Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6536. 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 21-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp16 15_ex2_exo_transitionstateBY3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -3.18885 1.06811 0. C -3.57991 0.48329 -1.33319 C -3.57985 3.19293 -1.3342 C -3.18876 2.60908 -0.00057 H -3.90759 0.69669 0.76017 H -2.1975 0.6783 0.30698 H -3.90732 2.98118 0.75943 H -2.1973 2.999 0.30597 C -4.50924 1.13469 -2.13696 H -5.10396 0.58935 -2.86283 C -4.50919 2.54102 -2.13743 H -5.10394 3.08588 -2.86364 H -3.42062 4.26679 -1.42735 H -3.42042 -0.59056 -1.42573 C -1.85754 2.53853 -2.43093 H -2.11741 3.25462 -3.1872 C -1.85751 1.13763 -2.43093 H -2.11801 0.42147 -3.18689 O -0.78847 3.00308 -1.6333 O -0.78836 0.67302 -1.63358 C -0.12434 1.83803 -1.07569 H 0.91756 1.83809 -1.42275 H -0.26715 1.8379 0.01255 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H6 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H8 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1101 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1086 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.1447 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5075 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3906 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1442 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(6,23) 2.271 calculate D2E/DX2 analytically ! ! R15 R(8,23) 2.2715 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.4063 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4123 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8083 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.9294 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.9058 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.5645 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.5899 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7656 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.1854 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.8034 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 97.2369 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 120.6888 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 95.6202 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 98.0281 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 120.1864 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 114.7992 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 97.2338 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 120.6839 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 95.6409 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 98.0296 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8063 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.5664 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.5898 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.9336 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.9026 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.765 calculate D2E/DX2 analytically ! ! A25 A(1,6,23) 123.001 calculate D2E/DX2 analytically ! ! A26 A(4,8,23) 122.9859 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 121.1549 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 117.9418 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 120.1492 calculate D2E/DX2 analytically ! ! A30 A(3,11,9) 117.9445 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 121.1541 calculate D2E/DX2 analytically ! ! A32 A(9,11,12) 120.1475 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 87.8397 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.7714 calculate D2E/DX2 analytically ! ! A35 A(3,15,19) 102.6359 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8434 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 111.2048 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 109.2015 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 107.7626 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 87.8226 calculate D2E/DX2 analytically ! ! A41 A(2,17,20) 102.6274 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.85 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 109.2068 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 111.2124 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 107.4029 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 107.4024 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6737 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2072 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7396 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2047 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.74 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8994 calculate D2E/DX2 analytically ! ! A53 A(6,23,8) 61.4451 calculate D2E/DX2 analytically ! ! A54 A(6,23,21) 103.8393 calculate D2E/DX2 analytically ! ! A55 A(8,23,21) 103.8026 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -33.6259 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.5575 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 67.2141 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 87.5644 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -69.2522 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -171.5956 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -157.5455 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 45.6379 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -56.7054 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0036 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.2655 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -123.5322 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.2529 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.009 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2113 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.5453 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.1929 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0094 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,23) 98.6425 calculate D2E/DX2 analytically ! ! D20 D(4,1,6,23) -26.5587 calculate D2E/DX2 analytically ! ! D21 D(5,1,6,23) -145.0981 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -154.64 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 35.2954 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,10) 0.8055 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,11) -169.2591 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,10) 103.608 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,11) -66.4566 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -63.1712 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 163.2852 calculate D2E/DX2 analytically ! ! D30 D(1,2,17,20) 52.0286 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,15) 58.2806 calculate D2E/DX2 analytically ! ! D32 D(9,2,17,18) -75.263 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,20) 173.4804 calculate D2E/DX2 analytically ! ! D34 D(14,2,17,15) -179.5926 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,18) 46.8638 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,20) -64.3928 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 33.6219 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -87.5724 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 157.5374 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -169.5835 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 69.2222 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -45.668 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -67.241 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) 171.5647 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 56.6745 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -35.2978 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 154.636 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,9) 169.2797 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,12) -0.7865 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,9) 66.4635 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,12) -103.6027 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -163.2405 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 63.2138 calculate D2E/DX2 analytically ! ! D54 D(4,3,15,19) -51.9874 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,16) 75.303 calculate D2E/DX2 analytically ! ! D56 D(11,3,15,17) -58.2427 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,19) -173.444 calculate D2E/DX2 analytically ! ! D58 D(13,3,15,16) -46.8238 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,17) 179.6305 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,19) 64.4293 calculate D2E/DX2 analytically ! ! D61 D(1,4,8,23) 26.5325 calculate D2E/DX2 analytically ! ! D62 D(3,4,8,23) -98.6638 calculate D2E/DX2 analytically ! ! D63 D(7,4,8,23) 145.0738 calculate D2E/DX2 analytically ! ! D64 D(1,6,23,8) 29.128 calculate D2E/DX2 analytically ! ! D65 D(1,6,23,21) -69.2483 calculate D2E/DX2 analytically ! ! D66 D(4,8,23,6) -29.1153 calculate D2E/DX2 analytically ! ! D67 D(4,8,23,21) 69.3222 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) 0.0027 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 170.1728 calculate D2E/DX2 analytically ! ! D70 D(10,9,11,3) -170.1658 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,12) 0.0043 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) -0.0225 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) 103.4729 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,20) -110.7965 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -103.5478 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0524 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) 145.6782 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,2) 110.7632 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) -145.7414 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) -0.0108 calculate D2E/DX2 analytically ! ! D81 D(3,15,19,21) 112.1014 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) -155.2885 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) -2.0594 calculate D2E/DX2 analytically ! ! D84 D(2,17,20,21) -112.0723 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) 2.0765 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) 155.3379 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) 3.2684 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) 119.4892 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) -113.8454 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) -3.2749 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) -119.4973 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) 113.8387 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,6) 89.6166 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,8) 26.1301 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,6) -26.171 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,8) -89.6575 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,6) -148.2757 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,8) 148.2378 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 -3.188854 1.068111 0.000000 2 6 0 -3.579913 0.483293 -1.333189 3 6 0 -3.579847 3.192927 -1.334203 4 6 0 -3.188761 2.609078 -0.000565 5 1 0 -3.907592 0.696685 0.760167 6 1 0 -2.197502 0.678299 0.306982 7 1 0 -3.907320 2.981179 0.759426 8 1 0 -2.197303 2.998997 0.305971 9 6 0 -4.509235 1.134691 -2.136956 10 1 0 -5.103955 0.589346 -2.862825 11 6 0 -4.509188 2.541016 -2.137432 12 1 0 -5.103938 3.085883 -2.863639 13 1 0 -3.420622 4.266790 -1.427354 14 1 0 -3.420417 -0.590560 -1.425734 15 6 0 -1.857539 2.538530 -2.430927 16 1 0 -2.117413 3.254616 -3.187204 17 6 0 -1.857510 1.137634 -2.430934 18 1 0 -2.118014 0.421468 -3.186886 19 8 0 -0.788470 3.003081 -1.633297 20 8 0 -0.788360 0.673020 -1.633576 21 6 0 -0.124344 1.838025 -1.075687 22 1 0 0.917563 1.838090 -1.422752 23 1 0 -0.267153 1.837895 0.012550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507426 0.000000 3 C 2.539255 2.709634 0.000000 4 C 1.540967 2.539261 1.507454 0.000000 5 H 1.110133 2.129565 3.274909 2.180064 0.000000 6 H 1.108589 2.153891 3.305710 2.192051 1.769215 7 H 2.180080 3.275006 2.129638 1.110123 2.284494 8 H 2.192057 3.305635 2.153882 1.108598 2.903795 9 C 2.512851 1.390683 2.396771 2.912325 2.991178 10 H 3.477441 2.161883 3.382044 3.992470 3.816920 11 C 2.912275 2.396786 1.390626 2.512839 3.487055 12 H 3.992415 3.382071 2.161825 3.477418 4.502386 13 H 3.510357 3.788019 1.089592 2.199431 4.215215 14 H 2.199438 1.089570 3.787951 3.510335 2.583119 15 C 3.137505 2.897516 2.144151 2.771965 4.216419 16 H 4.010868 3.640949 2.361383 3.423328 5.032841 17 C 2.772499 2.144733 2.897153 3.137526 3.818429 18 H 3.423607 2.361602 3.640106 4.010583 4.342529 19 O 3.489070 3.772473 2.813767 2.929582 4.558185 20 O 2.930365 2.814071 3.772526 3.489552 3.931943 21 C 3.337827 3.720560 3.720630 3.337823 4.357291 22 H 4.413587 4.697956 4.697885 4.413495 5.417570 23 H 3.021434 3.823655 3.824107 3.021703 3.887684 6 7 8 9 10 6 H 0.000000 7 H 2.903694 0.000000 8 H 2.320698 1.769208 0.000000 9 C 3.394884 3.487241 3.845590 0.000000 10 H 4.301518 4.502611 4.929129 1.085347 0.000000 11 C 3.845617 2.991283 3.394816 1.406325 2.165400 12 H 4.929165 3.816996 4.301454 2.165385 2.496537 13 H 4.169078 2.582959 2.471482 3.390967 4.291594 14 H 2.471402 4.215367 4.168900 2.160521 2.508328 15 C 3.327489 3.817839 2.796083 3.014743 3.811177 16 H 4.342022 4.342168 3.503426 3.364211 4.016008 17 C 2.796921 4.216489 3.327278 2.667972 3.320626 18 H 3.504197 5.032605 4.341658 2.707209 3.008163 19 O 3.339860 3.931009 2.396996 4.193882 5.095220 20 O 2.398223 4.558724 3.340229 3.783047 4.488030 21 C 2.748585 4.357218 2.748453 4.565987 5.435953 22 H 3.747096 5.417384 3.746809 5.518604 6.316000 23 H 2.271035 3.887896 2.271505 4.807300 5.763793 11 12 13 14 15 11 C 0.000000 12 H 1.085350 0.000000 13 H 2.160436 2.508188 0.000000 14 H 3.390974 4.291625 4.857350 0.000000 15 C 2.667843 3.320533 2.537178 3.639259 0.000000 16 H 2.707736 3.008737 2.412451 4.425604 1.073438 17 C 3.014469 3.810801 3.638971 2.537668 1.400896 18 H 3.363265 4.014890 4.424844 2.412905 2.263023 19 O 3.783041 4.488191 2.927046 4.459202 1.412420 20 O 4.193786 5.095015 4.459430 2.927039 2.293260 21 C 4.566000 5.436017 4.109503 4.109094 2.308971 22 H 5.518559 6.315981 4.971766 4.971561 3.034506 23 H 4.807459 5.764063 4.232874 4.231918 2.998466 16 17 18 19 20 16 H 0.000000 17 C 2.262986 0.000000 18 H 2.833148 1.073415 0.000000 19 O 2.060094 2.293243 3.293334 0.000000 20 O 3.293141 1.412348 2.060104 2.330061 0.000000 21 C 3.230721 2.308919 3.230869 1.452359 1.452375 22 H 3.785620 3.034485 3.785989 2.076555 2.076538 23 H 3.958407 2.998369 3.958326 2.082845 2.082864 21 22 23 21 C 0.000000 22 H 1.098191 0.000000 23 H 1.097567 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703129 0.770027 1.434703 2 6 0 1.094188 1.354845 0.101514 3 6 0 1.094122 -1.354789 0.100500 4 6 0 0.703036 -0.770940 1.434138 5 1 0 1.421867 1.141453 2.194870 6 1 0 -0.288223 1.159839 1.741685 7 1 0 1.421595 -1.143041 2.194129 8 1 0 -0.288422 -1.160859 1.740674 9 6 0 2.023510 0.703447 -0.702253 10 1 0 2.618230 1.248792 -1.428122 11 6 0 2.023463 -0.702878 -0.702729 12 1 0 2.618213 -1.247745 -1.428936 13 1 0 0.934897 -2.428652 0.007349 14 1 0 0.934692 2.428698 0.008969 15 6 0 -0.628186 -0.700392 -0.996224 16 1 0 -0.368312 -1.416478 -1.752501 17 6 0 -0.628215 0.700504 -0.996231 18 1 0 -0.367711 1.416670 -1.752183 19 8 0 -1.697255 -1.164943 -0.198594 20 8 0 -1.697365 1.165118 -0.198873 21 6 0 -2.361381 0.000113 0.359016 22 1 0 -3.403288 0.000048 0.011951 23 1 0 -2.218572 0.000243 1.447253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000628 1.0978151 1.0231804 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 660.4927060844 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) = -500.481864481 A.U. after 15 cycles NFock= 15 Conv=0.35D-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= 1.19D-01 1.73D-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= 7.37D-03 2.83D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.05D-05 1.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-07 6.45D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-10 2.48D-06. 62 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.76D-13 5.65D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 393 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 -19.17043 -10.29325 -10.24125 -10.24072 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12598 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22876 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32788 0.35848 0.43747 Alpha virt. eigenvalues -- 0.47156 0.47591 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74505 0.77136 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89392 0.89601 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00793 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09869 1.12962 1.18744 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23676 1.28181 1.29232 Alpha virt. eigenvalues -- 1.37841 1.37964 1.42831 1.44449 1.45102 Alpha virt. eigenvalues -- 1.48260 1.50281 1.51873 1.53107 1.62211 Alpha virt. eigenvalues -- 1.64709 1.66556 1.71387 1.73664 1.77200 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85592 1.86279 1.89939 Alpha virt. eigenvalues -- 1.91561 1.93144 1.96923 1.98780 1.99396 Alpha virt. eigenvalues -- 2.00535 2.02754 2.03242 2.05749 2.10420 Alpha virt. eigenvalues -- 2.12863 2.15876 2.16381 2.21803 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30437 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38543 2.40983 2.41150 2.44511 2.45769 Alpha virt. eigenvalues -- 2.48410 2.52545 2.54763 2.59563 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70414 2.73702 Alpha virt. eigenvalues -- 2.75653 2.83397 2.84919 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11852 3.14240 4.01455 4.14538 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27631 4.37383 4.41238 4.46799 Alpha virt. eigenvalues -- 4.51208 4.67794 4.94102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061450 0.375303 -0.035371 0.339183 0.372531 0.352025 2 C 0.375303 5.029740 -0.023853 -0.035368 -0.038355 -0.034005 3 C -0.035371 -0.023853 5.029753 0.375282 0.002049 0.001752 4 C 0.339183 -0.035368 0.375282 5.061567 -0.032926 -0.030483 5 H 0.372531 -0.038355 0.002049 -0.032926 0.604333 -0.040778 6 H 0.352025 -0.034005 0.001752 -0.030483 -0.040778 0.608740 7 H -0.032919 0.002048 -0.038339 0.372514 -0.013179 0.004662 8 H -0.030478 0.001752 -0.034011 0.352021 0.004663 -0.014023 9 C -0.021564 0.511370 -0.044474 -0.030722 -0.006115 0.003919 10 H 0.005455 -0.053713 0.006255 -0.000188 -0.000043 -0.000192 11 C -0.030722 -0.044505 0.511335 -0.021553 0.002114 0.000943 12 H -0.000188 0.006254 -0.053718 0.005456 0.000006 0.000016 13 H 0.005444 0.000206 0.363142 -0.050000 -0.000125 -0.000175 14 H -0.050000 0.363142 0.000206 0.005444 -0.000809 -0.000705 15 C -0.018630 -0.011945 0.159186 -0.009676 0.000377 0.001399 16 H 0.000292 0.001796 -0.031348 0.001368 0.000006 -0.000069 17 C -0.009639 0.159129 -0.011958 -0.018647 0.002674 -0.012449 18 H 0.001367 -0.031316 0.001795 0.000292 -0.000098 0.000686 19 O 0.001089 -0.000633 -0.021075 -0.007191 -0.000035 -0.000047 20 O -0.007155 -0.021080 -0.000630 0.001087 0.000097 0.016344 21 C -0.000419 0.000314 0.000316 -0.000419 -0.000022 -0.000778 22 H 0.000098 -0.000132 -0.000132 0.000098 -0.000002 0.000316 23 H 0.000554 0.000908 0.000908 0.000557 0.000047 -0.001633 7 8 9 10 11 12 1 C -0.032919 -0.030478 -0.021564 0.005455 -0.030722 -0.000188 2 C 0.002048 0.001752 0.511370 -0.053713 -0.044505 0.006254 3 C -0.038339 -0.034011 -0.044474 0.006255 0.511335 -0.053718 4 C 0.372514 0.352021 -0.030722 -0.000188 -0.021553 0.005456 5 H -0.013179 0.004663 -0.006115 -0.000043 0.002114 0.000006 6 H 0.004662 -0.014023 0.003919 -0.000192 0.000943 0.000016 7 H 0.604331 -0.040770 0.002113 0.000006 -0.006110 -0.000043 8 H -0.040770 0.608670 0.000943 0.000016 0.003918 -0.000192 9 C 0.002113 0.000943 4.926644 0.368700 0.551179 -0.050672 10 H 0.000006 0.000016 0.368700 0.622239 -0.050674 -0.007451 11 C -0.006110 0.003918 0.551179 -0.050674 4.926736 0.368708 12 H -0.000043 -0.000192 -0.050672 -0.007451 0.368708 0.622244 13 H -0.000813 -0.000700 0.007152 -0.000136 -0.041430 -0.007467 14 H -0.000125 -0.000175 -0.041429 -0.007464 0.007152 -0.000136 15 C 0.002676 -0.012465 -0.032985 -0.000001 -0.034477 0.001183 16 H -0.000098 0.000688 0.002518 0.000003 -0.006347 0.000552 17 C 0.000377 0.001401 -0.034427 0.001182 -0.033011 -0.000002 18 H 0.000006 -0.000069 -0.006340 0.000553 0.002523 0.000003 19 O 0.000098 0.016376 0.000992 0.000002 0.001074 -0.000032 20 O -0.000035 -0.000047 0.001071 -0.000032 0.000993 0.000002 21 C -0.000022 -0.000782 -0.000147 0.000000 -0.000148 0.000000 22 H -0.000002 0.000316 0.000013 0.000000 0.000013 0.000000 23 H 0.000046 -0.001633 -0.000070 0.000000 -0.000070 0.000000 13 14 15 16 17 18 1 C 0.005444 -0.050000 -0.018630 0.000292 -0.009639 0.001367 2 C 0.000206 0.363142 -0.011945 0.001796 0.159129 -0.031316 3 C 0.363142 0.000206 0.159186 -0.031348 -0.011958 0.001795 4 C -0.050000 0.005444 -0.009676 0.001368 -0.018647 0.000292 5 H -0.000125 -0.000809 0.000377 0.000006 0.002674 -0.000098 6 H -0.000175 -0.000705 0.001399 -0.000069 -0.012449 0.000686 7 H -0.000813 -0.000125 0.002676 -0.000098 0.000377 0.000006 8 H -0.000700 -0.000175 -0.012465 0.000688 0.001401 -0.000069 9 C 0.007152 -0.041429 -0.032985 0.002518 -0.034427 -0.006340 10 H -0.000136 -0.007464 -0.000001 0.000003 0.001182 0.000553 11 C -0.041430 0.007152 -0.034477 -0.006347 -0.033011 0.002523 12 H -0.007467 -0.000136 0.001183 0.000552 -0.000002 0.000003 13 H 0.610298 -0.000004 -0.014288 -0.001373 0.001871 -0.000049 14 H -0.000004 0.610274 0.001868 -0.000049 -0.014273 -0.001368 15 C -0.014288 0.001868 4.956577 0.382450 0.452945 -0.039910 16 H -0.001373 -0.000049 0.382450 0.551287 -0.039906 -0.001043 17 C 0.001871 -0.014273 0.452945 -0.039906 4.956434 0.382434 18 H -0.000049 -0.001368 -0.039910 -0.001043 0.382434 0.551238 19 O 0.001399 -0.000023 0.209143 -0.037959 -0.032240 0.002416 20 O -0.000023 0.001401 -0.032247 0.002414 0.209184 -0.037950 21 C -0.000094 -0.000094 -0.052132 0.005571 -0.052118 0.005572 22 H 0.000001 0.000001 0.003052 0.000111 0.003055 0.000111 23 H 0.000011 0.000011 0.005200 -0.000368 0.005194 -0.000368 19 20 21 22 23 1 C 0.001089 -0.007155 -0.000419 0.000098 0.000554 2 C -0.000633 -0.021080 0.000314 -0.000132 0.000908 3 C -0.021075 -0.000630 0.000316 -0.000132 0.000908 4 C -0.007191 0.001087 -0.000419 0.000098 0.000557 5 H -0.000035 0.000097 -0.000022 -0.000002 0.000047 6 H -0.000047 0.016344 -0.000778 0.000316 -0.001633 7 H 0.000098 -0.000035 -0.000022 -0.000002 0.000046 8 H 0.016376 -0.000047 -0.000782 0.000316 -0.001633 9 C 0.000992 0.001071 -0.000147 0.000013 -0.000070 10 H 0.000002 -0.000032 0.000000 0.000000 0.000000 11 C 0.001074 0.000993 -0.000148 0.000013 -0.000070 12 H -0.000032 0.000002 0.000000 0.000000 0.000000 13 H 0.001399 -0.000023 -0.000094 0.000001 0.000011 14 H -0.000023 0.001401 -0.000094 0.000001 0.000011 15 C 0.209143 -0.032247 -0.052132 0.003052 0.005200 16 H -0.037959 0.002414 0.005571 0.000111 -0.000368 17 C -0.032240 0.209184 -0.052118 0.003055 0.005194 18 H 0.002416 -0.037950 0.005572 0.000111 -0.000368 19 O 8.238526 -0.040234 0.246433 -0.037523 -0.047737 20 O -0.040234 8.238455 0.246434 -0.037529 -0.047728 21 C 0.246433 0.246434 4.680546 0.364827 0.357233 22 H -0.037523 -0.037529 0.364827 0.610376 -0.062045 23 H -0.047737 -0.047728 0.357233 -0.062045 0.641483 Mulliken charges: 1 1 C -0.277706 2 C -0.157060 3 C -0.157072 4 C -0.277698 5 H 0.143591 6 H 0.144532 7 H 0.143576 8 H 0.144581 9 C -0.107669 10 H 0.115482 11 C -0.107642 12 H 0.115476 13 H 0.127151 14 H 0.127155 15 C 0.082702 16 H 0.169502 17 C 0.082791 18 H 0.169514 19 O -0.492821 20 O -0.492791 21 C 0.199928 22 H 0.154979 23 H 0.149499 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010417 2 C -0.029905 3 C -0.029921 4 C 0.010459 9 C 0.007813 11 C 0.007834 15 C 0.252204 17 C 0.252306 19 O -0.492821 20 O -0.492791 21 C 0.504406 APT charges: 1 1 C -0.861257 2 C -0.592896 3 C -0.593001 4 C -0.861161 5 H 0.546138 6 H 0.334933 7 H 0.546139 8 H 0.334911 9 C -0.484269 10 H 0.584588 11 C -0.484387 12 H 0.584567 13 H 0.460247 14 H 0.460202 15 C -0.365342 16 H 0.518034 17 C -0.365132 18 H 0.517945 19 O -0.345498 20 O -0.345446 21 C -0.539871 22 H 0.630584 23 H 0.319972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019813 2 C -0.132694 3 C -0.132755 4 C 0.019889 9 C 0.100320 11 C 0.100180 15 C 0.152692 17 C 0.152813 19 O -0.345498 20 O -0.345446 21 C 0.410685 Electronic spatial extent (au): = 1390.8438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3103 Y= 0.0001 Z= -0.2100 Tot= 0.3747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8573 YY= -66.1587 ZZ= -61.7287 XY= 0.0006 XZ= -2.6009 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2757 YY= -1.5771 ZZ= 2.8529 XY= 0.0006 XZ= -2.6009 