 A(7,3,20) 98.0294 calculate D2E/DX2 analytically ! ! A12 A(12,3,20) 97.2327 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.6829 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.1787 calculate D2E/DX2 analytically ! ! A15 A(1,4,22) 95.6263 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 114.8029 calculate D2E/DX2 analytically ! ! A17 A(8,4,22) 98.0316 calculate D2E/DX2 analytically ! ! A18 A(9,4,22) 97.2594 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.8992 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.934 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8071 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7675 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5898 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5663 calculate D2E/DX2 analytically ! ! A25 A(9,10,18) 122.9807 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.809 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.9276 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.9129 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.565 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5846 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7643 calculate D2E/DX2 analytically ! ! A32 A(12,14,18) 122.9976 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 107.4032 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 108.2066 calculate D2E/DX2 analytically ! ! A35 A(15,16,18) 108.7428 calculate D2E/DX2 analytically ! ! A36 A(15,16,19) 106.6731 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 115.8985 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 108.205 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 108.7386 calculate D2E/DX2 analytically ! ! A40 A(10,18,14) 61.4427 calculate D2E/DX2 analytically ! ! A41 A(10,18,16) 103.8233 calculate D2E/DX2 analytically ! ! A42 A(14,18,16) 103.842 calculate D2E/DX2 analytically ! ! A43 A(16,19,20) 107.401 calculate D2E/DX2 analytically ! ! A44 A(3,20,19) 102.6345 calculate D2E/DX2 analytically ! ! A45 A(3,20,21) 87.8166 calculate D2E/DX2 analytically ! ! A46 A(3,20,22) 107.7503 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 111.209 calculate D2E/DX2 analytically ! ! A48 A(19,20,22) 109.2105 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 131.8569 calculate D2E/DX2 analytically ! ! A50 A(4,22,15) 102.6181 calculate D2E/DX2 analytically ! ! A51 A(4,22,20) 107.7866 calculate D2E/DX2 analytically ! ! A52 A(4,22,23) 87.8597 calculate D2E/DX2 analytically ! ! A53 A(15,22,20) 109.199 calculate D2E/DX2 analytically ! ! A54 A(15,22,23) 111.202 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 131.8361 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0046 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.1684 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.173 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.2839 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.3062 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 66.4747 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.7809 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 154.629 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -103.59 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.2546 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.2868 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -66.4558 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.8144 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -154.6441 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 103.6133 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.6029 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 87.5872 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.5214 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.5678 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.2422 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.6492 calculate D2E/DX2 analytically ! ! D23 D(20,3,12,9) 67.2251 calculate D2E/DX2 analytically ! ! D24 D(20,3,12,13) -171.5848 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,14) -56.6934 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,19) 173.4661 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,21) -75.2819 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,22) 58.2637 calculate D2E/DX2 analytically ! ! D29 D(7,3,20,19) -64.4072 calculate D2E/DX2 analytically ! ! D30 D(7,3,20,21) 46.8449 calculate D2E/DX2 analytically ! ! D31 D(7,3,20,22) -179.6095 calculate D2E/DX2 analytically ! ! D32 D(12,3,20,19) 52.0129 calculate D2E/DX2 analytically ! ! D33 D(12,3,20,21) 163.265 calculate D2E/DX2 analytically ! ! D34 D(12,3,20,22) -63.1894 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 157.5581 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -87.5504 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.6444 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.6601 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.2314 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.5738 calculate D2E/DX2 analytically ! ! D41 D(22,4,9,10) 56.6984 calculate D2E/DX2 analytically ! ! D42 D(22,4,9,11) 171.5899 calculate D2E/DX2 analytically ! ! D43 D(22,4,9,12) -67.2152 calculate D2E/DX2 analytically ! ! D44 D(1,4,22,15) -173.463 calculate D2E/DX2 analytically ! ! D45 D(1,4,22,20) -58.2666 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,23) 75.2831 calculate D2E/DX2 analytically ! ! D47 D(8,4,22,15) 64.4142 calculate D2E/DX2 analytically ! ! D48 D(8,4,22,20) 179.6105 calculate D2E/DX2 analytically ! ! D49 D(8,4,22,23) -46.8397 calculate D2E/DX2 analytically ! ! D50 D(9,4,22,15) -52.0124 calculate D2E/DX2 analytically ! ! D51 D(9,4,22,20) 63.1839 calculate D2E/DX2 analytically ! ! D52 D(9,4,22,23) -163.2663 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,18) -98.6274 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,18) 145.1101 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,18) 26.5675 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) -0.026 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -120.281 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 123.5215 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -123.558 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.187 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0106 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 120.2367 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0183 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.2159 calculate D2E/DX2 analytically ! ! D65 D(9,10,18,14) -29.1425 calculate D2E/DX2 analytically ! ! D66 D(9,10,18,16) 69.2871 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,18) 98.6439 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,18) -26.5596 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,18) -145.096 calculate D2E/DX2 analytically ! ! D70 D(12,14,18,10) 29.1411 calculate D2E/DX2 analytically ! ! D71 D(12,14,18,16) -69.2572 calculate D2E/DX2 analytically ! ! D72 D(22,15,16,17) 119.497 calculate D2E/DX2 analytically ! ! D73 D(22,15,16,18) -113.837 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,19) 3.2765 calculate D2E/DX2 analytically ! ! D75 D(16,15,22,4) 112.1 calculate D2E/DX2 analytically ! ! D76 D(16,15,22,20) -2.0685 calculate D2E/DX2 analytically ! ! D77 D(16,15,22,23) -155.2756 calculate D2E/DX2 analytically ! ! D78 D(15,16,18,10) 26.1305 calculate D2E/DX2 analytically ! ! D79 D(15,16,18,14) 89.6181 calculate D2E/DX2 analytically ! ! D80 D(17,16,18,10) 148.2392 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,14) -148.2733 calculate D2E/DX2 analytically ! ! D82 D(19,16,18,10) -89.6574 calculate D2E/DX2 analytically ! ! D83 D(19,16,18,14) -26.1699 calculate D2E/DX2 analytically ! ! D84 D(15,16,19,20) -3.279 calculate D2E/DX2 analytically ! ! D85 D(17,16,19,20) -119.5005 calculate D2E/DX2 analytically ! ! D86 D(18,16,19,20) 113.8373 calculate D2E/DX2 analytically ! ! D87 D(16,19,20,3) -112.0646 calculate D2E/DX2 analytically ! ! D88 D(16,19,20,21) 155.3501 calculate D2E/DX2 analytically ! ! D89 D(16,19,20,22) 2.0752 calculate D2E/DX2 analytically ! ! D90 D(3,20,22,4) 0.0022 calculate D2E/DX2 analytically ! ! D91 D(3,20,22,15) 110.7736 calculate D2E/DX2 analytically ! ! D92 D(3,20,22,23) -103.5633 calculate D2E/DX2 analytically ! ! D93 D(19,20,22,4) -110.7757 calculate D2E/DX2 analytically ! ! D94 D(19,20,22,15) -0.0043 calculate D2E/DX2 analytically ! ! D95 D(19,20,22,23) 145.6588 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,4) 103.4804 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,15) -145.7482 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) -0.085 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 -2.023038 0.703328 -0.702750 2 6 0 -2.023443 -0.702990 -0.702610 3 6 0 -1.094530 -1.354844 0.101147 4 6 0 -1.093623 1.354833 0.100856 5 1 0 -2.617479 1.248542 -1.428938 6 1 0 -2.618215 -1.247984 -1.428710 7 1 0 -0.935253 -2.428700 0.008320 8 1 0 -0.934160 2.428689 0.008032 9 6 0 -0.703209 0.770502 1.434461 10 1 0 0.288125 1.160257 1.741527 11 1 0 -1.422098 1.142384 2.194246 12 6 0 -0.703386 -0.770479 1.434508 13 1 0 -1.422132 -1.142130 2.194560 14 1 0 0.287964 -1.160354 1.741430 15 8 0 1.697153 1.164935 -0.198382 16 6 0 2.361259 -0.000133 0.359180 17 1 0 3.403224 0.000063 0.012286 18 1 0 2.218289 -0.000475 1.447381 19 8 0 1.697413 -1.165110 -0.198993 20 6 0 0.628336 -0.700430 -0.996376 21 1 0 0.367881 -1.416595 -1.752332 22 6 0 0.628112 0.700414 -0.996134 23 1 0 0.368455 1.416496 -1.752506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406318 0.000000 3 C 2.396758 1.390618 0.000000 4 C 1.390703 2.396823 2.709677 0.000000 5 H 1.085342 2.165389 3.382034 2.161875 0.000000 6 H 2.165380 1.085354 2.161827 3.382101 2.496526 7 H 3.390943 2.160475 1.089565 3.787976 4.291585 8 H 2.160495 3.391012 3.788075 1.089592 2.508225 9 C 2.512794 2.912262 2.539282 1.507438 3.477356 10 H 3.394812 3.845626 3.305800 2.153808 4.301416 11 H 2.991068 3.486946 3.274830 2.129627 3.816761 12 C 2.912295 2.512843 1.507424 2.539264 3.992433 13 H 3.487292 2.991323 2.129542 3.275109 4.502655 14 H 3.845524 3.394866 2.153983 3.305515 4.929058 15 O 3.782498 4.193593 3.772598 2.813190 4.487461 16 C 4.565590 4.565853 3.720793 3.720064 5.435475 17 H 5.518168 5.518521 4.698240 4.697327 6.315433 18 H 4.807001 4.807107 3.823798 3.823447 5.763498 19 O 4.193637 3.783114 2.814432 3.772255 5.094779 20 C 3.014388 2.668002 2.145013 2.897096 3.810632 21 H 3.363360 2.707319 2.361746 3.640208 4.014961 22 C 2.667336 3.014373 2.897517 2.143834 3.319883 23 H 2.707367 3.363878 3.640972 2.361446 3.008107 6 7 8 9 10 6 H 0.000000 7 H 2.508288 0.000000 8 H 4.291642 4.857389 0.000000 9 C 3.992403 3.510358 2.199460 0.000000 10 H 4.929182 4.169085 2.471418 1.108576 0.000000 11 H 4.502262 4.215202 2.583059 1.110122 1.769219 12 C 3.477441 2.199425 3.510380 1.540981 2.192053 13 H 3.817055 2.583014 4.215420 2.180083 2.903654 14 H 4.301551 2.471565 4.168871 2.191999 2.320611 15 O 5.094927 4.459428 2.926344 2.929760 2.397630 16 C 5.435885 4.109505 4.108804 3.337824 2.748686 17 H 6.315997 4.972051 4.971030 4.413496 3.747021 18 H 5.763675 4.232257 4.232080 3.021543 2.271421 19 O 4.488175 2.927553 4.459084 3.489664 3.340515 20 C 3.320666 2.537940 3.638903 3.137773 3.327764 21 H 3.008310 2.412967 4.424975 4.010770 4.342071 22 C 3.810776 3.639285 2.536923 2.772205 2.796754 23 H 4.015532 4.425573 2.412641 3.423818 3.504337 11 12 13 14 15 11 H 0.000000 12 C 2.180090 0.000000 13 H 2.284514 1.110135 0.000000 14 H 2.903783 1.108593 1.769205 0.000000 15 O 3.931273 3.489233 4.558361 3.340008 0.000000 16 C 4.357362 3.337935 4.357387 2.748687 1.452341 17 H 5.417525 4.413694 5.417655 3.747179 2.076532 18 H 3.887975 3.021466 3.887714 2.271110 2.082858 19 O 4.558889 2.930511 3.932071 2.398293 2.330045 20 C 4.216671 2.772650 3.818585 2.796956 2.293197 21 H 5.032681 3.423599 4.342515 3.504058 3.293330 22 C 3.818013 3.137584 4.216515 3.327524 1.412458 23 H 4.342588 4.011080 5.033100 4.342145 2.060103 16 17 18 19 20 16 C 0.000000 17 H 1.098192 0.000000 18 H 1.097553 1.861067 0.000000 19 O 1.452384 2.076550 2.082843 0.000000 20 C 2.308889 3.034484 2.998305 1.412329 0.000000 21 H 3.230852 3.786041 3.958228 2.060039 1.073405 22 C 2.308991 3.034576 2.998445 2.293255 1.400844 23 H 3.230685 3.785577 3.958405 3.293057 2.262885 21 22 23 21 H 0.000000 22 C 2.263025 0.000000 23 H 2.833091 1.073449 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 2.023038 -0.703328 -0.702750 2 6 0 2.023443 0.702990 -0.702610 3 6 0 1.094530 1.354844 0.101147 4 6 0 1.093623 -1.354833 0.100856 5 1 0 2.617479 -1.248542 -1.428938 6 1 0 2.618215 1.247984 -1.428710 7 1 0 0.935253 2.428700 0.008320 8 1 0 0.934160 -2.428689 0.008032 9 6 0 0.703209 -0.770502 1.434461 10 1 0 -0.288125 -1.160257 1.741527 11 1 0 1.422098 -1.142384 2.194246 12 6 0 0.703386 0.770479 1.434508 13 1 0 1.422132 1.142130 2.194560 14 1 0 -0.287964 1.160354 1.741430 15 8 0 -1.697153 -1.164935 -0.198382 16 6 0 -2.361259 0.000133 0.359180 17 1 0 -3.403224 -0.000064 0.012286 18 1 0 -2.218289 0.000475 1.447381 19 8 0 -1.697413 1.165110 -0.198993 20 6 0 -0.628336 0.700430 -0.996376 21 1 0 -0.367881 1.416595 -1.752332 22 6 0 -0.628112 -0.700414 -0.996134 23 1 0 -0.368455 -1.416496 -1.752506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999436 1.0978557 1.0232506 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 660.4956392722 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=164758057. 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) = -500.481856884 A.U. after 15 cycles NFock= 15 Conv=0.47D-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= 1.20D-01 1.25D-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= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-13 6.34D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.72D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 392 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 -19.17040 -10.29324 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18032 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08806 -0.99937 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73232 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58713 -0.52754 -0.51144 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00072 0.01776 0.08053 0.10705 0.11393 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16449 0.16840 0.17584 0.19159 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22877 0.23537 0.24293 0.25296 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32790 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49325 0.51332 0.52266 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63677 0.64621 0.67783 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72265 0.74506 0.77138 Alpha virt. eigenvalues -- 0.77858 0.80105 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85087 0.85166 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00793 1.01483 1.02675 Alpha virt. eigenvalues -- 1.03801 1.09771 1.09866 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18870 1.22328 1.23681 1.28180 1.29238 Alpha virt. eigenvalues -- 1.37839 1.37962 1.42826 1.44452 1.45103 Alpha virt. eigenvalues -- 1.48261 1.50283 1.51873 1.53108 1.62214 Alpha virt. eigenvalues -- 1.64705 1.66557 1.71390 1.73665 1.77193 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85592 1.86278 1.89939 Alpha virt. eigenvalues -- 1.91560 1.93145 1.96922 1.98777 1.99397 Alpha virt. eigenvalues -- 2.00539 2.02755 2.03242 2.05750 2.10422 Alpha virt. eigenvalues -- 2.12864 2.15875 2.16381 2.21806 2.24015 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30433 2.31430 2.32077 Alpha virt. eigenvalues -- 2.38541 2.40984 2.41151 2.44512 2.45770 Alpha virt. eigenvalues -- 2.48414 2.52542 2.54764 2.59561 2.62919 Alpha virt. eigenvalues -- 2.67334 2.69130 2.69857 2.70413 2.73703 Alpha virt. eigenvalues -- 2.75652 2.83400 2.84919 2.85996 2.94540 Alpha virt. eigenvalues -- 3.11854 3.14238 4.01456 4.14537 4.14964 Alpha virt. eigenvalues -- 4.25177 4.27633 4.37383 4.41242 4.46801 Alpha virt. eigenvalues -- 4.51208 4.67788 4.94105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926916 0.551201 -0.044502 0.511265 0.368706 -0.050680 2 C 0.551201 4.926538 0.511413 -0.044468 -0.050667 0.368705 3 C -0.044502 0.511413 5.029682 -0.023857 0.006255 -0.053717 4 C 0.511265 -0.044468 -0.023857 5.029732 -0.053718 0.006255 5 H 0.368706 -0.050667 0.006255 -0.053718 0.622241 -0.007452 6 H -0.050680 0.368705 -0.053717 0.006255 -0.007452 0.622249 7 H 0.007152 -0.041433 0.363147 0.000206 -0.000136 -0.007465 8 H -0.041424 0.007152 0.000206 0.363144 -0.007466 -0.000136 9 C -0.021556 -0.030720 -0.035371 0.375289 0.005456 -0.000188 10 H 0.003920 0.000943 0.001754 -0.034015 -0.000192 0.000016 11 H -0.006114 0.002115 0.002046 -0.038333 -0.000043 0.000006 12 C -0.030728 -0.021565 0.375305 -0.035356 -0.000187 0.005456 13 H 0.002113 -0.006112 -0.038355 0.002050 0.000006 -0.000043 14 H 0.000944 0.003917 -0.033996 0.001751 0.000016 -0.000192 15 O 0.001075 0.000993 -0.000632 -0.021104 -0.000032 0.000002 16 C -0.000148 -0.000148 0.000315 0.000316 0.000000 0.000000 17 H 0.000013 0.000013 -0.000132 -0.000132 0.000000 0.000000 18 H -0.000070 -0.000070 0.000908 0.000909 0.000000 0.000000 19 O 0.000994 0.001069 -0.021065 -0.000631 0.000002 -0.000032 20 C -0.033025 -0.034404 0.159086 -0.011967 -0.000002 0.001182 21 H 0.002523 -0.006337 -0.031296 0.001795 0.000003 0.000552 22 C -0.034543 -0.033001 -0.011934 0.159243 0.001184 -0.000001 23 H -0.006357 0.002517 0.001797 -0.031366 0.000554 0.000003 7 8 9 10 11 12 1 C 0.007152 -0.041424 -0.021556 0.003920 -0.006114 -0.030728 2 C -0.041433 0.007152 -0.030720 0.000943 0.002115 -0.021565 3 C 0.363147 0.000206 -0.035371 0.001754 0.002046 0.375305 4 C 0.000206 0.363144 0.375289 -0.034015 -0.038333 -0.035356 5 H -0.000136 -0.007466 0.005456 -0.000192 -0.000043 -0.000187 6 H -0.007465 -0.000136 -0.000188 0.000016 0.000006 0.005456 7 H 0.610275 -0.000004 0.005444 -0.000175 -0.000125 -0.050005 8 H -0.000004 0.610270 -0.049996 -0.000702 -0.000811 0.005444 9 C 0.005444 -0.049996 5.061532 0.352026 0.372515 0.339175 10 H -0.000175 -0.000702 0.352026 0.608677 -0.040763 -0.030480 11 H -0.000125 -0.000811 0.372515 -0.040763 0.604296 -0.032916 12 C -0.050005 0.005444 0.339175 -0.030480 -0.032916 5.061467 13 H -0.000810 -0.000125 -0.032924 0.004662 -0.013179 0.372529 14 H -0.000703 -0.000175 -0.030487 -0.014026 0.004664 0.352020 15 O -0.000023 0.001401 -0.007173 0.016357 0.000097 0.001088 16 C -0.000093 -0.000094 -0.000418 -0.000781 -0.000022 -0.000421 17 H 0.000001 0.000001 0.000098 0.000316 -0.000002 0.000098 18 H 0.000011 0.000011 0.000555 -0.001630 0.000046 0.000553 19 O 0.001399 -0.000023 0.001088 -0.000047 -0.000035 -0.007152 20 C -0.014263 0.001872 -0.018641 0.001401 0.000377 -0.009630 21 H -0.001367 -0.000049 0.000292 -0.000069 0.000006 0.001365 22 C 0.001866 -0.014293 -0.009681 -0.012442 0.002675 -0.018622 23 H -0.000049 -0.001375 0.001372 0.000686 -0.000098 0.000291 13 14 15 16 17 18 1 C 0.002113 0.000944 0.001075 -0.000148 0.000013 -0.000070 2 C -0.006112 0.003917 0.000993 -0.000148 0.000013 -0.000070 3 C -0.038355 -0.033996 -0.000632 0.000315 -0.000132 0.000908 4 C 0.002050 0.001751 -0.021104 0.000316 -0.000132 0.000909 5 H 0.000006 0.000016 -0.000032 0.000000 0.000000 0.000000 6 H -0.000043 -0.000192 0.000002 0.000000 0.000000 0.000000 7 H -0.000810 -0.000703 -0.000023 -0.000093 0.000001 0.000011 8 H -0.000125 -0.000175 0.001401 -0.000094 0.000001 0.000011 9 C -0.032924 -0.030487 -0.007173 -0.000418 0.000098 0.000555 10 H 0.004662 -0.014026 0.016357 -0.000781 0.000316 -0.001630 11 H -0.013179 0.004664 0.000097 -0.000022 -0.000002 0.000046 12 C 0.372529 0.352020 0.001088 -0.000421 0.000098 0.000553 13 H 0.604334 -0.040781 -0.000035 -0.000022 -0.000002 0.000047 14 H -0.040781 0.608739 -0.000047 -0.000777 0.000316 -0.001633 15 O -0.000035 -0.000047 8.238610 0.246455 -0.037524 -0.047742 16 C -0.000022 -0.000777 0.246455 4.680532 0.364827 0.357227 17 H -0.000002 0.000316 -0.037524 0.364827 0.610389 -0.062051 18 H 0.000047 -0.001633 -0.047742 0.357227 -0.062051 0.641511 19 O 0.000097 0.016345 -0.040237 0.246427 -0.037525 -0.047730 20 C 0.002672 -0.012452 -0.032240 -0.052117 0.003054 0.005195 21 H -0.000098 0.000686 0.002416 0.005574 0.000111 -0.000368 22 C 0.000377 0.001399 0.209102 -0.052134 0.003052 0.005200 23 H 0.000006 -0.000069 -0.037956 0.005570 0.000111 -0.000368 19 20 21 22 23 1 C 0.000994 -0.033025 0.002523 -0.034543 -0.006357 2 C 0.001069 -0.034404 -0.006337 -0.033001 0.002517 3 C -0.021065 0.159086 -0.031296 -0.011934 0.001797 4 C -0.000631 -0.011967 0.001795 0.159243 -0.031366 5 H 0.000002 -0.000002 0.000003 0.001184 0.000554 6 H -0.000032 0.001182 0.000552 -0.000001 0.000003 7 H 0.001399 -0.014263 -0.001367 0.001866 -0.000049 8 H -0.000023 0.001872 -0.000049 -0.014293 -0.001375 9 C 0.001088 -0.018641 0.000292 -0.009681 0.001372 10 H -0.000047 0.001401 -0.000069 -0.012442 0.000686 11 H -0.000035 0.000377 0.000006 0.002675 -0.000098 12 C -0.007152 -0.009630 0.001365 -0.018622 0.000291 13 H 0.000097 0.002672 -0.000098 0.000377 0.000006 14 H 0.016345 -0.012452 0.000686 0.001399 -0.000069 15 O -0.040237 -0.032240 0.002416 0.209102 -0.037956 16 C 0.246427 -0.052117 0.005574 -0.052134 0.005570 17 H -0.037525 0.003054 0.000111 0.003052 0.000111 18 H -0.047730 0.005195 -0.000368 0.005200 -0.000368 19 O 8.238419 0.209214 -0.037957 -0.032250 0.002414 20 C 0.209214 4.956389 0.382440 0.452954 -0.039911 21 H -0.037957 0.382440 0.551228 -0.039916 -0.001044 22 C -0.032250 0.452954 -0.039916 4.956634 0.382449 23 H 0.002414 -0.039911 -0.001044 0.382449 0.551330 Mulliken charges: 1 1 C -0.107675 2 C -0.107651 3 C -0.157060 4 C -0.157009 5 H 0.115472 6 H 0.115479 7 H 0.127149 8 H 0.127171 9 C -0.277685 10 H 0.144564 11 H 0.143596 12 C -0.277730 13 H 0.143592 14 H 0.144540 15 O -0.492853 16 C 0.199932 17 H 0.154970 18 H 0.149487 19 O -0.492785 20 C 0.082814 21 H 0.169508 22 C 0.082682 23 H 0.169491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007797 2 C 0.007828 3 C -0.029910 4 C -0.029838 9 C 0.010475 12 C 0.010402 15 O -0.492853 16 C 0.504390 19 O -0.492785 20 C 0.252322 22 C 0.252173 APT charges: 1 1 C -0.484496 2 C -0.484296 3 C -0.592872 4 C -0.592911 5 H 0.584518 6 H 0.584579 7 H 0.460231 8 H 0.460266 9 C -0.861154 10 H 0.334944 11 H 0.546169 12 C -0.861288 13 H 0.546160 14 H 0.334929 15 O -0.345595 16 C -0.539853 17 H 0.630573 18 H 0.319945 19 O -0.345399 20 C -0.365122 21 H 0.517960 22 C -0.365340 23 H 0.518054 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100022 2 C 0.100283 3 C -0.132641 4 C -0.132645 9 C 0.019959 12 C 0.019801 15 O -0.345595 16 C 0.410665 19 O -0.345399 20 C 0.152837 22 C 0.152713 Electronic spatial extent (au): = 1390.8129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3098 Y= 0.0000 Z= -0.2095 Tot= 0.3740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8593 YY= -66.1584 ZZ= -61.7270 XY= 0.0008 XZ= -2.5998 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2778 YY= -1.5768 ZZ= 2.8546 XY= 0.0008 XZ= -2.5998 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8747 YYY= -0.0007 ZZZ= -2.9506 XYY= 5.2699 XXY= 0.0023 XXZ= 1.4995 XZZ= -3.9430 YZZ= -0.0003 YYZ= -5.0898 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5345 YYYY= -454.7168 ZZZZ= -407.1813 XXXY= 0.0081 XXXZ= -19.5210 YYYX= 0.0023 YYYZ= -0.0020 ZZZX= 0.3725 ZZZY= -0.0023 XXYY= -253.5351 XXZZ= -216.4214 YYZZ= -137.9561 XXYZ= 0.0019 YYXZ= -3.5006 ZZXY= -0.0007 N-N= 6.604956392722D+02 E-N=-2.486045499561D+03 KE= 4.958096153919D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.507 -0.020 175.142 -1.189 0.014 128.430 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 -0.018804856 -0.018666593 0.000433244 2 6 -0.018777671 0.018702063 0.000407553 3 6 0.019846100 0.001087154 -0.007012191 4 6 0.019790644 -0.001117769 -0.007054433 5 1 0.000350158 0.000820763 -0.002246391 6 1 0.000357123 -0.000821073 -0.002242377 7 1 -0.004470743 -0.000265388 0.000199711 8 1 -0.004464585 0.000248588 0.000202679 9 6 0.000899389 0.008976963 0.012529159 10 1 -0.008474666 -0.000241484 -0.003078821 11 1 0.004646808 -0.001707783 -0.004550239 12 6 0.000887520 -0.008967130 0.012541186 13 1 0.004653169 0.001712534 -0.004541746 14 1 -0.008481315 0.000227129 -0.003098331 15 8 0.007553485 -0.017453568 -0.001546054 16 6 -0.021040161 0.000002733 -0.021561654 17 1 0.000673996 -0.000005935 0.008315635 18 1 0.007450218 0.000004896 -0.001836666 19 8 0.007533839 0.017449927 -0.001512010 20 6 0.001338112 -0.021259773 0.022382675 21 1 0.003587780 0.005361571 -0.009572650 22 6 0.001357902 0.021278429 0.022391742 23 1 0.003587753 -0.005366253 -0.009550021 ------------------------------------------------------------------- Cartesian Forces: Max 0.022391742 RMS 0.010082482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015353607 RMS 0.003647174 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 0.02366 0.02510 Eigenvalues --- 0.02913 0.03109 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08439 0.08849 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15494 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28273 0.29852 0.30386 Eigenvalues --- 0.31019 0.32083 0.33256 0.33974 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40718 0.40998 0.43347 Eigenvectors required to have negative eigenvalues: R11 R8 D95 D97 D77 1 -0.55231 -0.55187 -0.18643 0.18638 0.13886 D88 R26 D92 D96 D9 1 -0.13872 0.13840 -0.11764 0.11757 -0.11479 RFO step: Lambda0=4.441409109D-03 Lambda=-1.42350548D-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)= 0.03191505 RMS(Int)= 0.00050454 Iteration 2 RMS(Cart)= 0.00052666 RMS(Int)= 0.00021472 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65756 -0.01366 0.00000 -0.00166 -0.00218 2.65537 R2 2.62805 0.01533 0.00000 -0.00361 -0.00385 2.62419 R3 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R4 2.62789 0.01535 0.00000 -0.00354 -0.00378 2.62410 R5 2.05102 0.00172 0.00000 0.00358 0.00358 2.05461 R6 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R7 2.84862 0.00304 0.00000 0.00834 0.00846 2.85708 R8 4.05349 0.00078 0.00000 0.17493 0.17510 4.22859 R9 2.05903 -0.00043 0.00000 -0.00087 -0.00087 2.05816 R10 2.84864 0.00305 0.00000 0.00834 0.00847 2.85711 R11 4.05126 0.00079 0.00000 0.17530 0.17547 4.22672 R12 2.09491 -0.00747 0.00000 -0.01615 -0.01600 2.07891 R13 2.09783 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R14 2.91203 0.00338 0.00000 0.02074 0.02067 2.93270 R15 4.29236 0.00202 0.00000 0.05758 0.05764 4.35001 R16 2.09785 -0.00670 0.00000 -0.01456 -0.01456 2.08329 R17 2.09494 -0.00748 0.00000 -0.01617 -0.01602 2.07892 R18 4.29178 0.00202 0.00000 0.05760 0.05767 4.34944 R19 2.74453 -0.01321 0.00000 -0.03744 -0.03749 2.70704 R20 2.66916 -0.00857 0.00000 -0.02616 -0.02636 2.64280 R21 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R22 2.07407 -0.00233 0.00000 -0.00113 -0.00141 2.07267 R23 2.74461 -0.01322 0.00000 -0.03747 -0.03752 2.70709 R24 2.66891 -0.00856 0.00000 -0.02608 -0.02627 2.64264 R25 2.02844 0.00229 0.00000 0.00380 0.00380 2.03224 R26 2.64721 0.00408 0.00000 -0.01754 -0.01699 2.63022 R27 2.02853 0.00228 0.00000 0.00376 0.00376 2.03229 A1 2.05851 -0.00023 0.00000 0.00585 0.00561 2.06412 A2 2.09700 -0.00005 0.00000 -0.00221 -0.00237 2.09463 A3 2.11452 -0.00008 0.00000 -0.00845 -0.00854 2.10598 A4 2.05852 -0.00021 0.00000 0.00589 0.00566 2.06418 A5 2.09697 -0.00005 0.00000 -0.00220 -0.00236 2.09461 A6 2.11455 -0.00009 0.00000 -0.00849 -0.00858 2.10597 A7 2.10645 -0.00134 0.00000 -0.01241 -0.01282 2.09362 A8 2.09770 -0.00051 0.00000 0.00063 0.00113 2.09883 A9 1.66873 0.00669 0.00000 0.03133 0.03111 1.69984 A10 2.00369 0.00024 0.00000 0.01007 0.01002 2.01370 A11 1.71094 0.00004 0.00000 0.00502 0.00553 1.71646 A12 1.69703 -0.00309 0.00000 -0.03396 -0.03403 1.66300 A13 2.10631 -0.00135 0.00000 -0.01236 -0.01277 2.09354 A14 2.09751 -0.00051 0.00000 0.00068 0.00118 2.09869 A15 1.66899 0.00670 0.00000 0.03135 0.03112 1.70012 A16 2.00369 0.00024 0.00000 0.01003 0.00998 2.01367 A17 1.71097 0.00004 0.00000 0.00495 0.00545 1.71642 A18 1.69750 -0.00310 0.00000 -0.03407 -0.03414 1.66336 A19 1.91810 -0.00014 0.00000 0.00345 0.00384 1.92195 A20 1.88380 0.00037 0.00000 -0.00514 -0.00517 1.87863 A21 1.96885 -0.00115 0.00000 -0.00094 -0.00130 1.96755 A22 1.84599 -0.00035 0.00000 -0.00172 -0.00184 1.84415 A23 1.93016 0.00092 0.00000 0.00722 0.00704 1.93719 A24 1.91229 0.00040 0.00000 -0.00330 -0.00302 1.90927 A25 2.14642 -0.00066 0.00000 0.00474 0.00487 2.15129 A26 1.96889 -0.00116 0.00000 -0.00095 -0.00132 1.96757 A27 1.88369 0.00038 0.00000 -0.00506 -0.00510 1.87860 A28 1.91834 -0.00015 0.00000 0.00334 0.00373 1.92208 A29 1.91227 0.00039 0.00000 -0.00331 -0.00303 1.90924 A30 1.93007 0.00093 0.00000 0.00728 0.00709 1.93716 A31 1.84594 -0.00036 0.00000 -0.00172 -0.00184 1.84409 A32 2.14671 -0.00066 0.00000 0.00471 0.00485 2.15156 A33 1.87454 0.00012 0.00000 -0.00452 -0.00452 1.87002 A34 1.88856 0.00115 0.00000 0.01767 0.01731 1.90587 A35 1.89792 -0.00031 0.00000 0.00781 0.00757 1.90549 A36 1.86180 0.00452 0.00000 0.01073 0.01080 1.87259 A37 2.02281 -0.00536 0.00000 -0.05671 -0.05652 1.96630 A38 1.88853 0.00115 0.00000 0.01768 0.01732 1.90585 A39 1.89785 -0.00031 0.00000 0.00780 0.00756 1.90541 A40 1.07238 -0.00008 0.00000 -0.00570 -0.00589 1.06649 A41 1.81206 -0.00011 0.00000 -0.00100 -0.00102 1.81104 A42 1.81239 -0.00011 0.00000 -0.00107 -0.00109 1.81129 A43 1.87450 0.00011 0.00000 -0.00452 -0.00452 1.86998 A44 1.79131 0.00538 0.00000 0.01989 0.01974 1.81105 A45 1.53269 0.00303 0.00000 0.00499 0.00432 1.53701 A46 1.88060 -0.00063 0.00000 -0.00864 -0.00858 1.87202 A47 1.94096 0.00391 0.00000 0.03391 0.03381 1.97478 A48 1.90608 -0.00242 0.00000 -0.00156 -0.00172 1.90436 A49 2.30134 -0.00511 0.00000 -0.03762 -0.03741 2.26393 A50 1.79102 0.00540 0.00000 0.02002 0.01987 1.81089 A51 1.88123 -0.00064 0.00000 -0.00875 -0.00870 1.87253 A52 1.53344 0.00303 0.00000 0.00484 0.00417 1.53761 A53 1.90588 -0.00243 0.00000 -0.00153 -0.00168 1.90420 A54 1.94084 0.00391 0.00000 0.03389 0.03379 1.97464 A55 2.30097 -0.00510 0.00000 -0.03754 -0.03733 2.26364 D1 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D2 -2.97000 0.00234 0.00000 0.03190 0.03217 -2.93783 D3 2.97008 -0.00234 0.00000 -0.03192 -0.03218 2.93790 D4 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 D5 2.95456 0.00061 0.00000 0.01149 0.01120 2.96576 D6 -0.61621 -0.00370 0.00000 0.00947 0.00929 -0.60692 D7 1.16020 -0.00334 0.00000 -0.01124 -0.01154 1.14866 D8 -0.01363 0.00297 0.00000 0.04310 0.04297 0.02934 D9 2.69879 -0.00133 0.00000 0.04107 0.04106 2.73984 D10 -1.80799 -0.00098 0.00000 0.02036 0.02022 -1.78777 D11 -2.95405 -0.00062 0.00000 -0.01166 -0.01137 -2.96542 D12 0.61587 0.00369 0.00000 -0.00946 -0.00928 0.60659 D13 -1.15987 0.00333 0.00000 0.01114 0.01145 -1.14842 D14 0.01421 -0.00297 0.00000 -0.04322 -0.04309 -0.02888 D15 -2.69905 0.00134 0.00000 -0.04102 -0.04101 -2.74005 D16 1.80839 0.00098 0.00000 -0.02041 -0.02027 1.78812 D17 -0.58648 -0.00323 0.00000 0.01119 0.01100 -0.57548 D18 1.52868 -0.00320 0.00000 0.00295 0.00291 1.53160 D19 -2.74927 -0.00350 0.00000 -0.00011 -0.00012 -2.74939 D20 2.95952 0.00120 0.00000 0.01839 0.01824 2.97776 D21 -1.20850 0.00123 0.00000 0.01016 0.01015 -1.19835 D22 0.79673 0.00093 0.00000 0.00709 0.00712 0.80385 D23 1.17330 0.00265 0.00000 0.02742 0.02699 1.20029 D24 -2.99472 0.00268 0.00000 0.01919 0.01891 -2.97581 D25 -0.98949 0.00238 0.00000 0.01612 0.01587 -0.97362 D26 3.02755 -0.00299 0.00000 -0.01345 -0.01350 3.01405 D27 -1.31392 0.00196 0.00000 0.02338 0.02345 -1.29047 D28 1.01689 -0.00249 0.00000 -0.01739 -0.01714 0.99975 D29 -1.12412 -0.00284 0.00000 -0.01805 -0.01805 -1.14216 D30 0.81760 0.00211 0.00000 0.01878 0.01891 0.83650 D31 -3.13478 -0.00234 0.00000 -0.02199 -0.02168 3.12673 D32 0.90780 -0.00326 0.00000 -0.01409 -0.01400 0.89380 D33 2.84951 0.00168 0.00000 0.02274 0.02295 2.87246 D34 -1.10286 -0.00276 0.00000 -0.01803 -0.01764 -1.12050 D35 2.74991 0.00350 0.00000 0.00005 0.00006 2.74996 D36 -1.52804 0.00321 0.00000 -0.00300 -0.00296 -1.53101 D37 0.58721 0.00323 0.00000 -0.01127 -0.01109 0.57612 D38 -0.79692 -0.00093 0.00000 -0.00698 -0.00701 -0.80393 D39 1.20832 -0.00122 0.00000 -0.01003 -0.01003 1.19829 D40 -2.95962 -0.00120 0.00000 -0.01830 -0.01815 -2.97777 D41 0.98957 -0.00239 0.00000 -0.01616 -0.01590 0.97367 D42 2.99481 -0.00268 0.00000 -0.01920 -0.01892 2.97588 D43 -1.17313 -0.00266 0.00000 -0.02748 -0.02705 -1.20018 D44 -3.02750 0.00299 0.00000 0.01344 0.01350 -3.01400 D45 -1.01694 0.00249 0.00000 0.01745 0.01720 -0.99974 D46 1.31394 -0.00196 0.00000 -0.02335 -0.02342 1.29052 D47 1.12424 0.00284 0.00000 0.01800 0.01800 1.14224 D48 3.13479 0.00233 0.00000 0.02201 0.02170 -3.12669 D49 -0.81751 -0.00211 0.00000 -0.01880 -0.01892 -0.83643 D50 -0.90779 0.00327 0.00000 0.01412 0.01403 -0.89376 D51 1.10277 0.00277 0.00000 0.01813 0.01773 1.12050 D52 -2.84953 -0.00167 0.00000 -0.02268 -0.02289 -2.87242 D53 -1.72137 0.00040 0.00000 -0.02544 -0.02546 -1.74683 D54 2.53265 0.00023 0.00000 -0.02019 -0.02028 2.51237 D55 0.46369 -0.00052 0.00000 -0.01906 -0.01931 0.44438 D56 -0.00045 0.00000 0.00000 0.00008 0.00008 -0.00038 D57 -2.09930 0.00001 0.00000 0.00941 0.00946 -2.08984 D58 2.15586 -0.00033 0.00000 0.00924 0.00939 2.16525 D59 -2.15649 0.00033 0.00000 -0.00920 -0.00935 -2.16584 D60 2.02785 0.00034 0.00000 0.00014 0.00004 2.02788 D61 -0.00018 0.00000 0.00000 -0.00004 -0.00004 -0.00022 D62 2.09853 -0.00001 0.00000 -0.00935 -0.00939 2.08913 D63 -0.00032 0.00000 0.00000 -0.00001 -0.00001 -0.00033 D64 -2.02835 -0.00035 0.00000 -0.00018 -0.00008 -2.02843 D65 -0.50863 0.00079 0.00000 0.02373 0.02387 -0.48477 D66 1.20929 0.00071 0.00000 0.02205 0.02215 1.23144 D67 1.72166 -0.00040 0.00000 0.02546 0.02548 1.74714 D68 -0.46355 0.00053 0.00000 0.01913 0.01939 -0.44416 D69 -2.53240 -0.00023 0.00000 0.02024 0.02034 -2.51207 D70 0.50861 -0.00079 0.00000 -0.02378 -0.02391 0.48469 D71 -1.20877 -0.00071 0.00000 -0.02222 -0.02232 -1.23109 D72 2.08562 0.00575 0.00000 0.05529 0.05561 2.14123 D73 -1.98683 -0.00037 0.00000 0.00157 0.00166 -1.98517 D74 0.05719 0.00152 0.00000 0.02044 0.02048 0.07766 D75 1.95651 0.00008 0.00000 -0.01354 -0.01351 1.94301 D76 -0.03610 -0.00083 0.00000 -0.01267 -0.01258 -0.04868 D77 -2.71007 0.00651 0.00000 0.00796 0.00821 -2.70186 D78 0.45606 0.00258 0.00000 0.01378 0.01392 0.46999 D79 1.56413 0.00246 0.00000 0.00753 0.00748 1.57161 D80 2.58726 0.00006 0.00000 0.00319 0.00328 2.59055 D81 -2.58786 -0.00006 0.00000 -0.00306 -0.00316 -2.59102 D82 -1.56482 -0.00245 0.00000 -0.00740 -0.00735 -1.57217 D83 -0.45675 -0.00257 0.00000 -0.01365 -0.01380 -0.47055 D84 -0.05723 -0.00152 0.00000 -0.02041 -0.02044 -0.07767 D85 -2.08568 -0.00575 0.00000 -0.05526 -0.05558 -2.14125 D86 1.98684 0.00038 0.00000 -0.00153 -0.00162 1.98521 D87 -1.95590 -0.00009 0.00000 0.01339 0.01336 -1.94253 D88 2.71137 -0.00651 0.00000 -0.00822 -0.00847 2.70290 D89 0.03622 0.00082 0.00000 0.01258 0.01249 0.04871 D90 0.00004 -0.00001 0.00000 -0.00006 -0.00006 -0.00002 D91 1.93336 0.00479 0.00000 0.01813 0.01788 1.95124 D92 -1.80752 -0.00097 0.00000 0.02216 0.02185 -1.78567 D93 -1.93340 -0.00479 0.00000 -0.01813 -0.01788 -1.95128 D94 -0.00007 0.00001 0.00000 0.00006 0.00006 -0.00002 D95 2.54223 -0.00576 0.00000 0.00409 0.00403 2.54625 D96 1.80607 0.00097 0.00000 -0.02192 -0.02161 1.78447 D97 -2.54379 0.00577 0.00000 -0.00373 -0.00367 -2.54746 D98 -0.00148 0.00001 0.00000 0.00030 0.00030 -0.00119 Item Value Threshold Converged? Maximum Force 0.015354 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.121785 0.001800 NO RMS Displacement 0.031918 0.001200 NO Predicted change in Energy=-4.921217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072198 0.702768 -0.678098 2 6 0 -2.072526 -0.702396 -0.677974 3 6 0 -1.135500 -1.360204 0.107854 4 6 0 -1.134733 1.360233 0.107577 5 1 0 -2.656224 1.246684 -1.416455 6 1 0 -2.656834 -1.246153 -1.416233 7 1 0 -0.999626 -2.436029 0.006262 8 1 0 -0.998606 2.436037 0.005983 9 6 0 -0.710024 0.775986 1.435799 10 1 0 0.275632 1.170017 1.724700 11 1 0 -1.413120 1.142142 2.201902 12 6 0 -0.710181 -0.775932 1.435852 13 1 0 -1.413111 -1.141867 2.202224 14 1 0 0.275479 -1.170109 1.724568 15 8 0 1.746663 1.153593 -0.210424 16 6 0 2.384072 -0.000167 0.350477 17 1 0 3.445310 -0.000049 0.067203 18 1 0 2.236829 -0.000450 1.437357 19 8 0 1.746814 -1.153812 -0.210901 20 6 0 0.689568 -0.695937 -1.003477 21 1 0 0.419003 -1.382977 -1.785325 22 6 0 0.689411 0.695917 -1.003256 23 1 0 0.419548 1.382923 -1.785412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405164 0.000000 3 C 2.398119 1.388616 0.000000 4 C 1.388663 2.398120 2.720436 0.000000 5 H 1.087245 2.164479 3.381121 2.156502 0.000000 6 H 2.164472 1.087251 2.156457 3.381129 2.492837 7 H 3.386858 2.150530 1.089121 3.800016 4.281450 8 H 2.150532 3.386866 3.800074 1.089131 2.487084 9 C 2.515837 2.917200 2.551034 1.511917 3.484910 10 H 3.391764 3.846117 3.317756 2.154158 4.297500 11 H 2.986944 3.482933 3.274728 2.123973 3.827367 12 C 2.917263 2.515880 1.511902 2.551031 4.001713 13 H 3.483292 2.987223 2.123941 3.274988 4.510581 14 H 3.846044 3.391768 2.154243 3.317527 4.929684 15 O 3.873714 4.271943 3.837621 2.906245 4.566025 16 C 4.627140 4.627321 3.780999 3.780433 5.484638 17 H 5.611801 5.612048 4.778650 4.777948 6.401897 18 H 4.851534 4.851587 3.871578 3.871331 5.800133 19 O 4.272003 3.874183 2.907222 3.837337 5.157759 20 C 3.112812 2.781215 2.237673 2.964852 3.890841 21 H 3.432546 2.810184 2.449720 3.677278 4.063029 22 C 2.780694 3.112777 2.965215 2.236686 3.415750 23 H 2.810259 3.432988 3.677958 2.449431 3.100817 6 7 8 9 10 6 H 0.000000 7 H 2.487094 0.000000 8 H 4.281465 4.872066 0.000000 9 C 4.001650 3.527675 2.209846 0.000000 10 H 4.929777 4.193195 2.486056 1.100110 0.000000 11 H 4.510175 4.218427 2.582257 1.102419 1.755102 12 C 3.484961 2.209848 3.527670 1.551918 2.200450 13 H 3.827657 2.582262 4.218612 2.181719 2.902532 14 H 4.297542 2.486166 4.192984 2.200430 2.340126 15 O 5.157862 4.524869 3.037761 2.981266 2.430824 16 C 5.484932 4.183458 4.182854 3.369535 2.775489 17 H 6.402305 5.069040 5.068199 4.443207 3.763404 18 H 5.800232 4.295896 4.295735 3.047425 2.301924 19 O 4.566560 3.038778 4.524531 3.531542 3.363199 20 C 3.416359 2.626950 3.698405 3.174190 3.331077 21 H 3.100923 2.516190 4.450086 4.038746 4.342651 22 C 3.890956 3.698792 2.626020 2.813151 2.799595 23 H 4.063553 4.450679 2.515811 3.467060 3.519507 11 12 13 14 15 11 H 0.000000 12 C 2.181735 0.000000 13 H 2.284009 1.102428 0.000000 14 H 2.902709 1.100117 1.755076 0.000000 15 O 3.975384 3.531199 4.590662 3.362761 0.000000 16 C 4.376221 3.369607 4.376191 2.775438 1.432502 17 H 5.428248 4.443343 5.428289 3.763472 2.072044 18 H 3.900279 3.047333 3.899989 2.301627 2.070570 19 O 4.591100 2.981846 3.975983 2.431281 2.307405 20 C 4.251386 2.813542 3.859615 2.799738 2.273135 21 H 5.062696 3.466921 4.394921 3.519270 3.267596 22 C 3.859119 3.174026 4.251253 3.330828 1.398511 23 H 4.394920 4.038995 5.063047 4.342658 2.072296 16 17 18 19 20 16 C 0.000000 17 H 1.098394 0.000000 18 H 1.096809 1.826951 0.000000 19 O 1.432529 2.072052 2.070534 0.000000 20 C 2.277857 3.037224 2.972439 1.398426 0.000000 21 H 3.214858 3.808265 3.949881 2.072296 1.075415 22 C 2.277938 3.037306 2.972545 2.273197 1.391854 23 H 3.214702 3.807889 3.949996 3.267375 2.237407 21 22 23 21 H 0.000000 22 C 2.237533 0.000000 23 H 2.765900 1.075439 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 2.067731 -0.702749 -0.708392 2 6 0 2.068022 0.702415 -0.708349 3 6 0 1.142368 1.360240 0.090828 4 6 0 1.141671 -1.360196 0.090709 5 1 0 2.641101 -1.246690 -1.455036 6 1 0 2.641646 1.246148 -1.454958 7 1 0 1.005018 2.436057 -0.008860 8 1 0 1.004128 -2.436009 -0.008860 9 6 0 0.736078 -0.775888 1.424865 10 1 0 -0.245314 -1.169930 1.727923 11 1 0 1.450120 -1.141983 2.180806 12 6 0 0.736192 0.776030 1.424832 13 1 0 1.450053 1.142025 2.181004 14 1 0 -0.245228 1.170196 1.727661 15 8 0 -1.744002 -1.153651 -0.185863 16 6 0 -2.373317 0.000122 0.384077 17 1 0 -3.438516 -0.000039 0.116083 18 1 0 -2.210470 0.000469 1.468729 19 8 0 -1.744224 1.153754 -0.186463 20 6 0 -0.698464 0.695864 -0.994125 21 1 0 -0.439182 1.382869 -1.779818 22 6 0 -0.698266 -0.695990 -0.993832 23 1 0 -0.439652 -1.383031 -1.779747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062690 1.0592557 0.9900150 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 656.3034125965 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2 Opt to TS B3613G 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000024 -0.006223 -0.000011 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=164758057. 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) = -500.486810719 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.008280728 -0.006046763 0.001199298 2 6 -0.008270231 0.006057496 0.001189706 3 6 0.008669380 0.000585843 -0.003670430 4 6 0.008641598 -0.000594900 -0.003682362 5 1 0.000581033 0.000239856 -0.001147686 6 1 0.000584160 -0.000240329 -0.001146828 7 1 -0.002392287 -0.000229077 0.000481929 8 1 -0.002387336 0.000223559 0.000481803 9 6 -0.000200623 0.002875962 0.004853912 10 1 -0.003324131 0.000539595 -0.001796522 11 1 0.001507136 -0.000581491 -0.001410725 12 6 -0.000209980 -0.002871332 0.004862946 13 1 0.001509998 0.000583270 -0.001406979 14 1 -0.003325230 -0.000547493 -0.001807358 15 8 0.004074359 -0.005752439 -0.001406731 16 6 -0.007252709 0.000000019 -0.007842779 17 1 0.000424746 -0.000002719 0.003742924 18 1 0.003957593 0.000004858 0.000142903 19 8 0.004059657 0.005751326 -0.001393377 20 6 -0.000828232 -0.009572550 0.009133129 21 1 0.001637272 0.002792149 -0.004260685 22 6 -0.000803156 0.009577048 0.009133066 23 1 0.001627711 -0.002791887 -0.004249153 ------------------------------------------------------------------- Cartesian Forces: Max 0.009577048 RMS 0.004107351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005768508 RMS 0.001410752 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 --- -0.04205 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08400 0.08866 0.09429 0.11209 Eigenvalues --- 0.11790 0.12182 0.12729 0.15491 0.16237 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27578 0.28269 0.29837 0.30386 Eigenvalues --- 0.31002 0.32082 0.33289 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40715 0.40997 0.43290 Eigenvectors required to have negative eigenvalues: R11 R8 D95 D97 D77 1 -0.55601 -0.55560 -0.18263 0.18262 0.14314 D88 R26 D92 D96 D9 1 -0.14304 0.13456 -0.11436 0.11432 -0.11015 RFO step: Lambda0=7.694246592D-04 Lambda=-3.69593927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754359 RMS(Int)= 0.00035415 Iteration 2 RMS(Cart)= 0.00034816 RMS(Int)= 0.00016694 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65537 -0.00454 0.00000 0.00384 0.00357 2.65894 R2 2.62419 0.00576 0.00000 -0.00478 -0.00491 2.61928 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62410 0.00577 0.00000 -0.00471 -0.00484 2.61927 R5 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R6 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R7 2.85708 0.00125 0.00000 0.00510 0.00515 2.86223 R8 4.22859 0.00083 0.00000 0.12791 0.12804 4.35663 R9 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R10 2.85711 0.00125 0.00000 0.00508 0.00512 2.86223 R11 4.22672 0.00084 0.00000 0.12896 0.12910 4.35582 R12 2.07891 -0.00229 0.00000 -0.00845 -0.00845 2.07046 R13 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R14 2.93270 0.00133 0.00000 0.01205 0.01197 2.94467 R15 4.35001 0.00153 0.00000 0.07374 0.07374 4.42374 R16 2.08329 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R17 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R18 4.34944 0.00153 0.00000 0.07392 0.07392 4.42336 R19 2.70704 -0.00402 0.00000 -0.01494 -0.01505 2.69198 R20 2.64280 -0.00220 0.00000 -0.01153 -0.01153 2.63127 R21 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R22 2.07267 -0.00059 0.00000 0.00198 0.00183 2.07450 R23 2.70709 -0.00402 0.00000 -0.01498 -0.01509 2.69199 R24 2.64264 -0.00220 0.00000 -0.01141 -0.01141 2.63123 R25 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R26 2.63022 0.00242 0.00000 -0.00818 -0.00776 2.62246 R27 2.03229 0.00090 0.00000 0.00289 0.00289 2.03517 A1 2.06412 -0.00015 0.00000 0.00347 0.00334 2.06747 A2 2.09463 0.00001 0.00000 -0.00355 -0.00383 2.09080 A3 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A4 2.06418 -0.00014 0.00000 0.00344 0.00331 2.06749 A5 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A6 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A7 2.09362 -0.00069 0.00000 -0.01173 -0.01216 2.08146 A8 2.09883 -0.00030 0.00000 0.00092 0.00115 2.09998 A9 1.69984 0.00292 0.00000 0.02274 0.02262 1.72246 A10 2.01370 0.00020 0.00000 0.00481 0.00491 2.01862 A11 1.71646 0.00018 0.00000 0.01637 0.01660 1.73306 A12 1.66300 -0.00130 0.00000 -0.02531 -0.02528 1.63772 A13 2.09354 -0.00069 0.00000 -0.01166 -0.01209 2.08145 A14 2.09869 -0.00030 0.00000 0.00100 0.00124 2.09993 A15 1.70012 0.00293 0.00000 0.02260 0.02247 1.72259 A16 2.01367 0.00020 0.00000 0.00483 0.00493 2.01860 A17 1.71642 0.00018 0.00000 0.01628 0.01651 1.73293 A18 1.66336 -0.00130 0.00000 -0.02551 -0.02547 1.63789 A19 1.92195 0.00000 0.00000 -0.00736 -0.00711 1.91484 A20 1.87863 0.00009 0.00000 -0.00035 -0.00039 1.87824 A21 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A22 1.84415 -0.00013 0.00000 -0.00042 -0.00048 1.84367 A23 1.93719 0.00030 0.00000 0.01026 0.01012 1.94732 A24 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A25 2.15129 0.00000 0.00000 0.00517 0.00499 2.15629 A26 1.96757 -0.00039 0.00000 -0.00014 -0.00032 1.96725 A27 1.87860 0.00009 0.00000 -0.00029 -0.00033 1.87826 A28 1.92208 -0.00001 0.00000 -0.00749 -0.00724 1.91483 A29 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A30 1.93716 0.00030 0.00000 0.01030 0.01016 1.94732 A31 1.84409 -0.00013 0.00000 -0.00038 -0.00044 1.84365 A32 2.15156 0.00000 0.00000 0.00508 0.00490 2.15646 A33 1.87002 0.00008 0.00000 -0.00302 -0.00318 1.86684 A34 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A35 1.90549 -0.00011 0.00000 0.01087 0.01092 1.91641 A36 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A37 1.96630 -0.00221 0.00000 -0.04333 -0.04330 1.92300 A38 1.90585 0.00048 0.00000 0.01020 0.01012 1.91597 A39 1.90541 -0.00011 0.00000 0.01092 0.01097 1.91638 A40 1.06649 -0.00019 0.00000 -0.00779 -0.00787 1.05862 A41 1.81104 -0.00015 0.00000 -0.00274 -0.00273 1.80831 A42 1.81129 -0.00015 0.00000 -0.00291 -0.00291 1.80839 A43 1.86998 0.00008 0.00000 -0.00299 -0.00315 1.86683 A44 1.81105 0.00234 0.00000 0.03135 0.03128 1.84232 A45 1.53701 0.00144 0.00000 0.00848 0.00799 1.54501 A46 1.87202 -0.00033 0.00000 -0.00638 -0.00636 1.86566 A47 1.97478 0.00161 0.00000 0.02148 0.02099 1.99576 A48 1.90436 -0.00096 0.00000 -0.00069 -0.00094 1.90343 A49 2.26393 -0.00235 0.00000 -0.03663 -0.03645 2.22748 A50 1.81089 0.00235 0.00000 0.03143 0.03136 1.84225 A51 1.87253 -0.00033 0.00000 -0.00670 -0.00668 1.86585 A52 1.53761 0.00144 0.00000 0.00804 0.00753 1.54514 A53 1.90420 -0.00096 0.00000 -0.00057 -0.00080 1.90340 A54 1.97464 0.00161 0.00000 0.02154 0.02107 1.99571 A55 2.26364 -0.00235 0.00000 -0.03642 -0.03624 2.22739 D1 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D2 -2.93783 0.00119 0.00000 0.03711 0.03728 -2.90055 D3 2.93790 -0.00119 0.00000 -0.03721 -0.03737 2.90053 D4 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D5 2.96576 0.00042 0.00000 0.02202 0.02174 2.98750 D6 -0.60692 -0.00163 0.00000 0.00773 0.00761 -0.59931 D7 1.14866 -0.00144 0.00000 -0.00823 -0.00835 1.14031 D8 0.02934 0.00160 0.00000 0.05903 0.05885 0.08819 D9 2.73984 -0.00045 0.00000 0.04474 0.04472 2.78457 D10 -1.78777 -0.00026 0.00000 0.02878 0.02877 -1.75900 D11 -2.96542 -0.00042 0.00000 -0.02230 -0.02202 -2.98744 D12 0.60659 0.00163 0.00000 -0.00754 -0.00742 0.59916 D13 -1.14842 0.00144 0.00000 0.00812 0.00824 -1.14018 D14 -0.02888 -0.00160 0.00000 -0.05936 -0.05917 -0.08805 D15 -2.74005 0.00045 0.00000 -0.04460 -0.04458 -2.78463 D16 1.78812 0.00026 0.00000 -0.02893 -0.02892 1.75920 D17 -0.57548 -0.00147 0.00000 0.00823 0.00811 -0.56737 D18 1.53160 -0.00147 0.00000 0.00505 0.00500 1.53660 D19 -2.74939 -0.00158 0.00000 0.00055 0.00057 -2.74882 D20 2.97776 0.00069 0.00000 0.02621 0.02620 3.00396 D21 -1.19835 0.00070 0.00000 0.02303 0.02310 -1.17525 D22 0.80385 0.00059 0.00000 0.01854 0.01866 0.82251 D23 1.20029 0.00110 0.00000 0.01964 0.01943 1.21972 D24 -2.97581 0.00111 0.00000 0.01646 0.01632 -2.95950 D25 -0.97362 0.00100 0.00000 0.01197 0.01188 -0.96173 D26 3.01405 -0.00118 0.00000 -0.00078 -0.00086 3.01318 D27 -1.29047 0.00100 0.00000 0.02569 0.02573 -1.26473 D28 0.99975 -0.00104 0.00000 -0.01176 -0.01162 0.98813 D29 -1.14216 -0.00112 0.00000 -0.00322 -0.00311 -1.14527 D30 0.83650 0.00107 0.00000 0.02325 0.02349 0.85999 D31 3.12673 -0.00097 0.00000 -0.01420 -0.01387 3.11286 D32 0.89380 -0.00115 0.00000 -0.00071 -0.00070 0.89310 D33 2.87246 0.00103 0.00000 0.02576 0.02590 2.89836 D34 -1.12050 -0.00101 0.00000 -0.01169 -0.01145 -1.13195 D35 2.74996 0.00158 0.00000 -0.00080 -0.00081 2.74915 D36 -1.53101 0.00147 0.00000 -0.00530 -0.00525 -1.53626 D37 0.57612 0.00147 0.00000 -0.00854 -0.00842 0.56770 D38 -0.80393 -0.00059 0.00000 -0.01832 -0.01845 -0.82237 D39 1.19829 -0.00070 0.00000 -0.02283 -0.02289 1.17540 D40 -2.97777 -0.00069 0.00000 -0.02606 -0.02605 -3.00382 D41 0.97367 -0.00100 0.00000 -0.01195 -0.01186 0.96181 D42 2.97588 -0.00111 0.00000 -0.01645 -0.01630 2.95958 D43 -1.20018 -0.00111 0.00000 -0.01969 -0.01947 -1.21964 D44 -3.01400 0.00118 0.00000 0.00075 0.00083 -3.01317 D45 -0.99974 0.00104 0.00000 0.01178 0.01164 -0.98810 D46 1.29052 -0.00100 0.00000 -0.02570 -0.02575 1.26477 D47 1.14224 0.00111 0.00000 0.00316 0.00306 1.14529 D48 -3.12669 0.00097 0.00000 0.01420 0.01387 -3.11282 D49 -0.83643 -0.00107 0.00000 -0.02328 -0.02352 -0.85995 D50 -0.89376 0.00116 0.00000 0.00069 0.00068 -0.89308 D51 1.12050 0.00102 0.00000 0.01173 0.01149 1.13199 D52 -2.87242 -0.00103 0.00000 -0.02576 -0.02590 -2.89832 D53 -1.74683 -0.00017 0.00000 -0.02749 -0.02752 -1.77435 D54 2.51237 -0.00020 0.00000 -0.02324 -0.02335 2.48902 D55 0.44438 -0.00046 0.00000 -0.02561 -0.02584 0.41854 D56 -0.00038 0.00000 0.00000 0.00018 0.00018 -0.00020 D57 -2.08984 0.00004 0.00000 0.00222 0.00227 -2.08757 D58 2.16525 -0.00007 0.00000 -0.00190 -0.00182 2.16343 D59 -2.16584 0.00007 0.00000 0.00211 0.00202 -2.16383 D60 2.02788 0.00011 0.00000 0.00415 0.00411 2.03199 D61 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D62 2.08913 -0.00004 0.00000 -0.00195 -0.00199 2.08714 D63 -0.00033 0.00000 0.00000 0.00010 0.00010 -0.00023 D64 -2.02843 -0.00011 0.00000 -0.00403 -0.00399 -2.03242 D65 -0.48477 0.00060 0.00000 0.03162 0.03161 -0.45316 D66 1.23144 0.00048 0.00000 0.02839 0.02839 1.25982 D67 1.74714 0.00017 0.00000 0.02742 0.02745 1.77459 D68 -0.44416 0.00046 0.00000 0.02563 0.02585 -0.41831 D69 -2.51207 0.00020 0.00000 0.02319 0.02330 -2.48876 D70 0.48469 -0.00060 0.00000 -0.03164 -0.03163 0.45307 D71 -1.23109 -0.00048 0.00000 -0.02870 -0.02870 -1.25978 D72 2.14123 0.00278 0.00000 0.06251 0.06257 2.20380 D73 -1.98517 0.00028 0.00000 0.02236 0.02238 -1.96279 D74 0.07766 0.00102 0.00000 0.04303 0.04320 0.12087 D75 1.94301 -0.00021 0.00000 -0.01932 -0.01925 1.92376 D76 -0.04868 -0.00057 0.00000 -0.02682 -0.02684 -0.07552 D77 -2.70186 0.00289 0.00000 0.00958 0.01009 -2.69177 D78 0.46999 0.00106 0.00000 0.01278 0.01282 0.48281 D79 1.57161 0.00082 0.00000 0.00382 0.00380 1.57540 D80 2.59055 0.00012 0.00000 0.00460 0.00464 2.59518 D81 -2.59102 -0.00012 0.00000 -0.00436 -0.00439 -2.59541 D82 -1.57217 -0.00081 0.00000 -0.00352 -0.00349 -1.57566 D83 -0.47055 -0.00105 0.00000 -0.01248 -0.01252 -0.48306 D84 -0.07767 -0.00102 0.00000 -0.04304 -0.04321 -0.12089 D85 -2.14125 -0.00278 0.00000 -0.06250 -0.06257 -2.20382 D86 1.98521 -0.00028 0.00000 -0.02240 -0.02242 1.96280 D87 -1.94253 0.00020 0.00000 0.01908 0.01900 -1.92353 D88 2.70290 -0.00289 0.00000 -0.01028 -0.01080 2.69210 D89 0.04871 0.00057 0.00000 0.02684 0.02686 0.07557 D90 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D91 1.95124 0.00210 0.00000 0.03283 0.03265 1.98389 D92 -1.78567 -0.00052 0.00000 0.01314 0.01310 -1.77257 D93 -1.95128 -0.00210 0.00000 -0.03286 -0.03267 -1.98396 D94 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D95 2.54625 -0.00262 0.00000 -0.01970 -0.01956 2.52669 D96 1.78447 0.00052 0.00000 -0.01231 -0.01227 1.77220 D97 -2.54746 0.00262 0.00000 0.02054 0.02039 -2.52706 D98 -0.00119 0.00001 0.00000 0.00085 0.00084 -0.00034 Item Value Threshold Converged? Maximum Force 0.005769 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.118049 0.001800 NO RMS Displacement 0.027502 0.001200 NO Predicted change in Energy=-1.626606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111381 0.703727 -0.658696 2 6 0 -2.111620 -0.703324 -0.658624 3 6 0 -1.170247 -1.363932 0.115045 4 6 0 -1.169746 1.364066 0.114896 5 1 0 -2.676715 1.244526 -1.415161 6 1 0 -2.677174 -1.244008 -1.415008 7 1 0 -1.061914 -2.442962 0.015458 8 1 0 -1.061074 2.443057 0.015248 9 6 0 -0.721234 0.779186 1.438094 10 1 0 0.261858 1.181955 1.705915 11 1 0 -1.410939 1.141884 2.212842 12 6 0 -0.721372 -0.779068 1.438124 13 1 0 -1.410966 -1.141604 2.213047 14 1 0 0.261702 -1.182005 1.705765 15 8 0 1.797842 1.148362 -0.231288 16 6 0 2.415256 -0.000220 0.342176 17 1 0 3.488914 -0.000228 0.109599 18 1 0 2.263290 -0.000339 1.429385 19 8 0 1.797785 -1.148674 -0.231500 20 6 0 0.731465 -0.693933 -1.002811 21 1 0 0.455044 -1.351347 -1.809812 22 6 0 0.731500 0.693815 -1.002716 23 1 0 0.455371 1.351286 -1.809773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407051 0.000000 3 C 2.399921 1.386056 0.000000 4 C 1.386062 2.399909 2.727998 0.000000 5 H 1.088258 2.164670 3.378613 2.150889 0.000000 6 H 2.164671 1.088259 2.150877 3.378609 2.488534 7 H 3.384895 2.140703 1.089017 3.809853 4.272214 8 H 2.140703 3.384887 3.809861 1.089018 2.468368 9 C 2.516888 2.920143 2.558325 1.514628 3.490202 10 H 3.384132 3.844310 3.326159 2.148021 4.287218 11 H 2.988031 3.484402 3.276858 2.123420 3.843843 12 C 2.920181 2.516919 1.514626 2.558319 4.007435 13 H 3.484643 2.988227 2.123439 3.277012 4.523233 14 H 3.844239 3.384099 2.148014 3.326016 4.925700 15 O 3.957575 4.346867 3.903988 2.995489 4.629521 16 C 4.689107 4.689196 3.842802 3.842547 5.528633 17 H 5.696414 5.696534 4.854637 4.854322 6.472193 18 H 4.898319 4.898347 3.921231 3.921125 5.834790 19 O 4.346891 3.957805 2.995938 3.903857 5.210529 20 C 3.186478 2.863859 2.305430 3.016494 3.942505 21 H 3.483524 2.886682 2.519286 3.703771 4.086835 22 C 2.863637 3.186491 3.016679 2.305001 3.476970 23 H 2.886611 3.483677 3.704047 2.519032 3.158651 6 7 8 9 10 6 H 0.000000 7 H 2.468357 0.000000 8 H 4.272219 4.886018 0.000000 9 C 4.007394 3.538671 2.215502 0.000000 10 H 4.925786 4.213080 2.489755 1.095638 0.000000 11 H 4.522955 4.219174 2.577766 1.098852 1.748380 12 C 3.490228 2.215511 3.538653 1.558254 2.209992 13 H 3.844028 2.577745 4.219306 2.183053 2.907655 14 H 4.287197 2.489801 4.212915 2.209995 2.363960 15 O 5.210605 4.597467 3.148082 3.044483 2.472475 16 C 5.528792 4.261976 4.261614 3.412635 2.809705 17 H 6.472408 5.165835 5.165359 4.483050 3.789416 18 H 5.834850 4.361488 4.361349 3.084659 2.340944 19 O 4.629800 3.148659 4.597226 3.584640 3.397717 20 C 3.477257 2.704105 3.753711 3.199755 3.328165 21 H 3.158827 2.612355 4.475149 4.058534 4.337658 22 C 3.942614 3.753982 2.703593 2.841703 2.792046 23 H 4.087081 4.475482 2.611948 3.501477 3.525079 11 12 13 14 15 11 H 0.000000 12 C 2.183059 0.000000 13 H 2.283488 1.098854 0.000000 14 H 2.907802 1.095638 1.748367 0.000000 15 O 4.033620 3.584462 4.638446 3.397427 0.000000 16 C 4.409485 3.412644 4.409410 2.809588 1.424535 17 H 5.453129 4.483088 5.453079 3.789359 2.072483 18 H 3.926632 3.084591 3.926420 2.340742 2.072195 19 O 4.638682 3.044734 4.033851 2.472581 2.297036 20 C 4.277914 2.841857 3.890009 2.792002 2.264169 21 H 5.087223 3.501507 4.439526 3.524960 3.247059 22 C 3.889810 3.199675 4.277857 3.327954 1.392408 23 H 4.439414 4.058567 5.087318 4.337520 2.082072 16 17 18 19 20 16 C 0.000000 17 H 1.098560 0.000000 18 H 1.097778 1.801108 0.000000 19 O 1.424542 2.072485 2.072174 0.000000 20 C 2.263930 3.053229 2.956880 1.392390 0.000000 21 H 3.209209 3.835887 3.948084 2.082090 1.076964 22 C 2.263946 3.053240 2.956915 2.264179 1.387749 23 H 3.209143 3.835748 3.948114 3.246971 2.215928 21 22 23 21 H 0.000000 22 C 2.215970 0.000000 23 H 2.702633 1.076966 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 2.103472 -0.703609 -0.716498 2 6 0 2.103615 0.703442 -0.716482 3 6 0 1.183681 1.364013 0.082592 4 6 0 1.183368 -1.363985 0.082551 5 1 0 2.647969 -1.244396 -1.488106 6 1 0 2.648258 1.244138 -1.488051 7 1 0 1.072593 2.443032 -0.014036 8 1 0 1.072091 -2.442986 -0.014054 9 6 0 0.771129 -0.779087 1.417487 10 1 0 -0.204252 -1.181915 1.712077 11 1 0 1.481766 -1.141709 2.173117 12 6 0 0.771158 0.779167 1.417459 13 1 0 1.481639 1.141779 2.173243 14 1 0 -0.204266 1.182045 1.711841 15 8 0 -1.792585 -1.148499 -0.182445 16 6 0 -2.394183 0.000061 0.407632 17 1 0 -3.473794 -0.000014 0.204471 18 1 0 -2.212574 0.000231 1.490284 19 8 0 -1.792695 1.148537 -0.182737 20 6 0 -0.747811 0.693842 -0.982874 21 1 0 -0.493585 1.351246 -1.797148 22 6 0 -0.747745 -0.693906 -0.982730 23 1 0 -0.493720 -1.351387 -1.797006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097452 1.0248044 0.9593934 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 652.1177117907 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2 Opt to TS B3613G 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000017 -0.005292 -0.000016 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=164758057. 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) = -500.488546385 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.001327207 -0.000251830 -0.000002708 2 6 -0.001320845 0.000250060 0.000001197 3 6 0.000991851 -0.000056723 -0.000515223 4 6 0.000992721 0.000061016 -0.000514452 5 1 -0.000002057 -0.000008919 -0.000053328 6 1 -0.000000927 0.000008988 -0.000054215 7 1 -0.000295698 -0.000081632 0.000328421 8 1 -0.000297326 0.000082180 0.000329164 9 6 -0.000470295 -0.000037607 0.000448827 10 1 -0.000233137 0.000223565 -0.000411831 11 1 0.000005132 -0.000013099 0.000041865 12 6 -0.000470710 0.000035727 0.000448298 13 1 0.000004645 0.000012628 0.000041927 14 1 -0.000232230 -0.000224810 -0.000411799 15 8 0.001358361 -0.000043078 -0.000358064 16 6 0.000131910 -0.000000779 -0.000641207 17 1 0.000049724 -0.000000762 0.000216121 18 1 0.000255373 0.000002525 0.000346922 19 8 0.001349639 0.000040222 -0.000355825 20 6 -0.000535224 -0.001380243 0.001111079 21 1 0.000291487 0.000357591 -0.000552251 22 6 -0.000533816 0.001381872 0.001110453 23 1 0.000288630 -0.000356889 -0.000553370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381872 RMS 0.000544088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016649 RMS 0.000249381 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 --- -0.04112 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03108 0.03311 0.03318 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16227 Eigenvalues --- 0.16913 0.18889 0.23044 0.23906 0.25521 Eigenvalues --- 0.26043 0.27576 0.28249 0.29814 0.30385 Eigenvalues --- 0.30983 0.32070 0.33290 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40707 0.40980 0.43201 Eigenvectors required to have negative eigenvalues: R11 R8 D97 D95 D88 1 -0.55824 -0.55799 0.17999 -0.17992 -0.14542 D77 R26 D96 D92 D6 1 0.14539 0.13256 0.11200 -0.11191 -0.10535 RFO step: Lambda0=3.145542919D-06 Lambda=-2.24520343D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858750 RMS(Int)= 0.00007714 Iteration 2 RMS(Cart)= 0.00006909 RMS(Int)= 0.00004380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65894 -0.00008 0.00000 0.00190 0.00189 2.66084 R2 2.61928 0.00102 0.00000 0.00045 0.00044 2.61972 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00048 0.00047 2.61974 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.86223 0.00009 0.00000 0.00075 0.00072 2.86295 R8 4.35663 0.00064 0.00000 0.02298 0.02300 4.37963 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86223 0.00009 0.00000 0.00073 0.00070 2.86293 R11 4.35582 0.00064 0.00000 0.02393 0.02396 4.37978 R12 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07021 R13 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R14 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R15 4.42374 0.00052 0.00000 -0.00059 -0.00060 4.42314 R16 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R17 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R18 4.42336 0.00052 0.00000 -0.00006 -0.00008 4.42328 R19 2.69198 -0.00013 0.00000 0.00081 0.00078 2.69276 R20 2.63127 0.00053 0.00000 0.00100 0.00106 2.63233 R21 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R22 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R23 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R24 2.63123 0.00053 0.00000 0.00107 0.00114 2.63237 R25 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R26 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R27 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 A1 2.06747 -0.00011 0.00000 0.00029 0.00028 2.06775 A2 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A3 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A4 2.06749 -0.00010 0.00000 0.00024 0.00024 2.06773 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09916 0.00007 0.00000 0.00010 0.00011 2.09926 A7 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A8 2.09998 -0.00011 0.00000 -0.00066 -0.00066 2.09932 A9 1.72246 0.00058 0.00000 0.00450 0.00452 1.72697 A10 2.01862 0.00000 0.00000 -0.00185 -0.00184 2.01678 A11 1.73306 0.00002 0.00000 0.00627 0.00626 1.73932 A12 1.63772 -0.00025 0.00000 -0.00353 -0.00355 1.63417 A13 2.08145 -0.00005 0.00000 -0.00065 -0.00068 2.08077 A14 2.09993 -0.00011 0.00000 -0.00057 -0.00057 2.09936 A15 1.72259 0.00058 0.00000 0.00432 0.00434 1.72693 A16 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01680 A17 1.73293 0.00002 0.00000 0.00632 0.00631 1.73925 A18 1.63789 -0.00025 0.00000 -0.00374 -0.00376 1.63413 A19 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90987 A20 1.87824 -0.00003 0.00000 0.00161 0.00163 1.87987 A21 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A22 1.84367 0.00003 0.00000 0.00026 0.00027 1.84394 A23 1.94732 -0.00006 0.00000 0.00254 0.00255 1.94987 A24 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A25 2.15629 0.00021 0.00000 -0.00148 -0.00151 2.15477 A26 1.96725 0.00007 0.00000 0.00050 0.00050 1.96776 A27 1.87826 -0.00003 0.00000 0.00158 0.00159 1.87986 A28 1.91483 0.00000 0.00000 -0.00494 -0.00497 1.90986 A29 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A30 1.94732 -0.00006 0.00000 0.00254 0.00254 1.94986 A31 1.84365 0.00003 0.00000 0.00030 0.00031 1.84396 A32 2.15646 0.00021 0.00000 -0.00172 -0.00175 2.15472 A33 1.86684 -0.00004 0.00000 -0.00117 -0.00139 1.86545 A34 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91578 A35 1.91641 -0.00023 0.00000 0.00258 0.00269 1.91911 A36 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A37 1.92300 0.00018 0.00000 -0.00304 -0.00310 1.91989 A38 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A39 1.91638 -0.00023 0.00000 0.00262 0.00274 1.91911 A40 1.05862 -0.00018 0.00000 0.00270 0.00270 1.06131 A41 1.80831 0.00013 0.00000 0.01438 0.01434 1.82265 A42 1.80839 0.00013 0.00000 0.01432 0.01428 1.82267 A43 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A44 1.84232 0.00054 0.00000 0.01951 0.01955 1.86187 A45 1.54501 0.00015 0.00000 0.00010 0.00006 1.54507 A46 1.86566 -0.00010 0.00000 -0.00132 -0.00133 1.86432 A47 1.99576 0.00010 0.00000 -0.00083 -0.00090 1.99486 A48 1.90343 -0.00017 0.00000 -0.00084 -0.00096 1.90247 A49 2.22748 -0.00024 0.00000 -0.00802 -0.00802 2.21945 A50 1.84225 0.00054 0.00000 0.01953 0.01956 1.86181 A51 1.86585 -0.00010 0.00000 -0.00157 -0.00157 1.86428 A52 1.54514 0.00016 0.00000 -0.00019 -0.00023 1.54491 A53 1.90340 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A54 1.99571 0.00010 0.00000 -0.00074 -0.00080 1.99490 A55 2.22739 -0.00024 0.00000 -0.00788 -0.00788 2.21952 D1 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D2 -2.90055 0.00009 0.00000 0.00130 0.00130 -2.89926 D3 2.90053 -0.00009 0.00000 -0.00133 -0.00134 2.89919 D4 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D5 2.98750 0.00015 0.00000 0.00867 0.00866 2.99616 D6 -0.59931 -0.00025 0.00000 0.00056 0.00057 -0.59874 D7 1.14031 -0.00022 0.00000 -0.00135 -0.00135 1.13896 D8 0.08819 0.00025 0.00000 0.01004 0.01004 0.09822 D9 2.78457 -0.00015 0.00000 0.00193 0.00194 2.78650 D10 -1.75900 -0.00012 0.00000 0.00002 0.00002 -1.75898 D11 -2.98744 -0.00015 0.00000 -0.00881 -0.00880 -2.99624 D12 0.59916 0.00025 0.00000 -0.00032 -0.00032 0.59884 D13 -1.14018 0.00022 0.00000 0.00125 0.00126 -1.13892 D14 -0.08805 -0.00025 0.00000 -0.01029 -0.01029 -0.09834 D15 -2.78463 0.00015 0.00000 -0.00180 -0.00181 -2.78644 D16 1.75920 0.00012 0.00000 -0.00023 -0.00022 1.75898 D17 -0.56737 -0.00029 0.00000 0.00014 0.00014 -0.56723 D18 1.53660 -0.00027 0.00000 0.00156 0.00156 1.53816 D19 -2.74882 -0.00026 0.00000 0.00023 0.00024 -2.74859 D20 3.00396 0.00011 0.00000 0.00806 0.00806 3.01202 D21 -1.17525 0.00012 0.00000 0.00949 0.00948 -1.16577 D22 0.82251 0.00014 0.00000 0.00815 0.00816 0.83067 D23 1.21972 0.00022 0.00000 0.00313 0.00315 1.22286 D24 -2.95950 0.00023 0.00000 0.00455 0.00456 -2.95493 D25 -0.96173 0.00025 0.00000 0.00322 0.00324 -0.95849 D26 3.01318 -0.00010 0.00000 0.00587 0.00585 3.01903 D27 -1.26473 0.00010 0.00000 0.00699 0.00699 -1.25774 D28 0.98813 -0.00011 0.00000 -0.00181 -0.00181 0.98632 D29 -1.14527 0.00002 0.00000 0.00821 0.00822 -1.13706 D30 0.85999 0.00022 0.00000 0.00934 0.00936 0.86936 D31 3.11286 0.00001 0.00000 0.00054 0.00055 3.11342 D32 0.89310 -0.00003 0.00000 0.00654 0.00654 0.89964 D33 2.89836 0.00017 0.00000 0.00767 0.00768 2.90605 D34 -1.13195 -0.00004 0.00000 -0.00113 -0.00113 -1.13308 D35 2.74915 0.00025 0.00000 -0.00067 -0.00068 2.74847 D36 -1.53626 0.00027 0.00000 -0.00203 -0.00203 -1.53829 D37 0.56770 0.00029 0.00000 -0.00059 -0.00060 0.56711 D38 -0.82237 -0.00014 0.00000 -0.00823 -0.00823 -0.83061 D39 1.17540 -0.00012 0.00000 -0.00958 -0.00958 1.16582 D40 -3.00382 -0.00011 0.00000 -0.00815 -0.00815 -3.01197 D41 0.96181 -0.00025 0.00000 -0.00334 -0.00336 0.95845 D42 2.95958 -0.00023 0.00000 -0.00470 -0.00471 2.95487 D43 -1.21964 -0.00022 0.00000 -0.00327 -0.00328 -1.22292 D44 -3.01317 0.00010 0.00000 -0.00590 -0.00588 -3.01906 D45 -0.98810 0.00011 0.00000 0.00177 0.00177 -0.98633 D46 1.26477 -0.00010 0.00000 -0.00704 -0.00704 1.25773 D47 1.14529 -0.00002 0.00000 -0.00823 -0.00824 1.13705 D48 -3.11282 -0.00001 0.00000 -0.00057 -0.00059 -3.11341 D49 -0.85995 -0.00023 0.00000 -0.00937 -0.00940 -0.86935 D50 -0.89308 0.00003 0.00000 -0.00656 -0.00656 -0.89964 D51 1.13199 0.00004 0.00000 0.00110 0.00109 1.13308 D52 -2.89832 -0.00017 0.00000 -0.00770 -0.00772 -2.90604 D53 -1.77435 -0.00016 0.00000 -0.00512 -0.00508 -1.77944 D54 2.48902 -0.00013 0.00000 -0.00475 -0.00473 2.48429 D55 0.41854 -0.00011 0.00000 -0.00630 -0.00628 0.41226 D56 -0.00020 0.00000 0.00000 0.00026 0.00026 0.00006 D57 -2.08757 0.00000 0.00000 -0.00207 -0.00209 -2.08965 D58 2.16343 0.00000 0.00000 -0.00395 -0.00398 2.15945 D59 -2.16383 0.00000 0.00000 0.00446 0.00449 -2.15934 D60 2.03199 0.00000 0.00000 0.00213 0.00214 2.03413 D61 -0.00020 0.00000 0.00000 0.00025 0.00025 0.00005 D62 2.08714 0.00000 0.00000 0.00263 0.00265 2.08979 D63 -0.00023 0.00000 0.00000 0.00030 0.00030 0.00007 D64 -2.03242 0.00000 0.00000 -0.00158 -0.00159 -2.03401 D65 -0.45316 0.00014 0.00000 0.00691 0.00688 -0.44628 D66 1.25982 0.00019 0.00000 0.01628 0.01630 1.27612 D67 1.77459 0.00016 0.00000 0.00483 0.00479 1.77938 D68 -0.41831 0.00011 0.00000 0.00602 0.00600 -0.41231 D69 -2.48876 0.00013 0.00000 0.00443 0.00441 -2.48435 D70 0.45307 -0.00014 0.00000 -0.00679 -0.00677 0.44630 D71 -1.25978 -0.00019 0.00000 -0.01626 -0.01627 -1.27606 D72 2.20380 0.00038 0.00000 0.03720 0.03715 2.24095 D73 -1.96279 0.00043 0.00000 0.03494 0.03490 -1.92790 D74 0.12087 0.00025 0.00000 0.03857 0.03859 0.15945 D75 1.92376 -0.00006 0.00000 -0.01635 -0.01629 1.90747 D76 -0.07552 -0.00013 0.00000 -0.02408 -0.02409 -0.09961 D77 -2.69177 0.00041 0.00000 -0.00739 -0.00736 -2.69913 D78 0.48281 0.00017 0.00000 -0.00286 -0.00300 0.47981 D79 1.57540 0.00002 0.00000 0.00418 0.00417 1.57958 D80 2.59518 0.00007 0.00000 -0.00343 -0.00349 2.59169 D81 -2.59541 -0.00007 0.00000 0.00361 0.00368 -2.59173 D82 -1.57566 -0.00002 0.00000 -0.00394 -0.00394 -1.57960 D83 -0.48306 -0.00017 0.00000 0.00309 0.00323 -0.47983 D84 -0.12089 -0.00025 0.00000 -0.03858 -0.03860 -0.15949 D85 -2.20382 -0.00038 0.00000 -0.03721 -0.03715 -2.24097 D86 1.96280 -0.00043 0.00000 -0.03498 -0.03494 1.92786 D87 -1.92353 0.00006 0.00000 0.01615 0.01610 -1.90743 D88 2.69210 -0.00041 0.00000 0.00691 0.00688 2.69898 D89 0.07557 0.00013 0.00000 0.02412 0.02413 0.09970 D90 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D91 1.98389 0.00049 0.00000 0.02158 0.02159 2.00549 D92 -1.77257 -0.00001 0.00000 0.00530 0.00532 -1.76725 D93 -1.98396 -0.00049 0.00000 -0.02157 -0.02158 -2.00554 D94 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D95 2.52669 -0.00050 0.00000 -0.01630 -0.01630 2.51039 D96 1.77220 0.00001 0.00000 -0.00470 -0.00471 1.76748 D97 -2.52706 0.00050 0.00000 0.01684 0.01684 -2.51022 D98 -0.00034 0.00000 0.00000 0.00057 0.00056 0.00022 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043560 0.001800 NO RMS Displacement 0.008574 0.001200 NO Predicted change in Energy=-1.125691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118913 0.704229 -0.656241 2 6 0 -2.119072 -0.703824 -0.656232 3 6 0 -1.176772 -1.364819 0.116428 4 6 0 -1.176520 1.365047 0.116439 5 1 0 -2.684325 1.244446 -1.413143 6 1 0 -2.684615 -1.243926 -1.413116 7 1 0 -1.074941 -2.445000 0.021999 8 1 0 -1.074396 2.445193 0.021939 9 6 0 -0.726390 0.779289 1.439120 10 1 0 0.257053 1.184572 1.701282 11 1 0 -1.413315 1.142041 2.216403 12 6 0 -0.726580 -0.779136 1.439134 13 1 0 -1.413649 -1.141708 2.216371 14 1 0 0.256750 -1.184650 1.701353 15 8 0 1.820893 1.147850 -0.248217 16 6 0 2.426935 -0.000249 0.339201 17 1 0 3.504544 -0.000336 0.128092 18 1 0 2.256615 -0.000228 1.424646 19 8 0 1.820693 -1.148235 -0.248207 20 6 0 0.739908 -0.694521 -1.000851 21 1 0 0.460751 -1.345304 -1.812684 22 6 0 0.740077 0.694310 -1.000879 23 1 0 0.460913 1.345179 -1.812633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408053 0.000000 3 C 2.401168 1.386307 0.000000 4 C 1.386297 2.401177 2.729866 0.000000 5 H 1.088313 2.165221 3.379433 2.151196 0.000000 6 H 2.165222 1.088312 2.151211 3.379442 2.488372 7 H 3.386374 2.140537 1.089071 3.812570 4.273378 8 H 2.140536 3.386380 3.812558 1.089071 2.468426 9 C 2.517001 2.920563 2.559211 1.514996 3.490744 10 H 3.381399 3.843160 3.326712 2.144628 4.284266 11 H 2.990256 3.486737 3.278749 2.125006 3.847019 12 C 2.920541 2.516994 1.515007 2.559196 4.007884 13 H 3.486658 2.990186 2.125006 3.278683 4.525674 14 H 3.843161 3.381409 2.144629 3.326735 4.924481 15 O 3.985643 4.372471 3.928418 3.027315 4.654394 16 C 4.706583 4.706600 3.859843 3.859863 5.544813 17 H 5.721438 5.721461 4.876133 4.876143 6.498230 18 H 4.896079 4.896094 3.919399 3.919413 5.832251 19 O 4.372483 3.985691 3.027320 3.928465 5.232321 20 C 3.201268 2.879691 2.317602 3.027021 3.956634 21 H 3.491792 2.899029 2.530482 3.707853 4.093646 22 C 2.879704 3.201296 3.026995 2.317678 3.492727 23 H 2.898890 3.491705 3.707746 2.530396 3.172107 6 7 8 9 10 6 H 0.000000 7 H 2.468438 0.000000 8 H 4.273381 4.890192 0.000000 9 C 4.007905 3.539175 2.214666 0.000000 10 H 4.924478 4.215209 2.486386 1.095510 0.000000 11 H 4.525754 4.218621 2.574634 1.098919 1.748510 12 C 3.490739 2.214662 3.539168 1.558425 2.211878 13 H 3.846945 2.574599 4.218588 2.183272 2.910007 14 H 4.284280 2.486385 4.215227 2.211874 2.369222 15 O 5.232321 4.622493 3.184146 3.077595 2.499498 16 C 5.544844 4.282588 4.282541 3.429425 2.822667 17 H 6.498271 5.192237 5.192165 4.497489 3.798043 18 H 5.832275 4.363896 4.363864 3.083208 2.340625 19 O 4.654457 3.184228 4.622471 3.612486 3.418693 20 C 3.492731 2.721043 3.767705 3.205559 3.326509 21 H 3.172264 2.633200 4.482230 4.061703 4.334711 22 C 3.956667 3.767736 2.721040 2.848042 2.788430 23 H 4.093584 4.482207 2.633032 3.507680 3.523486 11 12 13 14 15 11 H 0.000000 12 C 2.183271 0.000000 13 H 2.283749 1.098918 0.000000 14 H 2.909963 1.095508 1.748519 0.000000 15 O 4.066262 3.612485 4.666747 3.418760 0.000000 16 C 4.424504 3.429456 4.424565 2.822759 1.424948 17 H 5.463644 4.497529 5.463723 3.798147 2.072346 18 H 3.924289 3.083238 3.924365 2.340701 2.075188 19 O 4.666741 3.077653 4.066344 2.499606 2.296084 20 C 4.284864 2.848030 3.897218 2.788472 2.264800 21 H 5.092401 3.507794 4.448384 3.523618 3.242432 22 C 3.897238 3.205587 4.284880 3.326583 1.392969 23 H 4.448272 4.061630 5.092295 4.334722 2.082278 16 17 18 19 20 16 C 0.000000 17 H 1.098093 0.000000 18 H 1.098726 1.799550 0.000000 19 O 1.424938 2.072348 2.075183 0.000000 20 C 2.263584 3.065880 2.943718 1.392991 0.000000 21 H 3.210243 3.852302 3.938866 2.082274 1.077274 22 C 2.263563 3.065842 2.943713 2.264778 1.388831 23 H 3.210266 3.852339 3.938863 3.242459 2.212963 21 22 23 21 H 0.000000 22 C 2.212934 0.000000 23 H 2.690483 1.077268 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 2.110556 -0.704007 -0.723669 2 6 0 2.110572 0.704046 -0.723630 3 6 0 1.194026 1.364929 0.079503 4 6 0 1.194052 -1.364937 0.079456 5 1 0 2.650921 -1.244150 -1.498703 6 1 0 2.650959 1.244222 -1.498624 7 1 0 1.089045 2.445101 -0.011512 8 1 0 1.088997 -2.445092 -0.011674 9 6 0 0.787439 -0.779254 1.416189 10 1 0 -0.186845 -1.184643 1.710421 11 1 0 1.499499 -1.141952 2.170540 12 6 0 0.787471 0.779171 1.416234 13 1 0 1.499599 1.141797 2.170553 14 1 0 -0.186781 1.184579 1.710540 15 8 0 -1.813722 -1.148040 -0.186794 16 6 0 -2.400309 -0.000016 0.420193 17 1 0 -3.484256 -0.000035 0.244503 18 1 0 -2.194518 -0.000042 1.499474 19 8 0 -1.813755 1.148044 -0.186735 20 6 0 -0.758163 0.694458 -0.974396 21 1 0 -0.505820 1.345286 -1.794923 22 6 0 -0.758191 -0.694374 -0.974452 23 1 0 -0.505707 -1.345197 -1.794933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093475 1.0139441 0.9497363 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 650.6369918886 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2 Opt to TS B3613G 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000034 -0.002108 -0.000012 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=164758057. 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) = -500.488665587 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.000036755 0.000063869 0.000006932 2 6 0.000043726 -0.000064194 0.000007477 3 6 -0.000357099 0.000047333 -0.000024907 4 6 -0.000350046 -0.000044672 -0.000028445 5 1 -0.000016123 0.000007188 0.000024942 6 1 -0.000015645 -0.000007413 0.000024435 7 1 0.000036397 0.000006356 0.000010154 8 1 0.000032889 -0.000005799 0.000012657 9 6 -0.000000059 -0.000014630 0.000017754 10 1 0.000009619 -0.000089707 0.000075958 11 1 -0.000023934 -0.000003361 -0.000048552 12 6 0.000001205 0.000013602 0.000013116 13 1 -0.000023490 0.000002935 -0.000048315 14 1 0.000010706 0.000089644 0.000077679 15 8 0.000165163 -0.000158582 0.000210727 16 6 0.000090771 0.000000048 -0.000600664 17 1 -0.000070472 -0.000000615 -0.000028892 18 1 -0.000195486 0.000000656 -0.000111645 19 8 0.000161687 0.000155684 0.000211476 20 6 0.000289667 0.000244993 0.000051408 21 1 -0.000053842 -0.000006806 0.000048071 22 6 0.000276231 -0.000242682 0.000054588 23 1 -0.000048619 0.000006152 0.000044047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600664 RMS 0.000132888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322449 RMS 0.000061930 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 --- -0.04202 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09322 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16219 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25515 Eigenvalues --- 0.26025 0.27570 0.28222 0.29810 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33972 0.35163 Eigenvalues --- 0.35184 0.36041 0.36144 0.38801 0.38924 Eigenvalues --- 0.40704 0.40972 0.43201 Eigenvectors required to have negative eigenvalues: R11 R8 D95 D97 D77 1 0.56367 0.56307 0.17303 -0.17295 -0.14703 D88 R26 D92 D96 D6 1 0.14694 -0.13293 0.11387 -0.11378 0.10523 RFO step: Lambda0=2.383253968D-06 Lambda=-7.95136147D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186184 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61972 -0.00006 0.00000 0.00046 0.00046 2.62018 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61974 -0.00006 0.00000 0.00039 0.00039 2.62013 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R8 4.37963 0.00023 0.00000 -0.00184 -0.00184 4.37779 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R11 4.37978 0.00024 0.00000 -0.00293 -0.00293 4.37685 R12 2.07021 0.00002 0.00000 0.00002 0.00002 2.07024 R13 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 4.42314 0.00003 0.00000 0.01174 0.01174 4.43488 R16 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R17 2.07021 0.00002 0.00000 0.00004 0.00003 2.07024 R18 4.42328 0.00003 0.00000 0.01171 0.01171 4.43499 R19 2.69276 -0.00032 0.00000 -0.00114 -0.00115 2.69162 R20 2.63233 -0.00001 0.00000 -0.00010 -0.00010 2.63223 R21 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R22 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R23 2.69274 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R24 2.63237 -0.00001 0.00000 -0.00023 -0.00023 2.63214 R25 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R26 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R27 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 A1 2.06775 -0.00002 0.00000 -0.00026 -0.00026 2.06749 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A4 2.06773 -0.00002 0.00000 -0.00018 -0.00018 2.06755 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A6 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A7 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A8 2.09932 0.00002 0.00000 -0.00026 -0.00026 2.09906 A9 1.72697 0.00007 0.00000 0.00035 0.00035 1.72732 A10 2.01678 -0.00001 0.00000 -0.00038 -0.00038 2.01641 A11 1.73932 -0.00002 0.00000 0.00044 0.00044 1.73976 A12 1.63417 -0.00006 0.00000 0.00071 0.00071 1.63489 A13 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A14 2.09936 0.00002 0.00000 -0.00038 -0.00038 2.09897 A15 1.72693 0.00007 0.00000 0.00057 0.00057 1.72751 A16 2.01680 -0.00001 0.00000 -0.00044 -0.00044 2.01637 A17 1.73925 -0.00002 0.00000 0.00050 0.00050 1.73974 A18 1.63413 -0.00007 0.00000 0.00095 0.00095 1.63509 A19 1.90987 0.00000 0.00000 0.00060 0.00060 1.91047 A20 1.87987 -0.00001 0.00000 -0.00022 -0.00023 1.87964 A21 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A22 1.84394 0.00003 0.00000 0.00039 0.00039 1.84433 A23 1.94987 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A24 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A25 2.15477 0.00002 0.00000 0.00105 0.00104 2.15581 A26 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A27 1.87986 -0.00001 0.00000 -0.00018 -0.00018 1.87967 A28 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A29 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A30 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A31 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A32 2.15472 0.00002 0.00000 0.00111 0.00110 2.15581 A33 1.86545 -0.00006 0.00000 0.00001 0.00001 1.86546 A34 1.91578 -0.00001 0.00000 0.00040 0.00040 1.91618 A35 1.91911 -0.00013 0.00000 -0.00110 -0.00110 1.91800 A36 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A37 1.91989 0.00011 0.00000 0.00079 0.00079 1.92069 A38 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A39 1.91911 -0.00013 0.00000 -0.00113 -0.00113 1.91798 A40 1.06131 -0.00005 0.00000 -0.00404 -0.00404 1.05728 A41 1.82265 0.00011 0.00000 0.00108 0.00107 1.82372 A42 1.82267 0.00011 0.00000 0.00101 0.00101 1.82368 A43 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86544 A44 1.86187 0.00011 0.00000 0.00294 0.00294 1.86481 A45 1.54507 -0.00007 0.00000 -0.00052 -0.00052 1.54454 A46 1.86432 -0.00002 0.00000 -0.00017 -0.00017 1.86415 A47 1.99486 -0.00001 0.00000 -0.00008 -0.00009 1.99477 A48 1.90247 -0.00002 0.00000 -0.00019 -0.00019 1.90228 A49 2.21945 0.00003 0.00000 -0.00091 -0.00091 2.21854 A50 1.86181 0.00011 0.00000 0.00303 0.00303 1.86484 A51 1.86428 -0.00002 0.00000 0.00008 0.00008 1.86436 A52 1.54491 -0.00007 0.00000 -0.00010 -0.00010 1.54481 A53 1.90252 -0.00002 0.00000 -0.00033 -0.00033 1.90219 A54 1.99490 -0.00001 0.00000 -0.00021 -0.00022 1.99469 A55 2.21952 0.00003 0.00000 -0.00112 -0.00112 2.21840 D1 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00012 D2 -2.89926 -0.00001 0.00000 -0.00066 -0.00066 -2.89991 D3 2.89919 0.00001 0.00000 0.00084 0.00084 2.90003 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 2.99616 0.00000 0.00000 0.00079 0.00079 2.99695 D6 -0.59874 0.00001 0.00000 -0.00153 -0.00153 -0.60027 D7 1.13896 -0.00002 0.00000 -0.00014 -0.00014 1.13881 D8 0.09822 -0.00001 0.00000 0.00008 0.00008 0.09830 D9 2.78650 0.00000 0.00000 -0.00223 -0.00223 2.78427 D10 -1.75898 -0.00003 0.00000 -0.00085 -0.00085 -1.75983 D11 -2.99624 0.00000 0.00000 -0.00056 -0.00056 -2.99681 D12 0.59884 -0.00001 0.00000 0.00117 0.00117 0.60001 D13 -1.13892 0.00002 0.00000 0.00017 0.00017 -1.13875 D14 -0.09834 0.00001 0.00000 0.00030 0.00030 -0.09804 D15 -2.78644 0.00000 0.00000 0.00203 0.00203 -2.78441 D16 1.75898 0.00003 0.00000 0.00103 0.00103 1.76001 D17 -0.56723 0.00000 0.00000 -0.00105 -0.00105 -0.56828 D18 1.53816 -0.00002 0.00000 -0.00095 -0.00095 1.53721 D19 -2.74859 0.00001 0.00000 -0.00032 -0.00032 -2.74891 D20 3.01202 -0.00001 0.00000 0.00053 0.00053 3.01256 D21 -1.16577 -0.00002 0.00000 0.00063 0.00063 -1.16514 D22 0.83067 0.00001 0.00000 0.00126 0.00126 0.83193 D23 1.22286 0.00005 0.00000 -0.00025 -0.00025 1.22261 D24 -2.95493 0.00003 0.00000 -0.00016 -0.00016 -2.95509 D25 -0.95849 0.00006 0.00000 0.00047 0.00048 -0.95802 D26 3.01903 0.00002 0.00000 0.00116 0.00116 3.02019 D27 -1.25774 0.00000 0.00000 0.00123 0.00123 -1.25651 D28 0.98632 0.00000 0.00000 0.00003 0.00003 0.98635 D29 -1.13706 0.00003 0.00000 0.00136 0.00136 -1.13569 D30 0.86936 0.00001 0.00000 0.00143 0.00143 0.87079 D31 3.11342 0.00001 0.00000 0.00023 0.00023 3.11365 D32 0.89964 0.00000 0.00000 0.00120 0.00121 0.90084 D33 2.90605 -0.00002 0.00000 0.00128 0.00128 2.90732 D34 -1.13308 -0.00002 0.00000 0.00007 0.00008 -1.13300 D35 2.74847 -0.00001 0.00000 0.00080 0.00079 2.74926 D36 -1.53829 0.00002 0.00000 0.00144 0.00144 -1.53685 D37 0.56711 0.00000 0.00000 0.00153 0.00153 0.56863 D38 -0.83061 -0.00001 0.00000 -0.00135 -0.00135 -0.83196 D39 1.16582 0.00002 0.00000 -0.00070 -0.00070 1.16511 D40 -3.01197 0.00001 0.00000 -0.00062 -0.00061 -3.01259 D41 0.95845 -0.00006 0.00000 -0.00039 -0.00039 0.95806 D42 2.95487 -0.00003 0.00000 0.00026 0.00026 2.95513 D43 -1.22292 -0.00005 0.00000 0.00035 0.00035 -1.22257 D44 -3.01906 -0.00002 0.00000 -0.00121 -0.00121 -3.02026 D45 -0.98633 0.00000 0.00000 -0.00007 -0.00007 -0.98641 D46 1.25773 0.00000 0.00000 -0.00129 -0.00129 1.25644 D47 1.13705 -0.00003 0.00000 -0.00145 -0.00145 1.13561 D48 -3.11341 -0.00001 0.00000 -0.00031 -0.00031 -3.11372 D49 -0.86935 -0.00001 0.00000 -0.00153 -0.00153 -0.87087 D50 -0.89964 0.00000 0.00000 -0.00129 -0.00129 -0.90093 D51 1.13308 0.00002 0.00000 -0.00015 -0.00015 1.13293 D52 -2.90604 0.00002 0.00000 -0.00137 -0.00137 -2.90741 D53 -1.77944 0.00005 0.00000 0.00556 0.00556 -1.77388 D54 2.48429 0.00004 0.00000 0.00532 0.00532 2.48961 D55 0.41226 0.00004 0.00000 0.00520 0.00521 0.41747 D56 0.00006 0.00000 0.00000 -0.00025 -0.00025 -0.00019 D57 -2.08965 0.00001 0.00000 -0.00009 -0.00009 -2.08974 D58 2.15945 -0.00001 0.00000 -0.00020 -0.00020 2.15925 D59 -2.15934 0.00001 0.00000 -0.00030 -0.00030 -2.15963 D60 2.03413 0.00002 0.00000 -0.00013 -0.00013 2.03400 D61 0.00005 0.00000 0.00000 -0.00024 -0.00024 -0.00019 D62 2.08979 -0.00001 0.00000 -0.00045 -0.00045 2.08933 D63 0.00007 0.00000 0.00000 -0.00029 -0.00029 -0.00022 D64 -2.03401 -0.00002 0.00000 -0.00040 -0.00040 -2.03441 D65 -0.44628 -0.00004 0.00000 -0.00516 -0.00516 -0.45144 D66 1.27612 0.00002 0.00000 -0.00526 -0.00526 1.27085 D67 1.77938 -0.00005 0.00000 -0.00519 -0.00519 1.77419 D68 -0.41231 -0.00004 0.00000 -0.00483 -0.00483 -0.41715 D69 -2.48435 -0.00004 0.00000 -0.00492 -0.00492 -2.48927 D70 0.44630 0.00004 0.00000 0.00500 0.00499 0.45129 D71 -1.27606 -0.00002 0.00000 0.00499 0.00499 -1.27107 D72 2.24095 0.00002 0.00000 0.00038 0.00038 2.24132 D73 -1.92790 0.00007 0.00000 0.00091 0.00091 -1.92699 D74 0.15945 -0.00006 0.00000 -0.00068 -0.00068 0.15878 D75 1.90747 0.00008 0.00000 0.00187 0.00187 1.90935 D76 -0.09961 0.00005 0.00000 0.00037 0.00037 -0.09924 D77 -2.69913 0.00005 0.00000 0.00315 0.00315 -2.69598 D78 0.47981 0.00003 0.00000 0.00170 0.00169 0.48150 D79 1.57958 0.00002 0.00000 -0.00220 -0.00220 1.57738 D80 2.59169 0.00001 0.00000 0.00199 0.00199 2.59367 D81 -2.59173 -0.00001 0.00000 -0.00191 -0.00191 -2.59364 D82 -1.57960 -0.00001 0.00000 0.00221 0.00221 -1.57739 D83 -0.47983 -0.00003 0.00000 -0.00168 -0.00168 -0.48151 D84 -0.15949 0.00006 0.00000 0.00078 0.00078 -0.15871 D85 -2.24097 -0.00002 0.00000 -0.00029 -0.00029 -2.24127 D86 1.92786 -0.00007 0.00000 -0.00078 -0.00078 1.92708 D87 -1.90743 -0.00008 0.00000 -0.00188 -0.00188 -1.90932 D88 2.69898 -0.00004 0.00000 -0.00268 -0.00268 2.69630 D89 0.09970 -0.00005 0.00000 -0.00065 -0.00065 0.09905 D90 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D91 2.00549 0.00011 0.00000 0.00342 0.00342 2.00891 D92 -1.76725 0.00010 0.00000 0.00060 0.00060 -1.76666 D93 -2.00554 -0.00011 0.00000 -0.00324 -0.00324 -2.00877 D94 -0.00006 0.00000 0.00000 0.00017 0.00017 0.00012 D95 2.51039 -0.00001 0.00000 -0.00266 -0.00266 2.50773 D96 1.76748 -0.00010 0.00000 -0.00125 -0.00125 1.76623 D97 -2.51022 0.00001 0.00000 0.00216 0.00216 -2.50807 D98 0.00022 0.00000 0.00000 -0.00067 -0.00067 -0.00045 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009876 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-2.783970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118649 0.704111 -0.657023 2 6 0 -2.118865 -0.703679 -0.656979 3 6 0 -1.176777 -1.364576 0.116390 4 6 0 -1.176214 1.364703 0.116236 5 1 0 -2.684165 1.244611 -1.413627 6 1 0 -2.684552 -1.244043 -1.413556 7 1 0 -1.075175 -2.444833 0.022530 8 1 0 -1.074355 2.444940 0.022413 9 6 0 -0.728491 0.779125 1.439994 10 1 0 0.254778 1.183578 1.704131 11 1 0 -1.416943 1.142150 2.215738 12 6 0 -0.728671 -0.779069 1.440027 13 1 0 -1.417041 -1.141898 2.215939 14 1 0 0.254558 -1.183744 1.703992 15 8 0 1.822861 1.147713 -0.248669 16 6 0 2.430265 -0.000178 0.336273 17 1 0 3.507332 -0.000264 0.122866 18 1 0 2.261432 -0.000192 1.421874 19 8 0 1.822699 -1.147989 -0.248693 20 6 0 0.740109 -0.694647 -0.998735 21 1 0 0.460528 -1.344628 -1.811070 22 6 0 0.740113 0.694544 -0.998674 23 1 0 0.460867 1.344482 -1.811172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400991 1.386512 0.000000 4 C 1.386541 2.400970 2.729279 0.000000 5 H 1.088300 2.165158 3.379501 2.151469 0.000000 6 H 2.165154 1.088303 2.151429 3.379483 2.488654 7 H 3.386219 2.140710 1.089076 3.812027 4.273569 8 H 2.140717 3.386204 3.812052 1.089078 2.468702 9 C 2.517071 2.920470 2.558973 1.515154 3.490629 10 H 3.382024 3.843274 3.326163 2.145216 4.285034 11 H 2.989486 3.486012 3.278509 2.124944 3.845600 12 C 2.920528 2.517093 1.515134 2.558999 4.007815 13 H 3.486247 2.989691 2.124952 3.278689 4.524906 14 H 3.843241 3.381979 2.145204 3.326058 4.924687 15 O 3.987359 4.373965 3.929719 3.028975 4.656157 16 C 4.709063 4.709145 3.862730 3.862384 5.546985 17 H 5.723289 5.723377 4.878757 4.878400 6.499627 18 H 4.899282 4.899339 3.922641 3.922376 5.835111 19 O 4.373926 3.987485 3.029364 3.929411 5.233872 20 C 3.200904 2.879342 2.316627 3.025950 3.957083 21 H 3.490173 2.897587 2.529084 3.705929 4.092824 22 C 2.879121 3.200865 3.026187 2.316127 3.492913 23 H 2.897591 3.490292 3.706261 2.528902 3.171630 6 7 8 9 10 6 H 0.000000 7 H 2.468670 0.000000 8 H 4.273563 4.889773 0.000000 9 C 4.007759 3.538827 2.214519 0.000000 10 H 4.924730 4.214489 2.487127 1.095521 0.000000 11 H 4.524657 4.218224 2.573966 1.098877 1.748744 12 C 3.490645 2.214527 3.538836 1.558195 2.211087 13 H 3.845810 2.574016 4.218341 2.183237 2.909427 14 H 4.284986 2.487136 4.214388 2.211094 2.367322 15 O 5.233949 4.623693 3.185929 3.081693 2.504715 16 C 5.547112 4.285193 4.284795 3.435586 2.829321 17 H 6.499770 5.194743 5.194321 4.503829 3.805390 18 H 5.835202 4.366621 4.366306 3.089871 2.346836 19 O 4.656333 3.186383 4.623370 3.615799 3.421710 20 C 3.493167 2.720549 3.767231 3.205650 3.326974 21 H 3.171697 2.632664 4.480888 4.061220 4.334835 22 C 3.957092 3.767468 2.720073 2.847991 2.789239 23 H 4.092948 4.481160 2.632479 3.507746 3.525013 11 12 13 14 15 11 H 0.000000 12 C 2.183238 0.000000 13 H 2.284048 1.098881 0.000000 14 H 2.909567 1.095526 1.748738 0.000000 15 O 4.070584 3.615867 4.670501 3.421717 0.000000 16 C 4.431513 3.435669 4.431528 2.829344 1.424342 17 H 5.471170 4.503906 5.471174 3.805408 2.072036 18 H 3.932633 3.089934 3.932582 2.346898 2.073823 19 O 4.670485 3.081779 4.070672 2.504660 2.295701 20 C 4.284802 2.848157 3.897110 2.789213 2.264782 21 H 5.091575 3.507660 4.447828 3.524764 3.241729 22 C 3.896881 3.205639 4.284807 3.326880 1.392915 23 H 4.447820 4.061375 5.091783 4.334844 2.082105 16 17 18 19 20 16 C 0.000000 17 H 1.098006 0.000000 18 H 1.098651 1.799914 0.000000 19 O 1.424357 2.072033 2.073817 0.000000 20 C 2.262998 3.065563 2.942114 1.392868 0.000000 21 H 3.209126 3.851030 3.937345 2.082113 1.077278 22 C 2.263037 3.065634 2.942128 2.264815 1.389191 23 H 3.209075 3.850947 3.937355 3.241656 2.212708 21 22 23 21 H 0.000000 22 C 2.212776 0.000000 23 H 2.689111 1.077289 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 2.110116 -0.704150 -0.725646 2 6 0 2.110267 0.703640 -0.725878 3 6 0 1.194501 1.364648 0.078397 4 6 0 1.194063 -1.364632 0.078783 5 1 0 2.650073 -1.244772 -1.500611 6 1 0 2.650344 1.243882 -1.501028 7 1 0 1.089770 2.444882 -0.012224 8 1 0 1.089179 -2.444891 -0.011379 9 6 0 0.790772 -0.778818 1.416644 10 1 0 -0.183107 -1.183260 1.713549 11 1 0 1.504765 -1.141665 2.169031 12 6 0 0.790879 0.779377 1.416373 13 1 0 1.504762 1.142383 2.168794 14 1 0 -0.183004 1.184062 1.712951 15 8 0 -1.815536 -1.147835 -0.185798 16 6 0 -2.403120 0.000143 0.418885 17 1 0 -3.486714 0.000144 0.241568 18 1 0 -2.198125 0.000373 1.498241 19 8 0 -1.815483 1.147866 -0.186266 20 6 0 -0.758526 0.694425 -0.971958 21 1 0 -0.506262 1.344261 -1.793301 22 6 0 -0.758462 -0.694766 -0.971632 23 1 0 -0.506476 -1.344849 -1.792879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100610 1.0129580 0.9488553 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 650.5603377422 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2 Opt to TS B3613G 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000341 0.000024 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668683 A.U. after 9 cycles NFock= 9 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 0.000038143 0.000053741 0.000006529 2 6 0.000027782 -0.000052111 0.000003164 3 6 -0.000097266 0.000008388 0.000021449 4 6 -0.000111310 -0.000011812 0.000024837 5 1 -0.000004747 0.000004648 0.000007910 6 1 -0.000005158 -0.000004261 0.000008435 7 1 0.000026685 0.000005528 -0.000013143 8 1 0.000030100 -0.000006127 -0.000014910 9 6 0.000006638 0.000002873 -0.000037875 10 1 -0.000002741 -0.000010312 0.000047713 11 1 -0.000012309 0.000000463 -0.000006286 12 6 0.000006336 -0.000001667 -0.000034154 13 1 -0.000011841 -0.000000178 -0.000006568 14 1 -0.000004175 0.000010600 0.000046269 15 8 -0.000013695 0.000070280 -0.000019691 16 6 0.000095532 0.000000571 -0.000003303 17 1 -0.000003122 0.000000795 -0.000014822 18 1 -0.000016548 -0.000000185 0.000010597 19 8 -0.000010787 -0.000069638 -0.000020995 20 6 0.000045010 0.000130848 -0.000030628 21 1 -0.000021338 -0.000017974 0.000029980 22 6 0.000063768 -0.000132138 -0.000038099 23 1 -0.000024957 0.000017670 0.000033591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132138 RMS 0.000039661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050180 RMS 0.000012946 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 --- -0.04019 0.00053 0.00103 0.00208 0.00369 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01976 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09330 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16191 Eigenvalues --- 0.16906 0.18892 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28222 0.29802 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40705 0.40979 0.43195 Eigenvectors required to have negative eigenvalues: R8 R11 D97 D95 D88 1 -0.56830 -0.56505 0.17002 -0.16848 -0.14657 D77 R26 D96 D92 D12 1 0.14511 0.13203 0.11883 -0.11674 0.10519 RFO step: Lambda0=2.284391127D-07 Lambda=-1.02993570D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124207 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R2 2.62018 -0.00004 0.00000 0.00003 0.00003 2.62021 R3 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R4 2.62013 -0.00004 0.00000 0.00032 0.00033 2.62045 R5 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R6 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R7 2.86319 -0.00001 0.00000 0.00005 0.00005 2.86324 R8 4.37779 0.00004 0.00000 -0.00408 -0.00408 4.37371 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 2.86323 -0.00001 0.00000 -0.00016 -0.00016 2.86306 R11 4.37685 0.00005 0.00000 0.00075 0.00076 4.37760 R12 2.07024 0.00002 0.00000 0.00006 0.00006 2.07029 R13 2.07658 0.00000 0.00000 0.00004 0.00004 2.07662 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43488 0.00001 0.00000 0.00892 0.00892 4.44380 R16 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R17 2.07024 0.00002 0.00000 0.00000 0.00000 2.07025 R18 4.43499 0.00002 0.00000 0.00899 0.00899 4.44399 R19 2.69162 0.00003 0.00000 0.00042 0.00042 2.69204 R20 2.63223 0.00002 0.00000 -0.00021 -0.00020 2.63202 R21 2.07493 0.00000 0.00000 0.00000 0.00000 2.07492 R22 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R23 2.69164 0.00003 0.00000 0.00025 0.00025 2.69190 R24 2.63214 0.00002 0.00000 0.00030 0.00030 2.63244 R25 2.03576 -0.00001 0.00000 0.00003 0.00003 2.03580 R26 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R27 2.03578 -0.00001 0.00000 -0.00008 -0.00008 2.03570 A1 2.06749 0.00000 0.00000 0.00006 0.00006 2.06755 A2 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A3 2.09936 0.00000 0.00000 -0.00004 -0.00003 2.09932 A4 2.06755 0.00000 0.00000 -0.00029 -0.00029 2.06726 A5 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A6 2.09933 0.00000 0.00000 0.00012 0.00012 2.09945 A7 2.08073 0.00000 0.00000 0.00006 0.00006 2.08079 A8 2.09906 0.00000 0.00000 -0.00059 -0.00059 2.09847 A9 1.72732 0.00000 0.00000 0.00043 0.00043 1.72776 A10 2.01641 0.00000 0.00000 -0.00009 -0.00008 2.01632 A11 1.73976 -0.00001 0.00000 -0.00048 -0.00048 1.73928 A12 1.63489 0.00000 0.00000 0.00144 0.00144 1.63633 A13 2.08070 0.00000 0.00000 0.00023 0.00023 2.08093 A14 2.09897 0.00000 0.00000 -0.00009 -0.00009 2.09889 A15 1.72751 0.00000 0.00000 -0.00053 -0.00053 1.72697 A16 2.01637 0.00000 0.00000 0.00014 0.00014 2.01651 A17 1.73974 -0.00001 0.00000 -0.00050 -0.00050 1.73924 A18 1.63509 0.00000 0.00000 0.00038 0.00038 1.63547 A19 1.91047 0.00001 0.00000 0.00063 0.00063 1.91111 A20 1.87964 -0.00001 0.00000 -0.00016 -0.00016 1.87948 A21 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A22 1.84433 0.00000 0.00000 -0.00013 -0.00013 1.84420 A23 1.94904 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A24 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A25 2.15581 0.00001 0.00000 0.00021 0.00020 2.15602 A26 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96755 A27 1.87967 -0.00001 0.00000 -0.00035 -0.00035 1.87932 A28 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A29 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A30 1.94904 -0.00001 0.00000 -0.00016 -0.00017 1.94887 A31 1.84431 0.00000 0.00000 -0.00002 -0.00002 1.84430 A32 2.15581 0.00001 0.00000 -0.00006 -0.00007 2.15575 A33 1.86546 -0.00002 0.00000 -0.00003 -0.00003 1.86543 A34 1.91618 0.00000 0.00000 -0.00008 -0.00008 1.91610 A35 1.91800 -0.00001 0.00000 -0.00017 -0.00017 1.91783 A36 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A37 1.92069 0.00002 0.00000 0.00021 0.00021 1.92090 A38 1.91616 0.00000 0.00000 0.00004 0.00004 1.91620 A39 1.91798 -0.00001 0.00000 -0.00001 -0.00001 1.91796 A40 1.05728 -0.00001 0.00000 -0.00252 -0.00252 1.05476 A41 1.82372 0.00001 0.00000 -0.00037 -0.00037 1.82335 A42 1.82368 0.00001 0.00000 -0.00012 -0.00012 1.82356 A43 1.86544 -0.00001 0.00000 0.00006 0.00006 1.86551 A44 1.86481 0.00000 0.00000 0.00085 0.00085 1.86566 A45 1.54454 -0.00002 0.00000 0.00027 0.00027 1.54482 A46 1.86415 0.00000 0.00000 0.00060 0.00060 1.86475 A47 1.99477 -0.00002 0.00000 -0.00045 -0.00045 1.99432 A48 1.90228 0.00002 0.00000 -0.00016 -0.00016 1.90212 A49 2.21854 0.00001 0.00000 -0.00043 -0.00043 2.21811 A50 1.86484 0.00000 0.00000 0.00060 0.00060 1.86544 A51 1.86436 0.00000 0.00000 -0.00048 -0.00048 1.86388 A52 1.54481 -0.00002 0.00000 -0.00129 -0.00129 1.54352 A53 1.90219 0.00002 0.00000 0.00035 0.00035 1.90254 A54 1.99469 -0.00002 0.00000 0.00005 0.00005 1.99474 A55 2.21840 0.00001 0.00000 0.00038 0.00037 2.21877 D1 0.00012 0.00000 0.00000 -0.00065 -0.00065 -0.00053 D2 -2.89991 0.00000 0.00000 -0.00039 -0.00039 -2.90031 D3 2.90003 0.00000 0.00000 -0.00026 -0.00026 2.89977 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.99695 -0.00001 0.00000 -0.00097 -0.00097 2.99598 D6 -0.60027 0.00000 0.00000 -0.00021 -0.00021 -0.60048 D7 1.13881 0.00000 0.00000 -0.00011 -0.00011 1.13870 D8 0.09830 -0.00001 0.00000 -0.00137 -0.00137 0.09693 D9 2.78427 0.00000 0.00000 -0.00061 -0.00061 2.78366 D10 -1.75983 0.00000 0.00000 -0.00051 -0.00051 -1.76034 D11 -2.99681 0.00001 0.00000 0.00015 0.00015 -2.99666 D12 0.60001 0.00000 0.00000 0.00169 0.00169 0.60170 D13 -1.13875 0.00000 0.00000 -0.00013 -0.00013 -1.13889 D14 -0.09804 0.00001 0.00000 -0.00011 -0.00011 -0.09815 D15 -2.78441 0.00000 0.00000 0.00144 0.00144 -2.78298 D16 1.76001 0.00000 0.00000 -0.00039 -0.00039 1.75962 D17 -0.56828 0.00000 0.00000 -0.00194 -0.00194 -0.57022 D18 1.53721 0.00000 0.00000 -0.00231 -0.00231 1.53490 D19 -2.74891 0.00000 0.00000 -0.00219 -0.00219 -2.75110 D20 3.01256 -0.00001 0.00000 -0.00049 -0.00049 3.01207 D21 -1.16514 -0.00001 0.00000 -0.00086 -0.00086 -1.16600 D22 0.83193 -0.00001 0.00000 -0.00074 -0.00074 0.83119 D23 1.22261 0.00000 0.00000 -0.00067 -0.00067 1.22194 D24 -2.95509 0.00000 0.00000 -0.00104 -0.00104 -2.95612 D25 -0.95802 0.00000 0.00000 -0.00092 -0.00091 -0.95893 D26 3.02019 0.00002 0.00000 0.00076 0.00076 3.02096 D27 -1.25651 0.00000 0.00000 0.00047 0.00047 -1.25604 D28 0.98635 0.00000 0.00000 0.00024 0.00024 0.98659 D29 -1.13569 0.00002 0.00000 0.00081 0.00081 -1.13488 D30 0.87079 -0.00001 0.00000 0.00052 0.00052 0.87131 D31 3.11365 0.00000 0.00000 0.00029 0.00029 3.11394 D32 0.90084 0.00002 0.00000 0.00097 0.00097 0.90182 D33 2.90732 -0.00001 0.00000 0.00068 0.00068 2.90801 D34 -1.13300 0.00000 0.00000 0.00045 0.00045 -1.13255 D35 2.74926 0.00000 0.00000 0.00013 0.00013 2.74939 D36 -1.53685 0.00000 0.00000 0.00021 0.00021 -1.53664 D37 0.56863 0.00000 0.00000 -0.00012 -0.00011 0.56852 D38 -0.83196 0.00001 0.00000 0.00088 0.00088 -0.83108 D39 1.16511 0.00001 0.00000 0.00096 0.00096 1.16607 D40 -3.01259 0.00001 0.00000 0.00064 0.00064 -3.01195 D41 0.95806 0.00000 0.00000 0.00054 0.00053 0.95859 D42 2.95513 0.00000 0.00000 0.00062 0.00062 2.95575 D43 -1.22257 0.00000 0.00000 0.00029 0.00029 -1.22228 D44 -3.02026 -0.00002 0.00000 -0.00048 -0.00048 -3.02074 D45 -0.98641 0.00000 0.00000 -0.00002 -0.00002 -0.98642 D46 1.25644 0.00000 0.00000 -0.00019 -0.00019 1.25626 D47 1.13561 -0.00002 0.00000 -0.00042 -0.00042 1.13519 D48 -3.11372 0.00000 0.00000 0.00004 0.00004 -3.11368 D49 -0.87087 0.00001 0.00000 -0.00013 -0.00013 -0.87100 D50 -0.90093 -0.00002 0.00000 -0.00057 -0.00057 -0.90150 D51 1.13293 0.00000 0.00000 -0.00011 -0.00011 1.13282 D52 -2.90741 0.00001 0.00000 -0.00028 -0.00028 -2.90769 D53 -1.77388 0.00001 0.00000 0.00253 0.00253 -1.77135 D54 2.48961 0.00001 0.00000 0.00248 0.00248 2.49210 D55 0.41747 0.00001 0.00000 0.00279 0.00279 0.42025 D56 -0.00019 0.00000 0.00000 0.00111 0.00111 0.00092 D57 -2.08974 0.00001 0.00000 0.00163 0.00163 -2.08812 D58 2.15925 0.00001 0.00000 0.00180 0.00180 2.16106 D59 -2.15963 -0.00001 0.00000 0.00044 0.00044 -2.15920 D60 2.03400 0.00000 0.00000 0.00096 0.00096 2.03496 D61 -0.00019 0.00000 0.00000 0.00114 0.00114 0.00094 D62 2.08933 -0.00001 0.00000 0.00076 0.00076 2.09009 D63 -0.00022 0.00000 0.00000 0.00128 0.00128 0.00106 D64 -2.03441 0.00000 0.00000 0.00145 0.00146 -2.03295 D65 -0.45144 -0.00001 0.00000 -0.00328 -0.00328 -0.45472 D66 1.27085 -0.00001 0.00000 -0.00367 -0.00367 1.26719 D67 1.77419 -0.00001 0.00000 -0.00421 -0.00421 1.76998 D68 -0.41715 -0.00001 0.00000 -0.00453 -0.00453 -0.42168 D69 -2.48927 -0.00001 0.00000 -0.00432 -0.00432 -2.49359 D70 0.45129 0.00001 0.00000 0.00406 0.00406 0.45535 D71 -1.27107 0.00001 0.00000 0.00486 0.00486 -1.26620 D72 2.24132 0.00000 0.00000 -0.00138 -0.00138 2.23994 D73 -1.92699 0.00002 0.00000 -0.00128 -0.00128 -1.92827 D74 0.15878 0.00000 0.00000 -0.00139 -0.00139 0.15739 D75 1.90935 0.00001 0.00000 0.00119 0.00119 1.91053 D76 -0.09924 0.00000 0.00000 0.00126 0.00126 -0.09797 D77 -2.69598 -0.00002 0.00000 0.00001 0.00001 -2.69597 D78 0.48150 -0.00001 0.00000 0.00133 0.00133 0.48283 D79 1.57738 -0.00001 0.00000 -0.00138 -0.00138 1.57600 D80 2.59367 0.00000 0.00000 0.00125 0.00125 2.59492 D81 -2.59364 0.00000 0.00000 -0.00146 -0.00146 -2.59510 D82 -1.57739 0.00001 0.00000 0.00143 0.00143 -1.57596 D83 -0.48151 0.00001 0.00000 -0.00128 -0.00128 -0.48279 D84 -0.15871 0.00000 0.00000 0.00099 0.00099 -0.15772 D85 -2.24127 0.00000 0.00000 0.00106 0.00106 -2.24021 D86 1.92708 -0.00002 0.00000 0.00078 0.00078 1.92785 D87 -1.90932 -0.00001 0.00000 -0.00127 -0.00127 -1.91059 D88 2.69630 0.00002 0.00000 -0.00184 -0.00184 2.69446 D89 0.09905 0.00000 0.00000 -0.00021 -0.00021 0.09884 D90 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D91 2.00891 0.00001 0.00000 0.00057 0.00056 2.00947 D92 -1.76666 0.00002 0.00000 0.00189 0.00189 -1.76477 D93 -2.00877 -0.00001 0.00000 -0.00128 -0.00128 -2.01005 D94 0.00012 0.00000 0.00000 -0.00066 -0.00066 -0.00054 D95 2.50773 0.00001 0.00000 0.00067 0.00067 2.50840 D96 1.76623 -0.00002 0.00000 0.00061 0.00061 1.76684 D97 -2.50807 -0.00001 0.00000 0.00123 0.00123 -2.50683 D98 -0.00045 0.00000 0.00000 0.00256 0.00256 0.00211 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006818 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-4.007466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118375 0.704041 -0.657189 2 6 0 -2.118267 -0.703716 -0.657325 3 6 0 -1.175656 -1.364221 0.116051 4 6 0 -1.176510 1.364833 0.116621 5 1 0 -2.683905 1.244565 -1.413772 6 1 0 -2.683696 -1.244216 -1.413983 7 1 0 -1.073434 -2.444415 0.022183 8 1 0 -1.074095 2.444976 0.022460 9 6 0 -0.729611 0.779331 1.440591 10 1 0 0.253402 1.183632 1.706030 11 1 0 -1.418848 1.142194 2.215745 12 6 0 -0.729805 -0.778827 1.440528 13 1 0 -1.419938 -1.141599 2.214904 14 1 0 0.252846 -1.183357 1.706862 15 8 0 1.823364 1.147590 -0.248995 16 6 0 2.431880 -0.000523 0.334895 17 1 0 3.508505 -0.000690 0.119282 18 1 0 2.265040 -0.000334 1.420810 19 8 0 1.822926 -1.148404 -0.248815 