Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5252. 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 06-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\exo-ts2.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 -2.02382 -0.70188 -0.70311 C -1.09501 -1.35476 0.09991 C -1.09307 1.35483 0.10204 C -2.02301 0.70447 -0.70188 H -2.61868 -1.24596 -1.42982 H -2.6174 1.25056 -1.42744 C 0.62819 -0.69966 -0.99699 H 0.36764 -1.41525 -1.75344 C 0.62832 0.70118 -0.99569 H 0.36863 1.41791 -1.75145 H -0.93319 2.42872 0.01018 H -0.93585 -2.42852 0.00588 C -0.70256 0.76917 1.43506 H 0.28906 1.15808 1.74233 H -1.42108 1.14083 2.19531 C -0.70372 -0.7718 1.43383 H 0.28727 -1.16272 1.74056 H -1.42292 -1.14356 2.19341 O 1.69767 1.16486 -0.19788 O 1.69698 -1.16517 -0.19973 C 2.3611 -0.00077 0.35933 H 3.40319 -0.00079 0.01284 H 2.21761 -0.0016 1.44747 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1452 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1437 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0735 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.2696 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.2716 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4523 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) 117.9435 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1554 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1458 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6173 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6918 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1862 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0181 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2312 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8072 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6442 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6833 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1792 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0205 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2581 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.7994 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9399 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1491 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1546 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8094 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7568 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.6262 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8627 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.2091 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.2089 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7776 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8612 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.6271 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8356 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.2006 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.2012 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9085 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9298 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8055 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7646 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5918 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5634 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.0118 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.807 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9084 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.927 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5931 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.561 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.767 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 122.9347 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 107.4019 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 107.4019 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6719 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2065 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7387 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2064 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7376 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.9031 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 61.4675 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 103.8571 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 103.8504 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4506 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2401 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2931 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.6061 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8165 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6502 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0206 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1752 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1404 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0143 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.301 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2496 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.4489 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8262 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6232 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.4239 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2481 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.2013 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.998 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6328 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5576 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5506 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2005 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.7242 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.6161 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5307 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6059 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2859 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4698 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.5808 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2771 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7735 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3206 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6287 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2766 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.271 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.4753 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.5983 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8541 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.3996 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1779 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2745 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -52.0207 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5568 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.5526 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6347 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6767 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5673 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2453 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6678 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2228 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5899 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.016 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.5423 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 110.7941 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.4935 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0649 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -145.7284 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -110.7547 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 145.687 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0234 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -112.0749 