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8777 YYY= 0.0014 ZZZ= -2.9505 XYY= 5.2693 XXY= 0.0013 XXZ= 1.4949 XZZ= -3.9438 YZZ= -0.0006 YYZ= -5.0905 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5978 YYYY= -454.7216 ZZZZ= -407.1374 XXXY= 0.0038 XXXZ= -19.5305 YYYX= 0.0026 YYYZ= 0.0011 ZZZX= 0.3726 ZZZY= 0.0003 XXYY= -253.5499 XXZZ= -216.4321 YYZZ= -137.9500 XXYZ= -0.0017 YYXZ= -3.5034 ZZXY= -0.0008 N-N= 6.604927060844D+02 E-N=-2.486039328318D+03 KE= 4.958094107720D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.528 -0.002 175.142 -1.189 0.021 128.422 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 0.000887728 -0.008973967 0.012541806 2 6 0.019799623 0.001113514 -0.007047955 3 6 0.019853263 -0.001068859 -0.006987654 4 6 0.000894155 0.008989504 0.012538363 5 1 0.004652397 0.001707375 -0.004544921 6 1 -0.008479606 0.000237155 -0.003087375 7 1 0.004643076 -0.001713269 -0.004547981 8 1 -0.008489435 -0.000243193 -0.003086206 9 6 -0.018738652 0.018672535 0.000435145 10 1 0.000353177 -0.000822683 -0.002243512 11 6 -0.018807251 -0.018700252 0.000400336 12 1 0.000353180 0.000820147 -0.002242322 13 1 -0.004468549 0.000250100 0.000203185 14 1 -0.004470877 -0.000263203 0.000201269 15 6 0.001335873 0.021221199 0.022359139 16 1 0.003591988 -0.005368124 -0.009559534 17 6 0.001341684 -0.021209331 0.022380193 18 1 0.003596219 0.005360520 -0.009567723 19 8 0.007535001 -0.017455985 -0.001544312 20 8 0.007537969 0.017446489 -0.001521133 21 6 -0.021049202 0.000000535 -0.021546066 22 1 0.000675306 -0.000000945 0.008314923 23 1 0.007452931 0.000000738 -0.001847666 ------------------------------------------------------------------- Cartesian Forces: Max 0.022380193 RMS 0.010077635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015366828 RMS 0.003645314 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 --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02367 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26082 0.27579 0.28273 0.29849 0.30386 Eigenvalues --- 0.31018 0.32082 0.33255 0.33973 0.35162 Eigenvalues --- 0.35183 0.36042 0.36145 0.38802 0.38926 Eigenvalues --- 0.40719 0.40995 0.43347 Eigenvectors required to have negative eigenvalues: R11 R7 D77 D79 D82 1 0.55211 0.55201 0.18647 -0.18638 -0.13887 D86 R20 D75 D73 D47 1 0.13877 -0.13841 0.11769 -0.11766 0.11478 RFO step: Lambda0=4.436184108D-03 Lambda=-1.42213525D-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)= 0.03190631 RMS(Int)= 0.00050402 Iteration 2 RMS(Cart)= 0.00052590 RMS(Int)= 0.00021421 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84862 0.00305 0.00000 0.00835 0.00847 2.85710 R2 2.91201 0.00339 0.00000 0.02076 0.02069 2.93269 R3 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R4 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R5 2.62801 0.01530 0.00000 -0.00361 -0.00386 2.62415 R6 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05814 R7 4.05296 0.00078 0.00000 0.17500 0.17517 4.22813 R8 2.84868 0.00304 0.00000 0.00831 0.00844 2.85712 R9 2.62790 0.01537 0.00000 -0.00352 -0.00376 2.62414 R10 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R11 4.05186 0.00079 0.00000 0.17524 0.17541 4.22726 R12 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R13 2.09495 -0.00749 0.00000 -0.01619 -0.01603 2.07891 R14 4.29163 0.00202 0.00000 0.05762 0.05769 4.34932 R15 4.29252 0.00202 0.00000 0.05762 0.05768 4.35020 R16 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R17 2.65757 -0.01366 0.00000 -0.00167 -0.00219 2.65538 R18 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R19 2.02850 0.00228 0.00000 0.00377 0.00377 2.03227 R20 2.64731 0.00404 0.00000 -0.01761 -0.01706 2.63025 R21 2.66909 -0.00858 0.00000 -0.02614 -0.02633 2.64275 R22 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R23 2.66895 -0.00856 0.00000 -0.02608 -0.02628 2.64267 R24 2.74456 -0.01321 0.00000 -0.03746 -0.03751 2.70705 R25 2.74459 -0.01322 0.00000 -0.03748 -0.03753 2.70707 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07269 A1 1.96888 -0.00115 0.00000 -0.00094 -0.00130 1.96758 A2 1.88372 0.00038 0.00000 -0.00508 -0.00512 1.87860 A3 1.91822 -0.00015 0.00000 0.00338 0.00377 1.92199 A4 1.91226 0.00040 0.00000 -0.00330 -0.00302 1.90924 A5 1.93016 0.00093 0.00000 0.00724 0.00705 1.93721 A6 1.84596 -0.00035 0.00000 -0.00171 -0.00184 1.84412 A7 2.09763 -0.00051 0.00000 0.00064 0.00114 2.09877 A8 2.00370 0.00024 0.00000 0.01005 0.01000 2.01370 A9 1.69710 -0.00309 0.00000 -0.03395 -0.03402 1.66309 A10 2.10642 -0.00135 0.00000 -0.01239 -0.01281 2.09361 A11 1.66889 0.00668 0.00000 0.03130 0.03107 1.69996 A12 1.71091 0.00004 0.00000 0.00502 0.00552 1.71643 A13 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A14 2.00362 0.00024 0.00000 0.01008 0.01003 2.01365 A15 1.69705 -0.00308 0.00000 -0.03396 -0.03403 1.66302 A16 2.10633 -0.00134 0.00000 -0.01238 -0.01279 2.09354 A17 1.66925 0.00668 0.00000 0.03124 0.03101 1.70026 A18 1.71094 0.00004 0.00000 0.00500 0.00551 1.71645 A19 1.96884 -0.00116 0.00000 -0.00094 -0.00131 1.96754 A20 1.91229 0.00040 0.00000 -0.00330 -0.00302 1.90927 A21 1.93016 0.00093 0.00000 0.00724 0.00706 1.93721 A22 1.88380 0.00038 0.00000 -0.00510 -0.00514 1.87866 A23 1.91816 -0.00015 0.00000 0.00339 0.00378 1.92194 A24 1.84595 -0.00035 0.00000 -0.00169 -0.00182 1.84413 A25 2.14677 -0.00067 0.00000 0.00471 0.00485 2.15162 A26 2.14651 -0.00067 0.00000 0.00471 0.00485 2.15136 A27 2.11455 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A28 2.05847 -0.00021 0.00000 0.00590 0.00566 2.06414 A29 2.09700 -0.00006 0.00000 -0.00222 -0.00237 2.09463 A30 2.05852 -0.00023 0.00000 0.00586 0.00563 2.06415 A31 2.11454 -0.00008 0.00000 -0.00848 -0.00856 2.10597 A32 2.09697 -0.00005 0.00000 -0.00220 -0.00235 2.09462 A33 1.53309 0.00303 0.00000 0.00493 0.00427 1.53736 A34 1.88097 -0.00063 0.00000 -0.00868 -0.00863 1.87234 A35 1.79133 0.00538 0.00000 0.01992 0.01977 1.81110 A36 2.30110 -0.00511 0.00000 -0.03758 -0.03738 2.26373 A37 1.94089 0.00390 0.00000 0.03389 0.03379 1.97468 A38 1.90593 -0.00242 0.00000 -0.00154 -0.00169 1.90423 A39 1.88081 -0.00063 0.00000 -0.00867 -0.00862 1.87219 A40 1.53279 0.00303 0.00000 0.00500 0.00434 1.53713 A41 1.79119 0.00538 0.00000 0.01992 0.01976 1.81095 A42 2.30122 -0.00510 0.00000 -0.03761 -0.03741 2.26381 A43 1.90602 -0.00242 0.00000 -0.00154 -0.00169 1.90433 A44 1.94102 0.00391 0.00000 0.03388 0.03378 1.97480 A45 1.87453 0.00012 0.00000 -0.00451 -0.00451 1.87002 A46 1.87453 0.00011 0.00000 -0.00453 -0.00453 1.86999 A47 1.86181 0.00451 0.00000 0.01072 0.01079 1.87259 A48 1.88857 0.00115 0.00000 0.01767 0.01731 1.90588 A49 1.89786 -0.00030 0.00000 0.00784 0.00760 1.90546 A50 1.88853 0.00115 0.00000 0.01769 0.01733 1.90586 A51 1.89787 -0.00030 0.00000 0.00781 0.00757 1.90544 A52 2.02283 -0.00537 0.00000 -0.05674 -0.05655 1.96628 A53 1.07242 -0.00008 0.00000 -0.00572 -0.00590 1.06651 A54 1.81234 -0.00011 0.00000 -0.00103 -0.00105 1.81129 A55 1.81170 -0.00010 0.00000 -0.00096 -0.00098 1.81072 D1 -0.58688 -0.00323 0.00000 0.01123 0.01104 -0.57584 D2 2.95934 0.00120 0.00000 0.01840 0.01825 2.97759 D3 1.17311 0.00265 0.00000 0.02743 0.02701 1.20012 D4 1.52829 -0.00320 0.00000 0.00299 0.00295 1.53124 D5 -1.20868 0.00123 0.00000 0.01017 0.01017 -1.19851 D6 -2.99491 0.00267 0.00000 0.01920 0.01892 -2.97599 D7 -2.74969 -0.00349 0.00000 -0.00006 -0.00007 -2.74976 D8 0.79653 0.00094 0.00000 0.00712 0.00714 0.80367 D9 -0.98970 0.00238 0.00000 0.01615 0.01589 -0.97380 D10 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D11 2.09903 -0.00001 0.00000 -0.00938 -0.00943 2.08960 D12 -2.15604 0.00034 0.00000 -0.00919 -0.00935 -2.16539 D13 -2.09881 0.00000 0.00000 0.00936 0.00941 -2.08940 D14 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D15 2.02827 0.00035 0.00000 0.00016 0.00006 2.02833 D16 2.15627 -0.00034 0.00000 0.00920 0.00935 2.16562 D17 -2.02795 -0.00035 0.00000 -0.00019 -0.00008 -2.02803 D18 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D19 1.72164 -0.00041 0.00000 0.02539 0.02541 1.74704 D20 -0.46354 0.00052 0.00000 0.01904 0.01929 -0.44424 D21 -2.53244 -0.00023 0.00000 0.02016 0.02026 -2.51218 D22 -2.69898 0.00134 0.00000 -0.04103 -0.04102 -2.73999 D23 0.61602 0.00369 0.00000 -0.00948 -0.00930 0.60672 D24 0.01406 -0.00297 0.00000 -0.04321 -0.04308 -0.02902 D25 -2.95413 -0.00061 0.00000 -0.01165 -0.01136 -2.96549 D26 1.80830 0.00098 0.00000 -0.02043 -0.02028 1.78802 D27 -1.15989 0.00333 0.00000 0.01113 0.01144 -1.14845 D28 -1.10254 -0.00276 0.00000 -0.01808 -0.01768 -1.12023 D29 2.84986 0.00168 0.00000 0.02270 0.02290 2.87277 D30 0.90807 -0.00326 0.00000 -0.01411 -0.01402 0.89405 D31 1.01719 -0.00248 0.00000 -0.01743 -0.01718 1.00001 D32 -1.31359 0.00196 0.00000 0.02334 0.02340 -1.29018 D33 3.02780 -0.00298 0.00000 -0.01346 -0.01352 3.01429 D34 -3.13448 -0.00234 0.00000 -0.02202 -0.02171 3.12699 D35 0.81793 0.00210 0.00000 0.01875 0.01888 0.83680 D36 -1.12387 -0.00283 0.00000 -0.01805 -0.01805 -1.14191 D37 0.58681 0.00322 0.00000 -0.01123 -0.01104 0.57577 D38 -1.52843 0.00320 0.00000 -0.00297 -0.00294 -1.53136 D39 2.74955 0.00349 0.00000 0.00006 0.00007 2.74962 D40 -2.95979 -0.00120 0.00000 -0.01830 -0.01815 -2.97795 D41 1.20815 -0.00123 0.00000 -0.01005 -0.01005 1.19811 D42 -0.79706 -0.00094 0.00000 -0.00702 -0.00704 -0.80410 D43 -1.17358 -0.00264 0.00000 -0.02735 -0.02692 -1.20050 D44 2.99437 -0.00267 0.00000 -0.01910 -0.01882 2.97555 D45 0.98916 -0.00238 0.00000 -0.01606 -0.01581 0.97335 D46 -0.61606 -0.00369 0.00000 0.00945 0.00927 -0.60679 D47 2.69891 -0.00134 0.00000 0.04106 0.04104 2.73995 D48 2.95449 0.00061 0.00000 0.01151 0.01122 2.96571 D49 -0.01373 0.00297 0.00000 0.04312 0.04299 0.02926 D50 1.16001 -0.00334 0.00000 -0.01121 -0.01152 1.14849 D51 -1.80821 -0.00098 0.00000 0.02039 0.02025 -1.78796 D52 -2.84908 -0.00168 0.00000 -0.02279 -0.02299 -2.87208 D53 1.10329 0.00276 0.00000 0.01799 0.01760 1.12089 D54 -0.90735 0.00326 0.00000 0.01403 0.01394 -0.89341 D55 1.31429 -0.00196 0.00000 -0.02340 -0.02347 1.29082 D56 -1.01653 0.00248 0.00000 0.01738 0.01713 -0.99940 D57 -3.02717 0.00299 0.00000 0.01341 0.01346 -3.01370 D58 -0.81723 -0.00211 0.00000 -0.01882 -0.01894 -0.83617 D59 3.13514 0.00233 0.00000 0.02197 0.02166 -3.12639 D60 1.12450 0.00284 0.00000 0.01800 0.01799 1.14249 D61 0.46308 -0.00052 0.00000 -0.01903 -0.01928 0.44380 D62 -1.72201 0.00041 0.00000 -0.02537 -0.02539 -1.74740 D63 2.53201 0.00023 0.00000 -0.02014 -0.02023 2.51178 D64 0.50838 -0.00079 0.00000 -0.02369 -0.02382 0.48455 D65 -1.20861 -0.00071 0.00000 -0.02215 -0.02224 -1.23086 D66 -0.50816 0.00079 0.00000 0.02368 0.02382 -0.48434 D67 1.20990 0.00071 0.00000 0.02203 0.02213 1.23203 D68 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D69 2.97008 -0.00234 0.00000 -0.03192 -0.03219 2.93789 D70 -2.96995 0.00234 0.00000 0.03190 0.03217 -2.93778 D71 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00004 D72 -0.00039 0.00001 0.00000 0.00005 0.00005 -0.00034 D73 1.80594 0.00099 0.00000 -0.02183 -0.02152 1.78442 D74 -1.93376 -0.00478 0.00000 -0.01804 -0.01779 -1.95156 D75 -1.80725 -0.00098 0.00000 0.02206 0.02175 -1.78550 D76 -0.00092 0.00000 0.00000 0.00017 0.00017 -0.00075 D77 2.54256 -0.00576 0.00000 0.00396 0.00390 2.54646 D78 1.93318 0.00478 0.00000 0.01815 0.01790 1.95108 D79 -2.54367 0.00577 0.00000 -0.00374 -0.00367 -2.54734 D80 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00013 D81 1.95654 0.00008 0.00000 -0.01354 -0.01351 1.94303 D82 -2.71029 0.00651 0.00000 0.00803 0.00828 -2.70201 D83 -0.03594 -0.00082 0.00000 -0.01269 -0.01260 -0.04855 D84 -1.95603 -0.00009 0.00000 0.01344 0.01341 -1.94262 D85 0.03624 0.00082 0.00000 0.01260 0.01252 0.04876 D86 2.71116 -0.00651 0.00000 -0.00819 -0.00844 2.70272 D87 0.05705 0.00152 0.00000 0.02048 0.02052 0.07756 D88 2.08548 0.00575 0.00000 0.05534 0.05566 2.14114 D89 -1.98698 -0.00038 0.00000 0.00159 0.00168 -1.98530 D90 -0.05716 -0.00152 0.00000 -0.02045 -0.02049 -0.07764 D91 -2.08562 -0.00575 0.00000 -0.05529 -0.05561 -2.14123 D92 1.98686 0.00038 0.00000 -0.00154 -0.00163 1.98523 D93 1.56411 0.00245 0.00000 0.00750 0.00745 1.57156 D94 0.45606 0.00257 0.00000 0.01376 0.01391 0.46996 D95 -0.45677 -0.00257 0.00000 -0.01368 -0.01383 -0.47060 D96 -1.56482 -0.00246 0.00000 -0.00743 -0.00738 -1.57220 D97 -2.58790 -0.00006 0.00000 -0.00309 -0.00319 -2.59109 D98 2.58724 0.00006 0.00000 0.00316 0.00326 2.59050 Item Value Threshold Converged? Maximum Force 0.015367 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121694 0.001800 NO RMS Displacement 0.031909 0.001200 NO Predicted change in Energy=-4.917195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.195674 1.062644 0.001367 2 6 0 -3.620906 0.477926 -1.326472 3 6 0 -3.620874 3.198344 -1.327420 4 6 0 -3.195600 2.614559 0.000828 5 1 0 -3.898612 0.696916 0.767827 6 1 0 -2.210010 0.668558 0.290174 7 1 0 -3.898391 2.980917 0.767115 8 1 0 -2.209850 3.008752 0.289201 9 6 0 -4.558274 1.135289 -2.112307 10 1 0 -5.142532 0.591206 -2.850363 11 6 0 -4.558277 2.540457 -2.112763 12 1 0 -5.142572 3.084049 -2.851150 13 1 0 -3.485003 4.274150 -1.429345 14 1 0 -3.484815 -0.597902 -1.427770 15 6 0 -1.796299 2.533992 -2.438097 16 1 0 -2.066348 3.220952 -3.220220 17 6 0 -1.796276 1.142125 -2.438070 18 1 0 -2.066863 0.455061 -3.219898 19 8 0 -0.739016 2.991738 -1.645392 20 8 0 -0.738939 0.684335 -1.645539 21 6 0 -0.101563 1.838027 -1.084421 22 1 0 0.959636 1.838066 -1.367841 23 1 0 -0.248641 1.837942 0.002491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511910 0.000000 3 C 2.551016 2.720418 0.000000 4 C 1.551915 2.551041 1.511921 0.000000 5 H 1.102424 2.123950 3.274804 2.181712 0.000000 6 H 1.100113 2.154185 3.317675 2.200462 1.755088 7 H 2.181731 3.274914 2.123997 1.102419 2.284001 8 H 2.200462 3.317613 2.154158 1.100114 2.902686 9 C 2.515864 1.388640 2.398117 2.917270 2.987055 10 H 3.484949 2.156484 3.381120 4.001724 3.827507 11 C 2.917218 2.398114 1.388634 2.515879 3.483044 12 H 4.001667 3.381122 2.156475 3.484953 4.510303 13 H 3.527664 3.800048 1.089131 2.209840 4.218440 14 H 2.209852 1.089123 3.800009 3.527668 2.582330 15 C 3.173972 2.965183 2.236972 2.812987 4.251178 16 H 4.038848 3.677924 2.449439 3.466709 5.062851 17 C 2.813447 2.237428 2.964918 3.174019 3.859508 18 H 3.466975 2.449620 3.677231 4.038633 4.394968 19 O 3.531061 3.837480 2.906699 2.981126 4.590521 20 O 2.981772 2.906913 3.837576 3.531497 3.975930 21 C 3.369522 3.780772 3.780881 3.369545 4.376132 22 H 4.443266 4.778395 4.778395 4.443218 5.428247 23 H 3.047309 3.871428 3.871861 3.047574 3.899995 6 7 8 9 10 6 H 0.000000 7 H 2.902603 0.000000 8 H 2.340194 1.755092 0.000000 9 C 3.391770 3.483225 3.846063 0.000000 10 H 4.297516 4.510515 4.929707 1.087249 0.000000 11 C 3.846098 2.987164 3.391731 1.405168 2.164483 12 H 4.929750 3.827592 4.297480 2.164476 2.492843 13 H 4.193167 2.582204 2.486091 3.386856 4.281445 14 H 2.486037 4.218590 4.193027 2.150548 2.487122 15 C 3.330836 3.859005 2.799032 3.113039 3.891228 16 H 4.342606 4.394637 3.518758 3.433243 4.063898 17 C 2.799778 4.251265 3.330668 2.781151 3.416274 18 H 3.519471 5.062678 4.342299 2.810088 3.100779 19 O 3.362649 3.975168 2.430287 4.272136 5.158049 20 O 2.431313 4.591004 3.362991 3.874087 4.566388 21 C 2.775377 4.376104 2.775303 4.627382 5.484932 22 H 3.763431 5.428128 3.763234 5.612082 6.402264 23 H 2.301562 3.900220 2.302029 4.851704 5.800284 11 12 13 14 15 11 C 0.000000 12 H 1.087248 0.000000 13 H 2.150504 2.487047 0.000000 14 H 3.386861 4.281463 4.872052 0.000000 15 C 2.781080 3.416243 2.626300 3.698730 0.000000 16 H 2.810559 3.101307 2.515757 4.450682 1.075433 17 C 3.112845 3.890938 3.698500 2.626702 1.391867 18 H 3.432458 4.062947 4.450015 2.516156 2.237492 19 O 3.874125 4.566583 3.038371 4.524632 1.398486 20 O 4.272098 5.157916 4.524861 3.038320 2.273189 21 C 4.627439 5.485040 4.183459 4.183065 2.277924 22 H 5.612096 6.402314 5.068836 5.068597 3.037259 23 H 4.851885 5.800570 4.296429 4.295556 2.972575 16 17 18 19 20 16 H 0.000000 17 C 2.237459 0.000000 18 H 2.765891 1.075420 0.000000 19 O 2.072301 2.273149 3.267564 0.000000 20 O 3.267424 1.398441 2.072330 2.307403 0.000000 21 C 3.214731 2.277871 3.214850 1.432509 1.432518 22 H 3.807921 3.037231 3.808217 2.072055 2.072045 23 H 3.950018 2.972486 3.949947 2.070564 2.070556 21 22 23 21 C 0.000000 22 H 1.098394 0.000000 23 H 1.096818 1.826949 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736025 0.775519 1.425066 2 6 0 1.142071 1.360233 0.091234 3 6 0 1.142071 -1.360185 0.090309 4 6 0 0.735969 -0.776396 1.424542 5 1 0 1.449926 1.141266 2.181316 6 1 0 -0.245383 1.169591 1.728042 7 1 0 1.449734 -1.142735 2.180625 8 1 0 -0.245517 -1.170603 1.727090 9 6 0 2.068031 0.702880 -0.708020 10 1 0 2.641585 1.246967 -1.454422 11 6 0 2.068051 -0.702288 -0.708464 12 1 0 2.641655 -1.245876 -1.455189 13 1 0 1.004764 -2.435993 -0.009640 14 1 0 1.004516 2.436058 -0.008101 15 6 0 -0.698328 -0.695872 -0.993970 16 1 0 -0.439564 -1.382835 -1.779897 17 6 0 -0.698375 0.695995 -0.993953 18 1 0 -0.439092 1.383057 -1.779605 19 8 0 -1.744073 -1.153630 -0.186111 20 8 0 -1.744190 1.153773 -0.186275 21 6 0 -2.373396 0.000075 0.383978 22 1 0 -3.438569 0.000016 0.115878 23 1 0 -2.210673 0.000172 1.468658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063533 1.0592296 0.9899709 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 656.3020699888 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000001 -0.006238 -0.000007 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) = -500.486814159 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 -0.000207539 -0.002874394 0.004858468 2 6 0.008647364 0.000594953 -0.003679331 3 6 0.008660967 -0.000577571 -0.003655322 4 6 -0.000205870 0.002879495 0.004856996 5 1 0.001509500 0.000580364 -0.001407711 6 1 -0.003323560 -0.000541588 -0.001799066 7 1 0.001504766 -0.000583504 -0.001409690 8 1 -0.003327793 0.000538297 -0.001796157 9 6 -0.008252321 0.006047463 0.001197852 10 1 0.000582121 -0.000240510 -0.001146803 11 6 -0.008275975 -0.006055209 0.001186412 12 1 0.000582019 0.000239725 -0.001146008 13 1 -0.002388176 0.000223902 0.000482489 14 1 -0.002391648 -0.000228372 0.000482043 15 6 -0.000815637 0.009554913 0.009114964 16 1 0.001631110 -0.002792924 -0.004252478 17 6 -0.000823114 -0.009553637 0.009128598 18 1 0.001639825 0.002789192 -0.004256806 19 8 0.004064125 -0.005749196 -0.001405710 20 8 0.004061065 0.005747361 -0.001396229 21 6 -0.007253171 -0.000000704 -0.007833853 22 1 0.000425115 -0.000000394 0.003741146 23 1 0.003956826 0.000002336 0.000136196 ------------------------------------------------------------------- Cartesian Forces: Max 0.009554913 RMS 0.004103654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005770804 RMS 0.001409291 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 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 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16235 Eigenvalues --- 0.16922 0.18900 0.23090 0.23912 0.25534 Eigenvalues --- 0.26074 0.27577 0.28269 0.29835 0.30386 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35162 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40715 0.40994 0.43290 Eigenvectors required to have negative eigenvalues: R11 R7 D77 D79 D82 1 -0.55583 -0.55573 -0.18268 0.18260 0.14315 D86 R20 D75 D73 D47 1 -0.14307 0.13457 -0.11440 0.11440 -0.11015 RFO step: Lambda0=7.678978611D-04 Lambda=-3.68971293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752546 RMS(Int)= 0.00035362 Iteration 2 RMS(Cart)= 0.00034742 RMS(Int)= 0.00016656 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85710 0.00125 0.00000 0.00510 0.00514 2.86224 R2 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R3 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R4 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R5 2.62415 0.00575 0.00000 -0.00475 -0.00488 2.61927 R6 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R7 4.22813 0.00083 0.00000 0.12803 0.12817 4.35629 R8 2.85712 0.00125 0.00000 0.00507 0.00511 2.86223 R9 2.62414 0.00577 0.00000 -0.00473 -0.00486 2.61928 R10 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R11 4.22726 0.00084 0.00000 0.12875 0.12888 4.35615 R12 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R13 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R14 4.34932 0.00153 0.00000 0.07391 0.07391 4.42323 R15 4.35020 0.00153 0.00000 0.07373 0.07373 4.42394 R16 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R17 2.65538 -0.00454 0.00000 0.00383 0.00356 2.65894 R18 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R19 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R20 2.63025 0.00240 0.00000 -0.00821 -0.00778 2.62246 R21 2.64275 -0.00220 0.00000 -0.01150 -0.01149 2.63126 R22 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R23 2.64267 -0.00220 0.00000 -0.01142 -0.01142 2.63125 R24 2.70705 -0.00402 0.00000 -0.01495 -0.01506 2.69199 R25 2.70707 -0.00402 0.00000 -0.01497 -0.01508 2.69199 R26 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R27 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 1.96758 -0.00039 0.00000 -0.00013 -0.00031 1.96727 A2 1.87860 0.00009 0.00000 -0.00032 -0.00036 1.87825 A3 1.92199 -0.00001 0.00000 -0.00742 -0.00717 1.91482 A4 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A5 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A6 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A7 2.09877 -0.00030 0.00000 0.00093 0.00117 2.09994 A8 2.01370 0.00020 0.00000 0.00481 0.00491 2.01860 A9 1.66309 -0.00130 0.00000 -0.02531 -0.02527 1.63782 A10 2.09361 -0.00069 0.00000 -0.01171 -0.01214 2.08147 A11 1.69996 0.00292 0.00000 0.02268 0.02256 1.72252 A12 1.71643 0.00018 0.00000 0.01636 0.01659 1.73302 A13 2.09878 -0.00030 0.00000 0.00095 0.00119 2.09997 A14 2.01365 0.00020 0.00000 0.00485 0.00495 2.01861 A15 1.66302 -0.00130 0.00000 -0.02535 -0.02531 1.63771 A16 2.09354 -0.00069 0.00000 -0.01166 -0.01209 2.08145 A17 1.70026 0.00291 0.00000 0.02249 0.02237 1.72263 A18 1.71645 0.00018 0.00000 0.01632 0.01654 1.73299 A19 1.96754 -0.00039 0.00000 -0.00012 -0.00030 1.96723 A20 1.90927 0.00015 0.00000 -0.00233 -0.00217 1.90710 A21 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A22 1.87866 0.00009 0.00000 -0.00034 -0.00038 1.87828 A23 1.92194 -0.00001 0.00000 -0.00739 -0.00714 1.91479 A24 1.84413 -0.00013 0.00000 -0.00039 -0.00046 1.84368 A25 2.15162 0.00000 0.00000 0.00507 0.00490 2.15652 A26 2.15136 0.00000 0.00000 0.00512 0.00495 2.15631 A27 2.10598 -0.00008 0.00000 -0.00658 -0.00681 2.09917 A28 2.06414 -0.00014 0.00000 0.00345 0.00333 2.06747 A29 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09081 A30 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06749 A31 2.10597 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A32 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A33 1.53736 0.00144 0.00000 0.00819 0.00769 1.54505 A34 1.87234 -0.00033 0.00000 -0.00659 -0.00657 1.86577 A35 1.81110 0.00234 0.00000 0.03132 0.03125 1.84235 A36 2.26373 -0.00235 0.00000 -0.03648 -0.03630 2.22743 A37 1.97468 0.00161 0.00000 0.02152 0.02104 1.99572 A38 1.90423 -0.00096 0.00000 -0.00059 -0.00083 1.90340 A39 1.87219 -0.00033 0.00000 -0.00647 -0.00645 1.86574 A40 1.53713 0.00144 0.00000 0.00844 0.00795 1.54508 A41 1.81095 0.00234 0.00000 0.03138 0.03131 1.84226 A42 2.26381 -0.00235 0.00000 -0.03657 -0.03639 2.22742 A43 1.90433 -0.00096 0.00000 -0.00066 -0.00090 1.90342 A44 1.97480 0.00161 0.00000 0.02144 0.02095 1.99575 A45 1.87002 0.00008 0.00000 -0.00302 -0.00318 1.86685 A46 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86684 A47 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A48 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A49 1.90546 -0.00010 0.00000 0.01090 0.01095 1.91641 A50 1.90586 0.00048 0.00000 0.01020 0.01012 1.91597 A51 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91639 A52 1.96628 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A53 1.06651 -0.00019 0.00000 -0.00781 -0.00789 1.05862 A54 1.81129 -0.00015 0.00000 -0.00285 -0.00285 1.80844 A55 1.81072 -0.00015 0.00000 -0.00263 -0.00262 1.80809 D1 -0.57584 -0.00147 0.00000 0.00835 0.00823 -0.56761 D2 2.97759 0.00069 0.00000 0.02626 0.02625 3.00384 D3 1.20012 0.00110 0.00000 0.01970 0.01949 1.21960 D4 1.53124 -0.00147 0.00000 0.00516 0.00512 1.53636 D5 -1.19851 0.00070 0.00000 0.02308 0.02314 -1.17538 D6 -2.97599 0.00111 0.00000 0.01652 0.01637 -2.95962 D7 -2.74976 -0.00157 0.00000 0.00068 0.00069 -2.74907 D8 0.80367 0.00059 0.00000 0.01859 0.01871 0.82238 D9 -0.97380 0.00100 0.00000 0.01203 0.01194 -0.96186 D10 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D11 2.08960 -0.00004 0.00000 -0.00208 -0.00213 2.08747 D12 -2.16539 0.00007 0.00000 0.00199 0.00191 -2.16348 D13 -2.08940 0.00003 0.00000 0.00209 0.00214 -2.08727 D14 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D15 2.02833 0.00011 0.00000 0.00406 0.00402 2.03235 D16 2.16562 -0.00007 0.00000 -0.00199 -0.00191 2.16371 D17 -2.02803 -0.00011 0.00000 -0.00410 -0.00406 -2.03209 D18 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D19 1.74704 0.00017 0.00000 0.02734 0.02738 1.77442 D20 -0.44424 0.00046 0.00000 0.02552 0.02575 -0.41850 D21 -2.51218 0.00020 0.00000 