20 6 0 0.739525 -0.694878 -0.997871 21 1 0 0.460123 -1.344588 -1.810508 22 6 0 0.740236 0.694337 -0.998197 23 1 0 0.459937 1.344488 -1.810105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407757 0.000000 3 C 2.400901 1.386684 0.000000 4 C 1.386557 2.400999 2.729054 0.000000 5 H 1.088305 2.165169 3.379488 2.151466 0.000000 6 H 2.165186 1.088293 2.151649 3.379571 2.488781 7 H 3.386181 2.140897 1.089073 3.811812 4.273658 8 H 2.140864 3.386247 3.811699 1.089065 2.468854 9 C 2.516946 2.920453 2.558940 1.515067 3.490429 10 H 3.382328 3.843481 3.325928 2.145624 4.285400 11 H 2.989159 3.485844 3.278715 2.124763 3.845028 12 C 2.920179 2.516835 1.515160 2.558819 4.007450 13 H 3.484698 2.988161 2.124715 3.277843 4.523127 14 H 3.843656 3.382545 2.145694 3.326439 4.925207 15 O 3.987565 4.373846 3.928941 3.029870 4.656349 16 C 4.710145 4.709864 3.862885 3.864236 5.547913 17 H 5.723752 5.723454 4.878585 4.879962 6.499758 18 H 4.901893 4.901711 3.924407 3.925411 5.837524 19 O 4.374035 3.987184 3.028399 3.930206 5.234019 20 C 3.200099 2.878025 2.314468 3.025837 3.956550 21 H 3.489367 2.896315 2.527408 3.705854 4.092191 22 C 2.878896 3.200279 3.024872 2.316527 3.492878 23 H 2.896046 3.488722 3.704369 2.527972 3.170301 6 7 8 9 10 6 H 0.000000 7 H 2.469007 0.000000 8 H 4.273678 4.889391 0.000000 9 C 4.007716 3.538733 2.214529 0.000000 10 H 4.924985 4.214090 2.487498 1.095551 0.000000 11 H 4.524348 4.218387 2.574217 1.098901 1.748699 12 C 3.490346 2.214490 3.538694 1.558158 2.210980 13 H 3.844013 2.573988 4.217812 2.183137 2.909591 14 H 4.285633 2.487453 4.214591 2.210942 2.366989 15 O 5.233692 4.622497 3.186246 3.083504 2.507629 16 C 5.547474 4.284580 4.286017 3.438860 2.833373 17 H 6.499278 5.193783 5.195274 4.507318 3.809998 18 H 5.837232 4.367504 4.368608 3.094544 2.351556 19 O 4.655797 3.184649 4.623710 3.617416 3.423919 20 C 3.491900 2.718126 3.766825 3.205893 3.328092 21 H 3.170317 2.630622 4.480445 4.061544 4.335974 22 C 3.956536 3.765945 2.719976 2.848747 2.790925 23 H 4.091544 4.479318 2.631087 3.507342 3.525867 11 12 13 14 15 11 H 0.000000 12 C 2.183132 0.000000 13 H 2.283794 1.098883 0.000000 14 H 2.908902 1.095527 1.748730 0.000000 15 O 4.072703 3.617215 4.672279 3.424210 0.000000 16 C 4.435257 3.438668 4.435425 2.833651 1.424564 17 H 5.475414 4.507157 5.475661 3.810306 2.072166 18 H 3.938061 3.094436 3.938545 2.351658 2.073898 19 O 4.672258 3.083327 4.072607 2.508196 2.295994 20 C 4.284943 2.848117 3.896763 2.791245 2.264997 21 H 5.091693 3.507884 4.447446 3.527159 3.241559 22 C 3.897646 3.206028 4.284977 3.328757 1.392806 23 H 4.447272 4.060858 5.090703 4.336121 2.082011 16 17 18 19 20 16 C 0.000000 17 H 1.098003 0.000000 18 H 1.098656 1.800050 0.000000 19 O 1.424490 2.072177 2.073927 0.000000 20 C 2.263285 3.065481 2.942720 1.393029 0.000000 21 H 3.208908 3.850037 3.937786 2.081972 1.077297 22 C 2.263101 3.065148 2.942650 2.264837 1.389215 23 H 3.209149 3.850429 3.937734 3.241894 2.212896 21 22 23 21 H 0.000000 22 C 2.212584 0.000000 23 H 2.689076 1.077246 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 2.109836 -0.702892 -0.727286 2 6 0 2.109291 0.704865 -0.726364 3 6 0 1.193145 1.364485 0.078913 4 6 0 1.194855 -1.364569 0.077409 5 1 0 2.649646 -1.242670 -1.502949 6 1 0 2.648666 1.246111 -1.501289 7 1 0 1.087478 2.444714 -0.010639 8 1 0 1.089649 -2.444675 -0.014047 9 6 0 0.792764 -0.780192 1.416160 10 1 0 -0.180595 -1.185016 1.714358 11 1 0 1.507909 -1.143399 2.167313 12 6 0 0.792478 0.777965 1.417258 13 1 0 1.508269 1.140395 2.168146 14 1 0 -0.180737 1.181972 1.716943 15 8 0 -1.815725 -1.148052 -0.186480 16 6 0 -2.404519 -0.000573 0.418496 17 1 0 -3.487814 -0.000604 0.239381 18 1 0 -2.201084 -0.001508 1.498153 19 8 0 -1.815987 1.147941 -0.184596 20 6 0 -0.758373 0.695328 -0.970168 21 1 0 -0.506786 1.345731 -1.791294 22 6 0 -0.758668 -0.693887 -0.971510 23 1 0 -0.505761 -1.343345 -1.792912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100568 1.0126847 0.9486183 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 650.5213657706 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2 Opt to TS B3613G 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000480 -0.000192 -0.000113 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668911 A.U. after 9 cycles NFock= 9 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 -0.000028599 -0.000015741 -0.000010220 2 6 0.000024920 0.000007546 0.000002324 3 6 -0.000020818 0.000017506 0.000007210 4 6 0.000044236 -0.000000490 -0.000009957 5 1 -0.000000989 -0.000001794 0.000000260 6 1 0.000001263 -0.000000053 -0.000002233 7 1 0.000006599 0.000001345 -0.000009623 8 1 -0.000011404 0.000001958 0.000001355 9 6 -0.000007596 0.000003476 0.000022330 10 1 0.000005161 0.000004857 -0.000012848 11 1 0.000004152 -0.000002192 0.000000164 12 6 -0.000005959 -0.000008257 0.000001633 13 1 0.000002888 0.000000916 0.000002264 14 1 0.000014584 -0.000006273 -0.000006823 15 8 0.000024363 -0.000054456 0.000013521 16 6 -0.000045463 -0.000002935 -0.000039783 17 1 -0.000001007 -0.000003541 -0.000003649 18 1 -0.000011295 0.000000151 -0.000002721 19 8 0.000004013 0.000050805 0.000020427 20 6 0.000045532 -0.000026415 -0.000001512 21 1 -0.000009110 -0.000002492 0.000008811 22 6 -0.000049484 0.000033686 0.000030498 23 1 0.000014014 0.000002394 -0.000011431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054456 RMS 0.000018872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047000 RMS 0.000006967 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 --- -0.03927 0.00060 0.00118 0.00210 0.00369 Eigenvalues --- 0.00513 0.01368 0.01413 0.01474 0.01492 Eigenvalues --- 0.01795 0.01978 0.02290 0.02353 0.02510 Eigenvalues --- 0.02901 0.03108 0.03312 0.03320 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09336 0.11185 Eigenvalues --- 0.11771 0.12151 0.12714 0.15479 0.16201 Eigenvalues --- 0.16906 0.18893 0.23009 0.23905 0.25518 Eigenvalues --- 0.26021 0.27565 0.28223 0.29804 0.30385 Eigenvalues --- 0.30981 0.32066 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40707 0.40978 0.43197 Eigenvectors required to have negative eigenvalues: R8 R11 D97 D95 D88 1 -0.56857 -0.56157 0.17288 -0.17024 -0.14954 D77 R26 D96 D92 D12 1 0.14700 0.13150 0.11737 -0.11416 0.10675 RFO step: Lambda0=1.050391693D-08 Lambda=-2.88494977D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067297 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62021 0.00002 0.00000 0.00027 0.00027 2.62049 R3 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R4 2.62045 -0.00001 0.00000 -0.00032 -0.00032 2.62013 R5 2.05658 0.00000 0.00000 0.00003 0.00003 2.05660 R6 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R7 2.86324 0.00000 0.00000 -0.00021 -0.00021 2.86303 R8 4.37371 -0.00001 0.00000 0.00489 0.00489 4.37860 R9 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R10 2.86306 0.00001 0.00000 0.00022 0.00022 2.86328 R11 4.37760 -0.00001 0.00000 -0.00463 -0.00463 4.37298 R12 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R13 2.07662 0.00000 0.00000 -0.00004 -0.00004 2.07658 R14 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R15 4.44380 0.00000 0.00000 0.00056 0.00056 4.44436 R16 2.07659 0.00000 0.00000 0.00004 0.00004 2.07662 R17 2.07025 0.00000 0.00000 0.00007 0.00007 2.07032 R18 4.44399 -0.00001 0.00000 0.00026 0.00026 4.44425 R19 2.69204 -0.00004 0.00000 -0.00030 -0.00030 2.69173 R20 2.63202 -0.00001 0.00000 0.00049 0.00049 2.63251 R21 2.07492 0.00000 0.00000 0.00002 0.00002 2.07494 R22 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 R23 2.69190 -0.00005 0.00000 0.00003 0.00003 2.69193 R24 2.63244 -0.00002 0.00000 -0.00055 -0.00055 2.63189 R25 2.03580 0.00000 0.00000 -0.00012 -0.00012 2.03567 R26 2.62524 0.00000 0.00000 0.00000 0.00000 2.62523 R27 2.03570 0.00001 0.00000 0.00012 0.00012 2.03582 A1 2.06755 -0.00001 0.00000 -0.00035 -0.00035 2.06719 A2 2.09052 0.00000 0.00000 0.00005 0.00005 2.09057 A3 2.09932 0.00001 0.00000 0.00015 0.00015 2.09948 A4 2.06726 0.00001 0.00000 0.00036 0.00036 2.06761 A5 2.09056 0.00000 0.00000 -0.00005 -0.00005 2.09051 A6 2.09945 0.00000 0.00000 -0.00016 -0.00016 2.09929 A7 2.08079 0.00000 0.00000 0.00015 0.00015 2.08094 A8 2.09847 0.00001 0.00000 0.00056 0.00056 2.09903 A9 1.72776 0.00000 0.00000 -0.00099 -0.00099 1.72676 A10 2.01632 0.00000 0.00000 0.00025 0.00025 2.01657 A11 1.73928 0.00000 0.00000 -0.00011 -0.00011 1.73917 A12 1.63633 0.00000 0.00000 -0.00107 -0.00107 1.63526 A13 2.08093 0.00000 0.00000 -0.00021 -0.00021 2.08072 A14 2.09889 0.00000 0.00000 -0.00044 -0.00045 2.09844 A15 1.72697 0.00000 0.00000 0.00092 0.00092 1.72790 A16 2.01651 0.00000 0.00000 -0.00021 -0.00021 2.01630 A17 1.73924 0.00000 0.00000 0.00002 0.00002 1.73926 A18 1.63547 0.00000 0.00000 0.00100 0.00100 1.63647 A19 1.91111 -0.00001 0.00000 -0.00002 -0.00002 1.91109 A20 1.87948 0.00000 0.00000 -0.00016 -0.00016 1.87932 A21 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A22 1.84420 0.00000 0.00000 0.00012 0.00012 1.84432 A23 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A24 1.90727 0.00000 0.00000 0.00003 0.00003 1.90729 A25 2.15602 -0.00001 0.00000 -0.00024 -0.00024 2.15578 A26 1.96755 0.00000 0.00000 -0.00007 -0.00007 1.96748 A27 1.87932 0.00000 0.00000 0.00020 0.00020 1.87952 A28 1.91112 -0.00001 0.00000 -0.00002 -0.00002 1.91110 A29 1.90729 0.00000 0.00000 -0.00003 -0.00003 1.90726 A30 1.94887 0.00000 0.00000 0.00004 0.00004 1.94892 A31 1.84430 0.00000 0.00000 -0.00012 -0.00012 1.84418 A32 2.15575 -0.00001 0.00000 0.00034 0.00034 2.15609 A33 1.86543 0.00001 0.00000 0.00013 0.00013 1.86556 A34 1.91610 0.00000 0.00000 0.00013 0.00013 1.91623 A35 1.91783 0.00000 0.00000 0.00015 0.00015 1.91798 A36 1.87432 0.00001 0.00000 0.00004 0.00004 1.87435 A37 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A38 1.91620 0.00000 0.00000 -0.00013 -0.00013 1.91608 A39 1.91796 0.00000 0.00000 -0.00018 -0.00018 1.91779 A40 1.05476 0.00001 0.00000 -0.00009 -0.00009 1.05467 A41 1.82335 0.00000 0.00000 0.00008 0.00008 1.82343 A42 1.82356 0.00000 0.00000 -0.00038 -0.00038 1.82318 A43 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A44 1.86566 0.00001 0.00000 -0.00028 -0.00028 1.86538 A45 1.54482 0.00000 0.00000 -0.00166 -0.00166 1.54316 A46 1.86475 0.00000 0.00000 -0.00108 -0.00108 1.86366 A47 1.99432 0.00000 0.00000 0.00053 0.00053 1.99485 A48 1.90212 0.00000 0.00000 0.00050 0.00050 1.90262 A49 2.21811 0.00000 0.00000 0.00088 0.00088 2.21899 A50 1.86544 0.00001 0.00000 0.00027 0.00027 1.86570 A51 1.86388 0.00000 0.00000 0.00106 0.00106 1.86494 A52 1.54352 0.00000 0.00000 0.00153 0.00153 1.54505 A53 1.90254 -0.00002 0.00000 -0.00055 -0.00055 1.90199 A54 1.99474 0.00001 0.00000 -0.00051 -0.00051 1.99423 A55 2.21877 0.00000 0.00000 -0.00073 -0.00073 2.21804 D1 -0.00053 0.00001 0.00000 0.00131 0.00131 0.00078 D2 -2.90031 0.00000 0.00000 0.00068 0.00067 -2.89963 D3 2.89977 0.00000 0.00000 0.00066 0.00066 2.90043 D4 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D5 2.99598 0.00000 0.00000 0.00078 0.00078 2.99676 D6 -0.60048 0.00000 0.00000 -0.00140 -0.00140 -0.60189 D7 1.13870 0.00000 0.00000 0.00024 0.00024 1.13895 D8 0.09693 0.00000 0.00000 0.00145 0.00145 0.09839 D9 2.78366 0.00000 0.00000 -0.00073 -0.00073 2.78292 D10 -1.76034 0.00000 0.00000 0.00092 0.00092 -1.75943 D11 -2.99666 0.00000 0.00000 0.00088 0.00088 -2.99578 D12 0.60170 0.00000 0.00000 -0.00157 -0.00157 0.60013 D13 -1.13889 -0.00001 0.00000 0.00017 0.00017 -1.13871 D14 -0.09815 0.00000 0.00000 0.00153 0.00153 -0.09662 D15 -2.78298 0.00000 0.00000 -0.00092 -0.00092 -2.78389 D16 1.75962 0.00000 0.00000 0.00083 0.00083 1.76045 D17 -0.57022 0.00000 0.00000 0.00211 0.00211 -0.56810 D18 1.53490 0.00000 0.00000 0.00217 0.00217 1.53707 D19 -2.75110 0.00000 0.00000 0.00213 0.00213 -2.74897 D20 3.01207 0.00000 0.00000 -0.00022 -0.00022 3.01185 D21 -1.16600 0.00000 0.00000 -0.00017 -0.00017 -1.16617 D22 0.83119 0.00000 0.00000 -0.00021 -0.00021 0.83098 D23 1.22194 0.00000 0.00000 0.00040 0.00040 1.22235 D24 -2.95612 0.00000 0.00000 0.00045 0.00045 -2.95567 D25 -0.95893 0.00000 0.00000 0.00041 0.00041 -0.95852 D26 3.02096 0.00000 0.00000 -0.00027 -0.00027 3.02068 D27 -1.25604 0.00000 0.00000 -0.00029 -0.00029 -1.25633 D28 0.98659 0.00000 0.00000 -0.00018 -0.00018 0.98641 D29 -1.13488 -0.00001 0.00000 -0.00044 -0.00044 -1.13532 D30 0.87131 0.00000 0.00000 -0.00045 -0.00046 0.87086 D31 3.11394 0.00000 0.00000 -0.00035 -0.00035 3.11359 D32 0.90182 -0.00001 0.00000 -0.00044 -0.00044 0.90138 D33 2.90801 -0.00001 0.00000 -0.00045 -0.00045 2.90755 D34 -1.13255 -0.00001 0.00000 -0.00034 -0.00034 -1.13290 D35 2.74939 0.00000 0.00000 0.00194 0.00194 2.75133 D36 -1.53664 0.00000 0.00000 0.00199 0.00199 -1.53465 D37 0.56852 0.00000 0.00000 0.00195 0.00195 0.57047 D38 -0.83108 0.00000 0.00000 -0.00016 -0.00016 -0.83124 D39 1.16607 0.00000 0.00000 -0.00011 -0.00011 1.16596 D40 -3.01195 0.00000 0.00000 -0.00015 -0.00015 -3.01210 D41 0.95859 0.00000 0.00000 0.00033 0.00033 0.95893 D42 2.95575 0.00000 0.00000 0.00038 0.00038 2.95613 D43 -1.22228 0.00000 0.00000 0.00034 0.00034 -1.22194 D44 -3.02074 0.00001 0.00000 -0.00023 -0.00023 -3.02098 D45 -0.98642 0.00000 0.00000 -0.00022 -0.00022 -0.98664 D46 1.25626 0.00000 0.00000 -0.00022 -0.00022 1.25603 D47 1.13519 0.00001 0.00000 -0.00030 -0.00030 1.13489 D48 -3.11368 0.00000 0.00000 -0.00028 -0.00028 -3.11396 D49 -0.87100 0.00000 0.00000 -0.00029 -0.00029 -0.87129 D50 -0.90150 0.00001 0.00000 -0.00030 -0.00030 -0.90181 D51 1.13282 0.00000 0.00000 -0.00029 -0.00029 1.13253 D52 -2.90769 0.00000 0.00000 -0.00029 -0.00029 -2.90799 D53 -1.77135 0.00000 0.00000 0.00162 0.00162 -1.76973 D54 2.49210 0.00000 0.00000 0.00175 0.00175 2.49384 D55 0.42025 0.00000 0.00000 0.00165 0.00165 0.42191 D56 0.00092 0.00000 0.00000 -0.00218 -0.00218 -0.00126 D57 -2.08812 0.00000 0.00000 -0.00236 -0.00236 -2.09048 D58 2.16106 -0.00001 0.00000 -0.00222 -0.00222 2.15883 D59 -2.15920 0.00001 0.00000 -0.00217 -0.00217 -2.16137 D60 2.03496 0.00000 0.00000 -0.00236 -0.00236 2.03260 D61 0.00094 0.00000 0.00000 -0.00222 -0.00222 -0.00128 D62 2.09009 0.00000 0.00000 -0.00232 -0.00232 2.08777 D63 0.00106 0.00000 0.00000 -0.00251 -0.00251 -0.00145 D64 -2.03295 0.00000 0.00000 -0.00237 -0.00237 -2.03532 D65 -0.45472 0.00000 0.00000 -0.00069 -0.00069 -0.45542 D66 1.26719 0.00000 0.00000 -0.00119 -0.00119 1.26599 D67 1.76998 0.00000 0.00000 0.00165 0.00165 1.77163 D68 -0.42168 0.00000 0.00000 0.00172 0.00172 -0.41995 D69 -2.49359 0.00000 0.00000 0.00181 0.00181 -2.49178 D70 0.45535 0.00000 0.00000 -0.00080 -0.00080 0.45455 D71 -1.26620 0.00000 0.00000 -0.00109 -0.00109 -1.26729 D72 2.23994 0.00000 0.00000 0.00012 0.00012 2.24007 D73 -1.92827 0.00000 0.00000 0.00029 0.00029 -1.92798 D74 0.15739 0.00000 0.00000 0.00018 0.00018 0.15757 D75 1.91053 0.00000 0.00000 0.00018 0.00018 1.91071 D76 -0.09797 0.00000 0.00000 -0.00092 -0.00092 -0.09890 D77 -2.69597 0.00001 0.00000 0.00190 0.00190 -2.69407 D78 0.48283 0.00000 0.00000 0.00003 0.00003 0.48286 D79 1.57600 0.00001 0.00000 -0.00011 -0.00011 1.57589 D80 2.59492 0.00000 0.00000 0.00028 0.00028 2.59520 D81 -2.59510 0.00001 0.00000 0.00014 0.00014 -2.59495 D82 -1.57596 -0.00001 0.00000 0.00000 0.00000 -1.57596 D83 -0.48279 0.00000 0.00000 -0.00013 -0.00013 -0.48293 D84 -0.15772 0.00000 0.00000 0.00064 0.00064 -0.15708 D85 -2.24021 0.00000 0.00000 0.00053 0.00053 -2.23968 D86 1.92785 0.00001 0.00000 0.00074 0.00074 1.92859 D87 -1.91059 0.00000 0.00000 -0.00005 -0.00005 -1.91063 D88 2.69446 0.00000 0.00000 0.00181 0.00181 2.69627 D89 0.09884 -0.00001 0.00000 -0.00121 -0.00121 0.09763 D90 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00006 D91 2.00947 0.00001 0.00000 0.00069 0.00069 2.01016 D92 -1.76477 0.00000 0.00000 -0.00249 -0.00249 -1.76726 D93 -2.01005 0.00000 0.00000 0.00074 0.00074 -2.00931 D94 -0.00054 0.00001 0.00000 0.00133 0.00133 0.00079 D95 2.50840 -0.00001 0.00000 -0.00185 -0.00184 2.50656 D96 1.76684 -0.00001 0.00000 -0.00261 -0.00261 1.76422 D97 -2.50683 0.00000 0.00000 -0.00202 -0.00202 -2.50886 D98 0.00211 -0.00001 0.00000 -0.00520 -0.00520 -0.00309 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002748 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-1.389968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118079 0.704142 -0.657400 2 6 0 -2.118571 -0.703614 -0.657192 3 6 0 -1.177108 -1.364684 0.116792 4 6 0 -1.175203 1.364358 0.115932 5 1 0 -2.683296 1.244766 -1.414124 6 1 0 -2.684184 -1.244014 -1.413806 7 1 0 -1.074888 -2.444836 0.022533 8 1 0 -1.072754 2.444534 0.022072 9 6 0 -0.729672 0.778912 1.440521 10 1 0 0.253037 1.183245 1.706953 11 1 0 -1.419837 1.141871 2.214772 12 6 0 -0.729820 -0.779263 1.440646 13 1 0 -1.418956 -1.141935 2.215982 14 1 0 0.253169 -1.183789 1.705893 15 8 0 1.823092 1.148062 -0.248695 16 6 0 2.431915 0.000130 0.334836 17 1 0 3.508515 0.000098 0.119052 18 1 0 2.265257 -0.000092 1.420774 19 8 0 1.823151 -1.147846 -0.248925 20 6 0 0.740246 -0.694433 -0.998222 21 1 0 0.459562 -1.344686 -1.809898 22 6 0 0.739556 0.694780 -0.997767 23 1 0 0.460514 1.344512 -1.810525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.401008 1.386514 0.000000 4 C 1.386702 2.400869 2.729043 0.000000 5 H 1.088290 2.165189 3.379576 2.151678 0.000000 6 H 2.165164 1.088308 2.151412 3.379456 2.488779 7 H 3.386239 2.140831 1.089064 3.811659 4.273654 8 H 2.140876 3.386143 3.811824 1.089076 2.468997 9 C 2.516851 2.920159 2.558801 1.515184 3.490368 10 H 3.382587 3.843689 3.326540 2.145698 4.285669 11 H 2.988063 3.484569 3.277690 2.124729 3.843930 12 C 2.920539 2.516998 1.515049 2.558973 4.007801 13 H 3.486129 2.989434 2.124783 3.278891 4.524662 14 H 3.843469 3.382291 2.145613 3.325850 4.924958 15 O 3.987096 4.374046 3.930480 3.028120 4.655654 16 C 4.709841 4.710233 3.864622 3.862685 5.547375 17 H 5.723383 5.723798 4.880338 4.878364 6.499104 18 H 4.901876 4.902126 3.925858 3.924424 5.837337 19 O 4.373785 3.987631 3.030234 3.928666 5.233578 20 C 3.200342 2.879101 2.317054 3.024716 3.956527 21 H 3.488578 2.895941 2.528087 3.704079 4.091388 22 C 2.877848 3.200061 3.026092 2.314079 3.491669 23 H 2.896362 3.489510 3.706225 2.527292 3.170273 6 7 8 9 10 6 H 0.000000 7 H 2.468781 0.000000 8 H 4.273621 4.889370 0.000000 9 C 4.007435 3.538702 2.214498 0.000000 10 H 4.925240 4.214691 2.487448 1.095531 0.000000 11 H 4.523007 4.217744 2.573972 1.098877 1.748742 12 C 3.490477 2.214554 3.538760 1.558175 2.210964 13 H 3.845333 2.574325 4.218514 2.183142 2.908803 14 H 4.285347 2.487504 4.214031 2.211017 2.367034 15 O 5.234028 4.623934 3.184349 3.083233 2.508160 16 C 5.547983 4.286380 4.284348 3.438702 2.833720 17 H 6.499769 5.195633 5.193525 4.507223 3.810433 18 H 5.837736 4.369030 4.367480 3.094647 2.351853 19 O 4.656422 3.186613 4.622218 3.617116 3.424134 20 C 3.493061 2.720397 3.765778 3.206068 3.328816 21 H 3.170200 2.631097 4.479095 4.060686 4.336049 22 C 3.956515 3.767016 2.717752 2.847974 2.791201 23 H 4.092308 4.480705 2.630469 3.507955 3.527280 11 12 13 14 15 11 H 0.000000 12 C 2.183151 0.000000 13 H 2.283807 1.098902 0.000000 14 H 2.909742 1.095566 1.748698 0.000000 15 O 4.072504 3.617432 4.672215 3.423828 0.000000 16 C 4.435506 3.439016 4.435338 2.833442 1.424402 17 H 5.475796 4.507493 5.475521 3.810109 2.072127 18 H 3.938836 3.094833 3.938222 2.351793 2.073860 19 O 4.672213 3.083531 4.072722 2.507479 2.295908 20 C 4.285009 2.848924 3.897887 2.790869 2.264759 21 H 5.090488 3.507188 4.447207 3.525517 3.241969 22 C 3.896572 3.205889 4.284960 3.327968 1.393063 23 H 4.447448 4.061703 5.091914 4.335954 2.081952 16 17 18 19 20 16 C 0.000000 17 H 1.098012 0.000000 18 H 1.098652 1.800048 0.000000 19 O 1.424506 2.072109 2.073812 0.000000 20 C 2.263008 3.064961 2.942671 1.392735 0.000000 21 H 3.209142 3.850377 3.937730 2.082008 1.077233 22 C 2.263283 3.065453 2.942780 2.264997 1.389214 23 H 3.208794 3.849808 3.937811 3.241484 2.212551 21 22 23 21 H 0.000000 22 C 2.213002 0.000000 23 H 2.689199 1.077307 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 2.109175 -0.705288 -0.726196 2 6 0 2.109945 0.702466 -0.727521 3 6 0 1.195287 1.364579 0.077107 4 6 0 1.192830 -1.364461 0.079251 5 1 0 2.648407 -1.246851 -1.500996 6 1 0 2.649784 1.241927 -1.503389 7 1 0 1.090149 2.444653 -0.014809 8 1 0 1.087062 -2.444714 -0.009932 9 6 0 0.792404 -0.777497 1.417501 10 1 0 -0.180823 -1.181320 1.717407 11 1 0 1.508256 -1.139785 2.168390 12 6 0 0.792856 0.780677 1.415943 13 1 0 1.507856 1.144021 2.167169 14 1 0 -0.180536 1.185711 1.713803 15 8 0 -1.816028 -1.147871 -0.184132 16 6 0 -2.404574 0.000824 0.418393 17 1 0 -3.487848 0.000871 0.239093 18 1 0 -2.201334 0.002169 1.498081 19 8 0 -1.815654 1.148035 -0.186833 20 6 0 -0.758762 0.693574 -0.971789 21 1 0 -0.505528 1.342894 -1.793182 22 6 0 -0.758323 -0.695639 -0.969861 23 1 0 -0.507018 -1.346304 -1.790880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100808 1.0126728 0.9486123 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 650.5232709936 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2 Opt to TS B3613G 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000932 0.000000 0.000218 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668857 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000037543 0.000001488 0.000009087 2 6 -0.000042635 0.000011018 -0.000010838 3 6 0.000056246 -0.000012514 -0.000012014 4 6 -0.000041074 -0.000013589 0.000012688 5 1 0.000002004 0.000000878 -0.000002341 6 1 -0.000001405 0.000001811 0.000001429 7 1 -0.000015792 -0.000002841 0.000007534 8 1 0.000011317 -0.000002226 -0.000008582 9 6 -0.000000485 0.000004402 -0.000008862 10 1 0.000011802 0.000002855 -0.000004865 11 1 0.000000697 0.000000223 0.000002288 12 6 -0.000002960 0.000003004 0.000023037 13 1 0.000003185 0.000001721 -0.000000329 14 1 -0.000002156 -0.000000786 -0.000015366 15 8 -0.000011250 -0.000007858 0.000008259 16 6 -0.000009149 0.000004941 -0.000005570 17 1 -0.000000005 0.000005309 -0.000000502 18 1 -0.000008042 0.000000077 0.000004615 19 8 0.000018527 0.000012923 -0.000002779 20 6 -0.000075633 -0.000016854 0.000026846 21 1 0.000018037 -0.000000096 -0.000016686 22 6 0.000067448 0.000006399 -0.000020382 23 1 -0.000016220 -0.000000286 0.000013331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075633 RMS 0.000018831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027963 RMS 0.000005183 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 --- -0.03901 0.00078 0.00119 0.00218 0.00464 Eigenvalues --- 0.00517 0.01369 0.01410 0.01471 0.01492 Eigenvalues --- 0.01790 0.01985 0.02297 0.02351 0.02521 Eigenvalues --- 0.02900 0.03113 0.03311 0.03331 0.03729 Eigenvalues --- 0.04110 0.04285 0.04725 0.04992 0.05274 Eigenvalues --- 0.05288 0.05447 0.05459 0.06146 0.06462 Eigenvalues --- 0.08226 0.08331 0.08878 0.09344 0.11186 Eigenvalues --- 0.11771 0.12153 0.12717 0.15482 0.16204 Eigenvalues --- 0.16907 0.18909 0.23041 0.23908 0.25523 Eigenvalues --- 0.26021 0.27570 0.28224 0.29805 0.30385 Eigenvalues --- 0.30981 0.32067 0.33293 0.33991 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38804 0.38924 Eigenvalues --- 0.40718 0.40983 0.43197 Eigenvectors required to have negative eigenvalues: R11 R8 D95 D97 D77 1 -0.56554 -0.56458 -0.17135 0.17127 0.14965 D88 R26 D96 D92 D12 1 -0.14951 0.13129 0.11564 -0.11546 0.10621 RFO step: Lambda0=1.568519620D-09 Lambda=-2.81951780D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058955 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R3 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R4 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R5 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R6 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R8 4.37860 -0.00001 0.00000 -0.00291 -0.00291 4.37569 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R11 4.37298 0.00000 0.00000 0.00310 0.00310 4.37608 R12 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R14 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R15 4.44436 -0.00001 0.00000 -0.00360 -0.00360 4.44076 R16 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R17 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R18 4.44425 0.00000 0.00000 -0.00298 -0.00298 4.44127 R19 2.69173 -0.00001 0.00000 0.00006 0.00006 2.69179 R20 2.63251 -0.00001 0.00000 -0.00031 -0.00031 2.63219 R21 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 R22 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 R23 2.69193 0.00000 0.00000 -0.00015 -0.00015 2.69178 R24 2.63189 0.00001 0.00000 0.00031 0.00031 2.63220 R25 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R26 2.62523 0.00000 0.00000 0.00001 0.00001 2.62525 R27 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 A1 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A2 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A3 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A4 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A5 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A6 2.09929 0.00001 0.00000 0.00010 0.00010 2.09939 A7 2.08094 0.00000 0.00000 -0.00011 -0.00011 2.08083 A8 2.09903 0.00000 0.00000 -0.00030 -0.00030 2.09873 A9 1.72676 0.00000 0.00000 0.00063 0.00063 1.72739 A10 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A11 1.73917 0.00001 0.00000 0.00003 0.00003 1.73921 A12 1.63526 0.00000 0.00000 0.00060 0.00060 1.63585 A13 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A14 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A15 1.72790 0.00000 0.00000 -0.00057 -0.00057 1.72733 A16 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A17 1.73926 -0.00001 0.00000 0.00006 0.00006 1.73932 A18 1.63647 0.00000 0.00000 -0.00081 -0.00081 1.63566 A19 1.91109 0.00000 0.00000 -0.00013 -0.00013 1.91096 A20 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A21 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A22 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A23 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A25 2.15578 0.00000 0.00000 0.00005 0.00005 2.15583 A26 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A27 1.87952 0.00000 0.00000 -0.00010 -0.00010 1.87943 A28 1.91110 0.00000 0.00000 -0.00007 -0.00007 1.91103 A29 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A30 1.94892 0.00000 0.00000 0.00000 0.00000 1.94891 A31 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A32 2.15609 0.00000 0.00000 -0.00052 -0.00052 2.15557 A33 1.86556 0.00000 0.00000 -0.00010 -0.00010 1.86545 A34 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A35 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A36 1.87435 0.00000 0.00000 -0.00004 -0.00004 1.87432 A37 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A38 1.91608 0.00000 0.00000 0.00008 0.00008 1.91615 A39 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A40 1.05467 0.00000 0.00000 0.00089 0.00089 1.05556 A41 1.82343 0.00000 0.00000 0.00042 0.00042 1.82386 A42 1.82318 0.00000 0.00000 0.00084 0.00084 1.82402 A43 1.86544 0.00000 0.00000 0.00001 0.00001 1.86544 A44 1.86538 0.00001 0.00000 0.00014 0.00014 1.86552 A45 1.54316 0.00001 0.00000 0.00103 0.00103 1.54419 A46 1.86366 0.00001 0.00000 0.00065 0.00065 1.86432 A47 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A48 1.90262 -0.00001 0.00000 -0.00033 -0.00033 1.90229 A49 2.21899 0.00000 0.00000 -0.00048 -0.00048 2.21851 A50 1.86570 0.00000 0.00000 -0.00014 -0.00014 1.86556 A51 1.86494 -0.00001 0.00000 -0.00066 -0.00066 1.86428 A52 1.54505 0.00000 0.00000 -0.00090 -0.00090 1.54415 A53 1.90199 0.00001 0.00000 0.00027 0.00027 1.90227 A54 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A55 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 D1 0.00078 -0.00001 0.00000 -0.00076 -0.00076 0.00002 D2 -2.89963 0.00000 0.00000 -0.00041 -0.00041 -2.90004 D3 2.90043 0.00000 0.00000 -0.00034 -0.00034 2.90009 D4 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D5 2.99676 0.00000 0.00000 -0.00046 -0.00046 2.99630 D6 -0.60189 0.00000 0.00000 0.00101 0.00101 -0.60087 D7 1.13895 0.00001 0.00000 -0.00020 -0.00020 1.13875 D8 0.09839 -0.00001 0.00000 -0.00090 -0.00090 0.09749 D9 2.78292 0.00000 0.00000 0.00058 0.00058 2.78350 D10 -1.75943 0.00000 0.00000 -0.00064 -0.00064 -1.76007 D11 -2.99578 0.00000 0.00000 -0.00057 -0.00057 -2.99635 D12 0.60013 0.00000 0.00000 0.00085 0.00085 0.60098 D13 -1.13871 0.00001 0.00000 -0.00017 -0.00017 -1.13888 D14 -0.09662 -0.00001 0.00000 -0.00093 -0.00093 -0.09755 D15 -2.78389 0.00000 0.00000 0.00048 0.00048 -2.78341 D16 1.76045 0.00000 0.00000 -0.00054 -0.00054 1.75991 D17 -0.56810 0.00000 0.00000 -0.00132 -0.00132 -0.56942 D18 1.53707 0.00000 0.00000 -0.00133 -0.00133 1.53573 D19 -2.74897 0.00000 0.00000 -0.00130 -0.00130 -2.75027 D20 3.01185 0.00001 0.00000 0.00003 0.00003 3.01188 D21 -1.16617 0.00001 0.00000 0.00002 0.00002 -1.16615 D22 0.83098 0.00001 0.00000 0.00005 0.00005 0.83104 D23 1.22235 0.00000 0.00000 -0.00028 -0.00028 1.22207 D24 -2.95567 0.00000 0.00000 -0.00029 -0.00029 -2.95596 D25 -0.95852 0.00000 0.00000 -0.00026 -0.00026 -0.95878 D26 3.02068 -0.00001 0.00000 0.00013 0.00013 3.02081 D27 -1.25633 0.00000 0.00000 0.00013 0.00013 -1.25620 D28 0.98641 0.00000 0.00000 0.00013 0.00013 0.98654 D29 -1.13532 -0.00001 0.00000 0.00021 0.00021 -1.13511 D30 0.87086 0.00000 0.00000 0.00021 0.00021 0.87107 D31 3.11359 0.00000 0.00000 0.00021 0.00021 3.11380 D32 0.90138 0.00000 0.00000 0.00020 0.00020 0.90157 D33 2.90755 0.00000 0.00000 0.00020 0.00020 2.90775 D34 -1.13290 0.00001 0.00000 0.00019 0.00019 -1.13270 D35 2.75133 0.00000 0.00000 -0.00154 -0.00154 2.74979 D36 -1.53465 0.00000 0.00000 -0.00157 -0.00157 -1.53622 D37 0.57047 0.00000 0.00000 -0.00148 -0.00148 0.56899 D38 -0.83124 0.00001 0.00000 -0.00014 -0.00014 -0.83138 D39 1.16596 0.00000 0.00000 -0.00016 -0.00016 1.16580 D40 -3.01210 0.00001 0.00000 -0.00007 -0.00007 -3.01217 D41 0.95893 0.00000 0.00000 -0.00045 -0.00046 0.95847 D42 2.95613 0.00000 0.00000 -0.00048 -0.00048 2.95564 D43 -1.22194 0.00000 0.00000 -0.00039 -0.00039 -1.22233 D44 -3.02098 0.00000 0.00000 0.00025 0.00025 -3.02073 D45 -0.98664 0.00000 0.00000 0.00017 0.00017 -0.98647 D46 1.25603 0.00000 0.00000 0.00024 0.00024 1.25628 D47 1.13489 0.00000 0.00000 0.00031 0.00031 1.13520 D48 -3.11396 0.00000 0.00000 0.00023 0.00023 -3.11373 D49 -0.87129 0.00000 0.00000 0.00031 0.00031 -0.87098 D50 -0.90181 0.00000 0.00000 0.00034 0.00034 -0.90147 D51 1.13253 0.00001 0.00000 0.00027 0.00027 1.13279 D52 -2.90799 0.00000 0.00000 0.00034 0.00034 -2.90764 D53 -1.76973 0.00000 0.00000 -0.00178 -0.00178 -1.77151 D54 2.49384 0.00000 0.00000 -0.00191 -0.00191 2.49193 D55 0.42191 0.00000 0.00000 -0.00190 -0.00190 0.42001 D56 -0.00126 0.00000 0.00000 0.00154 0.00154 0.00028 D57 -2.09048 0.00000 0.00000 0.00162 0.00162 -2.08886 D58 2.15883 0.00000 0.00000 0.00148 0.00148 2.16031 D59 -2.16137 0.00000 0.00000 0.00171 0.00171 -2.15966 D60 2.03260 0.00000 0.00000 0.00178 0.00178 2.03438 D61 -0.00128 0.00000 0.00000 0.00165 0.00165 0.00037 D62 2.08777 0.00000 0.00000 0.00174 0.00174 2.08951 D63 -0.00145 0.00000 0.00000 0.00182 0.00182 0.00037 D64 -2.03532 0.00000 0.00000 0.00169 0.00169 -2.03364 D65 -0.45542 0.00000 0.00000 0.00116 0.00116 -0.45426 D66 1.26599 0.00000 0.00000 0.00206 0.00206 1.26806 D67 1.77163 0.00000 0.00000 -0.00052 -0.00052 1.77111 D68 -0.41995 0.00000 0.00000 -0.00053 -0.00053 -0.42048 D69 -2.49178 0.00000 0.00000 -0.00061 -0.00061 -2.49239 D70 0.45455 0.00000 0.00000 -0.00009 -0.00009 0.45446 D71 -1.26729 0.00000 0.00000 -0.00029 -0.00029 -1.26758 D72 2.24007 0.00000 0.00000 0.00081 0.00081 2.24087 D73 -1.92798 0.00000 0.00000 0.00073 0.00073 -1.92725 D74 0.15757 0.00000 0.00000 0.00078 0.00078 0.15835 D75 1.91071 0.00000 0.00000 -0.00072 -0.00072 1.91000 D76 -0.09890 0.00001 0.00000 -0.00001 -0.00001 -0.09890 D77 -2.69407 0.00000 0.00000 -0.00172 -0.00172 -2.69579 D78 0.48286 0.00000 0.00000 -0.00055 -0.00055 0.48231 D79 1.57589 0.00000 0.00000 0.00057 0.00057 1.57647 D80 2.59520 -0.00001 0.00000 -0.00069 -0.00069 2.59451 D81 -2.59495 0.00000 0.00000 0.00043 0.00043 -2.59452 D82 -1.57596 -0.00001 0.00000 -0.00051 -0.00051 -1.57647 D83 -0.48293 0.00000 0.00000 0.00061 0.00061 -0.48231 D84 -0.15708 0.00000 0.00000 -0.00126 -0.00126 -0.15834 D85 -2.23968 0.00000 0.00000 -0.00119 -0.00119 -2.24087 D86 1.92859 0.00000 0.00000 -0.00133 -0.00133 1.92725 D87 -1.91063 0.00000 0.00000 0.00060 0.00060 -1.91004 D88 2.69627 -0.00001 0.00000 -0.00054 -0.00054 2.69573 D89 0.09763 0.00001 0.00000 0.00126 0.00126 0.09889 D90 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D91 2.01016 -0.00001 0.00000 -0.00045 -0.00045 2.00971 D92 -1.76726 0.00001 0.00000 0.00144 0.00145 -1.76581 D93 -2.00931 -0.00001 0.00000 -0.00041 -0.00041 -2.00972 D94 0.00079 -0.00001 0.00000 -0.00079 -0.00079 0.00001 D95 2.50656 0.00000 0.00000 0.00111 0.00111 2.50767 D96 1.76422 0.00001 0.00000 0.00162 0.00162 1.76585 D97 -2.50886 0.00001 0.00000 0.00125 0.00125 -2.50761 D98 -0.00309 0.00002 0.00000 0.00314 0.00314 0.00005 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002947 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-1.401902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118339 0.704054 -0.657177 2 6 0 -2.118386 -0.703701 -0.657219 3 6 0 -1.176156 -1.364395 0.116310 4 6 0 -1.176054 1.364661 0.116369 5 1 0 -2.683867 1.244608 -1.413731 6 1 0 -2.683925 -1.244171 -1.413825 7 1 0 -1.073918 -2.444568 0.022258 8 1 0 -1.073746 2.444829 0.022321 9 6 0 -0.729284 0.779187 1.440456 10 1 0 0.253755 1.183485 1.705784 11 1 0 -1.418512 1.142149 2.215552 12 6 0 -0.729552 -0.778991 1.440487 13 1 0 -1.419198 -1.141672 2.215345 14 1 0 0.253257 -1.183598 1.706202 15 8 0 1.823320 1.147703 -0.249096 16 6 0 2.431416 -0.000291 0.335154 17 1 0 3.508204 -0.000421 0.120391 18 1 0 2.263698 -0.000265 1.420945 19 8 0 1.823043 -1.148136 -0.249077 20 6 0 0.739821 -0.694694 -0.998201 21 1 0 0.459904 -1.344654 -1.810425 22 6 0 0.739982 0.694527 -0.998210 23 1 0 0.460182 1.344573 -1.810408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400931 1.386600 0.000000 4 C 1.386606 2.400947 2.729056 0.000000 5 H 1.088299 2.165176 3.379514 2.151539 0.000000 6 H 2.165175 1.088299 2.151542 3.379523 2.488779 7 H 3.386188 2.140846 1.089070 3.811760 4.273643 8 H 2.140838 3.386190 3.811759 1.089071 2.468858 9 C 2.516979 2.920411 2.558906 1.515120 3.490471 10 H 3.382346 3.843475 3.326073 2.145558 4.285409 11 H 2.989022 3.485655 3.278462 2.124821 3.844907 12 C 2.920332 2.516922 1.515123 2.558885 4.007599 13 H 3.485238 2.988696 2.124764 3.278189 4.523705 14 H 3.843600 3.382418 2.145616 3.326277 4.925126 15 O 3.987484 4.373935 3.929506 3.029336 4.656232 16 C 4.709681 4.709595 3.863062 3.863263 5.547476 17 H 5.723538 5.723443 4.878901 4.879113 6.499644 18 H 4.900704 4.900637 3.923713 3.923880 5.836394 19 O 4.373974 3.987351 3.029105 3.929667 5.233917 20 C 3.200292 2.878489 2.315514 3.025522 3.956665 21 H 3.489201 2.896254 2.527725 3.705305 4.092059 22 C 2.878609 3.200247 3.025376 2.315720 3.492562 23 H 2.896373 3.489167 3.705180 2.527873 3.170551 6 7 8 9 10 6 H 0.000000 7 H 2.468888 0.000000 8 H 4.273629 4.889398 0.000000 9 C 4.007682 3.538737 2.214526 0.000000 10 H 4.924981 4.214231 2.487428 1.095546 0.000000 11 H 4.524176 4.218273 2.574122 1.098886 1.748728 12 C 3.490424 2.214523 3.538739 1.558178 2.211014 13 H 3.844596 2.574178 4.218019 2.183148 2.909429 14 H 4.285473 2.487390 4.214484 2.211003 2.367082 15 O 5.233823 4.622990 3.185780 3.083208 2.507263 16 C 5.547330 4.284830 4.285165 3.437921 2.832342 17 H 6.499476 5.194163 5.194530 4.506292 3.808746 18 H 5.836283 4.366993 4.367284 3.092873 2.349950 19 O 4.656031 3.185396 4.623250 3.617107 3.423536 20 C 3.492378 2.719016 3.766576 3.205876 3.327965 21 H 3.170339 2.630808 4.480092 4.061170 4.335633 22 C 3.956567 3.766365 2.719311 2.848333 2.790534 23 H 4.091978 4.479924 2.631044 3.507507 3.525928 11 12 13 14 15 11 H 0.000000 12 C 2.183155 0.000000 13 H 2.283820 1.098888 0.000000 14 H 2.909183 1.095549 1.748740 0.000000 15 O 4.072345 3.617180 4.672111 3.423923 0.000000 16 C 4.434300 3.438002 4.434534 2.832731 1.424436 17 H 5.474277 4.506374 5.474539 3.809118 2.072087 18 H 3.936392 3.092950 3.936699 2.350216 2.073837 19 O 4.671989 3.083283 4.072535 2.507708 2.295839 20 C 4.284927 2.848396 3.897182 2.790979 2.264852 21 H 5.091280 3.507593 4.447365 3.526373 3.241681 22 C 3.897144 3.205936 4.284930 3.328378 1.392897 23 H 4.447339 4.061195 5.091186 4.336013 2.081970 16 17 18 19 20 16 C 0.000000 17 H 1.097997 0.000000 18 H 1.098669 1.800067 0.000000 19 O 1.424426 2.072082 2.073827 0.000000 20 C 2.263079 3.065487 2.942227 1.392899 0.000000 21 H 3.209000 3.850603 3.937361 2.081965 1.077270 22 C 2.263091 3.065498 2.942238 2.264869 1.389221 23 H 3.209027 3.850641 3.937373 3.241719 2.212801 21 22 23 21 H 0.000000 22 C 2.212780 0.000000 23 H 2.689228 1.077271 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 2.109701 -0.703732 -0.726716 2 6 0 2.109576 0.704022 -0.726609 3 6 0 1.193914 1.364519 0.078355 4 6 0 1.194145 -1.364537 0.078125 5 1 0 2.649435 -1.244138 -1.501986 6 1 0 2.649188 1.244641 -1.501816 7 1 0 1.088428 2.444690 -0.012077 8 1 0 1.088852 -2.444708 -0.012532 9 6 0 0.792253 -0.779255 1.416601 10 1 0 -0.181221 -1.183703 1.714917 11 1 0 1.507296 -1.142210 2.167951 12 6 0 0.792333 0.778922 1.416789 13 1 0 1.507697 1.141610 2.167966 14 1 0 -0.180996 1.183379 1.715571 15 8 0 -1.815882 -1.147916 -0.185864 16 6 0 -2.404050 -0.000058 0.418702 17 1 0 -3.487474 -0.000040 0.240408 18 1 0 -2.199776 -0.000175 1.498213 19 8 0 -1.815884 1.147923 -0.185608 20 6 0 -0.758511 0.694694 -0.970919 21 1 0 -0.506249 1.344773 -1.792059 22 6 0 -0.758503 -0.694527 -0.971071 23 1 0 -0.506200 -1.344455 -1.792321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100583 1.0127511 0.9486921 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 650.5347392503 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2 Opt to TS B3613G 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000603 0.000027 -0.000138 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668994 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000003852 0.000001845 0.000005168 2 6 -0.000004038 0.000000405 -0.000001935 3 6 0.000004753 -0.000000532 0.000001102 4 6 -0.000003162 -0.000003797 -0.000001502 5 1 0.000000725 -0.000000057 -0.000000645 6 1 0.000000524 0.000000314 -0.000000199 7 1 -0.000001440 -0.000000159 -0.000001263 8 1 0.000001463 -0.000000341 -0.000001552 9 6 0.000000435 0.000001189 -0.000001481 10 1 0.000000098 0.000000771 0.000002677 11 1 -0.000001426 0.000000482 -0.000000355 12 6 -0.000000452 0.000000024 0.000003962 13 1 0.000001494 -0.000000248 0.000001316 14 1 -0.000000877 -0.000000928 -0.000002383 15 8 0.000000964 0.000004529 0.000001806 16 6 0.000003745 0.000001465 0.000000812 17 1 -0.000000305 0.000000577 -0.000000208 18 1 0.000000336 0.000000568 -0.000001243 19 8 0.000001755 -0.000003053 -0.000002568 20 6 -0.000008817 -0.000002736 0.000000715 21 1 -0.000000610 -0.000000760 -0.000000711 22 6 0.000002419 0.000001183 -0.000002422 23 1 -0.000001438 -0.000000739 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008817 RMS 0.000002199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004691 RMS 0.000000911 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 0.00092 0.00099 0.00218 0.00472 Eigenvalues --- 0.00514 0.01369 0.01411 0.01473 0.01492 Eigenvalues --- 0.01785 0.01985 0.02297 0.02350 0.02521 Eigenvalues --- 0.02899 0.03113 0.03308 0.03331 0.03729 Eigenvalues --- 0.04109 0.04285 0.04725 0.04988 0.05274 Eigenvalues --- 0.05288 0.05447 0.05455 0.06141 0.06462 Eigenvalues --- 0.08226 0.08331 0.08880 0.09350 0.11186 Eigenvalues --- 0.11772 0.12153 0.12717 0.15482 0.16209 Eigenvalues --- 0.16907 0.18919 0.23065 0.23908 0.25523 Eigenvalues --- 0.26021 0.27574 0.28223 0.29805 0.30385 Eigenvalues --- 0.30981 0.32068 0.33296 0.33999 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38804 0.38924 Eigenvalues --- 0.40720 0.40986 0.43197 Eigenvectors required to have negative eigenvalues: R11 R8 D95 D97 D77 1 -0.56561 -0.56460 -0.17131 0.17082 0.14958 D88 R26 D92 D96 D6 1 -0.14913 0.13088 -0.11635 0.11564 -0.10670 RFO step: Lambda0=5.451121499D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010353 RMS(Int)= 0.00000002 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 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37569 0.00000 0.00000 0.00021 0.00021 4.37589 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R11 4.37608 0.00000 0.00000 -0.00019 -0.00019 4.37589 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44076 0.00000 0.00000 0.00048 0.00048 4.44124 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 4.44127 0.00000 0.00000 -0.00018 -0.00018 4.44108 R19 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R20 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R21 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R22 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R23 2.69178 0.00000 0.00000 0.00003 0.00003 2.69180 R24 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R25 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R26 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R27 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A8 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A12 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A13 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A14 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A15 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A16 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A17 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A18 1.63566 0.00000 0.00000 0.00012 0.00012 1.63579 A19 1.91096 0.00000 0.00000 0.00005 0.00005 1.91100 A20 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A21 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A22 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A23 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A25 2.15583 0.00000 0.00000 -0.00017 -0.00017 2.15565 A26 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A27 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A28 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A29 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.94891 0.00000 0.00000 0.00002 0.00001 1.94893 A31 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A32 2.15557 0.00000 0.00000 0.00015 0.00015 2.15572 A33 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A34 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A35 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A36 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A37 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A38 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91615 A39 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A40 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A41 1.82386 0.00000 0.00000 0.00011 0.00011 1.82397 A42 1.82402 0.00000 0.00000 -0.00006 -0.00006 1.82396 A43 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A44 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A45 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A46 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A47 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A48 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A49 2.21851 0.00000 0.00000 0.00002 0.00002 2.21854 A50 1.86556 0.00000 0.00000 -0.00001 -0.00001 1.86556 A51 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A52 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A53 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A54 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A55 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.90004 0.00000 0.00000 0.00001 0.00001 -2.90002 D3 2.90009 0.00000 0.00000 -0.00006 -0.00006 2.90003 D4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 2.99630 0.00000 0.00000 0.00000 0.00000 2.99631 D6 -0.60087 0.00000 0.00000 -0.00007 -0.00007 -0.60094 D7 1.13875 0.00000 0.00000 0.00008 0.00008 1.13882 D8 0.09749 0.00000 0.00000 0.00005 0.00005 0.09754 D9 2.78350 0.00000 0.00000 -0.00002 -0.00002 2.78348 D10 -1.76007 0.00000 0.00000 0.00013 0.00013 -1.75994 D11 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D12 0.60098 0.00000 0.00000 -0.00006 -0.00006 0.60092 D13 -1.13888 0.00000 0.00000 0.00006 0.00006 -1.13883 D14 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09753 D15 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D16 1.75991 0.00000 0.00000 0.00003 0.00003 1.75994 D17 -0.56942 0.00000 0.00000 0.00024 0.00024 -0.56918 D18 1.53573 0.00000 0.00000 0.00028 0.00028 1.53601 D19 -2.75027 0.00000 0.00000 0.00027 0.00027 -2.75000 D20 3.01188 0.00000 0.00000 0.00015 0.00015 3.01203 D21 -1.16615 0.00000 0.00000 0.00018 0.00018 -1.16597 D22 0.83104 0.00000 0.00000 0.00017 0.00017 0.83121 D23 1.22207 0.00000 0.00000 0.00015 0.00015 1.22221 D24 -2.95596 0.00000 0.00000 0.00018 0.00018 -2.95578 D25 -0.95878 0.00000 0.00000 0.00017 0.00017 -0.95861 D26 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D27 -1.25620 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D28 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D29 -1.13511 0.00000 0.00000 -0.00004 -0.00004 -1.13515 D30 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87102 D31 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D32 0.90157 0.00000 0.00000 -0.00004 -0.00004 0.90154 D33 2.90775 0.00000 0.00000 -0.00005 -0.00005 2.90770 D34 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D35 2.74979 0.00000 0.00000 0.00028 0.00028 2.75007 D36 -1.53622 0.00000 0.00000 0.00029 0.00029 -1.53593 D37 0.56899 0.00000 0.00000 0.00025 0.00025 0.56924 D38 -0.83138 0.00000 0.00000 0.00022 0.00022 -0.83116 D39 1.16580 0.00000 0.00000 0.00022 0.00022 1.16602 D40 -3.01217 0.00000 0.00000 0.00018 0.00018 -3.01199 D41 0.95847 0.00000 0.00000 0.00019 0.00019 0.95866 D42 2.95564 0.00000 0.00000 0.00020 0.00020 2.95584 D43 -1.22233 0.00000 0.00000 0.00016 0.00016 -1.22217 D44 -3.02073 0.00000 0.00000 -0.00006 -0.00006 -3.02079 D45 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98651 D46 1.25628 0.00000 0.00000 -0.00005 -0.00005 1.25622 D47 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D48 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D49 -0.87098 0.00000 0.00000 -0.00005 -0.00005 -0.87103 D50 -0.90147 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D51 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D52 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D53 -1.77151 0.00000 0.00000 0.00028 0.00028 -1.77123 D54 2.49193 0.00000 0.00000 0.00032 0.00032 2.49225 D55 0.42001 0.00000 0.00000 0.00033 0.00033 0.42034 D56 0.00028 0.00000 0.00000 -0.00031 -0.00031 -0.00004 D57 -2.08886 0.00000 0.00000 -0.00037 -0.00037 -2.08923 D58 2.16031 0.00000 0.00000 -0.00037 -0.00037 2.15994 D59 -2.15966 0.00000 0.00000 -0.00038 -0.00038 -2.16004 D60 2.03438 0.00000 0.00000 -0.00044 -0.00044 2.03395 D61 0.00037 0.00000 0.00000 -0.00044 -0.00044 -0.00006 D62 2.08951 0.00000 0.00000 -0.00038 -0.00038 2.08913 D63 0.00037 0.00000 0.00000 -0.00044 -0.00044 -0.00007 D64 -2.03364 0.00000 0.00000 -0.00044 -0.00044 -2.03407 D65 -0.45426 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D66 1.26806 0.00000 0.00000 -0.00031 -0.00031 1.26775 D67 1.77111 0.00000 0.00000 0.00017 0.00017 1.77127 D68 -0.42048 0.00000 0.00000 0.00021 0.00021 -0.42027 D69 -2.49239 0.00000 0.00000 0.00020 0.00020 -2.49219 D70 0.45446 0.00000 0.00000 -0.00005 -0.00005 0.45440 D71 -1.26758 0.00000 0.00000 -0.00021 -0.00021 -1.26779 D72 2.24087 0.00000 0.00000 0.00001 0.00001 2.24088 D73 -1.92725 0.00000 0.00000 0.00001 0.00001 -1.92723 D74 0.15835 0.00000 0.00000 0.00001 0.00001 0.15836 D75 1.91000 0.00000 0.00000 0.00003 0.00003 1.91003 D76 -0.09890 0.00000 0.00000 0.00001 0.00001 -0.09889 D77 -2.69579 0.00000 0.00000 0.00003 0.00003 -2.69577 D78 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D79 1.57647 0.00000 0.00000 -0.00002 -0.00002 1.57645 D80 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D81 -2.59452 0.00000 0.00000 -0.00001 -0.00001 -2.59453 D82 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D83 -0.48231 0.00000 0.00000 -0.00002 -0.00002 -0.48233 D84 -0.15834 0.00000 0.00000 -0.00003 -0.00003 -0.15837 D85 -2.24087 0.00000 0.00000 -0.00003 -0.00003 -2.24090 D86 1.92725 0.00000 0.00000 -0.00003 -0.00003 1.92722 D87 -1.91004 0.00000 0.00000 0.00003 0.00003 -1.91001 D88 2.69573 0.00000 0.00000 0.00006 0.00006 2.69579 D89 0.09889 0.00000 0.00000 0.00003 0.00003 0.09892 D90 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D91 2.00971 0.00000 0.00000 0.00002 0.00002 2.00973 D92 -1.76581 0.00000 0.00000 0.00001 0.00001 -1.76580 D93 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D94 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D95 2.50767 0.00000 0.00000 -0.00004 -0.00004 2.50763 D96 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D97 -2.50761 0.00000 0.00000 -0.00005 -0.00005 -2.50766 D98 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.748880D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,20) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,22) 2.3157 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,18) 2.35 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4244 -DE/DX = 0.0 ! ! R20 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R21 R(16,17) 1.098 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R23 R(16,19) 1.4244 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3929 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0773 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3892 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7792 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2855 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4535 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2863 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2228 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.2486 -DE/DX = 0.0 ! ! A9 A(2,3,20) 98.9721 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5325 -DE/DX = 0.0 ! ! A11 A(7,3,20) 99.6492 -DE/DX = 0.0 ! ! A12 A(12,3,20) 93.7275 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2216 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.2529 -DE/DX = 0.0 ! ! A15 A(1,4,22) 98.9687 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5329 -DE/DX = 0.0 ! ! A17 A(8,4,22) 99.6557 -DE/DX = 0.0 ! ! A18 A(9,4,22) 93.7165 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.4899 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.6879 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.7299 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6688 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6655 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2795 -DE/DX = 0.0 ! ! A25 A(9,10,18) 123.5197 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7312 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.6832 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.4941 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2789 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6644 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6695 -DE/DX = 0.0 ! ! A32 A(12,14,18) 123.5049 -DE/DX = 0.0 ! ! A33 A(16,15,22) 106.8825 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.7872 -DE/DX = 0.0 ! ! A35 A(15,16,18) 109.887 -DE/DX = 0.0 ! ! A36 A(15,16,19) 107.3905 -DE/DX = 0.0 ! ! A37 A(17,16,18) 110.0604 -DE/DX = 0.0 ! ! A38 A(17,16,19) 109.7874 -DE/DX = 0.0 ! ! A39 A(18,16,19) 109.8868 -DE/DX = 0.0 ! ! A40 A(10,18,14) 60.4791 -DE/DX = 0.0 ! ! A41 A(10,18,16) 104.4994 -DE/DX = 0.0 ! ! A42 A(14,18,16) 104.5086 -DE/DX = 0.0 ! ! A43 A(16,19,20) 106.8821 -DE/DX = 0.0 ! ! A44 A(3,20,19) 106.8862 -DE/DX = 0.0 ! ! A45 A(3,20,21) 88.4756 -DE/DX = 0.0 ! ! A46 A(3,20,22) 106.8174 -DE/DX = 0.0 ! ! A47 A(19,20,21) 114.2774 -DE/DX = 0.0 ! ! A48 A(19,20,22) 108.9929 -DE/DX = 0.0 ! ! A49 A(21,20,22) 127.1113 -DE/DX = 0.0 ! ! A50 A(4,22,15) 106.8889 -DE/DX = 0.0 ! ! A51 A(4,22,20) 106.8152 -DE/DX = 0.0 ! ! A52 A(4,22,23) 88.4733 -DE/DX = 0.0 ! ! A53 A(15,22,20) 108.9919 -DE/DX = 0.0 ! ! A54 A(15,22,23) 114.2779 -DE/DX = 0.0 ! ! A55 A(20,22,23) 127.1134 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -166.16 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 166.1632 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.6755 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -34.4274 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 65.2453 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.5858 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 159.4828 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -100.8445 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.6781 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 34.4336 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -65.2531 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.5894 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -159.4777 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 100.8355 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -32.6256 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 87.991 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -157.5788 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.568 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.8154 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.6148 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 70.0193 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -169.3641 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -54.9339 -DE/DX = 0.0 ! ! D26 D(2,3,20,19) 173.0799 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) -71.9747 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 56.5244 -DE/DX = 0.0 ! ! D29 D(7,3,20,19) -65.0368 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) 49.9086 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) 178.4077 -DE/DX = 0.0 ! ! D32 D(12,3,20,19) 51.6563 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 166.6018 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -64.8991 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 157.5513 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -88.019 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 32.6008 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.6343 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.7953 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.5848 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 54.9163 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 169.346 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -70.0342 -DE/DX = 0.0 ! ! D44 D(1,4,22,15) -173.0751 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -56.5207 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) 71.9794 -DE/DX = 0.0 ! ! D47 D(8,4,22,15) 65.042 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) -178.4036 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) -49.9035 -DE/DX = 0.0 ! ! D50 D(9,4,22,15) -51.6502 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 64.9042 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -166.5957 -DE/DX = 0.0 ! ! D53 D(4,9,10,18) -101.5002 -DE/DX = 0.0 ! ! D54 D(11,9,10,18) 142.7772 -DE/DX = 0.0 ! ! D55 D(12,9,10,18) 24.0647 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) 0.0158 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -119.683 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 123.7769 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -123.7396 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5616 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0215 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 119.7201 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0213 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5189 -DE/DX = 0.0 ! ! D65 D(9,10,18,14) -26.027 -DE/DX = 0.0 ! ! D66 D(9,10,18,16) 72.6542 -DE/DX = 0.0 ! ! D67 D(3,12,14,18) 101.4769 -DE/DX = 0.0 ! ! D68 D(9,12,14,18) -24.092 -DE/DX = 0.0 ! ! D69 D(13,12,14,18) -142.8036 -DE/DX = 0.0 ! ! D70 D(12,14,18,10) 26.0385 -DE/DX = 0.0 ! ! D71 D(12,14,18,16) -72.6271 -DE/DX = 0.0 ! ! D72 D(22,15,16,17) 128.3926 -DE/DX = 0.0 ! ! D73 D(22,15,16,18) -110.423 -DE/DX = 0.0 ! ! D74 D(22,15,16,19) 9.0727 -DE/DX = 0.0 ! ! D75 D(16,15,22,4) 109.4347 -DE/DX = 0.0 ! ! D76 D(16,15,22,20) -5.6668 -DE/DX = 0.0 ! ! D77 D(16,15,22,23) -154.4575 -DE/DX = 0.0 ! ! D78 D(15,16,18,10) 27.6342 -DE/DX = 0.0 ! ! D79 D(15,16,18,14) 90.3249 -DE/DX = 0.0 ! ! D80 D(17,16,18,10) 148.6544 -DE/DX = 0.0 ! ! D81 D(17,16,18,14) -148.6549 -DE/DX = 0.0 ! ! D82 D(19,16,18,10) -90.3252 -DE/DX = 0.0 ! ! D83 D(19,16,18,14) -27.6345 -DE/DX = 0.0 ! ! D84 D(15,16,19,20) -9.0724 -DE/DX = 0.0 ! ! D85 D(17,16,19,20) -128.3922 -DE/DX = 0.0 ! ! D86 D(18,16,19,20) 110.4234 -DE/DX = 0.0 ! ! D87 D(16,19,20,3) -109.4371 -DE/DX = 0.0 ! ! D88 D(16,19,20,21) 154.454 -DE/DX = 0.0 ! ! D89 D(16,19,20,22) 5.6662 -DE/DX = 0.0 ! ! D90 D(3,20,22,4) -0.001 -DE/DX = 0.0 ! ! D91 D(3,20,22,15) 115.148 -DE/DX = 0.0 ! ! D92 D(3,20,22,23) -101.1737 -DE/DX = 0.0 ! ! D93 D(19,20,22,4) -115.1487 -DE/DX = 0.0 ! ! D94 D(19,20,22,15) 0.0004 -DE/DX = 0.0 ! ! D95 D(19,20,22,23) 143.6787 -DE/DX = 0.0 ! ! D96 D(21,20,22,4) 101.1755 -DE/DX = 0.0 ! ! D97 D(21,20,22,15) -143.6754 -DE/DX = 0.0 ! ! D98 D(21,20,22,23) 0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118339 0.704054 -0.657177 2 6 0 -2.118386 -0.703701 -0.657219 3 6 0 -1.176156 -1.364395 0.116310 4 6 0 -1.176054 1.364661 0.116369 5 1 0 -2.683867 1.244608 -1.413731 6 1 0 -2.683925 -1.244171 -1.413825 7 1 0 -1.073918 -2.444568 0.022258 8 1 0 -1.073746 2.444829 0.022321 9 6 0 -0.729284 0.779187 1.440456 10 1 0 0.253755 1.183485 1.705784 11 1 0 -1.418512 1.142149 2.215552 12 6 0 -0.729552 -0.778991 1.440487 13 1 0 -1.419198 -1.141672 2.215345 14 1 0 0.253257 -1.183598 1.706202 15 8 0 1.823320 1.147703 -0.249096 16 6 0 2.431416 -0.000291 0.335154 17 1 0 3.508204 -0.000421 0.120391 18 1 0 2.263698 -0.000265 1.420945 19 8 0 1.823043 -1.148136 -0.249077 20 6 0 0.739821 -0.694694 -0.998201 21 1 0 0.459904 -1.344654 -1.810425 22 6 0 0.739982 0.694527 -0.998210 23 1 0 0.460182 1.344573 -1.810408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400931 1.386600 0.000000 4 C 1.386606 2.400947 2.729056 0.000000 5 H 1.088299 2.165176 3.379514 2.151539 0.000000 6 H 2.165175 1.088299 2.151542 3.379523 2.488779 7 H 3.386188 2.140846 1.089070 3.811760 4.273643 8 H 2.140838 3.386190 3.811759 1.089071 2.468858 9 C 2.516979 2.920411 2.558906 1.515120 3.490471 10 H 3.382346 3.843475 3.326073 2.145558 4.285409 11 H 2.989022 3.485655 3.278462 2.124821 3.844907 12 C 2.920332 2.516922 1.515123 2.558885 4.007599 13 H 3.485238 2.988696 2.124764 3.278189 4.523705 14 H 3.843600 3.382418 2.145616 3.326277 4.925126 15 O 3.987484 4.373935 3.929506 3.029336 4.656232 16 C 4.709681 4.709595 3.863062 3.863263 5.547476 17 H 5.723538 5.723443 4.878901 4.879113 6.499644 18 H 4.900704 4.900637 3.923713 3.923880 5.836394 19 O 4.373974 3.987351 3.029105 3.929667 5.233917 20 C 3.200292 2.878489 2.315514 3.025522 3.956665 21 H 3.489201 2.896254 2.527725 3.705305 4.092059 22 C 2.878609 3.200247 3.025376 2.315720 3.492562 23 H 2.896373 3.489167 3.705180 2.527873 3.170551 6 7 8 9 10 6 H 0.000000 7 H 2.468888 0.000000 8 H 4.273629 4.889398 0.000000 9 C 4.007682 3.538737 2.214526 0.000000 10 H 4.924981 4.214231 2.487428 1.095546 0.000000 11 H 4.524176 4.218273 2.574122 1.098886 1.748728 12 C 3.490424 2.214523 3.538739 1.558178 2.211014 13 H 3.844596 2.574178 4.218019 2.183148 2.909429 14 H 4.285473 2.487390 4.214484 2.211003 2.367082 15 O 5.233823 4.622990 3.185780 3.083208 2.507263 16 C 5.547330 4.284830 4.285165 3.437921 2.832342 17 H 6.499476 5.194163 5.194530 4.506292 3.808746 18 H 5.836283 4.366993 4.367284 3.092873 2.349950 19 O 4.656031 3.185396 4.623250 3.617107 3.423536 20 C 3.492378 2.719016 3.766576 3.205876 3.327965 21 H 3.170339 2.630808 4.480092 4.061170 4.335633 22 C 3.956567 3.766365 2.719311 2.848333 2.790534 23 H 4.091978 4.479924 2.631044 3.507507 3.525928 11 12 13 14 15 11 H 0.000000 12 C 2.183155 0.000000 13 H 2.283820 1.098888 0.000000 14 H 2.909183 1.095549 1.748740 0.000000 15 O 4.072345 3.617180 4.672111 3.423923 0.000000 16 C 4.434300 3.438002 4.434534 2.832731 1.424436 17 H 5.474277 4.506374 5.474539 3.809118 2.072087 18 H 3.936392 3.092950 3.936699 2.350216 2.073837 19 O 4.671989 3.083283 4.072535 2.507708 2.295839 20 C 4.284927 2.848396 3.897182 2.790979 2.264852 21 H 5.091280 3.507593 4.447365 3.526373 3.241681 22 C 3.897144 3.205936 4.284930 3.328378 1.392897 23 H 4.447339 4.061195 5.091186 4.336013 2.081970 16 17 18 19 20 16 C 0.000000 17 H 1.097997 0.000000 18 H 1.098669 1.800067 0.000000 19 O 1.424426 2.072082 2.073827 0.000000 20 C 2.263079 3.065487 2.942227 1.392899 0.000000 21 H 3.209000 3.850603 3.937361 2.081965 1.077270 22 C 2.263091 3.065498 2.942238 2.264869 1.389221 23 H 3.209027 3.850641 3.937373 3.241719 2.212801 21 22 23 21 H 0.000000 22 C 2.212780 0.000000 23 H 2.689228 1.077271 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 2.109701 -0.703732 -0.726716 2 6 0 2.109576 0.704022 -0.726609 3 6 0 1.193914 1.364519 0.078355 4 6 0 1.194145 -1.364537 0.078125 5 1 0 2.649435 -1.244138 -1.501986 6 1 0 2.649188 1.244641 -1.501816 7 1 0 1.088428 2.444690 -0.012077 8 1 0 1.088852 -2.444708 -0.012532 9 6 0 0.792253 -0.779255 1.416601 10 1 0 -0.181221 -1.183703 1.714917 11 1 0 1.507296 -1.142210 2.167951 12 6 0 0.792333 0.778922 1.416789 13 1 0 1.507697 1.141610 2.167966 14 1 0 -0.180996 1.183379 1.715571 15 8 0 -1.815882 -1.147916 -0.185864 16 6 0 -2.404050 -0.000058 0.418702 17 1 0 -3.487474 -0.000040 0.240408 18 1 0 -2.199776 -0.000175 1.498213 19 8 0 -1.815884 1.147923 -0.185608 20 6 0 -0.758511 0.694694 -0.970919 21 1 0 -0.506249 1.344773 -1.792059 22 6 0 -0.758503 -0.694527 -0.971071 23 1 0 -0.506200 -1.344455 -1.792321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100583 1.0127511 0.9486921 ********************************************************************** 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 -1.01320 -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 -0.31943 -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 0.31363 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 0.91386 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 2.00054 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 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 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 4.906197 0.509927 -0.043944 0.553435 0.367130 -0.051750 2 C 0.509927 4.906265 0.553402 -0.043943 -0.051752 0.367131 3 C -0.043944 0.553402 4.999289 -0.022711 0.006077 -0.052128 4 C 0.553435 -0.043943 -0.022711 4.999247 -0.052126 0.006077 5 H 0.367130 -0.051752 0.006077 -0.052126 0.624219 -0.007408 6 H -0.051750 0.367131 -0.052128 0.006077 -0.007408 0.624218 7 H 0.007379 -0.042416 0.361915 0.000137 -0.000145 -0.007994 8 H -0.042415 0.007379 0.000137 0.361913 -0.007995 -0.000145 9 C -0.023519 -0.031232 -0.033020 0.374478 0.005698 -0.000156 10 H 0.003492 0.001074 0.001387 -0.033822 -0.000199 0.000017 11 H -0.005860 0.001687 0.002385 -0.039429 -0.000050 -0.000001 12 C -0.031229 -0.023518 0.374473 -0.033027 -0.000156 0.005698 13 H 0.001689 -0.005866 -0.039439 0.002383 -0.000001 -0.000050 14 H 0.001073 0.003494 -0.033811 0.001390 0.000017 -0.000199 15 O 0.000580 0.000474 -0.000389 -0.010794 -0.000014 0.000001 16 C -0.000126 -0.000126 0.000260 0.000260 0.000000 0.000000 17 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 18 H -0.000062 -0.000062 0.000715 0.000715 0.000000 0.000000 19 O 0.000474 0.000580 -0.010799 -0.000388 0.000001 -0.000014 20 C -0.022830 -0.016903 0.109666 -0.006325 -0.000074 0.000631 21 H 0.002106 -0.004215 -0.018631 0.001041 0.000020 0.000298 22 C -0.016885 -0.022839 -0.006324 0.109649 0.000631 -0.000074 23 H -0.004214 0.002107 0.001041 -0.018621 0.000298 0.000020 7 8 9 10 11 12 1 C 0.007379 -0.042415 -0.023519 0.003492 -0.005860 -0.031229 2 C -0.042416 0.007379 -0.031232 0.001074 0.001687 -0.023518 3 C 0.361915 0.000137 -0.033020 0.001387 0.002385 0.374473 4 C 0.000137 0.361913 0.374478 -0.033822 -0.039429 -0.033027 5 H -0.000145 -0.007995 0.005698 -0.000199 -0.000050 -0.000156 6 H -0.007994 -0.000145 -0.000156 0.000017 -0.000001 0.005698 7 H 0.613631 -0.000004 0.005215 -0.000156 -0.000112 -0.051199 8 H -0.000004 0.613634 -0.051200 -0.000664 -0.000657 0.005215 9 C 0.005215 -0.051200 5.060601 0.352741 0.375818 0.333679 10 H -0.000156 -0.000664 0.352741 0.605954 -0.042571 -0.027675 11 H -0.000112 -0.000657 0.375818 -0.042571 0.602096 -0.034061 12 C -0.051199 0.005215 0.333679 -0.027675 -0.034061 5.060580 13 H -0.000655 -0.000112 -0.034060 0.004406 -0.012447 0.375820 14 H -0.000667 -0.000156 -0.027677 -0.012412 0.004404 0.352752 15 O -0.000011 0.000523 -0.004502 0.013086 0.000029 0.000321 16 C -0.000038 -0.000038 -0.000449 -0.000292 -0.000014 -0.000448 17 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000066 18 H 0.000009 0.000009 0.000523 -0.001806 0.000088 0.000521 19 O 0.000524 -0.000011 0.000320 0.000124 -0.000028 -0.004492 20 C -0.008905 0.001099 -0.014419 0.000553 0.000341 -0.004126 21 H -0.000381 -0.000034 0.000286 -0.000050 0.000003 0.000462 22 C 0.001100 -0.008900 -0.004115 -0.010515 0.002064 -0.014423 23 H -0.000034 -0.000379 0.000460 0.000523 -0.000059 0.000286 13 14 15 16 17 18 1 C 0.001689 0.001073 0.000580 -0.000126 0.000006 -0.000062 2 C -0.005866 0.003494 0.000474 -0.000126 0.000006 -0.000062 3 C -0.039439 -0.033811 -0.000389 0.000260 -0.000074 0.000715 4 C 0.002383 0.001390 -0.010794 0.000260 -0.000074 0.000715 5 H -0.000001 0.000017 -0.000014 0.000000 0.000000 0.000000 6 H -0.000050 -0.000199 0.000001 0.000000 0.000000 0.000000 7 H -0.000655 -0.000667 -0.000011 -0.000038 0.000000 0.000009 8 H -0.000112 -0.000156 0.000523 -0.000038 0.000000 0.000009 9 C -0.034060 -0.027677 -0.004502 -0.000449 0.000065 0.000523 10 H 0.004406 -0.012412 0.013086 -0.000292 0.000259 -0.001806 11 H -0.012447 0.004404 0.000029 -0.000014 -0.000002 0.000088 12 C 0.375820 0.352752 0.000321 -0.000448 0.000066 0.000521 13 H 0.602093 -0.042566 -0.000028 -0.000014 -0.000002 0.000088 14 H -0.042566 0.605941 0.000123 -0.000291 0.000259 -0.001802 15 O -0.000028 0.000123 8.190558 0.255653 -0.035468 -0.050948 16 C -0.000014 -0.000291 0.255653 4.669070 0.366229 0.360619 17 H -0.000002 0.000259 -0.035468 0.366229 0.618287 -0.072752 18 H 0.000088 -0.001802 -0.050948 0.360619 -0.072752 0.665554 19 O 0.000029 0.013071 -0.042487 0.255656 -0.035469 -0.050949 20 C 0.002065 -0.010500 -0.039178 -0.058176 0.003982 0.004888 21 H -0.000059 0.000522 0.002500 0.005649 0.000081 -0.000394 22 C 0.000341 0.000554 0.230651 -0.058174 0.003983 0.004888 23 H 0.000003 -0.000050 -0.036732 0.005649 0.000081 -0.000394 19 20 21 22 23 1 C 0.000474 -0.022830 0.002106 -0.016885 -0.004214 2 C 0.000580 -0.016903 -0.004215 -0.022839 0.002107 3 C -0.010799 0.109666 -0.018631 -0.006324 0.001041 4 C -0.000388 -0.006325 0.001041 0.109649 -0.018621 5 H 0.000001 -0.000074 0.000020 0.000631 0.000298 6 H -0.000014 0.000631 0.000298 -0.000074 0.000020 7 H 0.000524 -0.008905 -0.000381 0.001100 -0.000034 8 H -0.000011 0.001099 -0.000034 -0.008900 -0.000379 9 C 0.000320 -0.014419 0.000286 -0.004115 0.000460 10 H 0.000124 0.000553 -0.000050 -0.010515 0.000523 11 H -0.000028 0.000341 0.000003 0.002064 -0.000059 12 C -0.004492 -0.004126 0.000462 -0.014423 0.000286 13 H 0.000029 0.002065 -0.000059 0.000341 0.000003 14 H 0.013071 -0.010500 0.000522 0.000554 -0.000050 15 O -0.042487 -0.039178 0.002500 0.230651 -0.036732 16 C 0.255656 -0.058176 0.005649 -0.058174 0.005649 17 H -0.035469 0.003982 0.000081 0.003983 0.000081 18 H -0.050949 0.004888 -0.000394 0.004888 -0.000394 19 O 8.190572 0.230648 -0.036732 -0.039177 0.002500 20 C 0.230648 4.923714 0.381034 0.490222 -0.042177 21 H -0.036732 0.381034 0.540699 -0.042178 -0.000192 22 C -0.039177 0.490222 -0.042178 4.923717 0.381031 23 H 0.002500 -0.042177 -0.000192 0.381031 0.540690 Mulliken charges: 1 1 C -0.110654 2 C -0.110652 3 C -0.149478 4 C -0.149465 5 H 0.115828 6 H 0.115826 7 H 0.122809 8 H 0.122802 9 C -0.285535 10 H 0.146546 11 H 0.146375 12 C -0.285516 13 H 0.146382 14 H 0.146531 15 O -0.473950 16 C 0.199143 17 H 0.150537 18 H 0.140551 19 O -0.473953 20 C 0.074772 21 H 0.168165 22 C 0.074773 23 H 0.168164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005174 3 C -0.026669 4 C -0.026663 9 C 0.007385 12 C 0.007397 15 O -0.473950 16 C 0.490231 19 O -0.473953 20 C 0.242937 22 C 0.242937 Electronic spatial extent (au): = 1462.8664 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= -66.0621 YY= -66.2573 ZZ= -61.0979 XY= 0.0000 XZ= -2.5925 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0000 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= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3319 YYYY= -454.0201 ZZZZ= -400.8120 XXXY= 0.0009 XXXZ= -25.2472 YYYX= -0.0022 YYYZ= -0.0011 ZZZX= 1.4230 ZZZY= 0.0019 XXYY= -270.3033 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= -0.0019 YYXZ= -2.4753 ZZXY= -0.0009 N-N= 6.505347392503D+02 E-N=-2.466037982514D+03 KE= 4.958567434386D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RB3LYP|6-31G(d)|C9H12O2|CT1515|26-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-2.1183388462 ,0.7040540199,-0.6571770423|C,-2.1183862414,-0.7037005759,-0.657218566 5|C,-1.1761564605,-1.3643950845,0.1163101693|C,-1.1760539806,1.3646609 977,0.1163692854|H,-2.6838670601,1.2446081756,-1.4137305189|H,-2.68392 47668,-1.2441707778,-1.4138251398|H,-1.0739183112,-2.4445684988,0.0222 575086|H,-1.0737462788,2.4448290105,0.0223205554|C,-0.7292837664,0.779 1873587,1.4404556308|H,0.253755179,1.1834846343,1.705783749|H,-1.41851 21865,1.1421485727,2.2155517693|C,-0.7295523974,-0.7789905034,1.440486 5839|H,-1.4191975906,-1.1416716878,2.2153452217|H,0.2532574474,-1.1835 977702,1.7062018032|O,1.8233198328,1.147702835,-0.2490960213|C,2.43141 60118,-0.0002910638,0.3351535997|H,3.5082044432,-0.0004214924,0.120390 5842|H,2.2636977876,-0.0002652107,1.4209453515|O,1.8230431976,-1.14813 57311,-0.2490766221|C,0.7398207656,-0.6946940569,-0.9982010125|H,0.459 9042223,-1.3446543886,-1.8104254249|C,0.7399817749,0.6945269777,-0.998 21048|H,0.4601822243,1.3445732597,-1.8104079838||Version=EM64W-G09RevD .01|State=1-A|HF=-500.488669|RMSD=4.420e-009|RMSF=2.199e-006|Dipole=0. 