0.02312 0.02322 -2.48896 D22 -2.73999 0.00045 0.00000 -0.04461 -0.04460 -2.78459 D23 0.60672 0.00163 0.00000 -0.00759 -0.00747 0.59925 D24 -0.02902 -0.00160 0.00000 -0.05930 -0.05912 -0.08814 D25 -2.96549 -0.00042 0.00000 -0.02228 -0.02200 -2.98748 D26 1.78802 0.00025 0.00000 -0.02892 -0.02891 1.75911 D27 -1.14845 0.00144 0.00000 0.00810 0.00822 -1.14023 D28 -1.12023 -0.00101 0.00000 -0.01178 -0.01155 -1.13178 D29 2.87277 0.00103 0.00000 0.02564 0.02579 2.89855 D30 0.89405 -0.00115 0.00000 -0.00079 -0.00077 0.89328 D31 1.00001 -0.00104 0.00000 -0.01185 -0.01171 0.98830 D32 -1.29018 0.00100 0.00000 0.02558 0.02562 -1.26456 D33 3.01429 -0.00118 0.00000 -0.00085 -0.00093 3.01335 D34 3.12699 -0.00097 0.00000 -0.01428 -0.01395 3.11304 D35 0.83680 0.00107 0.00000 0.02314 0.02338 0.86018 D36 -1.14191 -0.00111 0.00000 -0.00329 -0.00318 -1.14509 D37 0.57577 0.00147 0.00000 -0.00841 -0.00829 0.56747 D38 -1.53136 0.00147 0.00000 -0.00519 -0.00514 -1.53651 D39 2.74962 0.00157 0.00000 -0.00070 -0.00072 2.74890 D40 -2.97795 -0.00069 0.00000 -0.02601 -0.02600 -3.00395 D41 1.19811 -0.00070 0.00000 -0.02279 -0.02285 1.17525 D42 -0.80410 -0.00059 0.00000 -0.01830 -0.01843 -0.82253 D43 -1.20050 -0.00110 0.00000 -0.01952 -0.01930 -1.21980 D44 2.97555 -0.00110 0.00000 -0.01630 -0.01615 2.95940 D45 0.97335 -0.00100 0.00000 -0.01181 -0.01173 0.96162 D46 -0.60679 -0.00163 0.00000 0.00768 0.00756 -0.59923 D47 2.73995 -0.00045 0.00000 0.04469 0.04468 2.78462 D48 2.96571 0.00042 0.00000 0.02204 0.02176 2.98747 D49 0.02926 0.00160 0.00000 0.05906 0.05888 0.08814 D50 1.14849 -0.00144 0.00000 -0.00818 -0.00829 1.14020 D51 -1.78796 -0.00026 0.00000 0.02884 0.02882 -1.75913 D52 -2.87208 -0.00103 0.00000 -0.02590 -0.02605 -2.89812 D53 1.12089 0.00101 0.00000 0.01155 0.01131 1.13220 D54 -0.89341 0.00115 0.00000 0.00055 0.00053 -0.89288 D55 1.29082 -0.00100 0.00000 -0.02581 -0.02586 1.26496 D56 -0.99940 0.00104 0.00000 0.01164 0.01150 -0.98790 D57 -3.01370 0.00118 0.00000 0.00064 0.00072 -3.01298 D58 -0.83617 -0.00107 0.00000 -0.02337 -0.02361 -0.85978 D59 -3.12639 0.00097 0.00000 0.01408 0.01375 -3.11264 D60 1.14249 0.00111 0.00000 0.00308 0.00297 1.14546 D61 0.44380 -0.00046 0.00000 -0.02544 -0.02566 0.41813 D62 -1.74740 -0.00017 0.00000 -0.02729 -0.02733 -1.77472 D63 2.51178 -0.00020 0.00000 -0.02305 -0.02316 2.48862 D64 0.48455 -0.00060 0.00000 -0.03149 -0.03148 0.45308 D65 -1.23086 -0.00048 0.00000 -0.02864 -0.02864 -1.25949 D66 -0.48434 0.00060 0.00000 0.03145 0.03144 -0.45290 D67 1.23203 0.00047 0.00000 0.02823 0.02823 1.26026 D68 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D69 2.93789 -0.00118 0.00000 -0.03720 -0.03736 2.90053 D70 -2.93778 0.00118 0.00000 0.03710 0.03726 -2.90052 D71 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D72 -0.00034 0.00000 0.00000 0.00013 0.00013 -0.00021 D73 1.78442 0.00053 0.00000 -0.01229 -0.01225 1.77217 D74 -1.95156 -0.00209 0.00000 -0.03273 -0.03255 -1.98410 D75 -1.78550 -0.00053 0.00000 0.01297 0.01293 -1.77257 D76 -0.00075 0.00000 0.00000 0.00056 0.00055 -0.00019 D77 2.54646 -0.00262 0.00000 -0.01988 -0.01974 2.52672 D78 1.95108 0.00209 0.00000 0.03288 0.03271 1.98379 D79 -2.54734 0.00262 0.00000 0.02047 0.02033 -2.52702 D80 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D81 1.94303 -0.00021 0.00000 -0.01932 -0.01924 1.92379 D82 -2.70201 0.00289 0.00000 0.00971 0.01022 -2.69179 D83 -0.04855 -0.00057 0.00000 -0.02688 -0.02690 -0.07544 D84 -1.94262 0.00021 0.00000 0.01914 0.01906 -1.92356 D85 0.04876 0.00057 0.00000 0.02683 0.02685 0.07561 D86 2.70272 -0.00289 0.00000 -0.01018 -0.01070 2.69202 D87 0.07756 0.00102 0.00000 0.04308 0.04325 0.12082 D88 2.14114 0.00278 0.00000 0.06255 0.06261 2.20375 D89 -1.98530 0.00028 0.00000 0.02242 0.02244 -1.96286 D90 -0.07764 -0.00102 0.00000 -0.04307 -0.04324 -0.12088 D91 -2.14123 -0.00278 0.00000 -0.06251 -0.06258 -2.20381 D92 1.98523 -0.00027 0.00000 -0.02240 -0.02242 1.96281 D93 1.57156 0.00082 0.00000 0.00380 0.00377 1.57533 D94 0.46996 0.00106 0.00000 0.01276 0.01280 0.48276 D95 -0.47060 -0.00106 0.00000 -0.01250 -0.01254 -0.48314 D96 -1.57220 -0.00081 0.00000 -0.00355 -0.00352 -1.57572 D97 -2.59109 -0.00012 0.00000 -0.00437 -0.00440 -2.59549 D98 2.59050 0.00012 0.00000 0.00459 0.00462 2.59512 Item Value Threshold Converged? Maximum Force 0.005771 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117831 0.001800 NO RMS Displacement 0.027484 0.001200 NO Predicted change in Energy=-1.623815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.206878 1.059471 0.003663 2 6 0 -3.655693 0.474187 -1.319256 3 6 0 -3.655761 3.202185 -1.320048 4 6 0 -3.206849 2.617725 0.003195 5 1 0 -3.896471 0.697106 0.778667 6 1 0 -2.223783 0.656674 0.271428 7 1 0 -3.896334 2.980596 0.778058 8 1 0 -2.223702 3.020651 0.270578 9 6 0 -4.597320 1.134404 -2.092957 10 1 0 -5.162844 0.593431 -2.849156 11 6 0 -4.597355 2.541457 -2.093357 12 1 0 -5.162906 3.081964 -2.849869 13 1 0 -3.547312 4.281170 -1.420002 14 1 0 -3.547168 -0.604850 -1.418554 15 6 0 -1.754314 2.531839 -2.437619 16 1 0 -2.030561 3.189182 -3.244739 17 6 0 -1.754358 1.144091 -2.437440 18 1 0 -2.030807 0.486567 -3.244344 19 8 0 -0.687925 2.986535 -1.666350 20 8 0 -0.687932 0.689500 -1.666175 21 6 0 -0.070413 1.838058 -1.092768 22 1 0 1.003216 1.838035 -1.325483 23 1 0 -0.222229 1.838126 -0.005536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514632 0.000000 3 C 2.558306 2.727998 0.000000 4 C 1.558254 2.558339 1.514625 0.000000 5 H 1.098853 2.123429 3.276884 2.183051 0.000000 6 H 1.095637 2.148010 3.326107 2.209998 1.748374 7 H 2.183061 3.276999 2.123447 1.098852 2.283490 8 H 2.210001 3.326056 2.147985 1.095637 2.907778 9 C 2.516895 1.386059 2.399925 2.920190 2.988084 10 H 3.490212 2.150887 3.378619 4.007442 3.843898 11 C 2.920137 2.399909 1.386061 2.516914 3.484449 12 H 4.007389 3.378604 2.150881 3.490223 4.523017 13 H 3.538652 3.809858 1.089018 2.215503 4.219191 14 H 2.215506 1.089018 3.809858 3.538670 2.577768 15 C 3.199636 3.016606 2.305175 2.841621 4.277800 16 H 4.058510 3.704016 2.519102 3.501327 5.087224 17 C 2.841823 2.305251 3.016562 3.199692 3.889960 18 H 3.501559 2.519200 3.703778 4.058500 4.439555 19 O 3.584361 3.903846 2.995744 3.044401 4.638357 20 O 3.044721 2.995716 3.904024 3.584660 4.033860 21 C 3.412589 3.842612 3.842814 3.412659 4.409394 22 H 4.483044 4.854436 4.854586 4.483074 5.453081 23 H 3.084561 3.921080 3.921446 3.084770 3.926442 6 7 8 9 10 6 H 0.000000 7 H 2.907699 0.000000 8 H 2.363977 1.748381 0.000000 9 C 3.384113 3.484614 3.844254 0.000000 10 H 4.287205 4.523195 4.925718 1.088258 0.000000 11 C 3.844276 2.988193 3.384087 1.407053 2.164675 12 H 4.925746 3.844000 4.287175 2.164669 2.488533 13 H 4.213032 2.577746 2.489762 3.384896 4.272217 14 H 2.489746 4.219295 4.212955 2.140711 2.468381 15 C 3.328000 3.889757 2.791700 3.186582 3.942698 16 H 4.337552 4.439314 3.524650 3.483814 4.087249 17 C 2.792114 4.277878 3.327930 2.863773 3.477142 18 H 3.525171 5.087248 4.337449 2.886585 3.158679 19 O 3.397366 4.033491 2.472137 4.346924 5.210650 20 O 2.472695 4.638667 3.397627 3.957701 4.629634 21 C 2.809573 4.409427 2.809607 4.689178 5.528729 22 H 3.789361 5.453065 3.789326 5.696501 6.472319 23 H 2.340674 3.926614 2.341046 4.898364 5.834819 11 12 13 14 15 11 C 0.000000 12 H 1.088259 0.000000 13 H 2.140700 2.468351 0.000000 14 H 3.384893 4.272221 4.886020 0.000000 15 C 2.863825 3.477224 2.703802 3.753884 0.000000 16 H 2.886808 3.158956 2.612017 4.475458 1.076965 17 C 3.186480 3.942543 3.753815 2.703903 1.387748 18 H 3.483463 4.086776 4.475156 2.612289 2.215941 19 O 3.957786 4.629825 3.148470 4.597252 1.392404 20 O 4.346932 5.210605 4.597472 3.148315 2.264180 21 C 4.689259 5.528850 4.262007 4.261662 2.263951 22 H 5.696563 6.472416 5.165767 5.165496 3.053225 23 H 4.898510 5.835036 4.361806 4.361190 2.956949 16 17 18 19 20 16 H 0.000000 17 C 2.215946 0.000000 18 H 2.702615 1.076966 0.000000 19 O 2.082078 2.264168 3.247035 0.000000 20 O 3.246987 1.392396 2.082093 2.297035 0.000000 21 C 3.209157 2.263935 3.209197 1.424541 1.424539 22 H 3.835746 3.053231 3.835856 2.072487 2.072483 23 H 3.948145 2.956901 3.948106 2.072202 2.072184 21 22 23 21 C 0.000000 22 H 1.098561 0.000000 23 H 1.097781 1.801104 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771073 0.778743 1.417667 2 6 0 1.183450 1.364011 0.082933 3 6 0 1.183626 -1.363987 0.082213 4 6 0 0.771105 -0.779511 1.417242 5 1 0 1.481622 1.141162 2.173479 6 1 0 -0.204336 1.181502 1.712254 7 1 0 1.481577 -1.142328 2.172935 8 1 0 -0.204328 -1.182475 1.711469 9 6 0 2.103559 0.703816 -0.716256 10 1 0 2.648129 1.244795 -1.487679 11 6 0 2.103650 -0.703237 -0.716618 12 1 0 2.648289 -1.243739 -1.488326 13 1 0 1.072531 -2.442980 -0.014704 14 1 0 1.072195 2.443040 -0.013384 15 6 0 -0.747756 -0.693762 -0.982865 16 1 0 -0.493692 -1.351114 -1.797232 17 6 0 -0.747773 0.693986 -0.982725 18 1 0 -0.493564 1.351501 -1.796917 19 8 0 -1.792593 -1.148486 -0.182659 20 8 0 -1.792690 1.148550 -0.182546 21 6 0 -2.394214 -0.000021 0.407593 22 1 0 -3.473816 -0.000055 0.204379 23 1 0 -2.212670 -0.000052 1.490259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097786 1.0247984 0.9593797 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 652.1176120035 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000003 -0.005308 -0.000011 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) = -500.488546723 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470119 0.000035690 0.000447452 2 6 0.000989787 -0.000056578 -0.000513652 3 6 0.000992085 0.000059000 -0.000511266 4 6 -0.000471010 -0.000036190 0.000448808 5 1 0.000005204 0.000012142 0.000042067 6 1 -0.000231826 -0.000223928 -0.000409948 7 1 0.000004434 -0.000013224 0.000041546 8 1 -0.000233276 0.000222467 -0.000408015 9 6 -0.001318732 0.000252081 0.000000239 10 1 -0.000001674 0.000009071 -0.000053766 11 6 -0.001321688 -0.000250825 -0.000004347 12 1 -0.000002049 -0.000008885 -0.000053174 13 1 -0.000296926 0.000082125 0.000329278 14 1 -0.000295981 -0.000081571 0.000327596 15 6 -0.000533958 0.001380684 0.001106369 16 1 0.000288960 -0.000357226 -0.000553295 17 6 -0.000534893 -0.001381634 0.001109775 18 1 0.000291936 0.000356405 -0.000551733 19 8 0.001353273 -0.000042093 -0.000357814 20 8 0.001350716 0.000041034 -0.000355238 21 6 0.000132118 -0.000001107 -0.000640971 22 1 0.000049522 -0.000000229 0.000215477 23 1 0.000254095 0.000002794 0.000344611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381634 RMS 0.000543236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013370 RMS 0.000248920 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06222 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16225 Eigenvalues --- 0.16913 0.18888 0.23043 0.23905 0.25520 Eigenvalues --- 0.26042 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30982 0.32069 0.33289 0.33977 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40707 0.40977 0.43201 Eigenvectors required to have negative eigenvalues: R11 R7 D79 D77 D86 1 -0.55809 -0.55807 0.17997 -0.17997 -0.14543 D82 R20 D73 D75 D23 1 0.14543 0.13256 0.11206 -0.11197 0.10536 RFO step: Lambda0=3.136822227D-06 Lambda=-2.23803597D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857741 RMS(Int)= 0.00007697 Iteration 2 RMS(Cart)= 0.00006892 RMS(Int)= 0.00004372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R2 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R3 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R4 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R5 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R6 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R7 4.35629 0.00064 0.00000 0.02337 0.02340 4.37969 R8 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R9 2.61928 0.00101 0.00000 0.00046 0.00046 2.61973 R10 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R11 4.35615 0.00064 0.00000 0.02351 0.02353 4.37968 R12 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 4.42323 0.00052 0.00000 0.00005 0.00003 4.42326 R15 4.42394 0.00052 0.00000 -0.00059 -0.00061 4.42333 R16 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R17 2.65894 -0.00009 0.00000 0.00190 0.00189 2.66083 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R20 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R21 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R22 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R23 2.63125 0.00053 0.00000 0.00104 0.00110 2.63235 R24 2.69199 -0.00013 0.00000 0.00080 0.00076 2.69276 R25 2.69199 -0.00013 0.00000 0.00080 0.00076 2.69275 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07451 0.00027 0.00000 0.00176 0.00179 2.07629 A1 1.96727 0.00007 0.00000 0.00048 0.00049 1.96776 A2 1.87825 -0.00003 0.00000 0.00160 0.00161 1.87986 A3 1.91482 0.00000 0.00000 -0.00493 -0.00495 1.90987 A4 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A5 1.94732 -0.00006 0.00000 0.00253 0.00253 1.94986 A6 1.84366 0.00003 0.00000 0.00028 0.00029 1.84396 A7 2.09994 -0.00011 0.00000 -0.00060 -0.00060 2.09933 A8 2.01860 0.00000 0.00000 -0.00182 -0.00181 2.01679 A9 1.63782 -0.00025 0.00000 -0.00364 -0.00365 1.63416 A10 2.08147 -0.00005 0.00000 -0.00067 -0.00071 2.08076 A11 1.72252 0.00058 0.00000 0.00442 0.00444 1.72696 A12 1.73302 0.00002 0.00000 0.00628 0.00628 1.73930 A13 2.09997 -0.00011 0.00000 -0.00062 -0.00062 2.09935 A14 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01679 A15 1.63771 -0.00025 0.00000 -0.00357 -0.00359 1.63412 A16 2.08145 -0.00005 0.00000 -0.00065 -0.00068 2.08076 A17 1.72263 0.00058 0.00000 0.00434 0.00435 1.72698 A18 1.73299 0.00002 0.00000 0.00629 0.00629 1.73927 A19 1.96723 0.00007 0.00000 0.00051 0.00052 1.96775 A20 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A21 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A22 1.87828 -0.00003 0.00000 0.00157 0.00159 1.87987 A23 1.91479 0.00000 0.00000 -0.00490 -0.00493 1.90986 A24 1.84368 0.00003 0.00000 0.00026 0.00027 1.84395 A25 2.15652 0.00021 0.00000 -0.00172 -0.00174 2.15477 A26 2.15631 0.00021 0.00000 -0.00151 -0.00154 2.15476 A27 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A28 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A29 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A30 2.06749 -0.00011 0.00000 0.00026 0.00025 2.06774 A31 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A32 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A33 1.54505 0.00016 0.00000 -0.00004 -0.00008 1.54497 A34 1.86577 -0.00010 0.00000 -0.00146 -0.00146 1.86430 A35 1.84235 0.00054 0.00000 0.01946 0.01949 1.86184 A36 2.22743 -0.00024 0.00000 -0.00794 -0.00794 2.21949 A37 1.99572 0.00010 0.00000 -0.00077 -0.00084 1.99489 A38 1.90340 -0.00017 0.00000 -0.00079 -0.00090 1.90250 A39 1.86574 -0.00010 0.00000 -0.00143 -0.00144 1.86430 A40 1.54508 0.00016 0.00000 -0.00002 -0.00006 1.54502 A41 1.84226 0.00054 0.00000 0.01952 0.01955 1.86181 A42 2.22742 -0.00024 0.00000 -0.00794 -0.00794 2.21948 A43 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90250 A44 1.99575 0.00010 0.00000 -0.00081 -0.00087 1.99488 A45 1.86685 -0.00004 0.00000 -0.00116 -0.00139 1.86546 A46 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A47 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87363 A48 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A49 1.91641 -0.00023 0.00000 0.00258 0.00270 1.91911 A50 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A51 1.91639 -0.00023 0.00000 0.00260 0.00272 1.91911 A52 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91989 A53 1.05862 -0.00018 0.00000 0.00268 0.00267 1.06129 A54 1.80844 0.00013 0.00000 0.01425 0.01420 1.82265 A55 1.80809 0.00013 0.00000 0.01451 0.01447 1.82256 D1 -0.56761 -0.00029 0.00000 0.00040 0.00040 -0.56721 D2 3.00384 0.00011 0.00000 0.00814 0.00814 3.01198 D3 1.21960 0.00022 0.00000 0.00324 0.00325 1.22286 D4 1.53636 -0.00027 0.00000 0.00183 0.00183 1.53818 D5 -1.17538 0.00012 0.00000 0.00957 0.00957 -1.16581 D6 -2.95962 0.00023 0.00000 0.00467 0.00468 -2.95494 D7 -2.74907 -0.00025 0.00000 0.00049 0.00050 -2.74857 D8 0.82238 0.00014 0.00000 0.00824 0.00824 0.83063 D9 -0.96186 0.00025 0.00000 0.00334 0.00336 -0.95850 D10 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D11 2.08747 0.00000 0.00000 0.00229 0.00231 2.08978 D12 -2.16348 0.00000 0.00000 0.00412 0.00415 -2.15934 D13 -2.08727 0.00000 0.00000 -0.00239 -0.00240 -2.08967 D14 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D15 2.03235 0.00000 0.00000 0.00177 0.00178 2.03413 D16 2.16371 0.00000 0.00000 -0.00424 -0.00427 2.15945 D17 -2.03209 0.00000 0.00000 -0.00191 -0.00192 -2.03401 D18 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00006 D19 1.77442 0.00015 0.00000 0.00499 0.00496 1.77937 D20 -0.41850 0.00011 0.00000 0.00620 0.00617 -0.41232 D21 -2.48896 0.00013 0.00000 0.00463 0.00460 -2.48435 D22 -2.78459 0.00015 0.00000 -0.00186 -0.00187 -2.78646 D23 0.59925 0.00025 0.00000 -0.00044 -0.00045 0.59880 D24 -0.08814 -0.00025 0.00000 -0.01015 -0.01015 -0.09829 D25 -2.98748 -0.00015 0.00000 -0.00874 -0.00874 -2.99622 D26 1.75911 0.00012 0.00000 -0.00013 -0.00012 1.75899 D27 -1.14023 0.00022 0.00000 0.00128 0.00129 -1.13894 D28 -1.13178 -0.00004 0.00000 -0.00127 -0.00126 -1.13303 D29 2.89855 0.00017 0.00000 0.00751 0.00753 2.90608 D30 0.89328 -0.00003 0.00000 0.00640 0.00639 0.89967 D31 0.98830 -0.00011 0.00000 -0.00193 -0.00193 0.98637 D32 -1.26456 0.00010 0.00000 0.00686 0.00686 -1.25770 D33 3.01335 -0.00010 0.00000 0.00574 0.00572 3.01907 D34 3.11304 0.00001 0.00000 0.00040 0.00042 3.11346 D35 0.86018 0.00022 0.00000 0.00918 0.00921 0.86939 D36 -1.14509 0.00002 0.00000 0.00807 0.00807 -1.13702 D37 0.56747 0.00029 0.00000 -0.00034 -0.00034 0.56713 D38 -1.53651 0.00027 0.00000 -0.00175 -0.00176 -1.53827 D39 2.74890 0.00025 0.00000 -0.00040 -0.00041 2.74849 D40 -3.00395 -0.00011 0.00000 -0.00807 -0.00807 -3.01202 D41 1.17525 -0.00012 0.00000 -0.00948 -0.00948 1.16577 D42 -0.82253 -0.00014 0.00000 -0.00813 -0.00813 -0.83066 D43 -1.21980 -0.00022 0.00000 -0.00312 -0.00314 -1.22294 D44 2.95940 -0.00023 0.00000 -0.00454 -0.00455 2.95485 D45 0.96162 -0.00025 0.00000 -0.00318 -0.00320 0.95842 D46 -0.59923 -0.00025 0.00000 0.00044 0.00044 -0.59879 D47 2.78462 -0.00015 0.00000 0.00185 0.00186 2.78648 D48 2.98747 0.00015 0.00000 0.00872 0.00872 2.99618 D49 0.08814 0.00025 0.00000 0.01013 0.01013 0.09827 D50 1.14020 -0.00022 0.00000 -0.00127 -0.00128 1.13892 D51 -1.75913 -0.00012 0.00000 0.00014 0.00013 -1.75900 D52 -2.89812 -0.00018 0.00000 -0.00785 -0.00787 -2.90599 D53 1.13220 0.00004 0.00000 0.00094 0.00093 1.13314 D54 -0.89288 0.00003 0.00000 -0.00671 -0.00671 -0.89959 D55 1.26496 -0.00010 0.00000 -0.00718 -0.00718 1.25778 D56 -0.98790 0.00011 0.00000 0.00162 0.00162 -0.98627 D57 -3.01298 0.00010 0.00000 -0.00603 -0.00602 -3.01900 D58 -0.85978 -0.00023 0.00000 -0.00951 -0.00953 -0.86931 D59 -3.11264 -0.00001 0.00000 -0.00071 -0.00073 -3.11337 D60 1.14546 -0.00002 0.00000 -0.00836 -0.00837 1.13710 D61 0.41813 -0.00011 0.00000 -0.00593 -0.00591 0.41222 D62 -1.77472 -0.00015 0.00000 -0.00478 -0.00474 -1.77947 D63 2.48862 -0.00013 0.00000 -0.00439 -0.00437 2.48426 D64 0.45308 -0.00014 0.00000 -0.00681 -0.00679 0.44629 D65 -1.25949 -0.00019 0.00000 -0.01647 -0.01648 -1.27598 D66 -0.45290 0.00014 0.00000 0.00668 0.00666 -0.44624 D67 1.26026 0.00019 0.00000 0.01589 0.01590 1.27616 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D69 2.90053 -0.00009 0.00000 -0.00130 -0.00130 2.89923 D70 -2.90052 0.00009 0.00000 0.00130 0.00130 -2.89922 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -0.00021 0.00000 0.00000 0.00016 0.00016 -0.00005 D73 1.77217 0.00001 0.00000 -0.00479 -0.00481 1.76736 D74 -1.98410 -0.00049 0.00000 -0.02141 -0.02143 -2.00553 D75 -1.77257 -0.00001 0.00000 0.00516 0.00518 -1.76740 D76 -0.00019 0.00000 0.00000 0.00021 0.00021 0.00001 D77 2.52672 -0.00050 0.00000 -0.01641 -0.01641 2.51031 D78 1.98379 0.00049 0.00000 0.02167 0.02168 2.00547 D79 -2.52702 0.00050 0.00000 0.01671 0.01671 -2.51031 D80 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D81 1.92379 -0.00006 0.00000 -0.01633 -0.01628 1.90751 D82 -2.69179 0.00041 0.00000 -0.00725 -0.00722 -2.69901 D83 -0.07544 -0.00013 0.00000 -0.02415 -0.02415 -0.09960 D84 -1.92356 0.00006 0.00000 0.01614 0.01609 -1.90747 D85 0.07561 0.00013 0.00000 0.02400 0.02401 0.09962 D86 2.69202 -0.00041 0.00000 0.00702 0.00699 2.69901 D87 0.12082 0.00025 0.00000 0.03856 0.03858 0.15940 D88 2.20375 0.00038 0.00000 0.03719 0.03714 2.24089 D89 -1.96286 0.00043 0.00000 0.03495 0.03491 -1.92795 D90 -0.12088 -0.00025 0.00000 -0.03850 -0.03852 -0.15940 D91 -2.20381 -0.00038 0.00000 -0.03714 -0.03709 -2.24090 D92 1.96281 -0.00043 0.00000 -0.03491 -0.03487 1.92794 D93 1.57533 0.00002 0.00000 0.00421 0.00421 1.57954 D94 0.48276 0.00017 0.00000 -0.00281 -0.00294 0.47981 D95 -0.48314 -0.00017 0.00000 0.00313 0.00327 -0.47988 D96 -1.57572 -0.00002 0.00000 -0.00389 -0.00389 -1.57960 D97 -2.59549 -0.00007 0.00000 0.00366 0.00373 -2.59176 D98 2.59512 0.00007 0.00000 -0.00335 -0.00342 2.59170 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043410 0.001800 NO RMS Displacement 0.008564 0.001200 NO Predicted change in Energy=-1.122036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212078 1.059332 0.004681 2 6 0 -3.662366 0.473262 -1.317817 3 6 0 -3.662355 3.203126 -1.318534 4 6 0 -3.212033 2.617757 0.004258 5 1 0 -3.899024 0.696900 0.782094 6 1 0 -2.228680 0.653982 0.266900 7 1 0 -3.898910 2.980652 0.781515 8 1 0 -2.228598 3.023195 0.266202 9 6 0 -4.604796 1.133966 -2.090558 10 1 0 -5.170362 0.593609 -2.847245 11 6 0 -4.604793 2.542018 -2.090922 12 1 0 -5.170355 3.081982 -2.847892 13 1 0 -3.560375 4.283263 -1.413303 14 1 0 -3.560412 -0.606928 -1.411997 15 6 0 -1.745822 2.532311 -2.435812 16 1 0 -2.025042 3.182958 -3.247728 17 6 0 -1.745852 1.143479 -2.435493 18 1 0 -2.025091 0.492479 -3.247120 19 8 0 -0.664953 2.986090 -1.683345 20 8 0 -0.664996 0.690003 -1.682832 21 6 0 -0.058743 1.838164 -1.095771 22 1 0 1.018835 1.838096 -1.307045 23 1 0 -0.228897 1.838406 -0.010300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515003 0.000000 3 C 2.559199 2.729864 0.000000 4 C 1.558425 2.559206 1.515001 0.000000 5 H 1.098919 2.125005 3.278692 2.183271 0.000000 6 H 1.095509 2.144631 3.326734 2.211872 1.748518 7 H 2.183273 3.278742 2.125009 1.098919 2.283752 8 H 2.211874 3.326704 2.144626 1.095508 2.910003 9 C 2.516994 1.386302 2.401175 2.920561 2.990195 10 H 3.490738 2.151206 3.379441 4.007904 3.846956 11 C 2.920541 2.401169 1.386303 2.517002 3.486658 12 H 4.007884 3.379435 2.151203 3.490744 4.525671 13 H 3.539169 3.812561 1.089071 2.214663 4.218583 14 H 2.214663 1.089071 3.812564 3.539172 2.574619 15 C 3.205554 3.027001 2.317628 2.847985 4.284849 16 H 4.061650 3.707808 2.530413 3.507679 5.092323 17 C 2.848043 2.317632 3.026999 3.205552 3.897236 18 H 3.507773 2.530465 3.707788 4.061663 4.448368 19 O 3.612433 3.928409 3.027310 3.077546 4.666689 20 O 3.077618 3.027282 3.928442 3.612465 4.066306 21 C 3.429445 3.859839 3.859891 3.429441 4.424547 22 H 4.497524 4.876118 4.876164 4.497514 5.463713 23 H 3.083270 3.919429 3.919511 3.083294 3.924380 6 7 8 9 10 6 H 0.000000 7 H 2.909964 0.000000 8 H 2.369214 1.748514 0.000000 9 C 3.381408 3.486736 3.843152 0.000000 10 H 4.284278 4.525755 4.924470 1.088313 0.000000 11 C 3.843165 2.990245 3.381400 1.408052 2.165222 12 H 4.924486 3.847004 4.284270 2.165220 2.488372 13 H 4.215231 2.574612 2.486390 3.386379 4.273381 14 H 2.486383 4.218626 4.215196 2.140536 2.468434 15 C 3.326548 3.897177 2.788354 3.201298 3.956680 16 H 4.334720 4.448271 3.523444 3.491783 4.093672 17 C 2.788486 4.284858 3.326489 2.879693 3.492730 18 H 3.523616 5.092358 4.334671 2.898969 3.172201 19 O 3.418687 4.066207 2.499419 4.372477 5.232335 20 O 2.499572 4.666721 3.418680 3.985645 4.654403 21 C 2.822726 4.424518 2.822683 4.706601 5.544837 22 H 3.798128 5.463674 3.798077 5.721444 6.498240 23 H 2.340691 3.924372 2.340723 4.896142 5.832311 11 12 13 14 15 11 C 0.000000 12 H 1.088313 0.000000 13 H 2.140540 2.468432 0.000000 14 H 3.386375 4.273379 4.890191 0.000000 15 C 2.879716 3.492760 2.721021 3.767726 0.000000 16 H 2.898987 3.172233 2.633065 4.482243 1.077271 17 C 3.201279 3.956651 3.767705 2.721047 1.388832 18 H 3.491744 4.093605 4.482190 2.633170 2.212946 19 O 3.985682 4.654461 3.184186 4.622455 1.392982 20 O 4.372471 5.232321 4.622486 3.184150 2.264787 21 C 4.706624 5.544870 4.282610 4.282541 2.263577 22 H 5.721465 6.498272 5.192234 5.192173 3.065840 23 H 4.896175 5.832359 4.363998 4.363875 2.943751 16 17 18 19 20 16 H 0.000000 17 C 2.212950 0.000000 18 H 2.690480 1.077272 0.000000 19 O 2.082281 2.264793 3.242448 0.000000 20 O 3.242444 1.392978 2.082275 2.296087 0.000000 21 C 3.210252 2.263576 3.210249 1.424945 1.424941 22 H 3.852284 3.065841 3.852280 2.072350 2.072347 23 H 3.938895 2.943745 3.938888 2.075187 2.075181 21 22 23 21 C 0.000000 22 H 1.098095 0.000000 23 H 1.098726 1.799550 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787438 0.779128 1.416255 2 6 0 1.194016 1.364932 0.079556 3 6 0 1.194057 -1.364932 0.079406 4 6 0 0.787422 -0.779296 1.416158 5 1 0 1.499544 1.141736 2.170604 6 1 0 -0.186826 