1110924,-0.0000257,-0.1022943|Quadrupole=-1.04761,-1.3270072,2.3746172 ,-0.0002675,2.0475817,-0.0001763|PG=C01 [X(C9H12O2)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 18 minutes 28.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 14:47:58 2017. 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2 Opt to TS B3613G 1-3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1183388462,0.7040540199,-0.6571770423 C,0,-2.1183862414,-0.7037005759,-0.6572185665 C,0,-1.1761564605,-1.3643950845,0.1163101693 C,0,-1.1760539806,1.3646609977,0.1163692854 H,0,-2.6838670601,1.2446081756,-1.4137305189 H,0,-2.6839247668,-1.2441707778,-1.4138251398 H,0,-1.0739183112,-2.4445684988,0.0222575086 H,0,-1.0737462788,2.4448290105,0.0223205554 C,0,-0.7292837664,0.7791873587,1.4404556308 H,0,0.253755179,1.1834846343,1.705783749 H,0,-1.4185121865,1.1421485727,2.2155517693 C,0,-0.7295523974,-0.7789905034,1.4404865839 H,0,-1.4191975906,-1.1416716878,2.2153452217 H,0,0.2532574474,-1.1835977702,1.7062018032 O,0,1.8233198328,1.147702835,-0.2490960213 C,0,2.4314160118,-0.0002910638,0.3351535997 H,0,3.5082044432,-0.0004214924,0.1203905842 H,0,2.2636977876,-0.0002652107,1.4209453515 O,0,1.8230431976,-1.1481357311,-0.2490766221 C,0,0.7398207656,-0.6946940569,-0.9982010125 H,0,0.4599042223,-1.3446543886,-1.8104254249 C,0,0.7399817749,0.6945269777,-0.99821048 H,0,0.4601822243,1.3445732597,-1.8104079838 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,22) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,18) 2.35 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.3502 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4244 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.098 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.4244 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.3929 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0773 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.3892 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0773 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4544 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7792 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.2855 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4535 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7791 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.2863 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.2228 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.2486 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 98.9721 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.5325 calculate D2E/DX2 analytically ! ! A11 A(7,3,20) 99.6492 calculate D2E/DX2 analytically ! ! A12 A(12,3,20) 93.7275 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.2216 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.2529 calculate D2E/DX2 analytically ! ! A15 A(1,4,22) 98.9687 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5329 calculate D2E/DX2 analytically ! ! A17 A(8,4,22) 99.6557 calculate D2E/DX2 analytically ! ! A18 A(9,4,22) 93.7165 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.4899 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.6879 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.7299 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6688 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6655 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2795 calculate D2E/DX2 analytically ! ! A25 A(9,10,18) 123.5197 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.7312 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.6832 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.4941 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2789 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6644 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6695 calculate D2E/DX2 analytically ! ! A32 A(12,14,18) 123.5049 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 106.8825 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.7872 calculate D2E/DX2 analytically ! ! A35 A(15,16,18) 109.887 calculate D2E/DX2 analytically ! ! A36 A(15,16,19) 107.3905 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 110.0604 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 109.7874 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 109.8868 calculate D2E/DX2 analytically ! ! A40 A(10,18,14) 60.4791 calculate D2E/DX2 analytically ! ! A41 A(10,18,16) 104.4994 calculate D2E/DX2 analytically ! ! A42 A(14,18,16) 104.5086 calculate D2E/DX2 analytically ! ! A43 A(16,19,20) 106.8821 calculate D2E/DX2 analytically ! ! A44 A(3,20,19) 106.8862 calculate D2E/DX2 analytically ! ! A45 A(3,20,21) 88.4756 calculate D2E/DX2 analytically ! ! A46 A(3,20,22) 106.8174 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 114.2774 calculate D2E/DX2 analytically ! ! A48 A(19,20,22) 108.9929 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 127.1113 calculate D2E/DX2 analytically ! ! A50 A(4,22,15) 106.8889 calculate D2E/DX2 analytically ! ! A51 A(4,22,20) 106.8152 calculate D2E/DX2 analytically ! ! A52 A(4,22,23) 88.4733 calculate D2E/DX2 analytically ! ! A53 A(15,22,20) 108.9919 calculate D2E/DX2 analytically ! ! A54 A(15,22,23) 114.2779 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 127.1134 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0011 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -166.16 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 166.1632 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.6755 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -34.4274 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 65.2453 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.5858 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 159.4828 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -100.8445 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.6781 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 34.4336 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -65.2531 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.5894 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -159.4777 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 100.8355 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -32.6256 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 87.991 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.5788 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.568 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.8154 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.6148 calculate D2E/DX2 analytically ! ! D23 D(20,3,12,9) 70.0193 calculate D2E/DX2 analytically ! ! D24 D(20,3,12,13) -169.3641 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,14) -54.9339 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,19) 173.0799 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,21) -71.9747 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,22) 56.5244 calculate D2E/DX2 analytically ! ! D29 D(7,3,20,19) -65.0368 calculate D2E/DX2 analytically ! ! D30 D(7,3,20,21) 49.9086 calculate D2E/DX2 analytically ! ! D31 D(7,3,20,22) 178.4077 calculate D2E/DX2 analytically ! ! D32 D(12,3,20,19) 51.6563 calculate D2E/DX2 analytically ! ! D33 D(12,3,20,21) 166.6018 calculate D2E/DX2 analytically ! ! D34 D(12,3,20,22) -64.8991 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 157.5513 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -88.019 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 32.6008 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.6343 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 66.7953 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.5848 calculate D2E/DX2 analytically ! ! D41 D(22,4,9,10) 54.9163 calculate D2E/DX2 analytically ! ! D42 D(22,4,9,11) 169.346 calculate D2E/DX2 analytically ! ! D43 D(22,4,9,12) -70.0342 calculate D2E/DX2 analytically ! ! D44 D(1,4,22,15) -173.0751 calculate D2E/DX2 analytically ! ! D45 D(1,4,22,20) -56.5207 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,23) 71.9794 calculate D2E/DX2 analytically ! ! D47 D(8,4,22,15) 65.042 calculate D2E/DX2 analytically ! ! D48 D(8,4,22,20) -178.4036 calculate D2E/DX2 analytically ! ! D49 D(8,4,22,23) -49.9035 calculate D2E/DX2 analytically ! ! D50 D(9,4,22,15) -51.6502 calculate D2E/DX2 analytically ! ! D51 D(9,4,22,20) 64.9042 calculate D2E/DX2 analytically ! ! D52 D(9,4,22,23) -166.5957 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,18) -101.5002 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,18) 142.7772 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,18) 24.0647 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.0158 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -119.683 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 123.7769 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -123.7396 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.5616 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0215 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 119.7201 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0213 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.5189 calculate D2E/DX2 analytically ! ! D65 D(9,10,18,14) -26.027 calculate D2E/DX2 analytically ! ! D66 D(9,10,18,16) 72.6542 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,18) 101.4769 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,18) -24.092 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,18) -142.8036 calculate D2E/DX2 analytically ! ! D70 D(12,14,18,10) 26.0385 calculate D2E/DX2 analytically ! ! D71 D(12,14,18,16) -72.6271 calculate D2E/DX2 analytically ! ! D72 D(22,15,16,17) 128.3926 calculate D2E/DX2 analytically ! ! D73 D(22,15,16,18) -110.423 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,19) 9.0727 calculate D2E/DX2 analytically ! ! D75 D(16,15,22,4) 109.4347 calculate D2E/DX2 analytically ! ! D76 D(16,15,22,20) -5.6668 calculate D2E/DX2 analytically ! ! D77 D(16,15,22,23) -154.4575 calculate D2E/DX2 analytically ! ! D78 D(15,16,18,10) 27.6342 calculate D2E/DX2 analytically ! ! D79 D(15,16,18,14) 90.3249 calculate D2E/DX2 analytically ! ! D80 D(17,16,18,10) 148.6544 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,14) -148.6549 calculate D2E/DX2 analytically ! ! D82 D(19,16,18,10) -90.3252 calculate D2E/DX2 analytically ! ! D83 D(19,16,18,14) -27.6345 calculate D2E/DX2 analytically ! ! D84 D(15,16,19,20) -9.0724 calculate D2E/DX2 analytically ! ! D85 D(17,16,19,20) -128.3922 calculate D2E/DX2 analytically ! ! D86 D(18,16,19,20) 110.4234 calculate D2E/DX2 analytically ! ! D87 D(16,19,20,3) -109.4371 calculate D2E/DX2 analytically ! ! D88 D(16,19,20,21) 154.454 calculate D2E/DX2 analytically ! ! D89 D(16,19,20,22) 5.6662 calculate D2E/DX2 analytically ! ! D90 D(3,20,22,4) -0.001 calculate D2E/DX2 analytically ! ! D91 D(3,20,22,15) 115.148 calculate D2E/DX2 analytically ! ! D92 D(3,20,22,23) -101.1737 calculate D2E/DX2 analytically ! ! D93 D(19,20,22,4) -115.1487 calculate D2E/DX2 analytically ! ! D94 D(19,20,22,15) 0.0004 calculate D2E/DX2 analytically ! ! D95 D(19,20,22,23) 143.6787 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,4) 101.1755 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,15) -143.6754 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) 0.0029 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 -2.118339 0.704054 -0.657177 2 6 0 -2.118386 -0.703701 -0.657219 3 6 0 -1.176156 -1.364395 0.116310 4 6 0 -1.176054 1.364661 0.116369 5 1 0 -2.683867 1.244608 -1.413731 6 1 0 -2.683925 -1.244171 -1.413825 7 1 0 -1.073918 -2.444568 0.022258 8 1 0 -1.073746 2.444829 0.022321 9 6 0 -0.729284 0.779187 1.440456 10 1 0 0.253755 1.183485 1.705784 11 1 0 -1.418512 1.142149 2.215552 12 6 0 -0.729552 -0.778991 1.440487 13 1 0 -1.419198 -1.141672 2.215345 14 1 0 0.253257 -1.183598 1.706202 15 8 0 1.823320 1.147703 -0.249096 16 6 0 2.431416 -0.000291 0.335154 17 1 0 3.508204 -0.000421 0.120391 18 1 0 2.263698 -0.000265 1.420945 19 8 0 1.823043 -1.148136 -0.249077 20 6 0 0.739821 -0.694694 -0.998201 21 1 0 0.459904 -1.344654 -1.810425 22 6 0 0.739982 0.694527 -0.998210 23 1 0 0.460182 1.344573 -1.810408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400931 1.386600 0.000000 4 C 1.386606 2.400947 2.729056 0.000000 5 H 1.088299 2.165176 3.379514 2.151539 0.000000 6 H 2.165175 1.088299 2.151542 3.379523 2.488779 7 H 3.386188 2.140846 1.089070 3.811760 4.273643 8 H 2.140838 3.386190 3.811759 1.089071 2.468858 9 C 2.516979 2.920411 2.558906 1.515120 3.490471 10 H 3.382346 3.843475 3.326073 2.145558 4.285409 11 H 2.989022 3.485655 3.278462 2.124821 3.844907 12 C 2.920332 2.516922 1.515123 2.558885 4.007599 13 H 3.485238 2.988696 2.124764 3.278189 4.523705 14 H 3.843600 3.382418 2.145616 3.326277 4.925126 15 O 3.987484 4.373935 3.929506 3.029336 4.656232 16 C 4.709681 4.709595 3.863062 3.863263 5.547476 17 H 5.723538 5.723443 4.878901 4.879113 6.499644 18 H 4.900704 4.900637 3.923713 3.923880 5.836394 19 O 4.373974 3.987351 3.029105 3.929667 5.233917 20 C 3.200292 2.878489 2.315514 3.025522 3.956665 21 H 3.489201 2.896254 2.527725 3.705305 4.092059 22 C 2.878609 3.200247 3.025376 2.315720 3.492562 23 H 2.896373 3.489167 3.705180 2.527873 3.170551 6 7 8 9 10 6 H 0.000000 7 H 2.468888 0.000000 8 H 4.273629 4.889398 0.000000 9 C 4.007682 3.538737 2.214526 0.000000 10 H 4.924981 4.214231 2.487428 1.095546 0.000000 11 H 4.524176 4.218273 2.574122 1.098886 1.748728 12 C 3.490424 2.214523 3.538739 1.558178 2.211014 13 H 3.844596 2.574178 4.218019 2.183148 2.909429 14 H 4.285473 2.487390 4.214484 2.211003 2.367082 15 O 5.233823 4.622990 3.185780 3.083208 2.507263 16 C 5.547330 4.284830 4.285165 3.437921 2.832342 17 H 6.499476 5.194163 5.194530 4.506292 3.808746 18 H 5.836283 4.366993 4.367284 3.092873 2.349950 19 O 4.656031 3.185396 4.623250 3.617107 3.423536 20 C 3.492378 2.719016 3.766576 3.205876 3.327965 21 H 3.170339 2.630808 4.480092 4.061170 4.335633 22 C 3.956567 3.766365 2.719311 2.848333 2.790534 23 H 4.091978 4.479924 2.631044 3.507507 3.525928 11 12 13 14 15 11 H 0.000000 12 C 2.183155 0.000000 13 H 2.283820 1.098888 0.000000 14 H 2.909183 1.095549 1.748740 0.000000 15 O 4.072345 3.617180 4.672111 3.423923 0.000000 16 C 4.434300 3.438002 4.434534 2.832731 1.424436 17 H 5.474277 4.506374 5.474539 3.809118 2.072087 18 H 3.936392 3.092950 3.936699 2.350216 2.073837 19 O 4.671989 3.083283 4.072535 2.507708 2.295839 20 C 4.284927 2.848396 3.897182 2.790979 2.264852 21 H 5.091280 3.507593 4.447365 3.526373 3.241681 22 C 3.897144 3.205936 4.284930 3.328378 1.392897 23 H 4.447339 4.061195 5.091186 4.336013 2.081970 16 17 18 19 20 16 C 0.000000 17 H 1.097997 0.000000 18 H 1.098669 1.800067 0.000000 19 O 1.424426 2.072082 2.073827 0.000000 20 C 2.263079 3.065487 2.942227 1.392899 0.000000 21 H 3.209000 3.850603 3.937361 2.081965 1.077270 22 C 2.263091 3.065498 2.942238 2.264869 1.389221 23 H 3.209027 3.850641 3.937373 3.241719 2.212801 21 22 23 21 H 0.000000 22 C 2.212780 0.000000 23 H 2.689228 1.077271 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 2.109701 -0.703732 -0.726716 2 6 0 2.109576 0.704022 -0.726609 3 6 0 1.193914 1.364519 0.078355 4 6 0 1.194145 -1.364537 0.078125 5 1 0 2.649435 -1.244138 -1.501986 6 1 0 2.649188 1.244641 -1.501816 7 1 0 1.088428 2.444690 -0.012077 8 1 0 1.088852 -2.444708 -0.012532 9 6 0 0.792253 -0.779255 1.416601 10 1 0 -0.181221 -1.183703 1.714917 11 1 0 1.507296 -1.142210 2.167951 12 6 0 0.792333 0.778922 1.416789 13 1 0 1.507697 1.141610 2.167966 14 1 0 -0.180996 1.183379 1.715571 15 8 0 -1.815882 -1.147916 -0.185864 16 6 0 -2.404050 -0.000058 0.418702 17 1 0 -3.487474 -0.000040 0.240408 18 1 0 -2.199776 -0.000175 1.498213 19 8 0 -1.815884 1.147923 -0.185608 20 6 0 -0.758511 0.694694 -0.970919 21 1 0 -0.506249 1.344773 -1.792059 22 6 0 -0.758503 -0.694527 -0.971071 23 1 0 -0.506200 -1.344455 -1.792321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100583 1.0127511 0.9486921 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 650.5347392503 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2 Opt to TS B3613G 1-3.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=164758057. 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) = -500.488668994 A.U. after 1 cycles NFock= 1 Conv=0.27D-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. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-13 9.51D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.26D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 409 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 -1.01320 -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 -0.31943 -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 0.31363 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 0.91386 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 2.00054 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 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 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 4.906197 0.509927 -0.043944 0.553435 0.367130 -0.051750 2 C 0.509927 4.906266 0.553402 -0.043943 -0.051752 0.367131 3 C -0.043944 0.553402 4.999289 -0.022711 0.006077 -0.052128 4 C 0.553435 -0.043943 -0.022711 4.999248 -0.052126 0.006077 5 H 0.367130 -0.051752 0.006077 -0.052126 0.624219 -0.007408 6 H -0.051750 0.367131 -0.052128 0.006077 -0.007408 0.624218 7 H 0.007379 -0.042416 0.361915 0.000137 -0.000145 -0.007994 8 H -0.042415 0.007379 0.000137 0.361913 -0.007995 -0.000145 9 C -0.023519 -0.031232 -0.033020 0.374478 0.005698 -0.000156 10 H 0.003492 0.001074 0.001387 -0.033822 -0.000199 0.000017 11 H -0.005860 0.001687 0.002385 -0.039429 -0.000050 -0.000001 12 C -0.031229 -0.023518 0.374473 -0.033027 -0.000156 0.005698 13 H 0.001689 -0.005866 -0.039439 0.002383 -0.000001 -0.000050 14 H 0.001073 0.003494 -0.033811 0.001390 0.000017 -0.000199 15 O 0.000580 0.000474 -0.000389 -0.010794 -0.000014 0.000001 16 C -0.000126 -0.000126 0.000260 0.000260 0.000000 0.000000 17 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 18 H -0.000062 -0.000062 0.000715 0.000715 0.000000 0.000000 19 O 0.000474 0.000580 -0.010799 -0.000388 0.000001 -0.000014 20 C -0.022830 -0.016903 0.109666 -0.006325 -0.000074 0.000631 21 H 0.002106 -0.004215 -0.018631 0.001041 0.000020 0.000298 22 C -0.016885 -0.022839 -0.006324 0.109649 0.000631 -0.000074 23 H -0.004214 0.002107 0.001041 -0.018621 0.000298 0.000020 7 8 9 10 11 12 1 C 0.007379 -0.042415 -0.023519 0.003492 -0.005860 -0.031229 2 C -0.042416 0.007379 -0.031232 0.001074 0.001687 -0.023518 3 C 0.361915 0.000137 -0.033020 0.001387 0.002385 0.374473 4 C 0.000137 0.361913 0.374478 -0.033822 -0.039429 -0.033027 5 H -0.000145 -0.007995 0.005698 -0.000199 -0.000050 -0.000156 6 H -0.007994 -0.000145 -0.000156 0.000017 -0.000001 0.005698 7 H 0.613631 -0.000004 0.005215 -0.000156 -0.000112 -0.051199 8 H -0.000004 0.613634 -0.051200 -0.000664 -0.000657 0.005215 9 C 0.005215 -0.051200 5.060601 0.352741 0.375818 0.333679 10 H -0.000156 -0.000664 0.352741 0.605954 -0.042571 -0.027675 11 H -0.000112 -0.000657 0.375818 -0.042571 0.602096 -0.034061 12 C -0.051199 0.005215 0.333679 -0.027675 -0.034061 5.060579 13 H -0.000655 -0.000112 -0.034060 0.004406 -0.012447 0.375820 14 H -0.000667 -0.000156 -0.027677 -0.012412 0.004404 0.352752 15 O -0.000011 0.000523 -0.004502 0.013086 0.000029 0.000321 16 C -0.000038 -0.000038 -0.000449 -0.000292 -0.000014 -0.000448 17 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000066 18 H 0.000009 0.000009 0.000523 -0.001806 0.000088 0.000521 19 O 0.000524 -0.000011 0.000320 0.000124 -0.000028 -0.004492 20 C -0.008905 0.001099 -0.014419 0.000553 0.000341 -0.004126 21 H -0.000381 -0.000034 0.000286 -0.000050 0.000003 0.000462 22 C 0.001100 -0.008900 -0.004115 -0.010515 0.002064 -0.014423 23 H -0.000034 -0.000379 0.000460 0.000523 -0.000059 0.000286 13 14 15 16 17 18 1 C 0.001689 0.001073 0.000580 -0.000126 0.000006 -0.000062 2 C -0.005866 0.003494 0.000474 -0.000126 0.000006 -0.000062 3 C -0.039439 -0.033811 -0.000389 0.000260 -0.000074 0.000715 4 C 0.002383 0.001390 -0.010794 0.000260 -0.000074 0.000715 5 H -0.000001 0.000017 -0.000014 0.000000 0.000000 0.000000 6 H -0.000050 -0.000199 0.000001 0.000000 0.000000 0.000000 7 H -0.000655 -0.000667 -0.000011 -0.000038 0.000000 0.000009 8 H -0.000112 -0.000156 0.000523 -0.000038 0.000000 0.000009 9 C -0.034060 -0.027677 -0.004502 -0.000449 0.000065 0.000523 10 H 0.004406 -0.012412 0.013086 -0.000292 0.000259 -0.001806 11 H -0.012447 0.004404 0.000029 -0.000014 -0.000002 0.000088 12 C 0.375820 0.352752 0.000321 -0.000448 0.000066 0.000521 13 H 0.602093 -0.042566 -0.000028 -0.000014 -0.000002 0.000088 14 H -0.042566 0.605941 0.000123 -0.000291 0.000259 -0.001802 15 O -0.000028 0.000123 8.190558 0.255653 -0.035468 -0.050948 16 C -0.000014 -0.000291 0.255653 4.669070 0.366229 0.360619 17 H -0.000002 0.000259 -0.035468 0.366229 0.618287 -0.072752 18 H 0.000088 -0.001802 -0.050948 0.360619 -0.072752 0.665554 19 O 0.000029 0.013071 -0.042487 0.255656 -0.035469 -0.050949 20 C 0.002065 -0.010500 -0.039178 -0.058176 0.003982 0.004888 21 H -0.000059 0.000522 0.002500 0.005649 0.000081 -0.000394 22 C 0.000341 0.000554 0.230651 -0.058174 0.003983 0.004888 23 H 0.000003 -0.000050 -0.036732 0.005649 0.000081 -0.000394 19 20 21 22 23 1 C 0.000474 -0.022830 0.002106 -0.016885 -0.004214 2 C 0.000580 -0.016903 -0.004215 -0.022839 0.002107 3 C -0.010799 0.109666 -0.018631 -0.006324 0.001041 4 C -0.000388 -0.006325 0.001041 0.109649 -0.018621 5 H 0.000001 -0.000074 0.000020 0.000631 0.000298 6 H -0.000014 0.000631 0.000298 -0.000074 0.000020 7 H 0.000524 -0.008905 -0.000381 0.001100 -0.000034 8 H -0.000011 0.001099 -0.000034 -0.008900 -0.000379 9 C 0.000320 -0.014419 0.000286 -0.004115 0.000460 10 H 0.000124 0.000553 -0.000050 -0.010515 0.000523 11 H -0.000028 0.000341 0.000003 0.002064 -0.000059 12 C -0.004492 -0.004126 0.000462 -0.014423 0.000286 13 H 0.000029 0.002065 -0.000059 0.000341 0.000003 14 H 0.013071 -0.010500 0.000522 0.000554 -0.000050 15 O -0.042487 -0.039178 0.002500 0.230651 -0.036732 16 C 0.255656 -0.058176 0.005649 -0.058174 0.005649 17 H -0.035469 0.003982 0.000081 0.003983 0.000081 18 H -0.050949 0.004888 -0.000394 0.004888 -0.000394 19 O 8.190572 0.230648 -0.036732 -0.039177 0.002500 20 C 0.230648 4.923713 0.381034 0.490222 -0.042177 21 H -0.036732 0.381034 0.540699 -0.042178 -0.000192 22 C -0.039177 0.490222 -0.042178 4.923717 0.381031 23 H 0.002500 -0.042177 -0.000192 0.381031 0.540690 Mulliken charges: 1 1 C -0.110654 2 C -0.110653 3 C -0.149478 4 C -0.149465 5 H 0.115828 6 H 0.115826 7 H 0.122808 8 H 0.122802 9 C -0.285535 10 H 0.146546 11 H 0.146374 12 C -0.285516 13 H 0.146382 14 H 0.146531 15 O -0.473950 16 C 0.199143 17 H 0.150537 18 H 0.140551 19 O -0.473953 20 C 0.074772 21 H 0.168165 22 C 0.074773 23 H 0.168164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005174 3 C -0.026669 4 C -0.026663 9 C 0.007385 12 C 0.007397 15 O -0.473950 16 C 0.490231 19 O -0.473953 20 C 0.242937 22 C 0.242937 APT charges: 1 1 C -0.099143 2 C -0.099233 3 C 0.123539 4 C 0.123489 5 H 0.001912 6 H 0.001912 7 H -0.027086 8 H -0.027094 9 C 0.068938 10 H -0.021292 11 H -0.041896 12 C 0.068951 13 H -0.041898 14 H -0.021305 15 O -0.678531 16 C 0.788418 17 H -0.078334 18 H -0.070690 19 O -0.678474 20 C 0.345729 21 H 0.008169 22 C 0.345744 23 H 0.008173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097231 2 C -0.097321 3 C 0.096454 4 C 0.096396 9 C 0.005750 12 C 0.005748 15 O -0.678531 16 C 0.639395 19 O -0.678474 20 C 0.353898 22 C 0.353917 Electronic spatial extent (au): = 1462.8664 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= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0000 XZ= -2.5925 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= 0.0000 XZ= -2.5925 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3307 YYY= 0.0013 ZZZ= -4.5902 XYY= 4.5857 XXY= -0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= -0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3320 YYYY= -454.0201 ZZZZ= -400.8120 XXXY= 0.0009 XXXZ= -25.2472 YYYX= -0.0022 YYYZ= -0.0011 ZZZX= 1.4230 ZZZY= 0.0019 XXYY= -270.3034 XXZZ= -230.4582 YYZZ= -137.0173 XXYZ= -0.0019 YYXZ= -2.4753 ZZXY= -0.0009 N-N= 6.505347392503D+02 E-N=-2.466037974858D+03 KE= 4.958567412691D+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 --- -528.8175 -6.6253 -0.0009 -0.0006 -0.0006 1.1206 Low frequencies --- 12.4687 98.5332 123.3573 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5956909 5.1133319 9.0035839 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 -- -528.8174 98.5284 123.3539 Red. masses -- 6.9481 4.2689 2.4726 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1089 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 0.02 0.00 -0.02 2 6 0.01 0.06 0.03 0.08 -0.09 -0.02 0.02 0.00 -0.02 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 0.01 0.00 -0.03 4 6 0.33 -0.08 0.14 -0.19 0.06 0.01 0.01 0.00 -0.03 5 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 0.03 0.00 -0.01 6 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 0.03 0.00 -0.01 7 1 0.16 0.06 0.05 0.31 0.06 -0.07 0.01 0.00 -0.03 8 1 0.16 -0.06 0.05 -0.31 0.06 0.07 0.02 0.00 -0.03 9 6 0.00 0.00 -0.02 -0.07 0.15 0.02 -0.03 0.00 -0.04 10 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 -0.04 0.01 -0.08 11 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 -0.06 -0.01 -0.02 12 6 0.00 0.00 -0.02 0.07 0.15 -0.02 -0.03 0.00 -0.04 13 1 -0.11 -0.02 0.10 0.07 0.10 0.02 -0.06 0.01 -0.02 14 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 -0.04 -0.01 -0.08 15 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 0.09 -0.01 0.13 16 6 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.18 0.00 -0.15 17 1 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.11 0.00 -0.63 18 1 -0.04 0.00 0.01 0.00 -0.30 0.00 -0.67 0.00 -0.06 19 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 0.09 0.01 0.13 20 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 0.02 21 1 0.23 0.15 0.19 -0.07 0.18 0.15 -0.04 0.00 0.01 22 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 0.02 23 1 0.23 -0.15 0.19 0.07 0.18 -0.15 -0.04 0.00 0.01 4 5 6 A A A Frequencies -- 135.1428 173.0637 200.1025 Red. masses -- 4.5152 4.0358 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4419 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 2 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 4 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 5 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 6 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 7 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 8 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 9 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 10 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 11 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 12 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 13 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 15 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 16 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 17 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 18 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 19 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 20 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 21 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 22 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 23 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 7 8 9 A A A Frequencies -- 244.2572 278.3722 369.6629 Red. masses -- 6.9576 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 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 4 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 5 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 6 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 7 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 8 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 9 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 11 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 13 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 15 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 16 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 17 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 18 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 20 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 21 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 22 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 23 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 10 11 12 A A A Frequencies -- 507.8232 539.4780 592.9144 Red. masses -- 4.7175 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5668 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.20 0.21 -0.14 0.00 0.04 0.06 0.16 2 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 -0.16 3 6 0.11 0.05 0.02 -0.02 -0.03 0.14 0.11 0.03 -0.01 4 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 -0.10 0.04 0.01 5 1 0.31 -0.03 0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 6 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 -0.18 -0.04 -0.33 7 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 8 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 9 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 -0.01 -0.06 0.04 10 1 0.02 -0.10 0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 11 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 12 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 0.01 -0.06 -0.04 13 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 14 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 -0.05 -0.08 -0.25 15 8 -0.06 0.03 -0.06 0.01 0.01 0.01 0.05 -0.03 0.06 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 17 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 19 8 0.06 0.03 0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 20 6 -0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 0.18 21 1 -0.13 0.03 -0.12 0.10 0.05 0.11 0.24 0.04 0.23 22 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 23 1 0.13 0.03 0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 13 14 15 A A A Frequencies -- 595.6406 707.3963 745.7561 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5965 1.8724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 2 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 3 6 -0.02 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 4 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 5 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 6 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 7 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 8 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 9 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 10 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 11 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 12 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 13 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 14 1 0.09 -0.04 0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 15 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 16 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 17 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 18 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 19 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 20 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 21 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 22 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 23 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 16 17 18 A A A Frequencies -- 782.8979 811.9929 834.9239 Red. masses -- 1.2028 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7271 0.0033 19.2688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 2 6 -0.03 0.00 -0.03 0.10 0.04 0.02 0.06 0.01 0.00 3 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 4 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 5 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 6 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 7 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 8 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 9 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 10 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.03 -0.01 0.05 11 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 12 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 13 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 14 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.02 -0.05 15 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 16 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 17 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 18 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 20 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 21 1 0.36 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 22 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 23 1 0.37 -0.21 0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 19 20 21 A A A Frequencies -- 840.1798 855.6479 875.8254 Red. masses -- 2.2467 1.4308 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 0.01 0.01 0.04 0.04 -0.02 0.03 2 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 -0.04 -0.02 -0.03 3 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 0.04 -0.01 4 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 0.04 0.01 5 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 -0.13 -0.01 -0.10 6 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 0.13 -0.01 0.10 7 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 0.21 0.07 0.09 8 1 -0.01 0.07 0.24 0.14 0.03 0.18 -0.21 0.07 -0.09 9 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 0.02 -0.01 -0.01 10 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 0.01 -0.04 -0.05 11 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 -0.03 0.00 12 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 -0.02 -0.01 0.01 13 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 -0.03 0.00 14 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 -0.01 -0.04 0.05 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 0.11 -0.11 16 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.12 0.00 17 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.16 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 0.11 0.11 20 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.17 0.08 21 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 -0.35 -0.38 -0.20 22 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.17 -0.08 23 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 0.35 -0.38 0.20 22 23 24 A A A Frequencies -- 924.8030 948.6810 961.8719 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6118 48.4208 1.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 2 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 3 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 4 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 5 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.25 0.10 -0.20 6 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.19 7 1 0.05 -0.11 0.26 0.06 -0.02 0.08 0.50 0.07 0.15 8 1 -0.05 -0.11 -0.25 -0.05 -0.02 -0.08 0.50 -0.07 0.15 9 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 10 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 11 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 12 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 13 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 14 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 15 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 16 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 17 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 18 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 19 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 21 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 22 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 23 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 25 26 27 A A A Frequencies -- 962.4949 1007.0793 1012.0946 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9713 19.6792 7.3886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 -0.06 -0.05 2 6 0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 -0.06 0.05 3 6 -0.01 0.10 -0.02 -0.02 -0.03 -0.04 0.05 0.09 0.04 4 6 0.01 0.10 0.02 -0.02 0.03 -0.04 -0.05 0.09 -0.04 5 1 0.51 -0.13 0.33 -0.09 0.01 -0.04 -0.15 0.02 -0.27 6 1 -0.51 -0.13 -0.33 -0.09 -0.01 -0.04 0.15 0.02 0.27 7 1 0.13 0.11 -0.01 0.23 0.00 0.02 -0.49 0.00 -0.33 8 1 -0.13 0.11 0.01 0.23 0.00 0.02 0.49 0.00 0.34 9 6 0.02 -0.04 0.06 0.01 -0.02 0.01 -0.02 -0.03 0.08 10 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 11 1 -0.06 -0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 0.06 12 6 -0.02 -0.04 -0.06 0.01 0.02 0.01 0.02 -0.03 -0.08 13 1 0.06 -0.07 -0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 14 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 15 8 0.00 0.02 0.00 0.05 0.16 -0.02 0.01 -0.01 0.00 16 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 17 1 0.00 -0.06 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 18 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 19 8 0.00 0.02 0.00 0.05 -0.17 -0.02 -0.01 -0.01 0.00 20 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 21 1 0.07 -0.04 0.01 -0.15 -0.24 0.08 -0.08 -0.01 -0.05 22 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 23 1 -0.07 -0.04 -0.01 -0.15 0.24 0.08 0.08 -0.01 0.05 28 29 30 A A A Frequencies -- 1022.2363 1053.6335 1071.1444 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1918 5.9461 96.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 -0.01 0.03 0.00 2 6 0.11 0.11 -0.07 0.03 0.02 -0.06 -0.01 -0.03 0.00 3 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 0.03 0.00 0.04 4 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 0.03 0.00 0.04 5 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 0.08 0.01 6 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 -0.08 0.01 7 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 8 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 -0.14 0.03 -0.08 9 6 -0.03 0.15 0.06 0.17 0.01 0.01 0.01 -0.01 -0.02 10 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.06 11 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 0.12 0.05 12 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 0.01 0.01 -0.02 13 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 -0.12 0.05 14 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.06 15 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.08 0.00 0.06 16 6 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.13 17 1 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.11 18 1 0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 0.00 -0.11 19 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.08 0.00 0.06 20 6 -0.01 0.02 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 21 1 0.01 0.13 0.09 0.06 0.00 -0.03 -0.29 0.50 0.16 22 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 23 1 0.01 -0.13 0.09 -0.06 0.00 0.03 -0.29 -0.50 0.16 31 32 33 A A A Frequencies -- 1095.3079 1111.4542 1158.1974 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6398 0.6254 6.9887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 3 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 5 1 0.01 0.01 0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 6 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 7 1 -0.04 -0.03 -0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 8 1 0.04 -0.03 0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 9 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 10 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 11 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 12 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 13 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 14 1 0.01 0.05 0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 15 8 -0.10 0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 16 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 17 1 0.00 0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 18 1 0.00 0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 19 8 0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 20 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 21 1 -0.58 -0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 22 6 0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 23 1 0.58 -0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 1184.5437 1184.7841 1206.1953 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0194 0.0017 208.2190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 2 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 0.01 0.00 3 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 4 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 5 1 0.17 0.38 -0.15 0.16 0.36 -0.15 -0.10 -0.23 0.09 6 1 0.17 -0.38 -0.15 -0.16 0.36 0.15 -0.10 0.23 0.09 7 1 -0.18 0.02 0.37 0.29 -0.05 -0.46 0.10 0.00 -0.18 8 1 -0.18 -0.02 0.37 -0.29 -0.05 0.46 0.10 0.00 -0.18 9 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 10 1 0.06 -0.28 -0.19 0.01 -0.06 -0.04 0.02 -0.01 -0.02 11 1 -0.02 0.03 0.05 0.01 -0.10 -0.05 -0.07 0.27 0.20 12 6 0.01 0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 13 1 -0.02 -0.03 0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 14 1 0.06 0.28 -0.19 -0.01 -0.06 0.04 0.02 0.01 -0.02 15 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 16 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 17 1 -0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 0.09 18 1 0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.03 19 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 21 1 0.00 0.03 0.05 0.00 0.00 -0.01 -0.31 0.31 0.18 22 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 23 1 0.00 -0.03 0.05 0.00 0.00 0.01 -0.31 -0.31 0.18 37 38 39 A A A Frequencies -- 1208.1336 1236.3044 1298.8963 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3022 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 7 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 8 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 10 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 11 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 12 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 13 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 14 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 15 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 16 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 17 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 18 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 19 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 21 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 22 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 23 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 40 41 42 A A A Frequencies -- 1307.2839 1318.7119 1371.3560 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.05 0.02 0.04 -0.02 2 6 0.00 0.00 0.00 -0.05 0.05 0.05 -0.02 0.04 0.02 3 6 0.00 0.00 0.00 0.05 0.02 -0.10 -0.02 0.01 0.03 4 6 0.00 0.00 0.00 0.05 -0.02 -0.10 0.02 0.01 -0.03 5 1 0.01 0.01 0.00 -0.09 -0.14 0.09 -0.11 -0.24 0.09 6 1 -0.01 0.01 0.00 -0.09 0.14 0.09 0.11 -0.24 -0.09 7 1 0.00 0.00 0.00 -0.02 0.02 -0.02 0.17 0.01 -0.28 8 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.17 0.01 0.28 9 6 0.00 0.00 -0.01 -0.01 0.12 0.08 0.02 -0.08 -0.06 10 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 -0.06 0.36 0.27 11 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 -0.08 0.24 0.18 12 6 0.00 0.00 0.01 -0.01 -0.12 0.08 -0.02 -0.08 0.06 13 1 0.01 0.05 -0.03 0.07 0.23 -0.17 0.08 0.24 -0.18 14 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 0.06 0.36 -0.27 15 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 0.03 0.00 18 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 19 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 21 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 22 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 23 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4387 1453.8210 1464.5513 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0485 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 2 6 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 3 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 4 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 5 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 6 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 7 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 8 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 9 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 10 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 11 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 12 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 13 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 14 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 15 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 16 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 17 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 18 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 20 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 21 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 22 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 23 1 0.01 0.00 0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 46 47 48 A A A Frequencies -- 1482.8113 1521.1473 1540.2828 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8110 IR Inten -- 17.0261 1.3330 6.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 2 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 3 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 4 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 5 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 6 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 7 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 8 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 9 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 10 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 11 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 12 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 13 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 14 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 18 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 21 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 22 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 23 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 49 50 51 A A A Frequencies -- 1559.5856 1583.0469 1601.7125 Red. masses -- 2.9908 1.0960 3.6475 Frc consts -- 4.2861 1.6183 5.5133 IR Inten -- 8.0768 7.1230 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 2 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 3 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 5 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 6 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 7 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 8 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 9 6 -0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 10 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 11 1 0.28 0.09 -0.22 -0.04 -0.03 0.03 0.11 0.07 -0.09 12 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 13 1 0.28 -0.08 -0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 14 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 0.04 0.01 0.23 15 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 17 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 18 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 21 1 -0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 22 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 0.01 52 53 54 A A A Frequencies -- 3017.4177 3020.9062 3036.3404 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5770 106.6211 72.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 10 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 11 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 12 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 13 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 14 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2210 3069.1118 3087.3796 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5370 7.6582 35.9172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 10 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 11 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 12 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 14 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 17 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 18 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4891 3159.2504 3171.8836 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9198 5.7972 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 2 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 5 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 6 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 7 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 8 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8076 3290.9071 3307.6456 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7685 0.0857 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 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 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 21 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 22 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 23 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 944.861851782.018481902.34653 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) 121.69934 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.48 194.44 249.00 287.90 (Kelvin) 351.43 400.51 531.86 730.64 776.19 853.07 856.99 1017.78 1072.98 1126.41 1168.28 1201.27 1208.83 1231.08 1260.12 1330.58 1364.94 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.39 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 4415.76 4442.05 4537.16 4545.45 4563.63 4583.66 4734.88 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 0.429105D-73 -73.367436 -168.934765 Total V=0 0.689748D+16 15.838691 36.469933 Vib (Bot) 0.908559D-87 -87.041647 -200.420799 Vib (Bot) 1 0.208352D+01 0.318797 0.734058 Vib (Bot) 2 0.165537D+01 0.218896 0.504027 Vib (Bot) 3 0.150654D+01 0.177980 0.409814 Vib (Bot) 4 0.116329D+01 0.065687 0.151250 Vib (Bot) 5 0.996427D+00 -0.001554 -0.003579 Vib (Bot) 6 0.801195D+00 -0.096262 -0.221651 Vib (Bot) 7 0.691256D+00 -0.160361 -0.369244 Vib (Bot) 8 0.492614D+00 -0.307494 -0.708030 Vib (Bot) 9 0.321389D+00 -0.492970 -1.135105 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224764 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146043D+03 2.164480 4.983899 Vib (V=0) 1 0.264267D+01 0.422043 0.971791 Vib (V=0) 2 0.222924D+01 0.348156 0.801659 Vib (V=0) 3 0.208734D+01 0.319594 0.735891 Vib (V=0) 4 0.176619D+01 0.247038 0.568825 Vib (V=0) 5 0.161484D+01 0.208129 0.479236 Vib (V=0) 6 0.144441D+01 0.159691 0.367702 Vib (V=0) 7 0.135313D+01 0.131340 0.302422 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 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 0.640666D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003825 0.000001882 0.000005154 2 6 -0.000004051 0.000000386 -0.000001921 3 6 0.000004800 -0.000000511 0.000001149 4 6 -0.000003131 -0.000003805 -0.000001507 5 1 0.000000723 -0.000000057 -0.000000646 6 1 0.000000509 0.000000302 -0.000000218 7 1 -0.000001446 -0.000000167 -0.000001271 8 1 0.000001457 -0.000000333 -0.000001551 9 6 0.000000464 0.000001155 -0.000001472 10 1 0.000000082 0.000000773 0.000002673 11 1 -0.000001440 0.000000491 -0.000000345 12 6 -0.000000435 0.000000030 0.000003920 13 1 0.000001482 -0.000000251 0.000001326 14 1 -0.000000891 -0.000000924 -0.000002383 15 8 0.000000916 0.000004477 0.000001789 16 6 0.000003736 0.000001488 0.000000786 17 1 -0.000000316 0.000000573 -0.000000198 18 1 0.000000345 0.000000564 -0.000001245 19 8 0.000001735 -0.000003029 -0.000002572 20 6 -0.000008801 -0.000002666 0.000000726 21 1 -0.000000609 -0.000000758 -0.000000705 22 6 0.000002482 0.000001134 -0.000002421 23 1 -0.000001439 -0.000000753 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008801 RMS 0.000002194 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004677 RMS 0.000000907 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 --- -0.03189 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 0.34623 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 D97 D95 D88 1 -0.56541 -0.56535 0.16959 -0.16958 -0.14496 D77 D96 D92 R26 D12 1 0.14494 0.11839 -0.11836 0.11436 0.11054 Angle between quadratic step and forces= 75.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009266 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 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37569 0.00000 0.00000 0.00020 0.00020 4.37589 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37608 0.00000 0.00000 -0.00017 -0.00017 4.37590 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44076 0.00000 0.00000 0.00040 0.00040 4.44116 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 4.44127 0.00000 0.00000 -0.00011 -0.00011 4.44116 R19 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R20 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R21 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R22 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R23 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R24 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R25 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R26 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R27 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A8 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A12 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A13 2.08081 0.00000 0.00000 0.00001 0.00001 2.08081 A14 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A15 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A18 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A19 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A20 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A21 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A22 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A23 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A25 2.15583 0.00000 0.00000 -0.00015 -0.00015 2.15568 A26 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A27 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A28 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A29 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A30 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A31 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A32 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A33 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A36 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A37 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A38 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A39 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A40 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A41 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 A42 1.82402 0.00000 0.00000 -0.00004 -0.00004 1.82398 A43 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A44 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A45 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A46 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A47 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A48 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A49 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A50 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A51 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A52 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A53 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A54 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A55 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D3 2.90009 0.00000 0.00000 -0.00007 -0.00007 2.90002 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 2.99630 0.00000 0.00000 -0.00001 -0.00001 2.99630 D6 -0.60087 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D7 1.13875 0.00000 0.00000 0.00009 0.00009 1.13883 D8 0.09749 0.00000 0.00000 0.00004 0.00004 0.09753 D9 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D10 -1.76007 0.00000 0.00000 0.00014 0.00014 -1.75993 D11 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D12 0.60098 0.00000 0.00000 -0.00005 -0.00005 0.60093 D13 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D14 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09754 D15 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D16 1.75991 0.00000 0.00000 0.00001 0.00001 1.75993 D17 -0.56942 0.00000 0.00000 0.00021 0.00021 -0.56921 D18 1.53573 0.00000 0.00000 0.00024 0.00024 1.53597 D19 -2.75027 0.00000 0.00000 0.00023 0.00023 -2.75004 D20 3.01188 0.00000 0.00000 0.00012 0.00012 3.01200 D21 -1.16615 0.00000 0.00000 0.00015 0.00015 -1.16600 D22 0.83104 0.00000 0.00000 0.00014 0.00014 0.83118 D23 1.22207 0.00000 0.00000 0.00012 0.00012 1.22219 D24 -2.95596 0.00000 0.00000 0.00014 0.00014 -2.95582 D25 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D26 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D27 -1.25620 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D28 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D29 -1.13511 0.00000 0.00000 -0.00003 -0.00003 -1.13514 D30 0.87107 0.00000 0.00000 -0.00004 -0.00004 0.87103 D31 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D32 0.90157 0.00000 0.00000 -0.00003 -0.00003 0.90154 D33 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D34 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D35 2.74979 0.00000 0.00000 0.00024 0.00024 2.75003 D36 -1.53622 0.00000 0.00000 0.00024 0.00024 -1.53598 D37 0.56899 0.00000 0.00000 0.00021 0.00021 0.56920 D38 -0.83138 0.00000 0.00000 0.00020 0.00020 -0.83118 D39 1.16580 0.00000 0.00000 0.00020 0.00020 1.16600 D40 -3.01217 0.00000 0.00000 0.00017 0.00017 -3.01200 D41 0.95847 0.00000 0.00000 0.00017 0.00017 0.95864 D42 2.95564 0.00000 0.00000 0.00017 0.00017 2.95581 D43 -1.22233 0.00000 0.00000 0.00014 0.00014 -1.22219 D44 -3.02073 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D45 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D46 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D47 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D48 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D49 -0.87098 0.00000 0.00000 -0.00004 -0.00004 -0.87102 D50 -0.90147 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D51 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D52 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D53 -1.77151 0.00000 0.00000 0.00027 0.00027 -1.77124 D54 2.49193 0.00000 0.00000 0.00030 0.00030 2.49223 D55 0.42001 0.00000 0.00000 0.00031 0.00031 0.42031 D56 0.00028 0.00000 0.00000 -0.00027 -0.00027 0.00000 D57 -2.08886 0.00000 0.00000 -0.00032 -0.00032 -2.08918 D58 2.16031 0.00000 0.00000 -0.00032 -0.00032 2.16000 D59 -2.15966 0.00000 0.00000 -0.00032 -0.00032 -2.15999 D60 2.03438 0.00000 0.00000 -0.00037 -0.00037 2.03402 D61 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D62 2.08951 0.00000 0.00000 -0.00032 -0.00032 2.08919 D63 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D64 -2.03364 0.00000 0.00000 -0.00037 -0.00037 -2.03401 D65 -0.45426 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D66 1.26806 0.00000 0.00000 -0.00028 -0.00028 1.26777 D67 1.77111 0.00000 0.00000 0.00013 0.00013 1.77124 D68 -0.42048 0.00000 0.00000 0.00016 0.00016 -0.42032 D69 -2.49239 0.00000 0.00000 0.00016 0.00016 -2.49224 D70 0.45446 0.00000 0.00000 -0.00003 -0.00003 0.45443 D71 -1.26758 0.00000 0.00000 -0.00019 -0.00019 -1.26777 D72 2.24087 0.00000 0.00000 0.00004 0.00004 2.24092 D73 -1.92725 0.00000 0.00000 0.00004 0.00004 -1.92720 D74 0.15835 0.00000 0.00000 0.00004 0.00004 0.15839 D75 1.91000 0.00000 0.00000 0.00001 0.00001 1.91001 D76 -0.09890 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D77 -2.69579 0.00000 0.00000 -0.00001 -0.00001 -2.69580 D78 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D79 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D80 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D81 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 D82 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D83 -0.48231 0.00000 0.00000 0.00000 0.00000 -0.48232 D84 -0.15834 0.00000 0.00000 -0.00005 -0.00005 -0.15839 D85 -2.24087 0.00000 0.00000 -0.00005 -0.00005 -2.24092 D86 1.92725 0.00000 0.00000 -0.00005 -0.00005 1.92720 D87 -1.91004 0.00000 0.00000 0.00003 0.00003 -1.91001 D88 2.69573 0.00000 0.00000 0.00006 0.00006 2.69579 D89 0.09889 0.00000 0.00000 0.00003 0.00003 0.09893 D90 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D91 2.00971 0.00000 0.00000 0.00004 0.00004 2.00976 D92 -1.76581 0.00000 0.00000 0.00003 0.00003 -1.76578 D93 -2.00972 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D94 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D95 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50765 D96 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D97 -2.50761 0.00000 0.00000 -0.00003 -0.00003 -2.50764 D98 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.512946D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,20) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,22) 2.3157 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,18) 2.35 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4244 -DE/DX = 0.0 ! ! R20 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R21 R(16,17) 1.098 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R23 R(16,19) 1.4244 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3929 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0773 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3892 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7792 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2855 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4535 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2863 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2228 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.2486 -DE/DX = 0.0 ! ! A9 A(2,3,20) 98.9721 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5325 -DE/DX = 0.0 ! ! A11 A(7,3,20) 99.6492 -DE/DX = 0.0 ! ! A12 A(12,3,20) 93.7275 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2216 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.2529 -DE/DX = 0.0 ! ! A15 A(1,4,22) 98.9687 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5329 -DE/DX = 0.0 ! ! A17 A(8,4,22) 99.6557 -DE/DX = 0.0 ! ! A18 A(9,4,22) 93.7165 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.4899 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.6879 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.7299 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6688 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6655 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2795 -DE/DX = 0.0 ! ! A25 A(9,10,18) 123.5197 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7312 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.6832 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.4941 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2789 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6644 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6695 -DE/DX = 0.0 ! ! A32 A(12,14,18) 123.5049 -DE/DX = 0.0 ! ! A33 A(16,15,22) 106.8825 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.7872 -DE/DX = 0.0 ! ! A35 A(15,16,18) 109.887 -DE/DX = 0.0 ! ! A36 A(15,16,19) 107.3905 -DE/DX = 0.0 ! ! A37 A(17,16,18) 110.0604 -DE/DX = 0.0 ! ! A38 A(17,16,19) 109.7874 -DE/DX = 0.0 ! ! A39 A(18,16,19) 109.8868 -DE/DX = 0.0 ! ! A40 A(10,18,14) 60.4791 -DE/DX = 0.0 ! ! A41 A(10,18,16) 104.4994 -DE/DX = 0.0 ! ! A42 A(14,18,16) 104.5086 -DE/DX = 0.0 ! ! A43 A(16,19,20) 106.8821 -DE/DX = 0.0 ! ! A44 A(3,20,19) 106.8862 -DE/DX = 0.0 ! ! A45 A(3,20,21) 88.4756 -DE/DX = 0.0 ! ! A46 A(3,20,22) 106.8174 -DE/DX = 0.0 ! ! A47 A(19,20,21) 114.2774 -DE/DX = 0.0 ! ! A48 A(19,20,22) 108.9929 -DE/DX = 0.0 ! ! A49 A(21,20,22) 127.1113 -DE/DX = 0.0 ! ! A50 A(4,22,15) 106.8889 -DE/DX = 0.0 ! ! A51 A(4,22,20) 106.8152 -DE/DX = 0.0 ! ! A52 A(4,22,23) 88.4733 -DE/DX = 0.0 ! ! A53 A(15,22,20) 108.9919 -DE/DX = 0.0 ! ! A54 A(15,22,23) 114.2779 -DE/DX = 0.0 ! ! A55 A(20,22,23) 127.1134 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -166.16 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 166.1632 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.6755 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -34.4274 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 65.2453 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.5858 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 159.4828 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -100.8445 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.6781 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 34.4336 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -65.2531 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.5894 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -159.4777 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 100.8355 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -32.6256 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 87.991 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -157.5788 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.568 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.8154 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.6148 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 70.0193 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -169.3641 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -54.9339 -DE/DX = 0.0 ! ! D26 D(2,3,20,19) 173.0799 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) -71.9747 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 56.5244 -DE/DX = 0.0 ! ! D29 D(7,3,20,19) -65.0368 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) 49.9086 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) 178.4077 -DE/DX = 0.0 ! ! D32 D(12,3,20,19) 51.6563 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 166.6018 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -64.8991 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 157.5513 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -88.019 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 32.6008 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.6343 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.7953 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.5848 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 54.9163 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 169.346 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -70.0342 -DE/DX = 0.0 ! ! D44 D(1,4,22,15) -173.0751 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -56.5207 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) 71.9794 -DE/DX = 0.0 ! ! D47 D(8,4,22,15) 65.042 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) -178.4036 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) -49.9035 -DE/DX = 0.0 ! ! D50 D(9,4,22,15) -51.6502 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 64.9042 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -166.5957 -DE/DX = 0.0 ! ! D53 D(4,9,10,18) -101.5002 -DE/DX = 0.0 ! ! D54 D(11,9,10,18) 142.7772 -DE/DX = 0.0 ! ! D55 D(12,9,10,18) 24.0647 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) 0.0158 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -119.683 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 123.7769 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -123.7396 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5616 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0215 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 119.7201 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0213 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5189 -DE/DX = 0.0 ! ! D65 D(9,10,18,14) -26.027 -DE/DX = 0.0 ! ! D66 D(9,10,18,16) 72.6542 -DE/DX = 0.0 ! ! D67 D(3,12,14,18) 101.4769 -DE/DX = 0.0 ! ! D68 D(9,12,14,18) -24.092 -DE/DX = 0.0 ! ! D69 D(13,12,14,18) -142.8036 -DE/DX = 0.0 ! ! D70 D(12,14,18,10) 26.0385 -DE/DX = 0.0 ! ! D71 D(12,14,18,16) -72.6271 -DE/DX = 0.0 ! ! D72 D(22,15,16,17) 128.3926 -DE/DX = 0.0 ! ! D73 D(22,15,16,18) -110.423 -DE/DX = 0.0 ! ! D74 D(22,15,16,19) 9.0727 -DE/DX = 0.0 ! ! D75 D(16,15,22,4) 109.4347 -DE/DX = 0.0 ! ! D76 D(16,15,22,20) -5.6668 -DE/DX = 0.0 ! ! D77 D(16,15,22,23) -154.4575 -DE/DX = 0.0 ! ! D78 D(15,16,18,10) 27.6342 -DE/DX = 0.0 ! ! D79 D(15,16,18,14) 90.3249 -DE/DX = 0.0 ! ! D80 D(17,16,18,10) 148.6544 -DE/DX = 0.0 ! ! D81 D(17,16,18,14) -148.6549 -DE/DX = 0.0 ! ! D82 D(19,16,18,10) -90.3252 -DE/DX = 0.0 ! ! D83 D(19,16,18,14) -27.6345 -DE/DX = 0.0 ! ! D84 D(15,16,19,20) -9.0724 -DE/DX = 0.0 ! ! D85 D(17,16,19,20) -128.3922 -DE/DX = 0.0 ! ! D86 D(18,16,19,20) 110.4234 -DE/DX = 0.0 ! ! D87 D(16,19,20,3) -109.4371 -DE/DX = 0.0 ! ! D88 D(16,19,20,21) 154.454 -DE/DX = 0.0 ! ! D89 D(16,19,20,22) 5.6662 -DE/DX = 0.0 ! ! D90 D(3,20,22,4) -0.001 -DE/DX = 0.0 ! ! D91 D(3,20,22,15) 115.148 -DE/DX = 0.0 ! ! D92 D(3,20,22,23) -101.1737 -DE/DX = 0.0 ! ! D93 D(19,20,22,4) -115.1487 -DE/DX = 0.0 ! ! D94 D(19,20,22,15) 0.0004 -DE/DX = 0.0 ! ! D95 D(19,20,22,23) 143.6787 -DE/DX = 0.0 ! ! D96 D(21,20,22,4) 101.1755 -DE/DX = 0.0 ! ! D97 D(21,20,22,15) -143.6754 -DE/DX = 0.0 ! ! D98 D(21,20,22,23) 0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|6-31G(d)|C9H12O2|CT1515|26- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.1183388462,0.7040540199,-0.6 571770423|C,-2.1183862414,-0.7037005759,-0.6572185665|C,-1.1761564605, -1.3643950845,0.1163101693|C,-1.1760539806,1.3646609977,0.1163692854|H ,-2.6838670601,1.2446081756,-1.4137305189|H,-2.6839247668,-1.244170777 8,-1.4138251398|H,-1.0739183112,-2.4445684988,0.0222575086|H,-1.073746 2788,2.4448290105,0.0223205554|C,-0.7292837664,0.7791873587,1.44045563 08|H,0.253755179,1.1834846343,1.705783749|H,-1.4185121865,1.1421485727 ,2.2155517693|C,-0.7295523974,-0.7789905034,1.4404865839|H,-1.41919759 06,-1.1416716878,2.2153452217|H,0.2532574474,-1.1835977702,1.706201803 2|O,1.8233198328,1.147702835,-0.2490960213|C,2.4314160118,-0.000291063 8,0.3351535997|H,3.5082044432,-0.0004214924,0.1203905842|H,2.263697787 6,-0.0002652107,1.4209453515|O,1.8230431976,-1.1481357311,-0.249076622 1|C,0.7398207656,-0.6946940569,-0.9982010125|H,0.4599042223,-1.3446543 886,-1.8104254249|C,0.7399817749,0.6945269777,-0.99821048|H,0.46018222 43,1.3445732597,-1.8104079838||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.488669|RMSD=2.676e-009|RMSF=2.194e-006|ZeroPoint=0.1939402|Thermal =0.2032602|Dipole=0.1110948,-0.0000254,-0.1022947|DipoleDeriv=-0.23398 32,0.0747336,0.1495115,-0.0497529,-0.01825,-0.0026759,0.1071954,-0.235 5501,-0.045196,-0.2341724,-0.0747252,0.1495276,0.0497191,-0.0183346,0. 