1.184513 1.710558 7 1 0 1.499475 -1.142015 2.170503 8 1 0 -0.186864 -1.184701 1.710354 9 6 0 2.110568 0.704087 -0.723594 10 1 0 2.650952 1.244298 -1.498567 11 6 0 2.110592 -0.703965 -0.723665 12 1 0 2.650993 -1.244075 -1.498697 13 1 0 1.089049 -2.445090 -0.011737 14 1 0 1.088992 2.445100 -0.011448 15 6 0 -0.758168 -0.694390 -0.974440 16 1 0 -0.505756 -1.345200 -1.794957 17 6 0 -0.758165 0.694442 -0.974411 18 1 0 -0.505762 1.345279 -1.794910 19 8 0 -1.813718 -1.148035 -0.186774 20 8 0 -1.813722 1.148052 -0.186740 21 6 0 -2.400328 0.000000 0.420161 22 1 0 -3.484266 0.000002 0.244405 23 1 0 -2.194603 -0.000012 1.499455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093600 1.0139482 0.9497368 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 650.6377385660 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000084 -0.002114 0.000011 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) = -500.488665578 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000001084 0.000014325 0.000014924 2 6 -0.000352819 0.000045332 -0.000026148 3 6 -0.000351849 -0.000046747 -0.000026241 4 6 -0.000000593 -0.000014090 0.000016789 5 1 -0.000023395 0.000002913 -0.000048400 6 1 0.000009749 0.000089365 0.000076828 7 1 -0.000023992 -0.000003411 -0.000048312 8 1 0.000010055 -0.000089355 0.000076918 9 6 0.000039903 -0.000062723 0.000007374 10 1 -0.000015865 -0.000007219 0.000024606 11 6 0.000040856 0.000064751 0.000005955 12 1 -0.000015964 0.000007309 0.000024782 13 1 0.000033799 -0.000005951 0.000011698 14 1 0.000035247 0.000006148 0.000010918 15 6 0.000281993 -0.000242781 0.000052069 16 1 -0.000050322 0.000006369 0.000045459 17 6 0.000282245 0.000244015 0.000053778 18 1 -0.000052064 -0.000006538 0.000046506 19 8 0.000162228 -0.000158524 0.000209880 20 8 0.000164842 0.000155932 0.000211031 21 6 0.000090803 0.000000103 -0.000599901 22 1 -0.000070489 0.000000204 -0.000028828 23 1 -0.000195451 0.000000571 -0.000111684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599901 RMS 0.000132620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322303 RMS 0.000061836 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16217 Eigenvalues --- 0.16905 0.18875 0.22982 0.23902 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29808 0.30385 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40705 0.40969 0.43202 Eigenvectors required to have negative eigenvalues: R11 R7 D77 D79 D82 1 -0.56339 -0.56328 -0.17306 0.17297 0.14704 D86 R20 D75 D73 D23 1 -0.14697 0.13293 -0.11390 0.11386 0.10521 RFO step: Lambda0=2.370920940D-06 Lambda=-7.95129277D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185961 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 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 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R2 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R3 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R4 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R5 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 4.37969 0.00023 0.00000 -0.00228 -0.00228 4.37741 R8 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86321 R9 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R10 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R11 4.37968 0.00024 0.00000 -0.00247 -0.00247 4.37721 R12 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R13 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R14 4.42326 0.00003 0.00000 0.01172 0.01172 4.43499 R15 4.42333 0.00003 0.00000 0.01162 0.01162 4.43495 R16 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R17 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R18 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R19 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R20 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R21 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R22 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R23 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63217 R24 2.69276 -0.00032 0.00000 -0.00113 -0.00113 2.69163 R25 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96758 A2 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A3 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A4 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A5 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A6 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A7 2.09933 0.00002 0.00000 -0.00031 -0.00031 2.09903 A8 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A9 1.63416 -0.00006 0.00000 0.00080 0.00080 1.63497 A10 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A11 1.72696 0.00007 0.00000 0.00044 0.00044 1.72740 A12 1.73930 -0.00002 0.00000 0.00046 0.00046 1.73976 A13 2.09935 0.00002 0.00000 -0.00034 -0.00034 2.09901 A14 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A15 1.63412 -0.00006 0.00000 0.00088 0.00088 1.63500 A16 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A17 1.72698 0.00007 0.00000 0.00046 0.00046 1.72744 A18 1.73927 -0.00002 0.00000 0.00047 0.00047 1.73974 A19 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A20 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A21 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A22 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87965 A23 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A24 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A25 2.15477 0.00002 0.00000 0.00105 0.00104 2.15582 A26 2.15476 0.00002 0.00000 0.00106 0.00106 2.15582 A27 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A28 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06752 A29 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A30 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A31 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A32 2.09016 0.00002 0.00000 0.00030 0.00030 2.09045 A33 1.54497 -0.00007 0.00000 -0.00027 -0.00027 1.54470 A34 1.86430 -0.00002 0.00000 -0.00003 -0.00003 1.86427 A35 1.86184 0.00011 0.00000 0.00299 0.00299 1.86483 A36 2.21949 0.00003 0.00000 -0.00103 -0.00103 2.21845 A37 1.99489 -0.00001 0.00000 -0.00016 -0.00016 1.99472 A38 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A39 1.86430 -0.00001 0.00000 -0.00007 -0.00007 1.86423 A40 1.54502 -0.00007 0.00000 -0.00036 -0.00036 1.54466 A41 1.86181 0.00011 0.00000 0.00300 0.00300 1.86482 A42 2.21948 0.00003 0.00000 -0.00100 -0.00100 2.21848 A43 1.90250 -0.00002 0.00000 -0.00025 -0.00025 1.90224 A44 1.99488 -0.00001 0.00000 -0.00014 -0.00014 1.99474 A45 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A46 1.86547 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A47 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A49 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A50 1.91579 -0.00001 0.00000 0.00037 0.00038 1.91617 A51 1.91911 -0.00013 0.00000 -0.00111 -0.00112 1.91799 A52 1.91989 0.00011 0.00000 0.00079 0.00079 1.92069 A53 1.06129 -0.00005 0.00000 -0.00403 -0.00402 1.05727 A54 1.82265 0.00011 0.00000 0.00104 0.00104 1.82368 A55 1.82256 0.00011 0.00000 0.00113 0.00113 1.82369 D1 -0.56721 0.00000 0.00000 -0.00122 -0.00122 -0.56843 D2 3.01198 -0.00001 0.00000 0.00059 0.00059 3.01257 D3 1.22286 0.00005 0.00000 -0.00026 -0.00026 1.22259 D4 1.53818 -0.00002 0.00000 -0.00112 -0.00112 1.53706 D5 -1.16581 -0.00002 0.00000 0.00068 0.00068 -1.16513 D6 -2.95494 0.00003 0.00000 -0.00017 -0.00017 -2.95511 D7 -2.74857 0.00001 0.00000 -0.00049 -0.00049 -2.74905 D8 0.83063 0.00001 0.00000 0.00131 0.00132 0.83194 D9 -0.95850 0.00006 0.00000 0.00046 0.00047 -0.95804 D10 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D11 2.08978 -0.00001 0.00000 -0.00028 -0.00028 2.08950 D12 -2.15934 0.00001 0.00000 -0.00015 -0.00015 -2.15948 D13 -2.08967 0.00001 0.00000 0.00009 0.00009 -2.08958 D14 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D15 2.03413 0.00002 0.00000 0.00003 0.00003 2.03416 D16 2.15945 -0.00001 0.00000 -0.00004 -0.00004 2.15941 D17 -2.03401 -0.00002 0.00000 -0.00024 -0.00023 -2.03425 D18 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D19 1.77937 -0.00005 0.00000 -0.00531 -0.00531 1.77406 D20 -0.41232 -0.00004 0.00000 -0.00495 -0.00495 -0.41727 D21 -2.48435 -0.00004 0.00000 -0.00506 -0.00505 -2.48941 D22 -2.78646 0.00000 0.00000 0.00211 0.00211 -2.78435 D23 0.59880 -0.00001 0.00000 0.00131 0.00132 0.60012 D24 -0.09829 0.00001 0.00000 0.00015 0.00015 -0.09815 D25 -2.99622 0.00000 0.00000 -0.00064 -0.00064 -2.99687 D26 1.75899 0.00003 0.00000 0.00096 0.00096 1.75995 D27 -1.13894 0.00002 0.00000 0.00017 0.00017 -1.13877 D28 -1.13303 -0.00002 0.00000 0.00006 0.00006 -1.13297 D29 2.90608 -0.00002 0.00000 0.00127 0.00127 2.90736 D30 0.89967 0.00000 0.00000 0.00120 0.00120 0.90088 D31 0.98637 0.00000 0.00000 0.00000 0.00000 0.98637 D32 -1.25770 0.00000 0.00000 0.00121 0.00121 -1.25649 D33 3.01907 0.00002 0.00000 0.00114 0.00114 3.02022 D34 3.11346 0.00001 0.00000 0.00022 0.00022 3.11368 D35 0.86939 0.00001 0.00000 0.00143 0.00143 0.87082 D36 -1.13702 0.00003 0.00000 0.00136 0.00136 -1.13566 D37 0.56713 0.00000 0.00000 0.00136 0.00136 0.56849 D38 -1.53827 0.00002 0.00000 0.00128 0.00128 -1.53699 D39 2.74849 -0.00001 0.00000 0.00064 0.00064 2.74913 D40 -3.01202 0.00001 0.00000 -0.00056 -0.00056 -3.01257 D41 1.16577 0.00002 0.00000 -0.00064 -0.00064 1.16513 D42 -0.83066 -0.00001 0.00000 -0.00128 -0.00128 -0.83194 D43 -1.22294 -0.00005 0.00000 0.00035 0.00035 -1.22259 D44 2.95485 -0.00003 0.00000 0.00026 0.00026 2.95511 D45 0.95842 -0.00006 0.00000 -0.00037 -0.00038 0.95804 D46 -0.59879 0.00001 0.00000 -0.00138 -0.00138 -0.60017 D47 2.78648 0.00000 0.00000 -0.00216 -0.00216 2.78432 D48 2.99618 0.00000 0.00000 0.00070 0.00070 2.99688 D49 0.09827 -0.00001 0.00000 -0.00008 -0.00008 0.09819 D50 1.13892 -0.00002 0.00000 -0.00013 -0.00013 1.13878 D51 -1.75900 -0.00003 0.00000 -0.00091 -0.00091 -1.75991 D52 -2.90599 0.00002 0.00000 -0.00138 -0.00138 -2.90737 D53 1.13314 0.00002 0.00000 -0.00017 -0.00018 1.13296 D54 -0.89959 0.00000 0.00000 -0.00131 -0.00131 -0.90089 D55 1.25778 0.00000 0.00000 -0.00131 -0.00131 1.25647 D56 -0.98627 0.00000 0.00000 -0.00010 -0.00010 -0.98638 D57 -3.01900 -0.00002 0.00000 -0.00123 -0.00124 -3.02023 D58 -0.86931 -0.00001 0.00000 -0.00153 -0.00153 -0.87084 D59 -3.11337 -0.00001 0.00000 -0.00033 -0.00033 -3.11369 D60 1.13710 -0.00003 0.00000 -0.00146 -0.00146 1.13564 D61 0.41222 0.00004 0.00000 0.00513 0.00513 0.41735 D62 -1.77947 0.00005 0.00000 0.00547 0.00547 -1.77400 D63 2.48426 0.00004 0.00000 0.00523 0.00523 2.48948 D64 0.44629 0.00004 0.00000 0.00506 0.00506 0.45135 D65 -1.27598 -0.00002 0.00000 0.00500 0.00500 -1.27097 D66 -0.44624 -0.00004 0.00000 -0.00514 -0.00514 -0.45139 D67 1.27616 0.00002 0.00000 -0.00524 -0.00524 1.27092 D68 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D69 2.89923 0.00001 0.00000 0.00076 0.00076 2.89999 D70 -2.89922 -0.00001 0.00000 -0.00074 -0.00074 -2.89996 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D73 1.76736 -0.00010 0.00000 -0.00095 -0.00095 1.76641 D74 -2.00553 -0.00011 0.00000 -0.00330 -0.00330 -2.00883 D75 -1.76740 0.00010 0.00000 0.00091 0.00091 -1.76648 D76 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D77 2.51031 -0.00001 0.00000 -0.00244 -0.00244 2.50787 D78 2.00547 0.00011 0.00000 0.00339 0.00338 2.00885 D79 -2.51031 0.00001 0.00000 0.00238 0.00238 -2.50792 D80 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D81 1.90751 0.00008 0.00000 0.00183 0.00183 1.90934 D82 -2.69901 0.00005 0.00000 0.00291 0.00291 -2.69610 D83 -0.09960 0.00005 0.00000 0.00045 0.00044 -0.09915 D84 -1.90747 -0.00008 0.00000 -0.00186 -0.00187 -1.90934 D85 0.09962 -0.00005 0.00000 -0.00051 -0.00051 0.09911 D86 2.69901 -0.00004 0.00000 -0.00286 -0.00286 2.69615 D87 0.15940 -0.00006 0.00000 -0.00066 -0.00067 0.15873 D88 2.24089 0.00002 0.00000 0.00040 0.00040 2.24128 D89 -1.92795 0.00007 0.00000 0.00091 0.00091 -1.92704 D90 -0.15940 0.00006 0.00000 0.00069 0.00069 -0.15872 D91 -2.24090 -0.00002 0.00000 -0.00038 -0.00038 -2.24127 D92 1.92794 -0.00007 0.00000 -0.00088 -0.00089 1.92706 D93 1.57954 0.00002 0.00000 -0.00216 -0.00215 1.57738 D94 0.47981 0.00003 0.00000 0.00171 0.00171 0.48152 D95 -0.47988 -0.00003 0.00000 -0.00164 -0.00164 -0.48151 D96 -1.57960 -0.00002 0.00000 0.00223 0.00222 -1.57738 D97 -2.59176 -0.00001 0.00000 -0.00189 -0.00189 -2.59365 D98 2.59170 0.00001 0.00000 0.00197 0.00197 2.59367 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009821 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.790105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.214169 1.059423 0.005565 2 6 0 -3.662258 0.473547 -1.317923 3 6 0 -3.662152 3.202825 -1.318657 4 6 0 -3.214136 2.617617 0.005156 5 1 0 -3.902491 0.696715 0.781575 6 1 0 -2.230897 0.654908 0.269602 7 1 0 -3.902478 2.980762 0.780943 8 1 0 -2.230857 3.022227 0.269022 9 6 0 -4.604571 1.134120 -2.091317 10 1 0 -5.170271 0.593504 -2.847702 11 6 0 -4.604533 2.541910 -2.091687 12 1 0 -5.170202 3.082159 -2.848356 13 1 0 -3.560403 4.283045 -1.412785 14 1 0 -3.560562 -0.606726 -1.411500 15 6 0 -1.745718 2.532479 -2.433674 16 1 0 -2.025186 3.182226 -3.246244 17 6 0 -1.745715 1.143289 -2.433331 18 1 0 -2.025235 0.493117 -3.245540 19 8 0 -0.662959 2.985914 -1.683881 20 8 0 -0.662986 0.690213 -1.683295 21 6 0 -0.055418 1.838208 -1.098707 22 1 0 1.021624 1.838137 -1.312242 23 1 0 -0.224123 1.838486 -0.013086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515142 0.000000 3 C 2.558990 2.729279 0.000000 4 C 1.558194 2.558982 1.515146 0.000000 5 H 1.098879 2.124949 3.278617 2.183238 0.000000 6 H 1.095524 2.145209 3.326100 2.211090 1.748740 7 H 2.183237 3.278578 2.124945 1.098879 2.284047 8 H 2.211089 3.326120 2.145215 1.095524 2.909481 9 C 2.517084 1.386524 2.400979 2.920492 2.989607 10 H 3.490638 2.151446 3.379491 4.007780 3.845722 11 C 2.920504 2.400983 1.386530 2.517078 3.486150 12 H 4.007791 3.379494 2.151453 3.490634 4.524802 13 H 3.538833 3.812041 1.089077 2.214522 4.218294 14 H 2.214523 1.089077 3.812037 3.538830 2.573995 15 C 3.205641 3.026091 2.316322 2.848051 4.284803 16 H 4.061309 3.706125 2.528967 3.507704 5.091696 17 C 2.848088 2.316425 3.026040 3.205639 3.897016 18 H 3.507699 2.529018 3.706062 4.061282 4.447831 19 O 3.615836 3.929594 3.029125 3.081719 4.670490 20 O 3.081737 3.029203 3.929527 3.615815 4.070629 21 C 3.435641 3.862596 3.862524 3.435621 4.431528 22 H 4.503882 4.878615 4.878543 4.503864 5.471182 23 H 3.089930 3.922554 3.922497 3.089912 3.932623 6 7 8 9 10 6 H 0.000000 7 H 2.909510 0.000000 8 H 2.367319 1.748742 0.000000 9 C 3.381998 3.486101 3.843263 0.000000 10 H 4.285006 4.524751 4.924715 1.088302 0.000000 11 C 3.843255 2.989561 3.382009 1.407790 2.165156 12 H 4.924706 3.845675 4.285019 2.165157 2.488655 13 H 4.214427 2.573985 2.487133 3.386211 4.273567 14 H 2.487134 4.218268 4.214448 2.140713 2.468683 15 C 3.326917 3.896965 2.789226 3.200884 3.957096 16 H 4.334838 4.447814 3.524911 3.490246 4.092905 17 C 2.789223 4.284798 3.326933 2.879256 3.493072 18 H 3.524868 5.091659 4.334839 2.897601 3.171689 19 O 3.421713 4.070611 2.504687 4.373951 5.233925 20 O 2.504675 4.670481 3.421703 3.987433 4.656266 21 C 2.829342 4.431522 2.829332 4.709120 5.547071 22 H 3.805411 5.471179 3.805404 5.723344 6.499717 23 H 2.346894 3.932629 2.346873 4.899337 5.835188 11 12 13 14 15 11 C 0.000000 12 H 1.088301 0.000000 13 H 2.140717 2.468693 0.000000 14 H 3.386213 4.273567 4.889772 0.000000 15 C 2.879213 3.493022 2.720254 3.767375 0.000000 16 H 2.897591 3.171664 2.632540 4.481051 1.077285 17 C 3.200891 3.957092 3.767317 2.720361 1.389190 18 H 3.490231 4.092886 4.480993 2.632601 2.212749 19 O 3.987411 4.656233 3.186099 4.623566 1.392896 20 O 4.373940 5.233906 4.623489 3.186200 2.264801 21 C 4.709103 5.547045 4.284950 4.285041 2.263021 22 H 5.723327 6.499688 5.194483 5.194578 3.065600 23 H 4.899324 5.835167 4.366439 4.366515 2.942129 16 17 18 19 20 16 H 0.000000 17 C 2.212735 0.000000 18 H 2.689109 1.077283 0.000000 19 O 2.082109 2.264796 3.241699 0.000000 20 O 3.241685 1.392886 2.082108 2.295702 0.000000 21 C 3.209094 2.263015 3.209103 1.424347 1.424351 22 H 3.850972 3.065586 3.850983 2.072035 2.072034 23 H 3.937356 2.942129 3.937357 2.073819 2.073820 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098650 1.799914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790835 0.779159 1.416477 2 6 0 1.194327 1.364640 0.078546 3 6 0 1.194234 -1.364639 0.078632 4 6 0 0.790809 -0.779036 1.416535 5 1 0 1.504763 1.142102 2.168884 6 1 0 -0.183045 1.183750 1.713185 7 1 0 1.504759 -1.141946 2.168936 8 1 0 -0.183073 -1.183570 1.713315 9 6 0 2.110212 0.703839 -0.725784 10 1 0 2.650248 1.244229 -1.500858 11 6 0 2.110180 -0.703951 -0.725731 12 1 0 2.650190 -1.244425 -1.500764 13 1 0 1.089403 -2.444887 -0.011711 14 1 0 1.089539 2.444885 -0.011895 15 6 0 -0.758488 -0.694633 -0.971758 16 1 0 -0.506389 -1.344621 -1.793040 17 6 0 -0.758497 0.694558 -0.971831 18 1 0 -0.506353 1.344488 -1.793142 19 8 0 -1.815514 -1.147847 -0.185978 20 8 0 -1.815498 1.147855 -0.186080 21 6 0 -2.403126 0.000033 0.418877 22 1 0 -3.486717 0.000036 0.241543 23 1 0 -2.198147 0.000080 1.498237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100647 1.0129584 0.9488548 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 650.5604645229 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000345 0.000007 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) = -500.488668686 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 0.000006413 -0.000001954 -0.000035822 2 6 -0.000102792 0.000009493 0.000022634 3 6 -0.000104654 -0.000010988 0.000023792 4 6 0.000006286 0.000002620 -0.000035502 5 1 -0.000012098 -0.000000330 -0.000006478 6 1 -0.000003401 0.000010376 0.000046790 7 1 -0.000012012 0.000000320 -0.000006239 8 1 -0.000003590 -0.000010259 0.000046692 9 6 0.000032061 -0.000052286 0.000004848 10 1 -0.000004956 -0.000004368 0.000008152 11 6 0.000034101 0.000053064 0.000004599 12 1 -0.000004854 0.000004470 0.000008059 13 1 0.000028275 -0.000005802 -0.000014209 14 1 0.000028188 0.000005815 -0.000013973 15 6 0.000055304 -0.000130803 -0.000035441 16 1 -0.000023182 0.000017830 0.000031916 17 6 0.000052534 0.000130685 -0.000033311 18 1 -0.000023215 -0.000017751 0.000031525 19 8 -0.000012886 0.000070057 -0.000020574 20 8 -0.000011510 -0.000069992 -0.000020243 21 6 0.000095671 -0.000000144 -0.000003142 22 1 -0.000003139 0.000000233 -0.000014753 23 1 -0.000016544 -0.000000284 0.000010680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130803 RMS 0.000039433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049736 RMS 0.000012896 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 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00461 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16189 Eigenvalues --- 0.16906 0.18892 0.23026 0.23903 0.25515 Eigenvalues --- 0.26021 0.27565 0.28222 0.29800 0.30385 Eigenvalues --- 0.30980 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38923 Eigenvalues --- 0.40705 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R7 R11 D79 D77 D86 1 -0.56700 -0.56630 0.16927 -0.16926 -0.14598 D82 R20 D73 D75 D23 1 0.14592 0.13204 0.11790 -0.11783 0.10476 RFO step: Lambda0=2.260163102D-07 Lambda=-9.86684950D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116001 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86320 -0.00001 0.00000 -0.00004 -0.00004 2.86316 R2 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R3 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R4 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R5 2.62015 -0.00004 0.00000 0.00020 0.00020 2.62035 R6 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R7 4.37741 0.00004 0.00000 -0.00207 -0.00207 4.37534 R8 2.86321 -0.00001 0.00000 -0.00008 -0.00008 2.86314 R9 2.62016 -0.00004 0.00000 0.00015 0.00015 2.62032 R10 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R11 4.37721 0.00004 0.00000 -0.00128 -0.00128 4.37594 R12 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R13 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R14 4.43499 0.00001 0.00000 0.00856 0.00857 4.44355 R15 4.43495 0.00002 0.00000 0.00856 0.00856 4.44350 R16 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R17 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R20 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R21 2.63219 0.00002 0.00000 0.00001 0.00001 2.63220 R22 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03575 R23 2.63217 0.00002 0.00000 0.00009 0.00009 2.63227 R24 2.69163 0.00003 0.00000 0.00035 0.00035 2.69198 R25 2.69163 0.00003 0.00000 0.00032 0.00032 2.69195 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 A1 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96753 A2 1.87966 -0.00001 0.00000 -0.00027 -0.00027 1.87939 A3 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A4 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A5 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A6 1.84432 0.00000 0.00000 -0.00006 -0.00006 1.84426 A7 2.09903 0.00000 0.00000 -0.00038 -0.00038 2.09865 A8 2.01639 0.00000 0.00000 0.00001 0.00001 2.01640 A9 1.63497 0.00000 0.00000 0.00099 0.00099 1.63596 A10 2.08072 0.00000 0.00000 0.00013 0.00013 2.08085 A11 1.72740 0.00000 0.00000 0.00003 0.00003 1.72743 A12 1.73976 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A13 2.09901 0.00000 0.00000 -0.00029 -0.00029 2.09871 A14 2.01638 0.00000 0.00000 0.00005 0.00005 2.01643 A15 1.63500 0.00000 0.00000 0.00083 0.00083 1.63584 A16 2.08071 0.00000 0.00000 0.00016 0.00016 2.08087 A17 1.72744 0.00000 0.00000 -0.00013 -0.00013 1.72731 A18 1.73974 -0.00001 0.00000 -0.00049 -0.00049 1.73925 A19 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A20 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A21 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A22 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87941 A23 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A24 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84424 A25 2.15582 0.00001 0.00000 0.00001 0.00000 2.15582 A26 2.15582 0.00001 0.00000 0.00005 0.00004 2.15586 A27 2.09934 0.00000 0.00000 0.00005 0.00005 2.09940 A28 2.06752 0.00000 0.00000 -0.00014 -0.00014 2.06738 A29 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A30 2.06751 0.00000 0.00000 -0.00009 -0.00009 2.06742 A31 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A32 2.09045 0.00001 0.00000 0.00008 0.00008 2.09054 A33 1.54470 -0.00002 0.00000 -0.00063 -0.00063 1.54407 A34 1.86427 0.00000 0.00000 -0.00003 -0.00003 1.86425 A35 1.86483 0.00000 0.00000 0.00071 0.00071 1.86554 A36 2.21845 0.00001 0.00000 0.00005 0.00005 2.21850 A37 1.99472 -0.00002 0.00000 -0.00017 -0.00017 1.99456 A38 1.90223 0.00002 0.00000 0.00013 0.00013 1.90236 A39 1.86423 0.00000 0.00000 0.00015 0.00015 1.86438 A40 1.54466 -0.00002 0.00000 -0.00039 -0.00039 1.54427 A41 1.86482 0.00000 0.00000 0.00076 0.00076 1.86558 A42 2.21848 0.00001 0.00000 -0.00009 -0.00009 2.21840 A43 1.90224 0.00002 0.00000 0.00005 0.00005 1.90230 A44 1.99474 -0.00002 0.00000 -0.00024 -0.00024 1.99449 A45 1.86545 -0.00001 0.00000 0.00000 0.00000 1.86545 A46 1.86545 -0.00002 0.00000 0.00001 0.00001 1.86547 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A49 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A50 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A51 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A52 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05727 -0.00001 0.00000 -0.00241 -0.00241 1.05486 A54 1.82368 0.00001 0.00000 -0.00013 -0.00013 1.82355 A55 1.82369 0.00001 0.00000 -0.00016 -0.00016 1.82354 D1 -0.56843 0.00000 0.00000 -0.00107 -0.00107 -0.56949 D2 3.01257 -0.00001 0.00000 -0.00055 -0.00055 3.01202 D3 1.22259 0.00000 0.00000 -0.00050 -0.00050 1.22209 D4 1.53706 0.00000 0.00000 -0.00142 -0.00142 1.53564 D5 -1.16513 -0.00001 0.00000 -0.00090 -0.00090 -1.16603 D6 -2.95511 0.00000 0.00000 -0.00085 -0.00085 -2.95596 D7 -2.74905 0.00000 0.00000 -0.00132 -0.00132 -2.75037 D8 0.83194 -0.00001 0.00000 -0.00080 -0.00080 0.83114 D9 -0.95804 0.00000 0.00000 -0.00075 -0.00075 -0.95878 D10 -0.00004 0.00000 0.00000 0.00017 0.00017 0.00013 D11 2.08950 -0.00001 0.00000 -0.00025 -0.00025 2.08925 D12 -2.15948 -0.00001 0.00000 -0.00050 -0.00050 -2.15999 D13 -2.08958 0.00001 0.00000 0.00061 0.00061 -2.08896 D14 -0.00005 0.00000 0.00000 0.00020 0.00020 0.00015 D15 2.03416 0.00000 0.00000 -0.00006 -0.00006 2.03410 D16 2.15941 0.00001 0.00000 0.00085 0.00085 2.16025 D17 -2.03425 0.00000 0.00000 0.00043 0.00043 -2.03382 D18 -0.00004 0.00000 0.00000 0.00017 0.00017 0.00013 D19 1.77406 -0.00001 0.00000 -0.00345 -0.00345 1.77062 D20 -0.41727 -0.00001 0.00000 -0.00374 -0.00374 -0.42101 D21 -2.48941 -0.00001 0.00000 -0.00349 -0.00349 -2.49290 D22 -2.78435 0.00000 0.00000 0.00109 0.00109 -2.78326 D23 0.60012 0.00000 0.00000 0.00107 0.00107 0.60119 D24 -0.09815 0.00001 0.00000 0.00051 0.00051 -0.09763 D25 -2.99687 0.00001 0.00000 0.00050 0.00050 -2.99637 D26 1.75995 0.00000 0.00000 -0.00001 -0.00001 1.75993 D27 -1.13877 0.00000 0.00000 -0.00003 -0.00003 -1.13880 D28 -1.13297 0.00000 0.00000 0.00030 0.00030 -1.13267 D29 2.90736 -0.00001 0.00000 0.00050 0.00050 2.90786 D30 0.90088 0.00002 0.00000 0.00080 0.00080 0.90168 D31 0.98637 0.00000 0.00000 0.00014 0.00014 0.98651 D32 -1.25649 0.00000 0.00000 0.00034 0.00034 -1.25615 D33 3.02022 0.00002 0.00000 0.00064 0.00064 3.02086 D34 3.11368 0.00000 0.00000 0.00014 0.00014 3.11382 D35 0.87082 -0.00001 0.00000 0.00034 0.00034 0.87117 D36 -1.13566 0.00002 0.00000 0.00064 0.00064 -1.13502 D37 0.56849 0.00000 0.00000 0.00075 0.00075 0.56925 D38 -1.53699 0.00000 0.00000 0.00109 0.00109 -1.53589 D39 2.74913 0.00000 0.00000 0.00100 0.00100 2.75012 D40 -3.01257 0.00001 0.00000 0.00058 0.00058 -3.01199 D41 1.16513 0.00001 0.00000 0.00093 0.00093 1.16606 D42 -0.83194 0.00001 0.00000 0.00083 0.00083 -0.83111 D43 -1.22259 0.00000 0.00000 0.00046 0.00046 -1.22213 D44 2.95511 0.00000 0.00000 0.00080 0.00080 2.95591 D45 0.95804 0.00000 0.00000 0.00070 0.00070 0.95874 D46 -0.60017 0.00000 0.00000 -0.00083 -0.00083 -0.60100 D47 2.78432 0.00000 0.00000 -0.00096 -0.00096 2.78337 D48 2.99688 -0.00001 0.00000 -0.00062 -0.00062 2.99626 D49 0.09819 -0.00001 0.00000 -0.00075 -0.00075 0.09744 D50 1.13878 0.00000 0.00000 0.00000 0.00000 1.13878 D51 -1.75991 0.00000 0.00000 -0.00013 -0.00013 -1.76004 D52 -2.90737 0.00001 0.00000 -0.00045 -0.00045 -2.90783 D53 1.13296 0.00000 0.00000 -0.00026 -0.00026 1.13270 D54 -0.90089 -0.00002 0.00000 -0.00075 -0.00075 -0.90164 D55 1.25647 0.00000 0.00000 -0.00031 -0.00031 1.25616 D56 -0.98638 0.00000 0.00000 -0.00012 -0.00012 -0.98650 D57 -3.02023 -0.00002 0.00000 -0.00061 -0.00061 -3.02084 D58 -0.87084 0.00001 0.00000 -0.00029 -0.00029 -0.87113 D59 -3.11369 0.00000 0.00000 -0.00010 -0.00010 -3.11380 D60 1.13564 -0.00002 0.00000 -0.00059 -0.00059 1.13505 D61 0.41735 0.00001 0.00000 0.00347 0.00347 0.42082 D62 -1.77400 0.00001 0.00000 0.00319 0.00319 -1.77081 D63 2.48948 0.00001 0.00000 0.00321 0.00321 2.49269 D64 0.45135 0.00001 0.00000 0.00369 0.00369 0.45504 D65 -1.27097 0.00001 0.00000 0.00422 0.00422 -1.26675 D66 -0.45139 -0.00001 0.00000 -0.00357 -0.00357 -0.45495 D67 1.27092 -0.00001 0.00000 -0.00405 -0.00405 1.26687 D68 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D69 2.89999 0.00000 0.00000 0.00001 0.00001 2.90000 D70 -2.89996 0.00000 0.00000 -0.00012 -0.00012 -2.90008 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.76641 -0.00002 0.00000 -0.00044 -0.00044 1.76597 D74 -2.00883 -0.00001 0.00000 -0.00099 -0.00099 -2.00981 D75 -1.76648 0.00002 0.00000 0.00085 0.00085 -1.76564 D76 -0.00007 0.00000 0.00000 0.00041 0.00041 0.00034 D77 2.50787 0.00001 0.00000 -0.00014 -0.00014 2.50773 D78 2.00885 0.00001 0.00000 0.00088 0.00088 2.00973 D79 -2.50792 -0.00001 0.00000 0.00044 0.00044 -2.50748 D80 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D81 1.90934 0.00001 0.00000 0.00113 0.00113 1.91047 D82 -2.69610 -0.00002 0.00000 0.00068 0.00068 -2.69541 D83 -0.09915 0.00000 0.00000 0.00073 0.00073 -0.09843 D84 -1.90934 -0.00001 0.00000 -0.00114 -0.00114 -1.91048 D85 0.09911 0.00000 0.00000 -0.00055 -0.00055 0.09856 D86 2.69615 0.00002 0.00000 -0.00098 -0.00098 2.69517 D87 0.15873 0.00000 0.00000 -0.00107 -0.00107 0.15767 D88 2.24128 0.00000 0.00000 -0.00110 -0.00110 2.24019 D89 -1.92704 0.00002 0.00000 -0.00091 -0.00091 -1.92795 D90 -0.15872 0.00000 0.00000 0.00100 0.00100 -0.15772 D91 -2.24127 0.00000 0.00000 0.00104 0.00104 -2.24023 D92 1.92706 -0.00002 0.00000 0.00083 0.00083 1.92789 D93 1.57738 -0.00001 0.00000 -0.00133 -0.00133 1.57605 D94 0.48152 -0.00001 0.00000 0.00123 0.00123 0.48275 D95 -0.48151 0.00001 0.00000 -0.00122 -0.00122 -0.48273 D96 -1.57738 0.00001 0.00000 0.00134 0.00134 -1.57604 D97 -2.59365 0.00000 0.00000 -0.00130 -0.00130 -2.59495 D98 2.59367 0.00000 0.00000 0.00126 0.00126 2.59493 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006465 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-3.803318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.215259 1.059475 0.006098 2 6 0 -3.661719 0.473700 -1.317960 3 6 0 -3.661836 3.202751 -1.318573 4 6 0 -3.215228 2.617634 0.005710 5 1 0 -3.904914 0.696865 0.780985 6 1 0 -2.232422 0.655104 0.272027 7 1 0 -3.904755 2.980654 0.780523 8 1 0 -2.232338 3.022104 0.271307 9 6 0 -4.604108 1.134132 -2.091575 10 1 0 -5.169675 0.593430 -2.847992 11 6 0 -4.604116 2.541888 -2.091917 12 1 0 -5.169690 3.082211 -2.848602 13 1 0 -3.559503 4.282890 -1.412904 14 1 0 -3.559430 -0.606496 -1.411690 15 6 0 -1.745899 2.532453 -2.433066 16 1 0 -2.025915 3.182209 -3.245416 17 6 0 -1.746009 1.143236 -2.432651 18 1 0 -2.025880 0.493122 -3.244776 19 8 0 -0.662559 2.986014 -1.684182 20 8 0 -0.662626 0.690027 -1.683550 21 6 0 -0.053862 1.838156 -1.100057 22 1 0 1.022762 1.838074 -1.315663 23 1 0 -0.220717 1.838471 -0.014141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515121 0.000000 3 C 2.558870 2.729051 0.000000 4 C 1.558158 2.558888 1.515106 0.000000 5 H 1.098891 2.124739 3.278215 2.183133 0.000000 6 H 1.095537 2.145660 3.326220 2.210963 1.748718 7 H 2.183132 3.278340 2.124745 1.098893 2.283788 8 H 2.210968 3.326149 2.145651 1.095541 2.909299 9 C 2.516885 1.386632 2.400956 2.920337 2.988591 10 H 3.490383 2.151572 3.379535 4.007603 3.844450 11 C 2.920298 2.400942 1.386611 2.516900 3.485191 12 H 4.007565 3.379523 2.151544 3.490394 4.523653 13 H 3.538710 3.811744 1.089068 2.214513 4.218060 14 H 2.214507 1.089069 3.811761 3.538716 2.574089 15 C 3.205964 3.025276 2.315645 2.848476 4.284957 16 H 4.061143 3.704992 2.527723 3.507567 5.091117 17 C 2.848370 2.315332 3.025421 3.205941 3.897124 18 H 3.507643 2.527640 3.705226 4.061250 4.447362 19 O 3.617303 3.929479 3.029243 3.083433 4.672272 20 O 3.083397 3.029028 3.929664 3.617326 4.072642 21 C 3.438655 3.863399 3.863593 3.438683 4.435252 22 H 4.507115 4.879127 4.879325 4.507138 5.475425 23 H 3.094273 3.924671 3.924806 3.094282 3.938121 6 7 8 9 10 6 H 0.000000 7 H 2.909201 0.000000 8 H 2.367001 1.748713 0.000000 9 C 3.382451 3.485352 3.843558 0.000000 10 H 4.285531 4.523823 4.925082 1.088298 0.000000 11 C 3.843581 2.988734 3.382420 1.407756 2.165178 12 H 4.925111 3.844596 4.285497 2.165176 2.488782 13 H 4.214376 2.574128 2.487471 3.386217 4.273669 14 H 2.487466 4.218138 4.214308 2.140884 2.468942 15 C 3.328464 3.897268 2.791060 3.200199 3.956541 16 H 4.336047 4.447341 3.526412 3.488990 4.091815 17 C 2.791084 4.284948 3.328371 2.878393 3.492318 18 H 3.526584 5.091268 4.336037 2.896208 3.170322 19 O 3.424086 4.072670 2.507878 4.373928 5.233833 20 O 2.507939 4.672262 3.424040 3.987354 4.656044 21 C 2.833434 4.435229 2.833396 4.709935 5.547626 22 H 3.810039 5.475391 3.809997 5.723568 6.499496 23 H 2.351427 3.938046 2.351401 4.901626 5.837210 11 12 13 14 15 11 C 0.000000 12 H 1.088300 0.000000 13 H 2.140879 2.468919 0.000000 14 H 3.386208 4.273666 4.889386 0.000000 15 C 2.878520 3.492457 2.719177 3.766312 0.000000 16 H 2.896151 3.170297 2.630872 4.479789 1.077267 17 C 3.200172 3.956544 3.766441 2.718900 1.389217 18 H 3.489101 4.091929 4.479966 2.630806 2.212720 19 O 3.987401 4.656111 3.185556 4.623013 1.392900 20 O 4.373956 5.233882 4.623182 3.185334 2.264903 21 C 4.709972 5.547683 4.285337 4.285142 2.263172 22 H 5.723607 6.499557 5.194587 5.194384 3.065327 23 H 4.901646 5.837242 4.367975 4.367839 2.942616 16 17 18 19 20 16 H 0.000000 17 C 2.212769 0.000000 18 H 2.689087 1.077275 0.000000 19 O 2.081990 2.264929 3.241698 0.000000 20 O 3.241752 1.392935 2.081984 2.295988 0.000000 21 C 3.209055 2.263202 3.209017 1.424532 1.424520 22 H 3.850334 3.065380 3.850271 2.072167 2.072169 23 H 3.937703 2.942628 3.937712 2.073913 2.073918 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792571 0.778927 1.416783 2 6 0 1.193865 1.364519 0.078263 3 6 0 1.194113 -1.364532 0.078066 4 6 0 0.792614 -0.779232 1.416635 5 1 0 1.508075 1.141692 2.167794 6 1 0 -0.180710 1.183290 1.715809 7 1 0 1.508027 -1.142096 2.167688 8 1 0 -0.180686 -1.183711 1.715457 9 6 0 2.109528 0.704014 -0.726747 10 1 0 2.649102 1.244628 -1.501982 11 6 0 2.109603 -0.703742 -0.726873 12 1 0 2.649235 -1.244154 -1.502210 13 1 0 1.088702 -2.444691 -0.012576 14 1 0 1.088397 2.444696 -0.012112 15 6 0 -0.758536 -0.694504 -0.970951 16 1 0 -0.506178 -1.344373 -1.792225 17 6 0 -0.758489 0.694713 -0.970753 18 1 0 -0.506341 1.344715 -1.791997 19 8 0 -1.815845 -1.148003 -0.185709 20 8 0 -1.815884 1.147984 -0.185432 21 6 0 -2.404457 -0.000085 0.418536 22 1 0 -3.487771 -0.000091 0.239545 23 1 0 -2.200892 -0.000223 1.498172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100527 1.0126945 0.9486288 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 650.5227615621 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstateBY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000191 -0.000018 Ang= -0.02 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) = -500.488668968 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000006766 -0.000006394 0.000010272 2 6 0.000007264 0.000010635 -0.000000742 3 6 0.000017746 -0.000007573 -0.000003572 4 6 -0.000007066 0.000005476 0.000013699 5 1 0.000003349 0.000001279 0.000001328 6 1 0.000010010 -0.000005344 -0.000008628 7 1 0.000003624 -0.000001412 0.000001038 8 1 0.000008544 0.000005185 -0.000009792 9 6 0.000002644 0.000010752 -0.000002793 10 1 0.000000286 0.000000724 -0.000001185 11 6 -0.000006288 -0.000012378 -0.000004662 12 1 -0.000000081 -0.000001017 -0.000000792 13 1 -0.000004054 0.000000647 -0.000002995 14 1 -0.000001166 -0.000000074 -0.000004764 15 6 -0.000010468 0.000031119 0.000017668 16 1 0.000004593 0.000001963 -0.000003360 17 6 0.000004928 -0.000030027 0.000012161 18 1 0.000000858 -0.000001978 -0.000000035 19 8 0.000016190 -0.000052753 0.000016841 20 8 0.000012491 0.000052083 0.000017668 21 6 -0.000045306 -0.000000291 -0.000039899 22 1 -0.000001115 -0.000000602 -0.000003380 23 1 -0.000010216 -0.000000018 -0.000004078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052753 RMS 0.000014562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044510 RMS 0.000006151 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 --- -0.03932 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06154 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18893 0.23007 0.23903 0.25516 Eigenvalues --- 0.26020 0.27563 0.28223 0.29802 0.30385 Eigenvalues --- 0.30980 0.32065 0.33287 0.33981 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40975 0.43197 Eigenvectors required to have negative eigenvalues: R7 R11 D79 D77 D86 1 -0.56582 -0.56426 0.17175 -0.17151 -0.14857 D82 R20 D73 D75 D23 1 0.14828 0.13155 0.11576 -0.11542 0.10613 RFO step: Lambda0=1.136816970D-08 Lambda=-6.99407082D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025811 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00000 0.00000 -0.00003 -0.00003 2.86313 R2 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R3 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R4 2.07027 0.00000 0.00000 0.00003 0.00003 2.07029 R5 2.62035 0.00000 0.00000 -0.00010 -0.00010 2.62025 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37534 -0.00001 0.00000 0.00127 0.00127 4.37661 R8 2.86314 0.00000 0.00000 0.00006 0.00006 2.86320 R9 2.62032 0.00001 0.00000 0.00003 0.00003 2.62034 R10 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R11 4.37594 -0.00001 0.00000 -0.00077 -0.00077 4.37517 R12 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R13 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R14 4.44355 -0.00001 0.00000 -0.00193 -0.00193 4.44163 R15 4.44350 0.00000 0.00000 -0.00180 -0.00180 4.44170 R16 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R17 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R18 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R19 2.03574 0.00000 0.00000 0.00002 0.00002 2.03576 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R21 2.63220 -0.00001 0.00000 0.00007 0.00007 2.63227 R22 2.03575 0.00000 0.00000 -0.00003 -0.00003 2.03573 R23 2.63227 -0.00002 0.00000 -0.00015 -0.00015 2.63212 R24 2.69198 -0.00004 0.00000 -0.00022 -0.00022 2.69175 R25 2.69195 -0.00004 0.00000 -0.00015 -0.00015 2.69180 R26 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 A1 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A2 1.87939 0.00000 0.00000 0.00010 0.00010 1.87949 A3 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A4 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A5 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A6 1.84426 0.00000 0.00000 -0.00001 -0.00001 1.84425 A7 2.09865 0.00000 0.00000 0.00020 0.00020 2.09885 A8 2.01640 0.00000 0.00000 0.00006 0.00006 2.01646 A9 1.63596 0.00000 0.00000 -0.00035 -0.00035 1.63561 A10 2.08085 0.00000 0.00000 0.00000 0.00000 2.08084 A11 1.72743 0.00000 0.00000 -0.00022 -0.00022 1.72721 A12 1.73926 0.00000 0.00000 -0.00001 -0.00001 1.73926 A13 2.09871 0.00000 0.00000 -0.00002 -0.00002 2.09869 A14 2.01643 0.00000 0.00000 -0.00004 -0.00004 2.01639 A15 1.63584 0.00000 0.00000 0.00010 0.00010 1.63594 A16 2.08087 0.00000 0.00000 -0.00008 -0.00008 2.08079 A17 1.72731 0.00000 0.00000 0.00019 0.00019 1.72749 A18 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A19 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A20 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A21 1.94890 0.00000 0.00000 0.00002 0.00002 1.94891 A22 1.87941 0.00000 0.00000 0.00002 0.00002 1.87943 A23 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91101 A24 1.84424 0.00000 0.00000 0.00004 0.00004 1.84429 A25 2.15582 -0.00001 0.00000 -0.00002 -0.00002 2.15580 A26 2.15586 -0.00001 0.00000 -0.00017 -0.00017 2.15570 A27 2.09940 0.00000 0.00000 -0.00004 -0.00004 2.09936 A28 2.06738 0.00000 0.00000 0.00008 0.00008 2.06746 A29 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A30 2.06742 0.00000 0.00000 -0.00007 -0.00007 2.06736 A31 2.09938 0.00000 0.00000 0.00003 0.00003 2.09941 A32 2.09054 0.00000 0.00000 0.00001 0.00001 2.09055 A33 1.54407 0.00000 0.00000 0.00032 0.00032 1.54439 A34 1.86425 0.00000 0.00000 0.00021 0.00021 1.86446 A35 1.86554 0.00001 0.00000 0.00004 0.00004 1.86558 A36 2.21850 0.00000 0.00000 -0.00009 -0.00009 2.21841 A37 1.99456 0.00000 0.00000 -0.00011 -0.00011 1.99445 A38 1.90236 -0.00001 0.00000 -0.00016 -0.00016 1.90220 A39 1.86438 0.00000 0.00000 -0.00024 -0.00024 1.86414 A40 1.54427 0.00000 0.00000 -0.00035 -0.00035 1.54392 A41 1.86558 0.00001 0.00000 -0.00007 -0.00007 1.86551 A42 2.21840 0.00000 0.00000 0.00025 0.00025 2.21865 A43 1.90230 -0.00001 0.00000 0.00006 0.00006 1.90235 A44 1.99449 0.00000 0.00000 0.00011 0.00011 1.99460 A45 1.86545 0.00001 0.00000 0.00002 0.00002 1.86547 A46 1.86547 0.00001 0.00000 -0.00002 -0.00002 1.86545 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91614 0.00000 0.00000 0.00003 0.00003 1.91617 A49 1.91789 0.00000 0.00000 0.00002 0.00002 1.91791 A50 1.91616 0.00000 0.00000 -0.00002 -0.00002 1.91613 A51 1.91791 0.00000 0.00000 -0.00005 -0.00005 1.91786 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A53 1.05486 0.00001 0.00000 0.00053 0.00053 1.05539 A54 1.82355 0.00000 0.00000 0.00021 0.00021 1.82376 A55 1.82354 0.00000 0.00000 0.00032 0.00032 1.82385 D1 -0.56949 0.00000 0.00000 0.00061 0.00061 -0.56889 D2 3.01202 0.00000 0.00000 -0.00001 -0.00001 3.01201 D3 1.22209 0.00000 0.00000 0.00017 0.00017 1.22226 D4 1.53564 0.00000 0.00000 0.00066 0.00066 1.53630 D5 -1.16603 0.00000 0.00000 0.00005 0.00005 -1.16598 D6 -2.95596 0.00000 0.00000 0.00023 0.00023 -2.95573 D7 -2.75037 0.00000 0.00000 0.00066 0.00066 -2.74971 D8 0.83114 0.00000 0.00000 0.00005 0.00005 0.83119 D9 -0.95878 0.00000 0.00000 0.00022 0.00022 -0.95856 D10 0.00013 0.00000 0.00000 -0.00048 -0.00048 -0.00035 D11 2.08925 0.00000 0.00000 -0.00045 -0.00045 2.08880 D12 -2.15999 0.00001 0.00000 -0.00037 -0.00037 -2.16036 D13 -2.08896 0.00000 0.00000 -0.00059 -0.00059 -2.08956 D14 0.00015 0.00000 0.00000 -0.00056 -0.00056 -0.00041 D15 2.03410 0.00000 0.00000 -0.00049 -0.00049 2.03362 D16 2.16025 -0.00001 0.00000 -0.00061 -0.00061 2.15964 D17 -2.03382 0.00000 0.00000 -0.00057 -0.00057 -2.03439 D18 0.00013 0.00000 0.00000 -0.00050 -0.00050 -0.00037 D19 1.77062 0.00000 0.00000 0.00084 0.00084 1.77146 D20 -0.42101 0.00000 0.00000 0.00093 0.00093 -0.42009 D21 -2.49290 0.00000 0.00000 0.00091 0.00091 -2.49199 D22 -2.78326 0.00000 0.00000 -0.00033 -0.00033 -2.78359 D23 0.60119 0.00000 0.00000 -0.00048 -0.00048 0.60070 D24 -0.09763 0.00000 0.00000 0.00032 0.00032 -0.09731 D25 -2.99637 0.00000 0.00000 0.00017 0.00017 -2.99620 D26 1.75993 0.00000 0.00000 0.00017 0.00017 1.76011 D27 -1.13880 0.00000 0.00000 0.00002 0.00002 -1.13878 D28 -1.13267 0.00000 0.00000 -0.00012 -0.00012 -1.13280 D29 2.90786 0.00000 0.00000 -0.00021 -0.00021 2.90764 D30 0.90168 -0.00001 0.00000 -0.00021 -0.00021 0.90146 D31 0.98651 0.00000 0.00000 -0.00003 -0.00003 0.98647 D32 -1.25615 0.00000 0.00000 -0.00012 -0.00012 -1.25627 D33 3.02086 -0.00001 0.00000 -0.00012 -0.00012 3.02074 D34 3.11382 0.00000 0.00000 -0.00011 -0.00011 3.11371 D35 0.87117 0.00000 0.00000 -0.00020 -0.00020 0.87097 D36 -1.13502 -0.00001 0.00000 -0.00019 -0.00019 -1.13521 D37 0.56925 0.00000 0.00000 0.00028 0.00028 0.56953 D38 -1.53589 0.00000 0.00000 0.00025 0.00025 -1.53564 D39 2.75012 0.00000 0.00000 0.00024 0.00024 2.75036 D40 -3.01199 0.00000 0.00000 -0.00005 -0.00005 -3.01203 D41 1.16606 0.00000 0.00000 -0.00008 -0.00008 1.16598 D42 -0.83111 0.00000 0.00000 -0.00009 -0.00009 -0.83120 D43 -1.22213 0.00000 0.00000 0.00001 0.00001 -1.22212 D44 2.95591 0.00000 0.00000 -0.00003 -0.00003 2.95589 D45 0.95874 0.00000 0.00000 -0.00004 -0.00004 0.95871 D46 -0.60100 0.00000 0.00000 -0.00015 -0.00015 -0.60115 D47 2.78337 0.00000 0.00000 -0.00002 -0.00002 2.78334 D48 2.99626 0.00000 0.00000 0.00018 0.00018 2.99644 D49 0.09744 0.00000 0.00000 0.00031 0.00031 0.09775 D50 1.13878 0.00000 0.00000 0.00008 0.00008 1.13886 D51 -1.76004 0.00000 0.00000 0.00021 0.00021 -1.75983 D52 -2.90783 0.00000 0.00000 0.00006 0.00006 -2.90777 D53 1.13270 0.00000 0.00000 -0.00001 -0.00001 1.13269 D54 -0.90164 0.00001 0.00000 0.00005 0.00005 -0.90159 D55 1.25616 0.00000 0.00000 0.00002 0.00002 1.25618 D56 -0.98650 0.00000 0.00000 -0.00005 -0.00005 -0.98655 D57 -3.02084 0.00001 0.00000 0.00002 0.00002 -3.02083 D58 -0.87113 0.00000 0.00000 0.00004 0.00004 -0.87109 D59 -3.11380 0.00000 0.00000 -0.00002 -0.00002 -3.11382 D60 1.13505 0.00001 0.00000 0.00004 0.00004 1.13509 D61 0.42082 0.00000 0.00000 -0.00018 -0.00018 0.42064 D62 -1.77081 0.00000 0.00000 -0.00013 -0.00013 -1.77093 D63 2.49269 0.00000 0.00000 -0.00013 -0.00013 2.49257 D64 0.45504 0.00000 0.00000 -0.00070 -0.00070 0.45434 D65 -1.26675 0.00000 0.00000 -0.00105 -0.00105 -1.26780 D66 -0.45495 0.00000 0.00000 0.00037 0.00037 -0.45458 D67 1.26687 0.00000 0.00000 0.00054 0.00054 1.26741 D68 -0.00009 0.00000 0.00000 0.00027 0.00027 0.00019 D69 2.90000 0.00000 0.00000 0.00015 0.00015 2.90015 D70 -2.90008 0.00000 0.00000 0.00012 0.00012 -2.89996 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D73 1.76597 0.00000 0.00000 -0.00054 -0.00054 1.76544 D74 -2.00981 -0.00001 0.00000 0.00020 0.00020 -2.00962 D75 -1.76564 0.00000 0.00000 -0.00055 -0.00055 -1.76618 D76 0.00034 0.00000 0.00000 -0.00110 -0.00110 -0.00076 D77 2.50773 0.00000 0.00000 -0.00037 -0.00037 2.50737 D78 2.00973 0.00001 0.00000 0.00010 0.00010 2.00983 D79 -2.50748 0.00000 0.00000 -0.00046 -0.00046 -2.50794 D80 -0.00008 0.00000 0.00000 0.00028 0.00028 0.00019 D81 1.91047 0.00000 0.00000 -0.00031 -0.00031 1.91016 D82 -2.69541 0.00001 0.00000 0.00005 0.00005 -2.69537 D83 -0.09843 0.00000 0.00000 -0.00050 -0.00050 -0.09892 D84 -1.91048 0.00000 0.00000 0.00035 0.00035 -1.91014 D85 0.09856 0.00000 0.00000 0.00005 0.00005 0.09861 D86 2.69517 0.00000 0.00000 0.00074 0.00074 2.69592 D87 0.15767 0.00000 0.00000 0.00053 0.00053 0.15820 D88 2.24019 0.00000 0.00000 0.00053 0.00053 2.24072 D89 -1.92795 0.00000 0.00000 0.00057 0.00057 -1.92738 D90 -0.15772 0.00000 0.00000 -0.00036 -0.00036 -0.15808 D91 -2.24023 0.00000 0.00000 -0.00040 -0.00040 -2.24063 D92 1.92789 0.00000 0.00000 -0.00036 -0.00036 1.92753 D93 1.57605 0.00001 0.00000 0.00030 0.00030 1.57636 D94 0.48275 0.00000 0.00000 -0.00033 -0.00033 0.48242 D95 -0.48273 0.00000 0.00000 0.00030 0.00030 -0.48243 D96 -1.57604 -0.00001 0.00000 -0.00033 -0.00033 -1.57637 D97 -2.59495 0.00000 0.00000 0.00036 0.00036 -2.59459 D98 2.59493 0.00000 0.00000 -0.00027 -0.00027 2.59466 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001598 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.928613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,17) 2.3153 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0955 -DE/DX = 0.0 ! ! R14 R(6,23) 2.3514 -DE/DX = 0.0 ! ! R15 R(8,23) 2.3514 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0883 -DE/DX = 0.0 ! ! R17 R(9,11) 1.4078 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7312 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.6813 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.4983 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2789 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.6633 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6682 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.2437 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5313 -DE/DX = 0.0 ! ! A9 A(1,2,17) 93.7336 -DE/DX = 0.0 ! ! A10 A(9,2,14) 119.2237 -DE/DX = 0.0 ! ! A11 A(9,2,17) 98.9744 -DE/DX = 0.0 ! ! A12 A(14,2,17) 99.6525 -DE/DX = 0.0 ! ! A13 A(4,3,11) 120.2473 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.533 -DE/DX = 0.0 ! ! A15 A(4,3,15) 93.7265 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.2251 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9673 -DE/DX = 0.0 ! ! A18 A(13,3,15) 99.6518 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7308 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.2786 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.6635 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.6825 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.4984 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6673 -DE/DX = 0.0 ! ! A25 A(1,6,23) 123.5194 -DE/DX = 0.0 ! ! A26 A(4,8,23) 123.5219 -DE/DX = 0.0 ! ! A27 A(2,9,10) 120.2866 -DE/DX = 0.0 ! ! A28 A(2,9,11) 118.4522 -DE/DX = 0.0 ! ! A29 A(10,9,11) 119.7794 -DE/DX = 0.0 ! ! A30 A(3,11,9) 118.4547 -DE/DX = 0.0 ! ! A31 A(3,11,12) 120.2855 -DE/DX = 0.0 ! ! A32 A(9,11,12) 119.779 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.4686 -DE/DX = 0.0 ! ! A34 A(3,15,17) 106.8134 -DE/DX = 0.0 ! ! A35 A(3,15,19) 106.8873 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1107 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.2797 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.9974 -DE/DX = 0.0 ! ! A39 A(2,17,15) 106.8211 -DE/DX = 0.0 ! ! A40 A(2,17,18) 88.4801 -DE/DX = 0.0 ! ! A41 A(2,17,20) 106.8897 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1048 -DE/DX = 0.0 ! ! A43 A(15,17,20) 108.9935 -DE/DX = 0.0 ! ! A44 A(18,17,20) 114.276 -DE/DX = 0.0 ! ! A45 A(15,19,21) 106.8826 -DE/DX = 0.0 ! ! A46 A(17,20,21) 106.8833 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7867 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.887 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7876 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8882 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0597 -DE/DX = 0.0 ! ! A53 A(6,23,8) 60.439 -DE/DX = 0.0 ! ! A54 A(6,23,21) 104.4818 -DE/DX = 0.0 ! ! A55 A(8,23,21) 104.4809 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.6297 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 172.5759 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 70.0207 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 87.9857 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -66.8087 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -169.3639 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -157.5845 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 47.621 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -54.9342 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0075 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 119.705 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -123.7582 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -119.6888 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0086 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.5454 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.7733 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.5292 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0076 -DE/DX = 0.0 ! ! D19 D(2,1,6,23) 101.4489 -DE/DX = 0.0 ! ! D20 D(4,1,6,23) -24.1223 -DE/DX = 0.0 ! ! D21 D(5,1,6,23) -142.8325 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -159.4692 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 34.4455 -DE/DX = 0.0 ! ! D24 D(14,2,9,10) -5.5939 -DE/DX = 0.0 ! ! D25 D(14,2,9,11) -171.6792 -DE/DX = 0.0 ! ! D26 D(17,2,9,10) 100.8367 -DE/DX = 0.0 ! ! D27 D(17,2,9,11) -65.2485 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -64.8974 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 166.6079 -DE/DX = 0.0 ! ! D30 D(1,2,17,20) 51.6622 -DE/DX = 0.0 ! ! D31 D(9,2,17,15) 56.5228 -DE/DX = 0.0 ! ! D32 