0026801,0.1072157,0.2355848,-0.045193,0.0975913,0.0808552,-0.0372233,- 0.010136,0.129863,0.0108121,-0.0894864,-0.1466088,0.143164,0.0974772,- 0.0808358,-0.0371562,0.0102358,0.1298726,-0.0108301,-0.089387,0.146600 9,0.1431184,0.0303919,0.0307705,-0.0776406,0.0582603,0.00714,0.0579144 ,-0.1393605,0.0862489,-0.0317968,0.0303981,-0.0307526,-0.0776439,-0.05 8249,0.0071552,-0.0579062,-0.1393662,-0.0862409,-0.0318163,0.0528404,- 0.0265387,-0.0130387,-0.0004291,-0.144315,-0.0197598,-0.0006035,0.0042 624,0.0102174,0.0528221,0.0265294,-0.0130473,0.0004214,-0.1443294,0.01 97629,-0.0005989,-0.0042632,0.0102257,0.1512383,0.0681754,0.0080056,-0 .0082776,-0.0195749,0.0219327,-0.0353881,0.0253554,0.0751501,-0.082713 8,-0.0862422,-0.1035835,-0.0425265,-0.0026504,-0.004384,-0.0325813,-0. 010244,0.0214885,-0.0266774,0.0517583,0.0928405,0.0249108,0.0283198,-0 .0150527,0.096994,-0.1046313,-0.1273302,0.1512828,-0.0682386,0.008043, 0.008248,-0.0195626,-0.021952,-0.0353118,-0.0253627,0.0751317,-0.02678 53,-0.0517637,0.0928778,-0.0249015,0.0283503,0.014987,0.09701,0.104577 2,-0.1272579,-0.0826658,0.0862667,-0.1036083,0.0425516,-0.0026926,0.00 44554,-0.0326173,0.0102842,0.0214445,-1.1247789,-0.198286,-0.2063111,- 0.0849186,-0.5138576,0.1380653,-0.6106,-0.0215945,-0.3969566,1.0963123 ,-0.0000544,0.1214042,-0.0001298,0.5784581,0.0000126,0.4573934,-0.0000 566,0.6904849,-0.2967015,0.000041,0.0072211,0.0000517,0.0560408,-0.000 0028,0.0328785,-0.0000033,0.0056598,-0.0124288,0.0000041,0.0657849,0.0 000064,0.0023931,-0.0000112,-0.0857633,0.0000083,-0.2020334,-1.1245325 ,0.1984089,-0.2063847,0.0850615,-0.5139176,-0.1380239,-0.6105069,0.021 7447,-0.3969715,0.7936634,-0.251723,0.0907037,-0.5450621,0.1429039,0.0 119509,0.4958965,0.0832844,0.1006204,-0.0512511,0.0228738,-0.0005057,0 .0117868,0.0721282,-0.0315994,0.0055316,-0.0678537,0.0036284,0.7939423 ,0.2515949,0.0907155,0.5448558,0.1427117,-0.0119598,0.4958859,-0.08339 2,0.1005781,-0.0512694,-0.0228513,-0.0004922,-0.011726,0.0721479,0.031 5844,0.0055702,0.06785,0.0036398|Polar=121.5781584,-0.0032469,96.57692 47,5.2027522,0.0009616,85.6981898|PG=C01 [X(C9H12O2)]|NImag=1||0.41277 310,0.01169533,0.65397074,0.28955392,-0.04478453,0.45290012,-0.0769143 3,-0.01749360,-0.03527150,0.41276825,0.01748417,-0.31047944,0.03234934 ,-0.01170742,0.65396281,-0.03527333,-0.03236055,-0.10137078,0.28956058 ,0.04477404,0.45292639,0.01734897,0.07140111,0.02116481,-0.17972503,0. 04693623,-0.12177884,0.27385745,0.01999551,-0.03648414,0.01748470,0.10 693392,-0.17035481,0.07593206,-0.14207629,0.66547416,0.00389475,0.0185 3008,0.00962302,-0.14345721,0.06439039,-0.18344716,0.22267517,-0.00618 328,0.44678056,-0.17973828,-0.04693301,-0.12178546,0.01733953,-0.07140 150,0.02115760,-0.05356797,0.00663465,-0.00446661,0.27391424,-0.106925 87,-0.17033921,-0.07591701,-0.01999953,-0.03647458,-0.01748830,-0.0066 2894,-0.00526164,-0.00458484,0.14208570,0.66544127,-0.14345549,-0.0643 7133,-0.18344490,0.00389037,-0.01853359,0.00962304,-0.00446868,0.00458 570,-0.00507342,0.22269319,0.00616168,0.44675236,-0.12016703,0.0638958 9,-0.11012828,0.00259297,0.00199918,0.00158095,0.00586325,-0.00081604, -0.00290126,-0.00333066,0.01240629,-0.01708645,0.11980945,0.06684672,- 0.12572571,0.09767705,0.01859481,-0.01143313,0.02359821,-0.00193337,-0 .00566122,-0.00145778,-0.00761217,0.01070273,-0.01376914,-0.07428379,0 .13127699,-0.11251140,0.10129146,-0.17884451,0.00049628,-0.00447195,0. 00195467,-0.00297985,0.00021814,0.00319224,-0.00959210,0.00961511,-0.0 0978227,0.12422000,-0.10469514,0.18558238,0.00259126,-0.00200119,0.001 57914,-0.12016722,-0.06388415,-0.11013706,-0.00332852,-0.01240469,-0.0 1708722,0.00586327,0.00081572,-0.00290128,-0.00188150,-0.00009910,0.00 204637,0.11981020,-0.01859515,-0.01143127,-0.02359975,-0.06683564,-0.1 2570372,-0.09766844,0.00761281,0.01070302,0.01377129,0.00193309,-0.005 66104,0.00145741,0.00009915,0.00127224,0.00046457,0.07427272,0.1312533 2,0.00049557,0.00447182,0.00195373,-0.11252085,-0.10128348,-0.17886194 ,-0.00959298,-0.00961345,-0.00978171,-0.00297943,-0.00021863,0.0031923 7,0.00204628,-0.00046456,-0.00057969,0.12422964,0.10468582,0.18560170, -0.00051627,-0.00063109,-0.00777755,0.00181140,0.02629268,0.00254384,- 0.04308503,0.02425358,-0.00930828,0.00029092,-0.00154125,-0.00070788,0 .00033345,0.00161767,-0.00017897,-0.00203446,-0.00094365,0.00317718,0. 04072491,0.00305115,0.00054196,0.00083923,-0.00149645,-0.01108221,-0.0 0302551,0.03233920,-0.32795064,-0.02724916,-0.00001044,0.00047055,-0.0 0032529,-0.00000963,-0.00064082,-0.00017873,-0.00054668,0.00088173,0.0 0105741,-0.03354146,0.34654343,-0.00451705,0.00237687,0.00245956,0.000 13994,0.01745414,0.00361543,-0.00905265,-0.02583701,-0.05046786,-0.001 20044,0.00140081,-0.00078154,-0.00021017,0.00074258,0.00021859,0.00254 414,0.00022063,-0.00130685,0.01038729,0.02911805,0.05158643,0.00181065 ,-0.02629189,0.00254396,-0.00051596,0.00062996,-0.00777709,0.00028960, 0.00154124,-0.00070869,-0.04309383,-0.02427057,-0.00930798,-0.00203422 ,0.00094354,0.00317711,0.00033352,-0.00161782,-0.00017917,-0.00024979, -0.00019097,0.00032370,0.04072869,0.00149474,-0.01108166,0.00302496,-0 .00305089,0.00054275,-0.00083895,0.00001076,0.00047049,0.00032564,-0.0 3235606,-0.32794578,0.02724845,0.00054673,0.00088175,-0.00105754,0.000 00959,-0.00064069,0.00017864,0.00019096,0.00000356,-0.00014055,0.03356 149,0.34653830,0.00013667,-0.01745560,0.00361480,-0.00451760,-0.002375 54,0.00245968,-0.00119966,-0.00140092,-0.00078075,-0.00905066,0.025835 90,-0.05046508,0.00254418,-0.00022082,-0.00130722,-0.00021019,-0.00074 245,0.00021848,0.00032374,0.00014055,0.00001114,0.01038914,-0.02911776 ,0.05158277,-0.01192837,-0.00020161,-0.02633180,-0.00634065,0.00802734 ,-0.00045510,0.00667562,-0.00975331,0.00461384,-0.07035590,0.00932192, -0.03551313,0.00181754,-0.00318841,-0.00661055,-0.00057706,0.00026101, 0.00061386,0.00079679,-0.00056455,-0.00214232,0.00222889,-0.00122386,0 .00169280,0.57774716,0.00224766,0.01865077,-0.00981721,0.00464362,-0.0 0501968,0.00199979,-0.00532557,-0.01659262,-0.01509323,0.00312426,-0.1 0694366,0.03489568,-0.00400378,-0.00087219,-0.00047333,0.00006811,-0.0 0026331,0.00080119,-0.00234519,0.00071872,0.00114447,0.00812645,-0.008 61370,0.02882688,0.02448936,0.46050411,-0.00819556,0.00518252,-0.01846 029,0.00100986,0.00210882,0.00173645,0.00051785,-0.02850945,0.00422886 ,-0.04769570,0.04208409,-0.16450177,-0.00098494,-0.00069052,0.00180260 ,0.00073940,0.00035500,-0.00027868,-0.00108763,-0.00159245,-0.00536260 ,0.00064522,-0.00144590,-0.00008164,-0.00744467,0.03852705,0.50058615, -0.00035930,0.00224181,-0.00105966,0.00016696,0.00058276,0.00039352,0. 00030585,0.00061360,0.00011083,-0.00732415,-0.00285405,-0.00349023,0.0 0017770,-0.00040211,-0.00064863,-0.00002791,-0.00008096,0.00002244,-0. 00011844,0.00007185,0.00024014,0.00041386,0.00026139,-0.00035312,-0.26 149530,-0.08504897,-0.05498220,0.28531450,0.00069534,0.00102145,0.0032 7868,0.00071421,-0.00115112,0.00016175,-0.00068302,-0.00326198,0.00191 070,0.01135850,0.00635977,0.00004856,0.00004437,0.00028877,0.00060319, 0.00005903,0.00011376,-0.00011749,-0.00052251,-0.00056505,-0.00099480, 0.00002924,0.00036898,-0.00061363,-0.08419712,-0.08497640,-0.02152968, 0.08874798,0.09227541,-0.00242527,0.00391463,-0.00371486,0.00027877,0. 00088561,0.00033040,0.00069823,-0.00082866,-0.00042443,-0.02813551,-0. 01252777,-0.01058962,-0.00042994,-0.00090376,-0.00158698,-0.00004281,- 0.00007780,0.00007033,-0.00017875,-0.00014907,-0.00007919,0.00091927,0 .00016693,0.00074338,-0.05098003,-0.02204736,-0.06062553,0.05937920,0. 02209916,0.06922149,0.00070334,0.00070886,-0.00118316,0.00042756,0.000 23008,0.00031049,-0.00051926,-0.00058593,-0.00048427,0.00632630,-0.004 09606,-0.00915469,-0.00044130,0.00010759,0.00055679,0.00003950,-0.0000 1540,-0.00001559,0.00008904,-0.00003834,-0.00003746,0.00036314,-0.0002 1546,0.00066675,-0.15228950,0.05198737,0.11166532,-0.02116644,0.009252 77,0.02232641,0.16266156,-0.00099106,-0.00137831,0.00039148,-0.0010952 4,0.00090998,-0.00020836,0.00195701,-0.00323430,0.00227815,-0.00605950 ,0.00510195,0.00899974,0.00032620,-0.00008831,-0.00044420,-0.00010118, 0.00005197,-0.00003567,0.00029075,-0.00019693,-0.00159105,0.00001520,0 .00012159,-0.00066901,0.04971319,-0.07029181,-0.05562960,-0.00722387,0 .00381875,0.00847809,-0.05500884,0.08345513,0.00220901,0.00447856,0.00 126697,0.00116983,-0.00264441,0.00111764,-0.00199468,0.00032101,-0.000 26841,0.01216071,-0.00736506,-0.02765003,-0.00083684,0.00018550,0.0007 5580,0.00013327,-0.00000560,-0.00015366,0.00020511,0.00005294,-0.00009 606,-0.00017539,0.00043601,0.00061153,0.11504945,-0.06021489,-0.169258 92,-0.00419784,0.00297647,0.00639171,-0.12319392,0.05881835,0.18649568 ,-0.00634217,-0.00802600,-0.00045557,-0.01192651,0.00020437,-0.0263303 2,-0.07034242,-0.00931881,-0.03550393,0.00667894,0.00976201,0.00461753 ,-0.00057710,-0.00026110,0.00061372,0.00181648,0.00318876,-0.00660998, 0.00222733,0.00122182,0.00168796,0.00079727,0.00056584,-0.00214645,-0. 07949386,0.00025610,-0.00472479,0.00359689,-0.02595642,-0.00019665,0.0 0032901,0.01876844,-0.00047326,0.57775528,-0.00464354,-0.00501722,-0.0 0199833,-0.00224541,0.01865069,0.00982012,-0.00311923,-0.10693950,-0.0 3488691,0.00532410,-0.01659656,0.01508941,-0.00006823,-0.00026320,-0.0 0080114,0.00400384,-0.00087261,0.00047373,-0.00812480,-0.00861254,-0.0 2882789,0.00234580,0.00071819,-0.00114468,-0.00029141,-0.16027585,-0.0 0535888,0.00195474,-0.01131276,0.00080073,-0.00242497,-0.01573970,0.00 085589,-0.02451470,0.46050717,0.00100707,-0.00211274,0.00173599,-0.008 19546,-0.00517751,-0.01847039,-0.04768603,-0.04207998,-0.16451499,0.00 052765,0.02850676,0.00422782,0.00073878,-0.00035492,-0.00027809,-0.000 98389,0.00069083,0.00180105,0.00064424,0.00144588,-0.00008053,-0.00108 752,0.00159239,-0.00536189,-0.00471777,0.00536590,-0.07512715,0.002061 57,-0.00662857,-0.00066659,-0.00098956,-0.02081137,0.00120580,-0.00740 901,-0.03852689,0.50057110,0.00042691,-0.00023240,0.00031010,0.0007038 8,-0.00070652,-0.00118585,0.00632787,0.00409164,-0.00914494,-0.0005187 8,0.00058417,-0.00048363,0.00003935,0.00001543,-0.00001541,-0.00044076 ,-0.00010759,0.00055665,0.00036275,0.00021542,0.00066668,0.00008876,0. 00003821,-0.00003668,0.00032421,0.00241728,-0.00098187,0.00076592,-0.0 0052930,-0.00006600,0.00233676,0.00022729,-0.00063216,-0.15240827,-0.0 5197130,0.11169159,0.16278869,0.00109572,0.00090922,0.00020803,0.00099 079,-0.00137661,-0.00039087,0.00606163,0.00509830,-0.00899639,-0.00195 662,-0.00322984,-0.00227638,0.00010113,0.00005193,0.00003567,-0.000326 04,-0.00008840,0.00044411,-0.00001561,0.00012105,0.00066907,-0.0002908 9,-0.00019666,0.00158990,-0.01878707,-0.01573365,0.02080226,-0.0000130 0,-0.00404026,0.00057096,-0.00022822,0.00140431,0.00086355,-0.04969526 ,-0.07025025,0.05556750,0.05499776,0.08341064,0.00116994,0.00264374,0. 00111760,0.00220795,-0.00447767,0.00126734,0.01217357,0.00735841,-0.02 765088,-0.00199398,-0.00032021,-0.00026879,0.00013324,0.00000560,-0.00 015370,-0.00083651,-0.00018569,0.00075596,-0.00017530,-0.00043582,0.00 061091,0.00020499,-0.00005280,-0.00009617,-0.00047298,-0.00085523,0.00 120319,-0.00049132,-0.00049234,-0.00000643,-0.00063248,-0.00086394,0.0 0227176,0.11507860,0.06015169,-0.16918049,-0.12322262,-0.05874681,0.18 641305,0.00016625,-0.00058410,0.00039291,-0.00035850,-0.00223882,-0.00 106145,-0.00731622,0.00285435,-0.00348360,0.00030664,-0.00061558,0.000 11132,-0.00002804,0.00008100,0.00002255,0.00017782,0.00040201,-0.00064 834,0.00041344,-0.00026148,-0.00035300,-0.00011828,-0.00007216,0.00024 060,0.00360446,-0.00196085,0.00206538,0.00198789,-0.00001010,0.0001978 5,0.00076490,0.00001236,-0.00049108,-0.26139852,0.08509618,-0.05505249 ,-0.02117281,0.00723568,-0.00420999,0.28520566,-0.00071445,-0.00115051 ,-0.00016244,-0.00069458,0.00102135,-0.00327887,-0.01135676,0.00636134 ,-0.00005473,0.00068123,-0.00326628,-0.00191201,-0.00005899,0.00011378 ,0.00011755,-0.00004472,0.00028873,-0.00060301,-0.00002988,0.00036938, 0.00061368,0.00052283,-0.00056536,0.00099578,0.02594846,-0.01132184,0. 00664277,0.00000976,0.00186017,0.00022377,0.00052771,-0.00403631,0.000 49152,0.08424807,-0.08502665,0.02158026,-0.00924137,0.00381866,-0.0029 7823,-0.08880172,0.09233257,0.00027847,-0.00088548,0.00033017,-0.00242 474,-0.00391535,-0.00371572,-0.02812924,0.01253834,-0.01059631,0.00069 847,0.00082848,-0.00042458,-0.00004281,0.00007782,0.00007038,-0.000430 52,0.00090406,-0.00158653,0.00091904,-0.00016707,0.00074395,-0.0001787 0,0.00014898,-0.00007920,-0.00019778,-0.00079787,-0.00066512,0.0001981 7,-0.00022448,0.00125098,-0.00006620,-0.00056976,-0.00000758,-0.051049 42,0.02209359,-0.06067045,0.02231403,-0.00848392,0.00639917,0.05945635 ,-0.02215287,0.06926125,0.00217128,-0.00108400,0.00214474,-0.00617341, -0.00326285,0.00150923,-0.00189761,0.00231777,-0.00291512,-0.00988291, -0.00233879,-0.00188180,-0.00018016,0.00025334,-0.00031585,0.00034392, -0.00010415,-0.00007921,0.00012284,-0.00014044,0.00014416,0.00006893,0 .00094213,0.00024917,-0.00222403,-0.00070694,-0.00376131,0.00102020,0. 00070939,0.00013668,0.00112056,0.00034713,0.00015558,-0.00098596,-0.00 015842,-0.00038236,0.00029866,-0.00009984,0.00052118,0.00054957,-0.000 66467,0.00062147,0.29133962,-0.00183337,-0.00251061,-0.00203617,-0.001 15735,0.00297746,-0.00158629,0.00477663,-0.00009139,-0.00103803,0.0052 1326,0.00129301,-0.00105641,-0.00041658,0.00005798,0.00018874,-0.00037 473,0.00000131,0.00024145,-0.00010999,0.00027157,0.00031238,-0.0011829 9,0.00075559,0.00062456,-0.00090825,0.00002163,-0.00012225,0.00034575, -0.00034473,0.00138148,0.00042430,0.00000568,0.00038231,0.00008661,-0. 00059359,0.00054972,-0.00019937,0.00040006,0.00033205,-0.00001733,0.00 015505,-0.00029016,0.02635249,0.35031194,0.00096134,-0.00198435,0.0004 3622,-0.00384330,0.00174274,-0.00144681,0.00473080,0.00110243,-0.00172 790,0.00351429,0.00041949,-0.00183310,-0.00012932,0.00005894,0.0000352 4,0.00000683,-0.00008208,0.00017886,-0.00004675,0.00013983,0.00035507, -0.00040865,0.00039256,0.00050254,-0.00207216,-0.00051894,-0.00107449, 0.00148023,0.00100048,0.00160605,0.00096479,-0.00037837,0.00168846,-0. 00140553,-0.00009500,0.00028261,0.00010060,0.00029460,0.00055687,0.000 46178,-0.00062027,0.00030747,0.17856256,-0.01666542,0.21041049,-0.0000 3256,-0.00034530,0.00001936,-0.00003285,0.00034521,0.00001939,-0.00089 934,-0.00030644,-0.00025474,-0.00089918,0.00030628,-0.00025489,0.00007 340,-0.00009074,0.00010123,0.00007344,0.00009069,0.00010126,0.00014095 ,0.00009205,-0.00017635,0.00014110,-0.00009220,-0.00017636,0.00005380, 0.00027365,0.00026639,-0.00138695,0.00010840,0.00124895,0.00012953,-0. 00003448,-0.00023692,0.00005334,-0.00027315,0.00026661,0.00012954,0.00 003437,-0.00023691,-0.00138488,-0.00010720,0.00124774,-0.10544297,0.01 469768,-0.02827232,0.64605034,0.00380237,-0.00139624,0.00018072,-0.003 80420,-0.00139312,-0.00018230,0.00113287,0.00019144,-0.00149192,-0.001 12889,0.00019184,0.00149236,-0.00016535,-0.00003248,-0.00010295,0.0001 6513,-0.00003254,0.00010307,-0.00026075,-0.00021385,-0.00008745,0.0002 6015,-0.00021357,0.00008776,0.00023276,0.00082574,0.00000402,0.0009440 3,-0.00027958,-0.00189363,-0.00024220,-0.00036611,-0.00001395,-0.00023 374,0.00082580,-0.00000390,0.00024203,-0.00036638,0.00001399,-0.000942 12,-0.00027944,0.00189240,0.02333627,-0.13638900,0.03900078,-0.0000284 7,0.36026313,0.00142201,0.00126541,-0.00014140,0.00142268,-0.00126513, -0.00014176,-0.00146741,-0.00030800,0.00173174,-0.00146773,0.00030763, 0.00173058,-0.00005431,-0.00014970,-0.00005442,-0.00005428,0.00014970, -0.00005443,0.00000918,-0.00004342,-0.00046704,0.00000940,0.00004333,- 0.00046716,0.00243561,0.00051425,0.00084178,0.00007065,-0.00205319,0.0 0013395,-0.00075651,0.00003341,-0.00057602,0.00243469,-0.00051487,0.00 084274,-0.00075665,-0.00003322,-0.00057624,0.00007071,0.00205255,0.000 13276,-0.03226053,0.02269234,-0.10115165,-0.00565330,0.00000807,0.6156 8091,-0.00059982,-0.00048953,-0.00000575,-0.00059984,0.00048959,-0.000 00567,0.00068297,0.00023167,-0.00045413,0.00068296,-0.00023160,-0.0004 5403,-0.00004578,0.00001953,-0.00002465,-0.00004578,-0.00001952,-0.000 02466,-0.00000058,-0.00004337,0.00003638,-0.00000063,0.00004339,0.0000 3638,-0.00002484,0.00001132,0.00007906,0.00006441,-0.00001232,-0.00013 286,-0.00008915,-0.00002767,0.00011501,-0.00002492,-0.00001129,0.00007 895,-0.00008914,0.00002770,0.00011496,0.00006444,0.00001234,-0.0001327 9,-0.00985467,0.01163188,-0.00659497,-0.28967982,0.00002925,0.06155656 ,0.31627885,-0.00049319,0.00020292,-0.00011661,0.00049351,0.00020256,0 .00011677,-0.00050144,-0.00002791,-0.00008367,0.00050087,-0.00002802,0 .00008384,0.00000782,-0.00000720,0.00003034,-0.00000779,-0.00000718,-0 .00003036,0.00004016,0.00000993,-0.00001274,-0.00004008,0.00000987,0.0 0001267,-0.00011067,0.00003406,0.00010118,-0.00002300,0.00000243,0.000 10215,-0.00000903,0.00001529,0.00000753,0.00011070,0.00003407,-0.00010 116,0.00000904,0.00001529,-0.00000755,0.00002292,0.00000245,-0.0001020 7,0.03414871,-0.00349686,0.00693397,0.00002916,-0.05090402,-0.00000766 ,-0.00003083,0.05898489,-0.00050197,-0.00060107,-0.00001717,-0.0005020 0,0.00060105,-0.00001709,0.00054877,0.00000894,-0.00030539,0.00054881, -0.00000886,-0.00030507,0.00001542,0.00001391,0.00003333,0.00001541,-0 .00001391,0.00003332,-0.00000560,0.00001152,0.00009086,-0.00000563,-0. 00001153,0.00009088,-0.00048680,-0.00012155,-0.00023968,0.00018476,0.0 0045515,0.00003030,0.00025372,0.00001385,0.00010065,-0.00048648,0.0001 2146,-0.00023976,0.00025364,-0.00001390,0.00010072,0.00018431,-0.00045 506,0.00003057,-0.02065766,0.00483823,0.00635894,0.06859916,-0.0000085 9,-0.07672204,-0.05579590,0.00000693,0.07268052,0.00015367,0.00038514, 0.00033604,0.00015361,-0.00038515,0.00033592,-0.00012082,-0.00006662,- 0.00051331,-0.00012085,0.00006664,-0.00051371,0.00000663,0.00000961,0. 00003262,0.00000665,-0.00000961,0.00003261,0.00004180,0.00005917,0.000 01736,0.00004178,-0.00005915,0.00001739,-0.00047244,-0.00009054,0.0001 9742,-0.00040063,0.00053978,0.00009118,-0.00000039,-0.00008863,0.00011 782,-0.00047261,0.00009086,0.00019686,-0.00000031,0.00008868,0.0001178 4,-0.00039994,-0.00053962,0.00009131,0.00498456,0.00599771,-0.02260454 ,-0.07328761,0.00000345,0.05874578,-0.00495377,0.00000155,0.03178975,0 .06940689,-0.00052904,0.00015561,-0.00020678,0.00052926,0.00015530,0.0 0020687,-0.00004333,-0.00020937,-0.00004299,0.00004298,-0.00020949,0.0 0004324,0.00003494,-0.00000836,-0.00002432,-0.00003491,-0.00000835,0.0 0002428,0.00001244,0.00002593,-0.00001008,-0.00001240,0.00002591,0.000 01003,0.00053386,0.00023006,0.00004279,0.00021251,-0.00036335,0.000045 48,-0.00007583,-0.00000688,-0.00012426,-0.00053374,0.00023019,-0.00004 321,0.00007583,-0.00000700,0.00012432,-0.00021207,-0.00036309,-0.00004 507,0.01060654,-0.00882791,0.03432400,0.00000312,-0.04508253,-0.000007 92,0.00000144,0.00692130,-0.00000386,-0.00000099,0.06224416,-0.0004840 8,-0.00078882,-0.00021428,-0.00048420,0.00078875,-0.00021417,0.0008680 2,0.00010580,-0.00008385,0.00086794,-0.00010571,-0.00008336,0.00004379 ,0.00002676,0.00003828,0.00004379,-0.00002675,0.00003827,-0.00004747,0 .00000673,0.00016336,-0.00004750,-0.00000672,0.00016338,-0.00080399,-0 .00015100,-0.00046808,0.00039842,0.00066127,0.00008516,0.00046292,0.00 004823,0.00021776,-0.00080353,0.00015084,-0.00046818,0.00046282,-0.000 04836,0.00021791,0.00039791,-0.00066092,0.00008502,-0.00726316,0.01405 688,-0.01148739,0.05069682,-0.00000711,-0.28826908,0.00374102,-0.00000 050,-0.00615715,-0.04505839,0.00000738,0.31731768,-0.00616905,0.003267 99,0.00151132,0.00217261,0.00107689,0.00214874,-0.00989557,0.00234352, -0.00188612,-0.00190392,-0.00231710,-0.00291329,0.00034440,0.00010408, -0.00007962,-0.00017975,-0.00025320,-0.00031627,0.00007065,-0.00094167 ,0.00024797,0.00012302,0.00014041,0.00014397,-0.00098549,0.00015892,-0 .00038305,0.00055006,0.00066443,0.00062097,0.00029885,0.00009991,0.000 52106,-0.00221795,0.00070756,-0.00376041,0.00111969,-0.00034728,0.0001 5558,0.00101854,-0.00070929,0.00013722,0.02305197,-0.01478130,0.014209 47,-0.10545568,-0.02335171,-0.03226945,-0.00986614,-0.03414763,-0.0206 5856,0.00498091,-0.01060986,-0.00726651,0.29133263,0.00115851,0.002976 64,0.00158578,0.00183338,-0.00251083,0.00203626,-0.00521236,0.00129271 ,0.00105650,-0.00477510,-0.00009027,0.00103821,0.00037461,0.00000131,- 0.00024137,0.00041680,0.00005798,-0.00018874,0.00118345,0.00075614,-0. 00062462,0.00010992,0.00027140,-0.00031228,-0.00008647,-0.00059353,-0. 00054991,0.00001730,0.00015484,0.00029000,0.00019932,0.00039979,-0.000 33227,0.00090862,0.00002097,0.00012319,-0.00042419,0.00000589,-0.00038 230,-0.00034589,-0.00034384,-0.00138121,0.01476272,-0.05885351,0.01053 786,-0.01471192,-0.13639019,-0.02268923,-0.01163101,-0.00348627,-0.004 83315,-0.00600135,-0.00882455,-0.01405615,-0.02632720,0.35033061,-0.00 384159,-0.00174216,-0.00144591,0.00096081,0.00198374,0.00043590,0.0035 1586,-0.00041852,-0.00183021,0.00472894,-0.00110270,-0.00172706,0.0000 0679,0.00008204,0.00017881,-0.00012924,-0.00005884,0.00003525,-0.00040 853,-0.00039264,0.00050208,-0.00004648,-0.00013981,0.00035481,-0.00140 648,0.00009542,0.00028406,0.00046163,0.00062015,0.00030664,0.00010031, -0.00029430,0.00055710,-0.00207352,0.00051949,-0.00107415,0.00096413,0 .00037822,0.00168854,0.00147869,-0.00100075,0.00160628,0.01420620,-0.0 1053991,0.00767140,-0.02828617,-0.03899972,-0.10115476,-0.00659699,-0. 00693256,0.00635971,-0.02261382,-0.03431974,-0.01148714,0.17857235,0.0 1662815,0.21041109,-0.00743580,-0.02865650,-0.00957454,-0.03275791,0.0 3206692,-0.01223066,0.05387141,0.00711340,-0.00760027,0.02558787,0.005 48710,0.00159268,-0.00120381,-0.00047228,0.00079480,-0.00145589,0.0004 4259,0.00151383,-0.00082466,0.00082677,0.00069174,-0.00136625,-0.00026 798,0.00095657,-0.00254674,-0.00025127,0.00145775,-0.00041731,-0.00046 478,-0.00052560,-0.00010019,-0.00027618,0.00050227,-0.00515293,-0.0018 9613,0.01219453,-0.00105741,0.00081669,-0.00026060,-0.00185268,0.00064 126,-0.00333807,-0.03845898,-0.02416330,-0.03677428,-0.03263782,-0.048 89052,-0.02237057,-0.00056740,0.00162371,-0.00126004,0.00085115,0.0074 9978,0.00256615,-0.13856818,0.04258962,-0.08097322,0.27897666,-0.01830 066,-0.04380651,-0.01882945,-0.02498320,0.04199263,-0.02131523,0.07077 992,-0.01098926,-0.00962601,0.06362122,-0.00390375,-0.00594996,-0.0026 9092,-0.00020322,0.00181086,-0.00261820,0.00020425,0.00197757,-0.00763 873,-0.00152790,0.00570804,-0.00182919,0.00009485,0.00183729,-0.007444 88,0.00041306,0.00413059,-0.00003736,0.00048653,-0.00049832,-0.0000179 1,-0.00104517,0.00305104,-0.00797577,0.00040443,0.00446342,0.00042894, 0.00101543,0.00192008,0.00021389,-0.00036624,-0.00002846,-0.02289833,- 0.04299781,-0.02890625,-0.02024474,0.00865579,-0.01343396,-0.00077859, -0.00420394,-0.00131742,-0.00130777,-0.00379359,-0.00232745,0.07592002 ,-0.10977619,0.03224828,-0.01606957,0.67745584,0.00409371,0.01701613,0 .00850396,0.01135903,-0.01628636,0.00612378,-0.03589885,-0.00686624,-0 .00455150,-0.01791537,-0.00382899,0.00012763,0.00096090,-0.00001700,-0 .00059724,0.00074560,-0.00035141,-0.00097135,0.00069899,-0.00027875,-0 .00078831,0.00122978,-0.00041480,-0.00115544,0.00354605,0.00031524,-0. 00108561,-0.00047601,-0.00061579,0.00010110,-0.00027188,0.00061191,-0. 00095895,0.01281078,0.00241634,-0.01402490,-0.00058626,-0.00185962,-0. 00378949,0.00087314,0.00066640,-0.00230909,-0.02453637,-0.01416279,-0. 00324748,-0.02975626,-0.02305419,-0.02468991,0.00208036,0.00390588,-0. 00099113,-0.00003574,-0.00140383,0.00076861,-0.09585921,0.00728728,-0. 10027119,0.23714832,0.19401729,0.43845248,0.00208203,0.00515882,0.0009 8347,0.00272027,-0.00626216,0.00525860,-0.01381257,0.00235590,0.007009 06,-0.00627978,0.00045983,0.00027133,0.00022593,0.00012711,-0.00015449 ,0.00006025,-0.00006509,-0.00046287,0.00065057,-0.00032047,-0.00025838 ,0.00011901,0.00003934,-0.00013616,0.00058931,-0.00025407,-0.00059986, 0.00006856,0.00006207,0.00009197,-0.00000545,0.00004268,-0.00022860,0. 00004307,-0.00028605,0.00000104,0.00008038,0.00007695,0.00038228,0.000 11879,-0.00003129,0.00046196,0.00373022,0.00096042,-0.00068825,-0.0015 4205,0.00482921,-0.00434978,-0.00038195,-0.00096160,-0.00038683,-0.000 62394,-0.00122145,-0.00042892,-0.01510661,-0.01723564,-0.02116682,-0.0 4297794,-0.02834296,-0.06771576,0.06753836,0.00039324,0.00215500,0.000 58801,0.00192208,-0.00177688,0.00145471,-0.00487586,0.00197482,0.00269 059,-0.00238872,-0.00061042,0.00011739,0.00018288,-0.00002547,-0.00007 174,0.00012359,0.00010953,-0.00016394,0.00021463,0.00003629,0.00001663 ,0.00022265,-0.00005541,-0.00018730,0.00013236,-0.00010092,-0.00005205 ,0.00000093,-0.00005369,0.00002800,-0.00000700,0.00004572,-0.00009549, -0.00011909,-0.00020176,0.00003049,0.00004404,0.00003772,0.00020403,0. 00010778,-0.00003706,0.00008901,0.00002146,-0.00332690,-0.00162521,0.0 0220499,-0.00312916,0.00217390,-0.00013646,-0.00003463,0.00005348,0.00 018887,0.00075422,0.00025982,0.00643578,0.01093391,0.01284848,-0.04346 909,-0.17094429,-0.15457826,0.04885579,0.17185404,-0.00134844,-0.00527 355,-0.00144704,-0.00402325,0.00509036,-0.00096075,0.01012029,-0.00090 854,-0.00423527,0.00514625,0.00053216,0.00005597,-0.00025694,0.0000178 1,0.00013559,0.00002578,0.00011419,0.00015694,-0.00006258,0.00062943,0 .00005462,-0.00015341,0.00001865,0.00017345,-0.00066051,0.00015617,0.0 0037354,-0.00006180,0.00005160,-0.00002793,0.00004674,-0.00004434,0.00 022090,-0.00045785,0.00013236,0.00020034,0.00001694,-0.00000681,-0.000 14334,-0.00011618,-0.00006924,-0.00023535,-0.00109575,0.00186174,0.002 29676,0.00024415,0.00269074,-0.00096961,0.00015230,0.00039306,0.000037 89,-0.00037249,-0.00079039,-0.00046583,-0.00724595,-0.00729889,-0.0104 4853,-0.08339226,-0.16147801,-0.21320312,0.08017039,0.15521659,0.22269 311,-0.03274484,-0.03204637,-0.01222410,-0.00742625,0.02864205,-0.0095 6619,0.02556756,-0.00549376,0.00159458,0.05383483,-0.00712403,-0.00759 400,-0.00145464,-0.00044258,0.00151270,-0.00120345,0.00047210,0.000794 54,-0.00136682,0.00026783,0.00095662,-0.00081930,-0.00082781,0.0006877 2,-0.00514793,0.00189714,0.01219764,-0.00185529,-0.00064119,-0.0033384 5,-0.00105869,-0.00081665,-0.00026032,-0.00254375,0.00025167,0.0014552 2,-0.00010045,0.00027536,0.00050116,-0.00041707,0.00046500,-0.00052607 ,-0.13859737,-0.04258401,-0.08098380,-0.03261996,0.04889999,-0.0223669 6,-0.00056771,-0.00162464,-0.00125935,0.00084926,-0.00750073,0.0025671 4,-0.03844488,0.02415897,-0.03676498,-0.05384409,-0.05632038,-0.003359 72,0.00393389,-0.00950296,0.00223782,0.27899262,0.02498835,0.04199486, 0.02131638,0.01830144,-0.04381553,0.01883114,-0.06364223,-0.00389693,0 .00595296,-0.07077680,-0.01097491,0.00962341,0.00261768,0.00020438,-0. 00197725,0.00269181,-0.00020332,-0.00181154,0.00183129,0.00009511,-0.0 0183850,0.00763318,-0.00152635,-0.00570506,0.00797864,0.00040276,-0.00 447026,-0.00021310,-0.00036484,0.00002868,-0.00042872,0.00101597,-0.00 192080,0.00744575,0.00041164,-0.00412817,0.00001800,-0.00104516,-0.003 05084,0.00003707,0.00048679,0.00049916,-0.07590992,-0.10975076,-0.0322 2862,0.02025484,0.00864191,0.01343883,0.00077754,-0.00420419,0.0013177 7,0.00130655,-0.00379219,0.00232665,0.02288951,-0.04300651,0.02891239, 0.05626969,-0.32941194,-0.02244085,-0.00853944,-0.00775092,0.00989173, 0.01614804,0.67745985,0.01135446,0.01627774,0.00611985,0.00409152,-0.0 1701104,0.00850226,-0.01791096,0.00383133,0.00012785,-0.03587798,0.006 87018,-0.00454655,0.00074519,0.00035130,-0.00097069,0.00096062,0.00001 701,-0.00059705,0.00123029,0.00041503,-0.00115558,0.00069582,0.0002793 2,-0.00078667,0.01280288,-0.00241915,-0.01402802,0.00087565,-0.0006664 6,-0.00231426,-0.00058544,0.00186002,-0.00378894,0.00354346,-0.0003150 7,-0.00108313,-0.00027176,-0.00061192,-0.00095839,-0.00047551,0.000615 67,0.00009999,-0.09585872,-0.00726561,-0.10026992,-0.02974982,0.023062 32,-0.02468941,0.00207911,-0.00390634,-0.00099113,-0.00003556,0.001403 59,0.00076878,-0.02453400,0.01416859,-0.00324954,-0.00335383,0.0224374 1,-0.08797168,0.00085965,-0.01992372,0.00652906,0.23710013,-0.19406348 ,0.43844387,0.00272037,0.00626164,0.00525759,0.00208142,-0.00515887,0. 00098270,-0.00628018,-0.00045888,0.00027146,-0.01380929,-0.00235228,0. 00700476,0.00006015,0.00006520,-0.00046263,0.00022597,-0.00012713,-0.0 0015452,0.00011918,-0.00003931,-0.00013625,0.00065001,0.00032060,-0.00 025820,0.00004435,0.00028593,0.00000026,0.00011890,0.00003127,0.000462 40,0.00008033,-0.00007685,0.00038191,0.00058937,0.00025390,-0.00059961 ,-0.00000543,-0.00004263,-0.00022859,0.00006852,-0.00006212,0.00009213 ,-0.01510425,0.01724184,-0.02116882,-0.00154378,-0.00482958,-0.0043497 9,-0.00038172,0.00096177,-0.00038693,-0.00062362,0.00122164,-0.0004289 8,0.00372991,-0.00096210,-0.00068788,0.00393885,0.00853518,0.00086475, -0.00123037,-0.00055188,0.00108673,-0.04296565,0.02832082,-0.06768516, 0.06751698,-0.00192246,-0.00177835,-0.00145609,-0.00039350,0.00215614, -0.00058802,0.00239022,-0.00061057,-0.00011736,0.00487896,0.00197433,- 0.00269098,-0.00012356,0.00010944,0.00016403,-0.00018297,-0.00002543,0 .00007178,-0.00022271,-0.00005539,0.00018730,-0.00021486,0.00003593,-0 .00001628,0.00011871,-0.00020175,-0.00003015,-0.00010799,-0.00003710,- 0.00008931,-0.00004409,0.00003770,-0.00020396,-0.00013245,-0.00010096, 0.00005208,0.00000697,0.00004570,0.00009555,-0.00000103,-0.00005365,-0 .00002808,-0.00642958,0.01093182,-0.01284317,-0.00220583,-0.00312743,- 0.00217310,0.00013656,-0.00003483,-0.00005337,-0.00018857,0.00075398,- 0.00025961,-0.00002278,-0.00332651,0.00162530,0.00950008,-0.00775299,0 .01992240,0.00055213,0.00014625,-0.00092681,0.04344696,-0.17096971,0.1 5459326,-0.04883819,0.17188339,-0.00402275,-0.00508879,-0.00096084,-0. 00134749,0.00527306,-0.00144642,0.00514645,-0.00053281,0.00005578,0.01 011711,0.00090582,-0.00423262,0.00002572,-0.00011417,0.00015691,-0.000 25699,-0.00001780,0.00013560,-0.00015361,-0.00001869,0.00017355,-0.000 06218,-0.00062949,0.00005438,-0.00045840,-0.00013227,0.00020093,-0.000 11639,0.00006924,-0.00023568,0.00001692,0.00000674,-0.00014320,-0.0006 6044,-0.00015599,0.00037325,0.00004664,0.00004434,0.00022089,-0.000061 85,-0.00005155,-0.00002806,-0.00724313,0.00730115,-0.01044826,0.000242 99,-0.00269055,-0.00096956,0.00015229,-0.00039313,0.00003792,-0.000372 34,0.00079048,-0.00046570,-0.00109621,-0.00186170,0.00229682,0.0022353 0,-0.00989135,0.00652883,0.00108697,0.00092659,-0.00079139,-0.08336133 ,0.16149626,-0.21319071,0.08014268,-0.15523542,0.22267757||-0.00000383 ,-0.00000188,-0.00000515,0.00000405,-0.00000039,0.00000192,-0.00000480 ,0.00000051,-0.00000115,0.00000313,0.00000380,0.00000151,-0.00000072,0 .00000006,0.00000065,-0.00000051,-0.00000030,0.00000022,0.00000145,0.0 0000017,0.00000127,-0.00000146,0.00000033,0.00000155,-0.00000046,-0.00 000116,0.00000147,-0.00000008,-0.00000077,-0.00000267,0.00000144,-0.00 000049,0.00000035,0.00000044,-0.00000003,-0.00000392,-0.00000148,0.000 00025,-0.00000133,0.00000089,0.00000092,0.00000238,-0.00000092,-0.0000 0448,-0.00000179,-0.00000374,-0.00000149,-0.00000079,0.00000032,-0.000 00057,0.00000020,-0.00000035,-0.00000056,0.00000124,-0.00000174,0.0000 0303,0.00000257,0.00000880,0.00000267,-0.00000073,0.00000061,0.0000007 6,0.00000070,-0.00000248,-0.00000113,0.00000242,0.00000144,0.00000075, -0.00000093|||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 9 minutes 29.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 14:57:28 2017.