D(9,2,17,18) -71.9718 -DE/DX = 0.0 ! ! D33 D(9,2,17,20) 173.0824 -DE/DX = 0.0 ! ! D34 D(14,2,17,15) 178.4087 -DE/DX = 0.0 ! ! D35 D(14,2,17,18) 49.9141 -DE/DX = 0.0 ! ! D36 D(14,2,17,20) -65.0316 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 32.6155 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -88.0002 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) 157.5704 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -172.5741 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 66.8102 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -47.6192 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -70.0229 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) 169.3614 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 54.932 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -34.4348 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 159.4751 -DE/DX = 0.0 ! ! D48 D(13,3,11,9) 171.6732 -DE/DX = 0.0 ! ! D49 D(13,3,11,12) 5.5831 -DE/DX = 0.0 ! ! D50 D(15,3,11,9) 65.2474 -DE/DX = 0.0 ! ! D51 D(15,3,11,12) -100.8427 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -166.6061 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 64.8987 -DE/DX = 0.0 ! ! D54 D(4,3,15,19) -51.6604 -DE/DX = 0.0 ! ! D55 D(11,3,15,16) 71.9728 -DE/DX = 0.0 ! ! D56 D(11,3,15,17) -56.5224 -DE/DX = 0.0 ! ! D57 D(11,3,15,19) -173.0815 -DE/DX = 0.0 ! ! D58 D(13,3,15,16) -49.9123 -DE/DX = 0.0 ! ! D59 D(13,3,15,17) -178.4074 -DE/DX = 0.0 ! ! D60 D(13,3,15,19) 65.0335 -DE/DX = 0.0 ! ! D61 D(1,4,8,23) 24.1111 -DE/DX = 0.0 ! ! D62 D(3,4,8,23) -101.4597 -DE/DX = 0.0 ! ! D63 D(7,4,8,23) 142.8207 -DE/DX = 0.0 ! ! D64 D(1,6,23,8) 26.0717 -DE/DX = 0.0 ! ! D65 D(1,6,23,21) -72.5796 -DE/DX = 0.0 ! ! D66 D(4,8,23,6) -26.0668 -DE/DX = 0.0 ! ! D67 D(4,8,23,21) 72.5861 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) -0.0049 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 166.1576 -DE/DX = 0.0 ! ! D70 D(10,9,11,3) -166.1626 -DE/DX = 0.0 ! ! D71 D(10,9,11,12) -0.0001 -DE/DX = 0.0 ! ! D72 D(3,15,17,2) 0.0002 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) 101.1829 -DE/DX = 0.0 ! ! D74 D(3,15,17,20) -115.1538 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -101.1635 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0192 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) 143.6826 -DE/DX = 0.0 ! ! D78 D(19,15,17,2) 115.1492 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) -143.6681 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) -0.0048 -DE/DX = 0.0 ! ! D81 D(3,15,19,21) 109.4618 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) -154.4359 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) -5.6395 -DE/DX = 0.0 ! ! D84 D(2,17,20,21) -109.4626 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) 5.6471 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) 154.4221 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) 9.0336 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) 128.3533 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) -110.4636 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) -9.0365 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) -128.3556 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) 110.4599 -DE/DX = 0.0 ! ! D93 D(19,21,23,6) 90.3012 -DE/DX = 0.0 ! ! D94 D(19,21,23,8) 27.6596 -DE/DX = 0.0 ! ! D95 D(20,21,23,6) -27.6586 -DE/DX = 0.0 ! ! D96 D(20,21,23,8) -90.3002 -DE/DX = 0.0 ! ! D97 D(22,21,23,6) -148.6797 -DE/DX = 0.0 ! ! D98 D(22,21,23,8) 148.6787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.215259 1.059475 0.006098 2 6 0 -3.661719 0.473700 -1.317960 3 6 0 -3.661836 3.202751 -1.318573 4 6 0 -3.215228 2.617634 0.005710 5 1 0 -3.904914 0.696865 0.780985 6 1 0 -2.232422 0.655104 0.272027 7 1 0 -3.904755 2.980654 0.780523 8 1 0 -2.232338 3.022104 0.271307 9 6 0 -4.604108 1.134132 -2.091575 10 1 0 -5.169675 0.593430 -2.847992 11 6 0 -4.604116 2.541888 -2.091917 12 1 0 -5.169690 3.082211 -2.848602 13 1 0 -3.559503 4.282890 -1.412904 14 1 0 -3.559430 -0.606496 -1.411690 15 6 0 -1.745899 2.532453 -2.433066 16 1 0 -2.025915 3.182209 -3.245416 17 6 0 -1.746009 1.143236 -2.432651 18 1 0 -2.025880 0.493122 -3.244776 19 8 0 -0.662559 2.986014 -1.684182 20 8 0 -0.662626 0.690027 -1.683550 21 6 0 -0.053862 1.838156 -1.100057 22 1 0 1.022762 1.838074 -1.315663 23 1 0 -0.220717 1.838471 -0.014141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515121 0.000000 3 C 2.558870 2.729051 0.000000 4 C 1.558158 2.558888 1.515106 0.000000 5 H 1.098891 2.124739 3.278215 2.183133 0.000000 6 H 1.095537 2.145660 3.326220 2.210963 1.748718 7 H 2.183132 3.278340 2.124745 1.098893 2.283788 8 H 2.210968 3.326149 2.145651 1.095541 2.909299 9 C 2.516885 1.386632 2.400956 2.920337 2.988591 10 H 3.490383 2.151572 3.379535 4.007603 3.844450 11 C 2.920298 2.400942 1.386611 2.516900 3.485191 12 H 4.007565 3.379523 2.151544 3.490394 4.523653 13 H 3.538710 3.811744 1.089068 2.214513 4.218060 14 H 2.214507 1.089069 3.811761 3.538716 2.574089 15 C 3.205964 3.025276 2.315645 2.848476 4.284957 16 H 4.061143 3.704992 2.527723 3.507567 5.091117 17 C 2.848370 2.315332 3.025421 3.205941 3.897124 18 H 3.507643 2.527640 3.705226 4.061250 4.447362 19 O 3.617303 3.929479 3.029243 3.083433 4.672272 20 O 3.083397 3.029028 3.929664 3.617326 4.072642 21 C 3.438655 3.863399 3.863593 3.438683 4.435252 22 H 4.507115 4.879127 4.879325 4.507138 5.475425 23 H 3.094273 3.924671 3.924806 3.094282 3.938121 6 7 8 9 10 6 H 0.000000 7 H 2.909201 0.000000 8 H 2.367001 1.748713 0.000000 9 C 3.382451 3.485352 3.843558 0.000000 10 H 4.285531 4.523823 4.925082 1.088298 0.000000 11 C 3.843581 2.988734 3.382420 1.407756 2.165178 12 H 4.925111 3.844596 4.285497 2.165176 2.488782 13 H 4.214376 2.574128 2.487471 3.386217 4.273669 14 H 2.487466 4.218138 4.214308 2.140884 2.468942 15 C 3.328464 3.897268 2.791060 3.200199 3.956541 16 H 4.336047 4.447341 3.526412 3.488990 4.091815 17 C 2.791084 4.284948 3.328371 2.878393 3.492318 18 H 3.526584 5.091268 4.336037 2.896208 3.170322 19 O 3.424086 4.072670 2.507878 4.373928 5.233833 20 O 2.507939 4.672262 3.424040 3.987354 4.656044 21 C 2.833434 4.435229 2.833396 4.709935 5.547626 22 H 3.810039 5.475391 3.809997 5.723568 6.499496 23 H 2.351427 3.938046 2.351401 4.901626 5.837210 11 12 13 14 15 11 C 0.000000 12 H 1.088300 0.000000 13 H 2.140879 2.468919 0.000000 14 H 3.386208 4.273666 4.889386 0.000000 15 C 2.878520 3.492457 2.719177 3.766312 0.000000 16 H 2.896151 3.170297 2.630872 4.479789 1.077267 17 C 3.200172 3.956544 3.766441 2.718900 1.389217 18 H 3.489101 4.091929 4.479966 2.630806 2.212720 19 O 3.987401 4.656111 3.185556 4.623013 1.392900 20 O 4.373956 5.233882 4.623182 3.185334 2.264903 21 C 4.709972 5.547683 4.285337 4.285142 2.263172 22 H 5.723607 6.499557 5.194587 5.194384 3.065327 23 H 4.901646 5.837242 4.367975 4.367839 2.942616 16 17 18 19 20 16 H 0.000000 17 C 2.212769 0.000000 18 H 2.689087 1.077275 0.000000 19 O 2.081990 2.264929 3.241698 0.000000 20 O 3.241752 1.392935 2.081984 2.295988 0.000000 21 C 3.209055 2.263202 3.209017 1.424532 1.424520 22 H 3.850334 3.065380 3.850271 2.072167 2.072169 23 H 3.937703 2.942628 3.937712 2.073913 2.073918 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792571 0.778927 1.416783 2 6 0 1.193865 1.364519 0.078263 3 6 0 1.194113 -1.364532 0.078066 4 6 0 0.792614 -0.779232 1.416635 5 1 0 1.508075 1.141692 2.167794 6 1 0 -0.180710 1.183290 1.715809 7 1 0 1.508027 -1.142096 2.167688 8 1 0 -0.180686 -1.183711 1.715457 9 6 0 2.109528 0.704014 -0.726747 10 1 0 2.649102 1.244628 -1.501982 11 6 0 2.109603 -0.703742 -0.726873 12 1 0 2.649235 -1.244154 -1.502210 13 1 0 1.088702 -2.444691 -0.012576 14 1 0 1.088397 2.444696 -0.012112 15 6 0 -0.758536 -0.694504 -0.970951 16 1 0 -0.506178 -1.344373 -1.792225 17 6 0 -0.758489 0.694713 -0.970753 18 1 0 -0.506341 1.344715 -1.791997 19 8 0 -1.815845 -1.148003 -0.185709 20 8 0 -1.815884 1.147984 -0.185432 21 6 0 -2.404457 -0.000085 0.418536 22 1 0 -3.487771 -0.000091 0.239545 23 1 0 -2.200892 -0.000223 1.498172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100527 1.0126945 0.9486288 ********************************************************************** 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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060553 0.374478 -0.033027 0.333676 0.375826 0.352752 2 C 0.374478 4.999310 -0.022705 -0.033026 -0.039439 -0.033808 3 C -0.033027 -0.022705 4.999271 0.374488 0.002383 0.001389 4 C 0.333676 -0.033026 0.374488 5.060544 -0.034062 -0.027674 5 H 0.375826 -0.039439 0.002383 -0.034062 0.602105 -0.042571 6 H 0.352752 -0.033808 0.001389 -0.027674 -0.042571 0.605940 7 H -0.034064 0.002385 -0.039441 0.375829 -0.012450 0.004405 8 H -0.027673 0.001388 -0.033807 0.352749 0.004406 -0.012410 9 C -0.023522 0.553346 -0.043954 -0.031229 -0.005868 0.003495 10 H 0.005698 -0.052127 0.006076 -0.000156 -0.000050 -0.000199 11 C -0.031230 -0.043946 0.553396 -0.023526 0.001689 0.001073 12 H -0.000156 0.006076 -0.052127 0.005698 -0.000001 0.000017 13 H 0.005215 0.000137 0.361916 -0.051198 -0.000112 -0.000156 14 H -0.051197 0.361914 0.000137 0.005215 -0.000656 -0.000666 15 C -0.014423 -0.006325 0.109682 -0.004117 0.000341 0.000554 16 H 0.000286 0.001041 -0.018633 0.000461 0.000003 -0.000050 17 C -0.004130 0.109718 -0.006323 -0.014416 0.002065 -0.010498 18 H 0.000462 -0.018648 0.001042 0.000286 -0.000059 0.000522 19 O 0.000321 -0.000389 -0.010799 -0.004493 -0.000028 0.000123 20 O -0.004491 -0.010802 -0.000388 0.000320 0.000029 0.013069 21 C -0.000444 0.000261 0.000261 -0.000445 -0.000014 -0.000290 22 H 0.000065 -0.000074 -0.000074 0.000065 -0.000002 0.000258 23 H 0.000522 0.000713 0.000713 0.000522 0.000088 -0.001798 7 8 9 10 11 12 1 C -0.034064 -0.027673 -0.023522 0.005698 -0.031230 -0.000156 2 C 0.002385 0.001388 0.553346 -0.052127 -0.043946 0.006076 3 C -0.039441 -0.033807 -0.043954 0.006076 0.553396 -0.052127 4 C 0.375829 0.352749 -0.031229 -0.000156 -0.023526 0.005698 5 H -0.012450 0.004406 -0.005868 -0.000050 0.001689 -0.000001 6 H 0.004405 -0.012410 0.003495 -0.000199 0.001073 0.000017 7 H 0.602109 -0.042574 0.001688 -0.000001 -0.005865 -0.000050 8 H -0.042574 0.605947 0.001073 0.000017 0.003493 -0.000199 9 C 0.001688 0.001073 4.906323 0.367133 0.509960 -0.051751 10 H -0.000001 0.000017 0.367133 0.624214 -0.051747 -0.007408 11 C -0.005865 0.003493 0.509960 -0.051747 4.906226 0.367130 12 H -0.000050 -0.000199 -0.051751 -0.007408 0.367130 0.624218 13 H -0.000656 -0.000666 0.007379 -0.000145 -0.042415 -0.007994 14 H -0.000112 -0.000156 -0.042416 -0.007993 0.007379 -0.000145 15 C 0.002064 -0.010504 -0.022842 -0.000074 -0.016887 0.000631 16 H -0.000059 0.000522 0.002108 0.000020 -0.004215 0.000298 17 C 0.000341 0.000554 -0.016917 0.000631 -0.022834 -0.000074 18 H 0.000003 -0.000050 -0.004215 0.000298 0.002107 0.000020 19 O 0.000029 0.013073 0.000474 0.000001 0.000580 -0.000014 20 O -0.000028 0.000123 0.000581 -0.000014 0.000474 0.000001 21 C -0.000014 -0.000290 -0.000126 0.000000 -0.000126 0.000000 22 H -0.000002 0.000259 0.000006 0.000000 0.000006 0.000000 23 H 0.000088 -0.001799 -0.000061 0.000000 -0.000061 0.000000 13 14 15 16 17 18 1 C 0.005215 -0.051197 -0.014423 0.000286 -0.004130 0.000462 2 C 0.000137 0.361914 -0.006325 0.001041 0.109718 -0.018648 3 C 0.361916 0.000137 0.109682 -0.018633 -0.006323 0.001042 4 C -0.051198 0.005215 -0.004117 0.000461 -0.014416 0.000286 5 H -0.000112 -0.000656 0.000341 0.000003 0.002065 -0.000059 6 H -0.000156 -0.000666 0.000554 -0.000050 -0.010498 0.000522 7 H -0.000656 -0.000112 0.002064 -0.000059 0.000341 0.000003 8 H -0.000666 -0.000156 -0.010504 0.000522 0.000554 -0.000050 9 C 0.007379 -0.042416 -0.022842 0.002108 -0.016917 -0.004215 10 H -0.000145 -0.007993 -0.000074 0.000020 0.000631 0.000298 11 C -0.042415 0.007379 -0.016887 -0.004215 -0.022834 0.002107 12 H -0.007994 -0.000145 0.000631 0.000298 -0.000074 0.000020 13 H 0.613630 -0.000004 -0.008905 -0.000380 0.001099 -0.000034 14 H -0.000004 0.613631 0.001100 -0.000034 -0.008909 -0.000381 15 C -0.008905 0.001100 4.923693 0.381022 0.490186 -0.042180 16 H -0.000380 -0.000034 0.381022 0.540711 -0.042182 -0.000192 17 C 0.001099 -0.008909 0.490186 -0.042182 4.923729 0.381023 18 H -0.000034 -0.000381 -0.042180 -0.000192 0.381023 0.540735 19 O 0.000524 -0.000011 0.230638 -0.036733 -0.039162 0.002500 20 O -0.000011 0.000524 -0.039161 0.002500 0.230620 -0.036735 21 C -0.000038 -0.000038 -0.058169 0.005649 -0.058172 0.005648 22 H 0.000000 0.000000 0.003980 0.000082 0.003981 0.000082 23 H 0.000009 0.000009 0.004885 -0.000393 0.004884 -0.000394 19 20 21 22 23 1 C 0.000321 -0.004491 -0.000444 0.000065 0.000522 2 C -0.000389 -0.010802 0.000261 -0.000074 0.000713 3 C -0.010799 -0.000388 0.000261 -0.000074 0.000713 4 C -0.004493 0.000320 -0.000445 0.000065 0.000522 5 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 6 H 0.000123 0.013069 -0.000290 0.000258 -0.001798 7 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 8 H 0.013073 0.000123 -0.000290 0.000259 -0.001799 9 C 0.000474 0.000581 -0.000126 0.000006 -0.000061 10 H 0.000001 -0.000014 0.000000 0.000000 0.000000 11 C 0.000580 0.000474 -0.000126 0.000006 -0.000061 12 H -0.000014 0.000001 0.000000 0.000000 0.000000 13 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 14 H -0.000011 0.000524 -0.000038 0.000000 0.000009 15 C 0.230638 -0.039161 -0.058169 0.003980 0.004885 16 H -0.036733 0.002500 0.005649 0.000082 -0.000393 17 C -0.039162 0.230620 -0.058172 0.003981 0.004884 18 H 0.002500 -0.036735 0.005648 0.000082 -0.000394 19 O 8.190582 -0.042474 0.255626 -0.035477 -0.050903 20 O -0.042474 8.190611 0.255642 -0.035479 -0.050904 21 C 0.255626 0.255642 4.669088 0.366200 0.360629 22 H -0.035477 -0.035479 0.366200 0.618340 -0.072749 23 H -0.050903 -0.050904 0.360629 -0.072749 0.665397 Mulliken charges: 1 1 C -0.285496 2 C -0.149479 3 C -0.149476 4 C -0.285512 5 H 0.146377 6 H 0.146523 7 H 0.146376 8 H 0.146525 9 C -0.110663 10 H 0.115825 11 C -0.110660 12 H 0.115827 13 H 0.122805 14 H 0.122808 15 C 0.074809 16 H 0.168166 17 C 0.074785 18 H 0.168159 19 O -0.473989 20 O -0.474008 21 C 0.199161 22 H 0.150533 23 H 0.140603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007403 2 C -0.026671 3 C -0.026671 4 C 0.007389 9 C 0.005163 11 C 0.005167 15 C 0.242975 17 C 0.242944 19 O -0.473989 20 O -0.474008 21 C 0.490298 Electronic spatial extent (au): = 1462.9367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= -0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0004 XZ= -2.5914 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0004 XZ= -2.5914 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3442 YYY= 0.0012 ZZZ= -4.5867 XYY= 4.5873 XXY= -0.0019 XXZ= 2.3255 XZZ= -4.2953 YZZ= -0.0007 YYZ= -4.6289 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3995 YYYY= -454.0307 ZZZZ= -400.8078 XXXY= 0.0046 XXXZ= -25.2344 YYYX= -0.0002 YYYZ= -0.0003 ZZZX= 1.4106 ZZZY= 0.0027 XXYY= -270.3239 XXZZ= -230.4654 YYZZ= -137.0200 XXYZ= -0.0027 YYXZ= -2.4751 ZZXY= -0.0007 N-N= 6.505227615621D+02 E-N=-2.466014085712D+03 KE= 4.958562917431D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RB3LYP|6-31G(d)|C9H12O2|FP1615|21-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,-3.2152586558,1.05947 5356,0.0060983982|C,-3.6617189845,0.4736997716,-1.3179598809|C,-3.6618 364979,3.2027511676,-1.3185730058|C,-3.2152280118,2.6176336867,0.00570 98889|H,-3.9049143069,0.6968652634,0.7809850789|H,-2.2324218534,0.6551 03838,0.272026603|H,-3.9047553374,2.9806535625,0.7805227403|H,-2.23233 84001,3.0221044074,0.2713072762|C,-4.6041076684,1.134132058,-2.0915748 601|H,-5.1696747747,0.593429521,-2.8479919795|C,-4.6041156208,2.541888 0933,-2.0919171063|H,-5.1696903797,3.0822114905,-2.8486021511|H,-3.559 5031436,4.2828897324,-1.4129036507|H,-3.5594297661,-0.6064963846,-1.41 16900722|C,-1.7458985335,2.5324528597,-2.4330660593|H,-2.0259147984,3. 1822094437,-3.2454155306|C,-1.7460088354,1.1432355967,-2.43265124|H,-2 .0258800423,0.4931222384,-3.2447757871|O,-0.662558561,2.9860141952,-1. 68418214|O,-0.6626260049,0.6900267305,-1.6835500409|C,-0.0538622764,1. 8381559177,-1.1000565007|H,1.0227618711,1.8380741278,-1.3156627351|H,- 0.2207169979,1.8384714467,-0.0141412453||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-500.488669|RMSD=8.575e-009|RMSF=1.456e-005|Dipole=0.1114244, 0.0000292,-0.1023582|Quadrupole=-1.0451206,-1.3285397,2.3736602,0.0006 147,2.0471391,0.0008487|PG=C01 [X(C9H12O2)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 17 minutes 29.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 13:39:57 2018. 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstateBY3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2152586558,1.059475356,0.0060983982 C,0,-3.6617189845,0.4736997716,-1.3179598809 C,0,-3.6618364979,3.2027511676,-1.3185730058 C,0,-3.2152280118,2.6176336867,0.0057098889 H,0,-3.9049143069,0.6968652634,0.7809850789 H,0,-2.2324218534,0.655103838,0.272026603 H,0,-3.9047553374,2.9806535625,0.7805227403 H,0,-2.2323384001,3.0221044074,0.2713072762 C,0,-4.6041076684,1.134132058,-2.0915748601 H,0,-5.1696747747,0.593429521,-2.8479919795 C,0,-4.6041156208,2.5418880933,-2.0919171063 H,0,-5.1696903797,3.0822114905,-2.8486021511 H,0,-3.5595031436,4.2828897324,-1.4129036507 H,0,-3.5594297661,-0.6064963846,-1.4116900722 C,0,-1.7458985335,2.5324528597,-2.4330660593 H,0,-2.0259147984,3.1822094437,-3.2454155306 C,0,-1.7460088354,1.1432355967,-2.43265124 H,0,-2.0258800423,0.4931222384,-3.2447757871 O,0,-0.662558561,2.9860141952,-1.68418214 O,0,-0.6626260049,0.6900267305,-1.6835500409 C,0,-0.0538622764,1.8381559177,-1.1000565007 H,0,1.0227618711,1.8380741278,-1.3156627351 H,0,-0.2207169979,1.8384714467,-0.0141412453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.3153 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3866 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(6,23) 2.3514 calculate D2E/DX2 analytically ! ! R15 R(8,23) 2.3514 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.4078 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7312 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.6813 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.4983 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.2789 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.6633 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6682 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.2437 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5313 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 93.7336 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 119.2237 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 98.9744 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 99.6525 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 120.2473 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.533 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 93.7265 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 119.2251 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 98.9673 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 99.6518 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.7308 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.2786 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 111.6635 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.6825 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.4984 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.6673 calculate D2E/DX2 analytically ! ! A25 A(1,6,23) 123.5194 calculate D2E/DX2 analytically ! ! A26 A(4,8,23) 123.5219 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 120.2866 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 118.4522 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 119.7794 calculate D2E/DX2 analytically ! ! A30 A(3,11,9) 118.4547 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 120.2855 calculate D2E/DX2 analytically ! ! A32 A(9,11,12) 119.779 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.4686 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 106.8134 calculate D2E/DX2 analytically ! ! A35 A(3,15,19) 106.8873 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1107 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 114.2797 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 108.9974 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 106.8211 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 88.4801 calculate D2E/DX2 analytically ! ! A41 A(2,17,20) 106.8897 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.1048 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 108.9935 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 114.276 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 106.8826 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 106.8833 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7867 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.887 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7876 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8882 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(6,23,8) 60.439 calculate D2E/DX2 analytically ! ! A54 A(6,23,21) 104.4818 calculate D2E/DX2 analytically ! ! A55 A(8,23,21) 104.4809 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -32.6297 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 172.5759 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 70.0207 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 87.9857 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -66.8087 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -169.3639 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -157.5845 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 47.621 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -54.9342 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0075 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 119.705 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -123.7582 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -119.6888 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0086 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.5454 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.7733 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.5292 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0076 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,23) 101.4489 calculate D2E/DX2 analytically ! ! D20 D(4,1,6,23) -24.1223 calculate D2E/DX2 analytically ! ! D21 D(5,1,6,23) -142.8325 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -159.4692 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 34.4455 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,10) -5.5939 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,11) -171.6792 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,10) 100.8367 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,11) -65.2485 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -64.8974 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 166.6079 calculate D2E/DX2 analytically ! ! D30 D(1,2,17,20) 51.6622 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,15) 56.5228 calculate D2E/DX2 analytically ! ! D32 D(9,2,17,18) -71.9718 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,20) 173.0824 calculate D2E/DX2 analytically ! ! D34 D(14,2,17,15) 178.4087 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,18) 49.9141 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,20) -65.0316 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 32.6155 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -88.0002 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 157.5704 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -172.5741 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 66.8102 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -47.6192 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -70.0229 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) 169.3614 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 54.932 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -34.4348 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 159.4751 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,9) 171.6732 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,12) 5.5831 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,9) 65.2474 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,12) -100.8427 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -166.6061 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 64.8987 calculate D2E/DX2 analytically ! ! D54 D(4,3,15,19) -51.6604 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,16) 71.9728 calculate D2E/DX2 analytically ! ! D56 D(11,3,15,17) -56.5224 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,19) -173.0815 calculate D2E/DX2 analytically ! ! D58 D(13,3,15,16) -49.9123 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,17) -178.4074 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,19) 65.0335 calculate D2E/DX2 analytically ! ! D61 D(1,4,8,23) 24.1111 calculate D2E/DX2 analytically ! ! D62 D(3,4,8,23) -101.4597 calculate D2E/DX2 analytically ! ! D63 D(7,4,8,23) 142.8207 calculate D2E/DX2 analytically ! ! D64 D(1,6,23,8) 26.0717 calculate D2E/DX2 analytically ! ! D65 D(1,6,23,21) -72.5796 calculate D2E/DX2 analytically ! ! D66 D(4,8,23,6) -26.0668 calculate D2E/DX2 analytically ! ! D67 D(4,8,23,21) 72.5861 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) -0.0049 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 166.1576 calculate D2E/DX2 analytically ! ! D70 D(10,9,11,3) -166.1626 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,12) -0.0001 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) 0.0002 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) 101.1829 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,20) -115.1538 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -101.1635 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0192 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) 143.6826 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,2) 115.1492 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) -143.6681 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) -0.0048 calculate D2E/DX2 analytically ! ! D81 D(3,15,19,21) 109.4618 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) -154.4359 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) -5.6395 calculate D2E/DX2 analytically ! ! D84 D(2,17,20,21) -109.4626 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) 5.6471 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) 154.4221 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) 9.0336 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) 128.3533 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) -110.4636 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) -9.0365 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) -128.3556 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) 110.4599 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,6) 90.3012 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,8) 27.6596 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,6) -27.6586 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,8) -90.3002 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,6) -148.6797 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,8) 148.6787 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 -3.215259 1.059475 0.006098 2 6 0 -3.661719 0.473700 -1.317960 3 6 0 -3.661836 3.202751 -1.318573 4 6 0 -3.215228 2.617634 0.005710 5 1 0 -3.904914 0.696865 0.780985 6 1 0 -2.232422 0.655104 0.272027 7 1 0 -3.904755 2.980654 0.780523 8 1 0 -2.232338 3.022104 0.271307 9 6 0 -4.604108 1.134132 -2.091575 10 1 0 -5.169675 0.593430 -2.847992 11 6 0 -4.604116 2.541888 -2.091917 12 1 0 -5.169690 3.082211 -2.848602 13 1 0 -3.559503 4.282890 -1.412904 14 1 0 -3.559430 -0.606496 -1.411690 15 6 0 -1.745899 2.532453 -2.433066 16 1 0 -2.025915 3.182209 -3.245416 17 6 0 -1.746009 1.143236 -2.432651 18 1 0 -2.025880 0.493122 -3.244776 19 8 0 -0.662559 2.986014 -1.684182 20 8 0 -0.662626 0.690027 -1.683550 21 6 0 -0.053862 1.838156 -1.100057 22 1 0 1.022762 1.838074 -1.315663 23 1 0 -0.220717 1.838471 -0.014141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515121 0.000000 3 C 2.558870 2.729051 0.000000 4 C 1.558158 2.558888 1.515106 0.000000 5 H 1.098891 2.124739 3.278215 2.183133 0.000000 6 H 1.095537 2.145660 3.326220 2.210963 1.748718 7 H 2.183132 3.278340 2.124745 1.098893 2.283788 8 H 2.210968 3.326149 2.145651 1.095541 2.909299 9 C 2.516885 1.386632 2.400956 2.920337 2.988591 10 H 3.490383 2.151572 3.379535 4.007603 3.844450 11 C 2.920298 2.400942 1.386611 2.516900 3.485191 12 H 4.007565 3.379523 2.151544 3.490394 4.523653 13 H 3.538710 3.811744 1.089068 2.214513 4.218060 14 H 2.214507 1.089069 3.811761 3.538716 2.574089 15 C 3.205964 3.025276 2.315645 2.848476 4.284957 16 H 4.061143 3.704992 2.527723 3.507567 5.091117 17 C 2.848370 2.315332 3.025421 3.205941 3.897124 18 H 3.507643 2.527640 3.705226 4.061250 4.447362 19 O 3.617303 3.929479 3.029243 3.083433 4.672272 20 O 3.083397 3.029028 3.929664 3.617326 4.072642 21 C 3.438655 3.863399 3.863593 3.438683 4.435252 22 H 4.507115 4.879127 4.879325 4.507138 5.475425 23 H 3.094273 3.924671 3.924806 3.094282 3.938121 6 7 8 9 10 6 H 0.000000 7 H 2.909201 0.000000 8 H 2.367001 1.748713 0.000000 9 C 3.382451 3.485352 3.843558 0.000000 10 H 4.285531 4.523823 4.925082 1.088298 0.000000 11 C 3.843581 2.988734 3.382420 1.407756 2.165178 12 H 4.925111 3.844596 4.285497 2.165176 2.488782 13 H 4.214376 2.574128 2.487471 3.386217 4.273669 14 H 2.487466 4.218138 4.214308 2.140884 2.468942 15 C 3.328464 3.897268 2.791060 3.200199 3.956541 16 H 4.336047 4.447341 3.526412 3.488990 4.091815 17 C 2.791084 4.284948 3.328371 2.878393 3.492318 18 H 3.526584 5.091268 4.336037 2.896208 3.170322 19 O 3.424086 4.072670 2.507878 4.373928 5.233833 20 O 2.507939 4.672262 3.424040 3.987354 4.656044 21 C 2.833434 4.435229 2.833396 4.709935 5.547626 22 H 3.810039 5.475391 3.809997 5.723568 6.499496 23 H 2.351427 3.938046 2.351401 4.901626 5.837210 11 12 13 14 15 11 C 0.000000 12 H 1.088300 0.000000 13 H 2.140879 2.468919 0.000000 14 H 3.386208 4.273666 4.889386 0.000000 15 C 2.878520 3.492457 2.719177 3.766312 0.000000 16 H 2.896151 3.170297 2.630872 4.479789 1.077267 17 C 3.200172 3.956544 3.766441 2.718900 1.389217 18 H 3.489101 4.091929 4.479966 2.630806 2.212720 19 O 3.987401 4.656111 3.185556 4.623013 1.392900 20 O 4.373956 5.233882 4.623182 3.185334 2.264903 21 C 4.709972 5.547683 4.285337 4.285142 2.263172 22 H 5.723607 6.499557 5.194587 5.194384 3.065327 23 H 4.901646 5.837242 4.367975 4.367839 2.942616 16 17 18 19 20 16 H 0.000000 17 C 2.212769 0.000000 18 H 2.689087 1.077275 0.000000 19 O 2.081990 2.264929 3.241698 0.000000 20 O 3.241752 1.392935 2.081984 2.295988 0.000000 21 C 3.209055 2.263202 3.209017 1.424532 1.424520 22 H 3.850334 3.065380 3.850271 2.072167 2.072169 23 H 3.937703 2.942628 3.937712 2.073913 2.073918 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792571 0.778927 1.416783 2 6 0 1.193865 1.364519 0.078263 3 6 0 1.194113 -1.364532 0.078066 4 6 0 0.792614 -0.779232 1.416635 5 1 0 1.508075 1.141692 2.167794 6 1 0 -0.180710 1.183290 1.715809 7 1 0 1.508027 -1.142096 2.167688 8 1 0 -0.180686 -1.183711 1.715457 9 6 0 2.109528 0.704014 -0.726747 10 1 0 2.649102 1.244628 -1.501982 11 6 0 2.109603 -0.703742 -0.726873 12 1 0 2.649235 -1.244154 -1.502210 13 1 0 1.088702 -2.444691 -0.012576 14 1 0 1.088397 2.444696 -0.012112 15 6 0 -0.758536 -0.694504 -0.970951 16 1 0 -0.506178 -1.344373 -1.792225 17 6 0 -0.758489 0.694713 -0.970753 18 1 0 -0.506341 1.344715 -1.791997 19 8 0 -1.815845 -1.148003 -0.185709 20 8 0 -1.815884 1.147984 -0.185432 21 6 0 -2.404457 -0.000085 0.418536 22 1 0 -3.487771 -0.000091 0.239545 23 1 0 -2.200892 -0.000223 1.498172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100527 1.0126945 0.9486288 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 650.5227615621 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstateBY3.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) = -500.488668968 A.U. after 2 cycles NFock= 2 Conv=0.82D-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 8.75D+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 4.84D-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. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.75D-13 1.00D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060553 0.374478 -0.033027 0.333676 0.375826 0.352753 2 C 0.374478 4.999311 -0.022705 -0.033026 -0.039439 -0.033808 3 C -0.033027 -0.022705 4.999271 0.374488 0.002383 0.001389 4 C 0.333676 -0.033026 0.374488 5.060544 -0.034062 -0.027674 5 H 0.375826 -0.039439 0.002383 -0.034062 0.602105 -0.042571 6 H 0.352753 -0.033808 0.001389 -0.027674 -0.042571 0.605940 7 H -0.034064 0.002385 -0.039441 0.375829 -0.012450 0.004405 8 H -0.027673 0.001388 -0.033807 0.352749 0.004406 -0.012410 9 C -0.023522 0.553345 -0.043954 -0.031229 -0.005868 0.003495 10 H 0.005698 -0.052127 0.006076 -0.000156 -0.000050 -0.000199 11 C -0.031230 -0.043946 0.553396 -0.023526 0.001689 0.001073 12 H -0.000156 0.006076 -0.052127 0.005698 -0.000001 0.000017 13 H 0.005215 0.000137 0.361916 -0.051198 -0.000112 -0.000156 14 H -0.051197 0.361914 0.000137 0.005215 -0.000656 -0.000666 15 C -0.014423 -0.006325 0.109682 -0.004117 0.000341 0.000554 16 H 0.000286 0.001041 -0.018633 0.000461 0.000003 -0.000050 17 C -0.004130 0.109718 -0.006323 -0.014416 0.002065 -0.010498 18 H 0.000462 -0.018648 0.001042 0.000286 -0.000059 0.000522 19 O 0.000321 -0.000389 -0.010799 -0.004493 -0.000028 0.000123 20 O -0.004491 -0.010802 -0.000388 0.000320 0.000029 0.013069 21 C -0.000444 0.000261 0.000261 -0.000445 -0.000014 -0.000290 22 H 0.000065 -0.000074 -0.000074 0.000065 -0.000002 0.000258 23 H 0.000522 0.000713 0.000713 0.000523 0.000088 -0.001798 7 8 9 10 11 12 1 C -0.034064 -0.027673 -0.023522 0.005698 -0.031230 -0.000156 2 C 0.002385 0.001388 0.553345 -0.052127 -0.043946 0.006076 3 C -0.039441 -0.033807 -0.043954 0.006076 0.553396 -0.052127 4 C 0.375829 0.352749 -0.031229 -0.000156 -0.023526 0.005698 5 H -0.012450 0.004406 -0.005868 -0.000050 0.001689 -0.000001 6 H 0.004405 -0.012410 0.003495 -0.000199 0.001073 0.000017 7 H 0.602109 -0.042574 0.001688 -0.000001 -0.005865 -0.000050 8 H -0.042574 0.605947 0.001073 0.000017 0.003493 -0.000199 9 C 0.001688 0.001073 4.906322 0.367133 0.509960 -0.051751 10 H -0.000001 0.000017 0.367133 0.624214 -0.051747 -0.007408 11 C -0.005865 0.003493 0.509960 -0.051747 4.906225 0.367130 12 H -0.000050 -0.000199 -0.051751 -0.007408 0.367130 0.624218 13 H -0.000656 -0.000666 0.007379 -0.000145 -0.042415 -0.007994 14 H -0.000112 -0.000156 -0.042416 -0.007993 0.007379 -0.000145 15 C 0.002064 -0.010504 -0.022842 -0.000074 -0.016887 0.000631 16 H -0.000059 0.000522 0.002108 0.000020 -0.004215 0.000298 17 C 0.000341 0.000554 -0.016917 0.000631 -0.022834 -0.000074 18 H 0.000003 -0.000050 -0.004215 0.000298 0.002107 0.000020 19 O 0.000029 0.013073 0.000474 0.000001 0.000580 -0.000014 20 O -0.000028 0.000123 0.000581 -0.000014 0.000474 0.000001 21 C -0.000014 -0.000290 -0.000126 0.000000 -0.000126 0.000000 22 H -0.000002 0.000259 0.000006 0.000000 0.000006 0.000000 23 H 0.000088 -0.001799 -0.000061 0.000000 -0.000061 0.000000 13 14 15 16 17 18 1 C 0.005215 -0.051197 -0.014423 0.000286 -0.004130 0.000462 2 C 0.000137 0.361914 -0.006325 0.001041 0.109718 -0.018648 3 C 0.361916 0.000137 0.109682 -0.018633 -0.006323 0.001042 4 C -0.051198 0.005215 -0.004117 0.000461 -0.014416 0.000286 5 H -0.000112 -0.000656 0.000341 0.000003 0.002065 -0.000059 6 H -0.000156 -0.000666 0.000554 -0.000050 -0.010498 0.000522 7 H -0.000656 -0.000112 0.002064 -0.000059 0.000341 0.000003 8 H -0.000666 -0.000156 -0.010504 0.000522 0.000554 -0.000050 9 C 0.007379 -0.042416 -0.022842 0.002108 -0.016917 -0.004215 10 H -0.000145 -0.007993 -0.000074 0.000020 0.000631 0.000298 11 C -0.042415 0.007379 -0.016887 -0.004215 -0.022834 0.002107 12 H -0.007994 -0.000145 0.000631 0.000298 -0.000074 0.000020 13 H 0.613630 -0.000004 -0.008905 -0.000380 0.001099 -0.000034 14 H -0.000004 0.613631 0.001100 -0.000034 -0.008909 -0.000381 15 C -0.008905 0.001100 4.923692 0.381023 0.490186 -0.042180 16 H -0.000380 -0.000034 0.381023 0.540711 -0.042182 -0.000192 17 C 0.001099 -0.008909 0.490186 -0.042182 4.923731 0.381023 18 H -0.000034 -0.000381 -0.042180 -0.000192 0.381023 0.540735 19 O 0.000524 -0.000011 0.230638 -0.036733 -0.039162 0.002500 20 O -0.000011 0.000524 -0.039161 0.002500 0.230620 -0.036735 21 C -0.000038 -0.000038 -0.058169 0.005649 -0.058172 0.005648 22 H 0.000000 0.000000 0.003980 0.000082 0.003981 0.000082 23 H 0.000009 0.000009 0.004885 -0.000393 0.004884 -0.000394 19 20 21 22 23 1 C 0.000321 -0.004491 -0.000444 0.000065 0.000522 2 C -0.000389 -0.010802 0.000261 -0.000074 0.000713 3 C -0.010799 -0.000388 0.000261 -0.000074 0.000713 4 C -0.004493 0.000320 -0.000445 0.000065 0.000523 5 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 6 H 0.000123 0.013069 -0.000290 0.000258 -0.001798 7 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 8 H 0.013073 0.000123 -0.000290 0.000259 -0.001799 9 C 0.000474 0.000581 -0.000126 0.000006 -0.000061 10 H 0.000001 -0.000014 0.000000 0.000000 0.000000 11 C 0.000580 0.000474 -0.000126 0.000006 -0.000061 12 H -0.000014 0.000001 0.000000 0.000000 0.000000 13 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 14 H -0.000011 0.000524 -0.000038 0.000000 0.000009 15 C 0.230638 -0.039161 -0.058169 0.003980 0.004885 16 H -0.036733 0.002500 0.005649 0.000082 -0.000393 17 C -0.039162 0.230620 -0.058172 0.003981 0.004884 18 H 0.002500 -0.036735 0.005648 0.000082 -0.000394 19 O 8.190582 -0.042474 0.255626 -0.035477 -0.050903 20 O -0.042474 8.190611 0.255642 -0.035479 -0.050904 21 C 0.255626 0.255642 4.669088 0.366200 0.360629 22 H -0.035477 -0.035479 0.366200 0.618340 -0.072749 23 H -0.050903 -0.050904 0.360629 -0.072749 0.665397 Mulliken charges: 1 1 C -0.285496 2 C -0.149480 3 C -0.149476 4 C -0.285512 5 H 0.146377 6 H 0.146523 7 H 0.146376 8 H 0.146525 9 C -0.110663 10 H 0.115825 11 C -0.110660 12 H 0.115827 13 H 0.122805 14 H 0.122808 15 C 0.074810 16 H 0.168166 17 C 0.074784 18 H 0.168159 19 O -0.473989 20 O -0.474008 21 C 0.199161 22 H 0.150533 23 H 0.140604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007403 2 C -0.026671 3 C -0.026671 4 C 0.007389 9 C 0.005163 11 C 0.005167 15 C 0.242976 17 C 0.242943 19 O -0.473989 20 O -0.474008 21 C 0.490298 APT charges: 1 1 C 0.068952 2 C 0.123573 3 C 0.123468 4 C 0.068951 5 H -0.041900 6 H -0.021302 7 H -0.041903 8 H -0.021301 9 C -0.099270 10 H 0.001915 11 C -0.099112 12 H 0.001908 13 H -0.027097 14 H -0.027095 15 C 0.345830 16 H 0.008133 17 C 0.345728 18 H 0.008115 19 O -0.678527 20 O -0.678434 21 C 0.788441 22 H -0.078392 23 H -0.070682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005750 2 C 0.096477 3 C 0.096371 4 C 0.005747 9 C -0.097355 11 C -0.097204 15 C 0.353963 17 C 0.353843 19 O -0.678527 20 O -0.678434 21 C 0.639368 Electronic spatial extent (au): = 1462.9367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= -0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0004 XZ= -2.5914 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0004 XZ= -2.5914 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3442 YYY= 0.0011 ZZZ= -4.5868 XYY= 4.5873 XXY= -0.0019 XXZ= 2.3255 XZZ= -4.2953 YZZ= -0.0007 YYZ= -4.6289 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3993 YYYY= -454.0307 ZZZZ= -400.8078 XXXY= 0.0046 XXXZ= -25.2344 YYYX= -0.0002 YYYZ= -0.0003 ZZZX= 1.4106 ZZZY= 0.0027 XXYY= -270.3238 XXZZ= -230.4654 YYZZ= -137.0200 XXYZ= -0.0027 YYXZ= -2.4751 ZZXY= -0.0007 N-N= 6.505227615621D+02 E-N=-2.466014089241D+03 KE= 4.958562922303D+02 Exact polarizability: 121.195 0.002 96.577 -6.400 -0.001 86.091 Approx polarizability: 204.024 0.008 180.116 -8.212 0.001 127.239 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 --- -528.9548 -6.1570 0.0006 0.0006 0.0009 2.3586 Low frequencies --- 12.7555 98.5148 123.2522 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5913866 5.1139872 9.0105128 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 -- -528.9548 98.5091 123.2479 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 5 1 -0.11 -0.02 0.11 0.07 0.10 0.02 0.05 -0.01 0.02 6 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 7 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 8 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 9 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 10 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 11 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 12 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 13 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 14 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 15 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 16 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 17 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 18 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 19 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 20 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 23 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1225 172.9575 199.8758 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0263 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.05 0.21 0.00 0.11 0.16 -0.01 0.05 2 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 4 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 5 1 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 6 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 7 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 8 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 9 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 10 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 11 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 12 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 13 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 14 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 15 6 0.06 -0.07 0.09 0.02 0.00 0.09 0.01 -0.02 0.00 16 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 17 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 18 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 19 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 20 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.3123 278.3905 369.6465 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 6 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 7 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 8 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 9 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 10 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 11 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 12 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 13 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 14 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 15 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 16 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 17 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 18 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 19 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 20 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8304 539.4905 592.9267 Red. masses -- 4.7183 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.05 0.03 -0.15 -0.16 -0.01 0.06 0.04 2 6 0.11 0.05 0.02 0.02 0.03 -0.14 -0.11 -0.03 0.01 3 6 -0.11 0.05 -0.02 -0.02 0.03 0.14 0.10 -0.04 -0.01 4 6 -0.02 -0.11 0.05 -0.03 -0.15 0.16 0.01 0.06 -0.04 5 1 -0.10 -0.10 0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 6 1 -0.02 -0.10 -0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 7 1 0.10 -0.10 -0.06 -0.09 -0.09 0.25 -0.17 0.03 0.11 8 1 0.02 -0.10 0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 9 6 -0.14 0.04 -0.20 0.21 0.14 0.00 0.04 -0.06 0.16 10 1 -0.31 -0.03 -0.37 0.45 0.05 0.11 0.18 0.04 0.33 11 6 0.14 0.04 0.20 -0.21 0.14 0.00 -0.04 -0.07 -0.16 12 1 0.31 -0.03 0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 13 1 0.03 0.03 -0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 14 1 -0.03 0.03 0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 15 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 16 1 0.13 0.03 0.12 0.10 -0.05 0.11 0.24 -0.04 0.23 17 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 18 1 -0.13 0.03 -0.12 -0.10 -0.05 -0.11 -0.23 -0.04 -0.23 19 8 -0.06 0.03 -0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 20 8 0.06 0.03 0.06 0.01 -0.01 0.01 0.05 0.03 0.06 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 595.6484 707.4186 745.6967 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6179 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 2 6 -0.02 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 5 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 6 1 0.09 -0.04 0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 7 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 8 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 9 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 10 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 11 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 12 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 13 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 14 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 15 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 16 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 17 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 18 1 0.20 0.00 0.15 -0.26 -0.06 -0.19 -0.14 0.22 0.04 19 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 22 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 23 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.9356 811.9935 834.9587 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2610 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 2 6 0.02 0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 3 6 0.02 -0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 4 6 0.03 -0.03 0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 5 1 -0.15 0.12 0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 6 1 -0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 -0.02 -0.05 7 1 -0.15 -0.12 0.15 -0.06 -0.03 0.11 0.07 -0.02 -0.15 8 1 -0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 -0.01 0.05 9 6 0.03 0.00 0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 10 1 -0.22 -0.09 -0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 11 6 0.03 0.00 0.03 0.10 -0.04 0.02 -0.06 0.01 0.00 12 1 -0.22 0.09 -0.21 -0.15 0.00 -0.17 0.14 -0.04 0.18 13 1 -0.06 -0.03 -0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 14 1 -0.06 0.03 -0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 15 6 0.01 -0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 16 1 -0.37 0.21 -0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 17 6 0.01 0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 18 1 -0.36 -0.21 -0.32 -0.18 -0.05 -0.21 -0.36 -0.21 -0.42 19 8 -0.01 -0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 20 8 -0.01 0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 23 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1824 855.6425 875.7952 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.10 0.04 0.06 0.08 0.02 0.01 -0.01 2 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 3 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 -0.11 -0.14 0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 5 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 6 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 7 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 8 1 0.08 -0.41 0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 9 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 10 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 11 6 0.05 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 12 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 13 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 14 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 15 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 16 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 17 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 18 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8136 948.4777 961.8779 Red. masses -- 2.2220 3.1704 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6384 48.5522 1.5843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 2 6 -0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 3 6 0.02 0.12 0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 4 6 0.05 -0.04 -0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 5 1 -0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 6 1 -0.09 -0.24 0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 7 1 0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 8 1 0.09 -0.24 -0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 9 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 10 1 0.22 -0.24 -0.07 0.22 -0.04 0.11 -0.25 -0.10 -0.20 11 6 -0.04 -0.04 0.04 0.02 -0.01 0.04 0.03 0.03 0.04 12 1 -0.22 -0.24 0.07 -0.22 -0.04 -0.11 -0.24 0.10 -0.19 13 1 0.05 0.11 0.25 0.05 0.02 0.08 0.50 -0.07 0.15 14 1 -0.05 0.11 -0.25 -0.06 0.02 -0.08 0.50 0.07 0.15 15 6 0.03 0.00 -0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 16 1 -0.01 0.11 -0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 17 6 -0.03 0.00 0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 18 1 0.01 0.11 0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 19 8 -0.01 -0.04 0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 20 8 0.01 -0.04 -0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 22 1 0.00 0.13 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4821 1006.9269 1012.1108 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8708 19.5946 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 2 6 -0.01 0.10 -0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 0.01 0.10 0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 5 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 6 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 7 1 -0.06 -0.07 0.12 0.04 0.12 0.00 0.01 0.05 -0.06 8 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 9 6 0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 10 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 11 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 12 1 0.52 -0.13 0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 13 1 -0.14 0.11 0.01 -0.23 0.01 -0.03 -0.49 0.00 -0.33 14 1 0.13 0.11 -0.01 -0.23 -0.01 -0.02 0.49 0.00 0.33 15 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 16 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 17 6 0.01 -0.01 0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 18 1 0.07 -0.04 0.01 0.15 0.24 -0.08 0.08 0.01 0.05 19 8 0.00 0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 20 8 0.00 0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2488 1053.6151 1071.0827 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1594 5.9490 97.2712 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 -0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 2 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 3 6 0.05 0.13 0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 4 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 5 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 6 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 7 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 8 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 9 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 10 1 0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 11 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 12 1 0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 13 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 14 1 0.15 -0.17 -0.33 0.13 0.07 0.06 0.14 0.03 0.08 15 6 0.01 0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 16 1 -0.01 0.13 -0.09 0.06 0.00 -0.03 0.29 0.50 -0.16 17 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 18 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 0.29 -0.50 -0.16 19 8 0.01 0.00 -0.01 -0.02 0.01 0.01 0.08 0.00 -0.06 20 8 0.01 0.00 -0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 21 6 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 22 1 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.11 23 1 -0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2417 1111.4626 1158.0974 Red. masses -- 3.1509 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6333 0.6261 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 2 6 -0.02 0.01 -0.02 -0.04 0.00 0.06 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 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 5 1 -0.05 0.01 0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 6 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 7 1 0.05 0.01 -0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 8 1 0.01 -0.05 0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 9 6 -0.02 -0.01 0.01 0.04 0.10 -0.03 0.00 0.00 0.00 10 1 0.01 -0.01 0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 11 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 13 1 -0.04 0.03 -0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 14 1 0.04 0.03 0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 15 6 -0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 16 1 -0.58 0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 17 6 0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 18 1 0.58 0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 19 8 0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 0.05 20 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 23 1 0.00 -0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5129 1184.7506 1206.1412 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5766 IR Inten -- 47.1308 0.0422 208.1129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 2 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 -0.01 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 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 5 1 0.02 0.02 -0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 6 1 -0.06 -0.29 0.19 -0.01 -0.05 0.03 0.02 0.01 -0.02 7 1 0.02 -0.03 -0.05 0.01 -0.10 -0.04 -0.07 0.27 0.20 8 1 -0.06 0.28 0.19 0.01 -0.07 -0.04 0.02 -0.01 -0.02 9 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.01 0.00 10 1 -0.18 0.39 0.16 -0.16 0.35 0.14 -0.10 0.23 0.09 11 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 12 1 -0.17 -0.37 0.15 0.17 0.37 -0.15 -0.10 -0.23 0.09 13 1 0.18 0.02 -0.35 -0.30 -0.05 0.47 0.10 0.00 -0.18 14 1 0.19 -0.02 -0.38 0.29 -0.05 -0.45 0.10 0.00 -0.18 15 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 16 1 0.00 0.03 -0.05 0.00 -0.01 0.01 -0.31 -0.31 0.18 17 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 18 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 0.18 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 0.09 23 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1207.9843 1236.3024 1298.8934 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1252 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 2 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 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 0.00 0.00 -0.05 -0.01 -0.02 5 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 6 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 7 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 8 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 12 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 13 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 14 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 15 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 16 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 17 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 18 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 19 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2531 1318.6896 1371.3461 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 2 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 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 -0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 5 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.18 6 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 7 1 -0.01 0.05 0.03 -0.07 0.23 0.17 0.08 -0.24 -0.19 8 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 9 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 10 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 11 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 12 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 13 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 14 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 15 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 16 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 17 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 18 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 19 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8152 1464.4742 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0210 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 2 6 0.04 0.04 -0.09 0.02 -0.05 -0.08 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 0.03 -0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 5 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 6 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 7 1 -0.07 0.16 0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 8 1 -0.01 0.24 0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 9 6 0.01 -0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 10 1 -0.20 0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 11 6 -0.01 -0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 12 1 0.20 0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 0.01 13 1 0.21 0.05 -0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 14 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 16 1 -0.01 0.00 -0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 17 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 18 1 0.01 0.00 0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 19 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 21 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.7937 1521.1310 1540.2697 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0692 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 -0.01 0.04 0.05 2 6 -0.09 0.00 0.12 -0.01 0.01 0.01 0.02 -0.02 -0.02 3 6 -0.09 0.00 0.12 0.01 0.01 -0.01 0.02 0.02 -0.02 4 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 -0.01 -0.04 0.05 5 1 0.06 0.05 -0.10 -0.36 0.25 0.21 0.35 -0.26 -0.18 6 1 0.01 0.09 -0.17 0.23 0.26 0.37 -0.23 -0.26 -0.34 7 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 0.35 0.26 -0.18 8 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 -0.23 0.26 -0.34 9 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 -0.02 0.06 0.02 10 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 0.03 -0.05 -0.02 11 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 -0.02 -0.06 0.02 12 1 0.20 0.23 -0.18 0.02 0.06 -0.01 0.03 0.05 -0.02 13 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 0.02 0.03 14 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 -0.02 0.03 15 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 16 1 -0.11 -0.04 0.06 0.01 0.01 0.00 0.06 0.03 -0.05 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 18 1 -0.11 0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 -0.05 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 0.08 23 1 -0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 0.02 49 50 51 A A A Frequencies -- 1559.5598 1583.0274 1601.6587 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0917 7.1358 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 0.14 0.08 -0.17 4 6 0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 5 1 -0.28 0.09 0.22 -0.04 0.03 0.03 0.11 -0.06 -0.09 6 1 0.14 0.07 0.37 0.03 0.04 0.03 -0.04 -0.01 -0.23 7 1 -0.28 -0.09 0.22 -0.04 -0.03 0.03 -0.11 -0.06 0.09 8 1 0.14 -0.07 0.37 0.03 -0.04 0.03 0.04 -0.01 0.23 9 6 -0.07 0.22 0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 10 1 0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 0.04 11 6 -0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 12 1 0.15 0.21 -0.10 0.00 0.00 0.00 0.09 0.45 -0.04 13 1 0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 0.25 14 1 0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 0.10 -0.25 15 6 0.00 -0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 17 6 0.00 0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3644 3020.9973 3036.2974 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5677 106.8176 72.4647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 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 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 5 1 0.46 0.22 0.47 0.02 0.01 0.01 0.45 0.21 0.45 6 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 7 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 8 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.2334 3069.1605 3087.4346 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3344 7.6704 35.9458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 5 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 6 1 -0.06 0.02 0.02 0.62 -0.24 -0.18 0.60 -0.24 -0.18 7 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.12 -0.07 0.14 8 1 -0.06 -0.02 0.02 -0.62 -0.25 0.18 0.60 0.24 -0.18 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 14 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4978 3159.2628 3171.8907 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9096 5.8047 49.5666 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 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 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 -0.01 0.00 -0.01 0.01 0.00 0.01 6 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 7 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 8 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 9 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 10 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 11 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 12 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 13 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 14 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3185.8105 3290.8779 3307.6186 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7641 0.0867 1.5907 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 -0.01 0.03 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 16 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.17 -0.43 0.52 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864611782.118021902.47345 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 -0.00003 Z 0.01598 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): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.5 (Joules/Mol) 121.69730 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.33 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.43 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 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 0.431398D-73 -73.365122 -168.929436 Total V=0 0.691056D+16 15.839513 36.471827 Vib (Bot) 0.913356D-87 -87.039360 -200.415532 Vib (Bot) 1 0.208393D+01 0.318884 0.734257 Vib (Bot) 2 0.165684D+01 0.219280 0.504911 Vib (Bot) 3 0.150677D+01 0.178047 0.409969 Vib (Bot) 4 0.116404D+01 0.065969 0.151900 Vib (Bot) 5 0.997643D+00 -0.001025 -0.002359 Vib (Bot) 6 0.800994D+00 -0.096371 -0.221902 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369320 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135125 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146310D+03 2.165275 4.985731 Vib (V=0) 1 0.264308D+01 0.422110 0.971944 Vib (V=0) 2 0.223064D+01 0.348429 0.802288 Vib (V=0) 3 0.208756D+01 0.319640 0.735998 Vib (V=0) 4 0.176688D+01 0.247208 0.569218 Vib (V=0) 5 0.161593D+01 0.208422 0.479909 Vib (V=0) 6 0.144424D+01 0.159640 0.367584 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640706D+06 5.806659 13.370326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006782 -0.000006343 0.000010340 2 6 0.000007308 0.000010617 -0.000000738 3 6 0.000017733 -0.000007579 -0.000003595 4 6 -0.000007073 0.000005499 0.000013679 5 1 0.000003349 0.000001268 0.000001327 6 1 0.000010029 -0.000005362 -0.000008636 7 1 0.000003634 -0.000001423 0.000001035 8 1 0.000008541 0.000005174 -0.000009793 9 6 0.000002549 0.000010871 -0.000002857 10 1 0.000000292 0.000000711 -0.000001176 11 6 -0.000006236 -0.000012406 -0.000004658 12 1 -0.000000070 -0.000001039 -0.000000772 13 1 -0.000004056 0.000000612 -0.000002990 14 1 -0.000001159 -0.000000117 -0.000004766 15 6 -0.000010449 0.000031285 0.000017681 16 1 0.000004602 0.000001929 -0.000003342 17 6 0.000004850 -0.000030044 0.000012172 18 1 0.000000853 -0.000002013 -0.000000080 19 8 0.000016142 -0.000052774 0.000016812 20 8 0.000012585 0.000052014 0.000017706 21 6 -0.000045314 -0.000000226 -0.000039895 22 1 -0.000001109 -0.000000614 -0.000003381 23 1 -0.000010220 -0.000000037 -0.000004071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052774 RMS 0.000014568 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044485 RMS 0.000006150 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R7 R11 D79 D77 D86 1 -0.56546 -0.56530 0.16958 -0.16957 -0.14497 D82 D73 D75 R20 D23 1 0.14494 0.11838 -0.11838 0.11437 0.11053 Angle between quadratic step and forces= 82.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026705 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R2 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R3 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R4 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R5 2.62035 0.00000 0.00000 -0.00006 -0.00006 2.62029 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37534 -0.00001 0.00000 0.00055 0.00055 4.37589 R8 2.86314 0.00000 0.00000 0.00003 0.00003 2.86316 R9 2.62032 0.00001 0.00000 -0.00002 -0.00002 2.62029 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 4.37594 -0.00001 0.00000 -0.00003 -0.00003 4.37590 R12 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R13 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R14 4.44355 -0.00001 0.00000 -0.00240 -0.00240 4.44116 R15 4.44350 0.00000 0.00000 -0.00235 -0.00235 4.44116 R16 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R21 2.63220 -0.00001 0.00000 0.00000 0.00000 2.63220 R22 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R23 2.63227 -0.00002 0.00000 -0.00006 -0.00006 2.63220 R24 2.69198 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R25 2.69195 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 A1 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A2 1.87939 0.00000 0.00000 0.00007 0.00007 1.87947 A3 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A4 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A5 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A6 1.84426 0.00000 0.00000 0.00002 0.00002 1.84427 A7 2.09865 0.00000 0.00000 0.00013 0.00013 2.09878 A8 2.01640 0.00000 0.00000 0.00004 0.00004 2.01644 A9 1.63596 0.00000 0.00000 -0.00017 -0.00017 1.63579 A10 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08081 A11 1.72743 0.00000 0.00000 -0.00009 -0.00009 1.72734 A12 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A13 2.09871 0.00000 0.00000 0.00007 0.00007 2.09878 A14 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A15 1.63584 0.00000 0.00000 -0.00005 -0.00005 1.63578 A16 2.08087 0.00000 0.00000 -0.00006 -0.00006 2.08081 A17 1.72731 0.00000 0.00000 0.00003 0.00003 1.72733 A18 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A19 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A21 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A22 1.87941 0.00000 0.00000 0.00005 0.00005 1.87947 A23 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A24 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A25 2.15582 -0.00001 0.00000 -0.00014 -0.00014 2.15568 A26 2.15586 -0.00001 0.00000 -0.00019 -0.00019 2.15568 A27 2.09940 0.00000 0.00000 -0.00002 -0.00002 2.09938 A28 2.06738 0.00000 0.00000 0.00003 0.00003 2.06741 A29 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A30 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A31 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A32 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A33 1.54407 0.00000 0.00000 0.00007 0.00007 1.54413 A34 1.86425 0.00000 0.00000 0.00005 0.00005 1.86429 A35 1.86554 0.00001 0.00000 0.00004 0.00004 1.86557 A36 2.21850 0.00000 0.00000 0.00003 0.00003 2.21853 A37 1.99456 0.00000 0.00000 -0.00004 -0.00004 1.99452 A38 1.90236 -0.00001 0.00000 -0.00008 -0.00008 1.90228 A39 1.86438 0.00000 0.00000 -0.00008 -0.00008 1.86430 A40 1.54427 0.00000 0.00000 -0.00013 -0.00013 1.54414 A41 1.86558 0.00001 0.00000 -0.00001 -0.00001 1.86557 A42 2.21840 0.00000 0.00000 0.00013 0.00013 2.21853 A43 1.90230 -0.00001 0.00000 -0.00002 -0.00002 1.90228 A44 1.99449 0.00000 0.00000 0.00003 0.00003 1.99452 A45 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 A46 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A54 1.82355 0.00000 0.00000 0.00043 0.00043 1.82398 A55 1.82354 0.00000 0.00000 0.00045 0.00045 1.82398 D1 -0.56949 0.00000 0.00000 0.00028 0.00028 -0.56921 D2 3.01202 0.00000 0.00000 -0.00002 -0.00002 3.01200 D3 1.22209 0.00000 0.00000 0.00009 0.00009 1.22219 D4 1.53564 0.00000 0.00000 0.00033 0.00033 1.53597 D5 -1.16603 0.00000 0.00000 0.00003 0.00003 -1.16600 D6 -2.95596 0.00000 0.00000 0.00014 0.00014 -2.95582 D7 -2.75037 0.00000 0.00000 0.00033 0.00033 -2.75004 D8 0.83114 0.00000 0.00000 0.00003 0.00003 0.83118 D9 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D10 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D11 2.08925 0.00000 0.00000 -0.00006 -0.00006 2.08919 D12 -2.15999 0.00001 0.00000 0.00000 0.00000 -2.15999 D13 -2.08896 0.00000 0.00000 -0.00021 -0.00021 -2.08918 D14 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D15 2.03410 0.00000 0.00000 -0.00009 -0.00009 2.03402 D16 2.16025 -0.00001 0.00000 -0.00026 -0.00026 2.15999 D17 -2.03382 0.00000 0.00000 -0.00019 -0.00019 -2.03401 D18 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D19 1.77062 0.00000 0.00000 0.00062 0.00062 1.77124 D20 -0.42101 0.00000 0.00000 0.00069 0.00069 -0.42032 D21 -2.49290 0.00000 0.00000 0.00066 0.00066 -2.49224 D22 -2.78326 0.00000 0.00000 -0.00024 -0.00024 -2.78350 D23 0.60119 0.00000 0.00000 -0.00026 -0.00026 0.60093 D24 -0.09763 0.00000 0.00000 0.00009 0.00009 -0.09754 D25 -2.99637 0.00000 0.00000 0.00007 0.00007 -2.99630 D26 1.75993 0.00000 0.00000 -0.00001 -0.00001 1.75993 D27 -1.13880 0.00000 0.00000 -0.00003 -0.00003 -1.13883 D28 -1.13267 0.00000 0.00000 -0.00007 -0.00007 -1.13274 D29 2.90786 0.00000 0.00000 -0.00014 -0.00014 2.90771 D30 0.90168 -0.00001 0.00000 -0.00013 -0.00013 0.90154 D31 0.98651 0.00000 0.00000 0.00001 0.00001 0.98652 D32 -1.25615 0.00000 0.00000 -0.00007 -0.00007 -1.25621 D33 3.02086 -0.00001 0.00000 -0.00005 -0.00005 3.02080 D34 3.11382 0.00000 0.00000 -0.00006 -0.00006 3.11376 D35 0.87117 0.00000 0.00000 -0.00014 -0.00014 0.87103 D36 -1.13502 -0.00001 0.00000 -0.00013 -0.00013 -1.13514 D37 0.56925 0.00000 0.00000 -0.00004 -0.00004 0.56920 D38 -1.53589 0.00000 0.00000 -0.00008 -0.00008 -1.53598 D39 2.75012 0.00000 0.00000 -0.00009 -0.00009 2.75003 D40 -3.01199 0.00000 0.00000 -0.00002 -0.00002 -3.01200 D41 1.16606 0.00000 0.00000 -0.00006 -0.00006 1.16600 D42 -0.83111 0.00000 0.00000 -0.00007 -0.00007 -0.83118 D43 -1.22213 0.00000 0.00000 -0.00006 -0.00006 -1.22219 D44 2.95591 0.00000 0.00000 -0.00010 -0.00010 2.95581 D45 0.95874 0.00000 0.00000 -0.00011 -0.00011 0.95864 D46 -0.60100 0.00000 0.00000 0.00008 0.00008 -0.60092 D47 2.78337 0.00000 0.00000 0.00014 0.00014 2.78350 D48 2.99626 0.00000 0.00000 0.00003 0.00003 2.99630 D49 0.09744 0.00000 0.00000 0.00009 0.00009 0.09753 D50 1.13878 0.00000 0.00000 0.00005 0.00005 1.13883 D51 -1.76004 0.00000 0.00000 0.00011 0.00011 -1.75993 D52 -2.90783 0.00000 0.00000 0.00011 0.00011 -2.90771 D53 1.13270 0.00000 0.00000 0.00005 0.00005 1.13274 D54 -0.90164 0.00001 0.00000 0.00010 0.00010 -0.90154 D55 1.25616 0.00000 0.00000 0.00005 0.00005 1.25622 D56 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D57 -3.02084 0.00001 0.00000 0.00004 0.00004 -3.02080 D58 -0.87113 0.00000 0.00000 0.00011 0.00011 -0.87102 D59 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D60 1.13505 0.00001 0.00000 0.00010 0.00010 1.13514 D61 0.42082 0.00000 0.00000 -0.00051 -0.00051 0.42031 D62 -1.77081 0.00000 0.00000 -0.00044 -0.00044 -1.77124 D63 2.49269 0.00000 0.00000 -0.00046 -0.00046 2.49223 D64 0.45504 0.00000 0.00000 -0.00061 -0.00061 0.45443 D65 -1.26675 0.00000 0.00000 -0.00101 -0.00102 -1.26777 D66 -0.45495 0.00000 0.00000 0.00053 0.00053 -0.45443 D67 1.26687 0.00000 0.00000 0.00091 0.00091 1.26777 D68 -0.00009 0.00000 0.00000 0.00008 0.00008 0.00000 D69 2.90000 0.00000 0.00000 0.00003 0.00003 2.90002 D70 -2.90008 0.00000 0.00000 0.00006 0.00006 -2.90002 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.76597 0.00000 0.00000 -0.00019 -0.00019 1.76579 D74 -2.00981 -0.00001 0.00000 0.00005 0.00005 -2.00976 D75 -1.76564 0.00000 0.00000 -0.00015 -0.00015 -1.76578 D76 0.00034 0.00000 0.00000 -0.00033 -0.00033 0.00000 D77 2.50773 0.00000 0.00000 -0.00009 -0.00009 2.50765 D78 2.00973 0.00001 0.00000 0.00002 0.00002 2.00976 D79 -2.50748 0.00000 0.00000 -0.00016 -0.00016 -2.50764 D80 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D81 1.91047 0.00000 0.00000 -0.00046 -0.00046 1.91000 D82 -2.69541 0.00001 0.00000 -0.00038 -0.00038 -2.69580 D83 -0.09843 0.00000 0.00000 -0.00050 -0.00050 -0.09893 D84 -1.91048 0.00000 0.00000 0.00048 0.00048 -1.91001 D85 0.09856 0.00000 0.00000 0.00037 0.00037 0.09893 D86 2.69517 0.00000 0.00000 0.00062 0.00062 2.69580 D87 0.15767 0.00000 0.00000 0.00072 0.00072 0.15839 D88 2.24019 0.00000 0.00000 0.00073 0.00073 2.24092 D89 -1.92795 0.00000 0.00000 0.00075 0.00075 -1.92720 D90 -0.15772 0.00000 0.00000 -0.00067 -0.00067 -0.15839 D91 -2.24023 0.00000 0.00000 -0.00069 -0.00069 -2.24092 D92 1.92789 0.00000 0.00000 -0.00069 -0.00069 1.92720 D93 1.57605 0.00001 0.00000 0.00041 0.00041 1.57646 D94 0.48275 0.00000 0.00000 -0.00043 -0.00043 0.48232 D95 -0.48273 0.00000 0.00000 0.00042 0.00042 -0.48232 D96 -1.57604 -0.00001 0.00000 -0.00042 -0.00042 -1.57646 D97 -2.59495 0.00000 0.00000 0.00043 0.00043 -2.59452 D98 2.59493 0.00000 0.00000 -0.00041 -0.00041 2.59452 Item Value Threshold Converged? 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0000023,0.00003990,0.00000111,0.00000061,0.00000338,0.00001022,0.00000 004,0.00000407|||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 9 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 13:49:32 2018.