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 155.351 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 2.0676 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 112.0583 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -2.1049 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -155.3123 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -98.6243 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 145.1151 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 26.5766 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0034 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5498 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2468 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5411 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0053 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.2087 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2577 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.1958 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0076 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -29.148 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 69.2781 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 98.6689 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -26.5347 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -145.0724 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 29.124 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -69.3131 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 3.3075 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 119.5289 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -113.8021 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -3.2936 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) -119.515 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) 113.8168 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) 26.1471 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 89.667 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) -89.6367 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -26.1168 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.2557 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.2244 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023819 -0.701877 -0.703111 2 6 0 -1.095006 -1.354755 0.099909 3 6 0 -1.093065 1.354833 0.102037 4 6 0 -2.023011 0.704465 -0.701876 5 1 0 -2.618682 -1.245964 -1.429817 6 1 0 -2.617399 1.250558 -1.427441 7 6 0 0.628190 -0.699657 -0.996994 8 1 0 0.367643 -1.415254 -1.753438 9 6 0 0.628317 0.701184 -0.995686 10 1 0 0.368630 1.417905 -1.751453 11 1 0 -0.933190 2.428715 0.010180 12 1 0 -0.935847 -2.428517 0.005883 13 6 0 -0.702561 0.769173 1.435062 14 1 0 0.289061 1.158082 1.742332 15 1 0 -1.421083 1.140831 2.195313 16 6 0 -0.703720 -0.771803 1.433829 17 1 0 0.287270 -1.162716 1.740562 18 1 0 -1.422920 -1.143556 2.193409 19 8 0 1.697665 1.164863 -0.197878 20 8 0 1.696981 -1.165172 -0.199726 21 6 0 2.361099 -0.000768 0.359327 22 1 0 3.403193 -0.000794 0.012844 23 1 0 2.217614 -0.001596 1.447474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390606 0.000000 3 C 2.396794 2.709590 0.000000 4 C 1.406343 2.396756 1.390703 0.000000 5 H 1.085354 2.161825 3.382045 2.165386 0.000000 6 H 2.165408 3.382031 2.161890 1.085338 2.496523 7 C 2.668244 2.145170 2.896812 3.014551 3.320838 8 H 2.707616 2.361757 3.640033 3.363661 3.008576 9 C 3.014632 2.897767 2.143690 2.667560 3.810887 10 H 3.363972 3.641073 2.361346 2.707500 4.015430 11 H 3.390997 3.787992 1.089596 2.160503 4.291589 12 H 2.160472 1.089558 3.787836 3.390933 2.508306 13 C 2.912301 2.539235 1.507464 2.512823 3.992471 14 H 3.845654 3.305684 2.153962 3.394937 4.929192 15 H 3.487080 3.274904 2.129600 2.991059 4.502511 16 C 2.512780 1.507408 2.539260 2.912238 3.477409 17 H 3.394855 2.153905 3.305774 3.845682 4.301487 18 H 2.990984 2.129525 3.274842 3.486828 3.816818 19 O 4.193974 3.773084 2.813221 3.782778 5.095156 20 O 3.783172 2.814412 3.771716 4.193571 4.488273 21 C 4.565943 3.720919 3.719557 4.565515 5.435970 22 H 5.518747 4.698360 4.697022 5.518324 6.316225 23 H 4.806783 3.823666 3.822394 4.806363 5.763420 6 7 8 9 10 6 H 0.000000 7 C 3.810836 0.000000 8 H 4.015383 1.073392 0.000000 9 C 3.320075 1.400842 2.263062 0.000000 10 H 3.008215 2.262885 2.833160 1.073457 0.000000 11 H 2.508260 3.638546 4.424773 2.536619 2.412431 12 H 4.291576 2.537899 2.412675 3.639338 4.425478 13 C 3.477393 3.137396 4.010435 2.772074 3.423767 14 H 4.301572 3.327177 4.341502 2.796532 3.504336 15 H 3.816747 4.216366 5.032469 3.817827 4.342442 16 C 3.992365 2.772740 3.423524 3.137922 4.011331 17 H 4.929223 2.797296 3.504036 3.328286 4.342855 18 H 4.502124 3.818739 4.342527 4.216748 5.033157 19 O 4.487644 2.293207 3.293285 1.412445 2.060087 20 O 5.094792 1.412322 2.060025 2.293225 3.293123 21 C 5.435421 2.308901 3.230853 2.308967 3.230783 22 H 6.315681 3.034604 3.786161 3.034772 3.786030 23 H 5.762844 2.998163 3.958113 2.998132 3.958138 11 12 13 14 15 11 H 0.000000 12 H 4.857235 0.000000 13 C 2.199445 3.510299 0.000000 14 H 2.471590 4.168854 1.108593 0.000000 15 H 2.582923 4.215365 1.110128 1.769204 0.000000 16 C 3.510377 2.199458 1.540977 2.192087 2.180054 17 H 4.169187 2.471311 2.192097 2.320799 2.903721 18 H 4.215145 2.583338 2.180032 2.903771 2.284389 19 O 2.926091 4.459740 2.929872 2.397629 3.931225 20 O 4.458462 2.927473 3.488843 3.339362 4.558090 21 C 4.108118 4.109591 3.337069 2.747540 4.356489 22 H 4.970587 4.972037 4.412796 3.745923 5.416652 23 H 4.230815 4.232310 3.020209 2.269606 3.886453 16 17 18 19 20 16 C 0.000000 17 H 1.108584 0.000000 18 H 1.110140 1.769234 0.000000 19 O 3.489956 3.341315 4.559068 0.000000 20 O 2.930291 2.398335 3.932092 2.330036 0.000000 21 C 3.337988 2.749309 4.357593 1.452349 1.452388 22 H 4.413659 3.747539 5.417761 2.076532 2.076565 23 H 3.021191 2.271636 3.887670 2.082824 2.082843 21 22 23 21 C 0.000000 22 H 1.098185 0.000000 23 H 1.097567 1.861118 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023819 -0.701877 -0.703111 2 6 0 -1.095006 -1.354755 0.099909 3 6 0 -1.093065 1.354833 0.102037 4 6 0 -2.023011 0.704465 -0.701876 5 1 0 -2.618682 -1.245964 -1.429817 6 1 0 -2.617399 1.250558 -1.427441 7 6 0 0.628190 -0.699657 -0.996994 8 1 0 0.367643 -1.415254 -1.753438 9 6 0 0.628317 0.701184 -0.995686 10 1 0 0.368630 1.417905 -1.751453 11 1 0 -0.933190 2.428715 0.010180 12 1 0 -0.935847 -2.428517 0.005883 13 6 0 -0.702561 0.769173 1.435062 14 1 0 0.289061 1.158082 1.742332 15 1 0 -1.421083 1.140831 2.195313 16 6 0 -0.703720 -0.771803 1.433829 17 1 0 0.287270 -1.162716 1.740562 18 1 0 -1.422920 -1.143556 2.193409 19 8 0 1.697665 1.164863 -0.197878 20 8 0 1.696981 -1.165172 -0.199726 21 6 0 2.361099 -0.000768 0.359327 22 1 0 3.403193 -0.000794 0.012844 23 1 0 2.217614 -0.001596 1.447474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999927 1.0978563 1.0232507 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 660.4975337181 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) = -500.481859617 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-13 5.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17041 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18052 -10.18032 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73232 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51146 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43498 -0.40647 -0.39958 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35581 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12097 0.12596 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17585 0.19159 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22881 0.23536 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32789 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47154 0.47588 0.49326 0.51331 0.52267 Alpha virt. eigenvalues -- 0.54237 0.54442 0.55283 0.56183 0.57466 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64621 0.67781 Alpha virt. eigenvalues -- 0.68826 0.70861 0.72265 0.74506 0.77138 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81617 0.83403 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89603 0.91404 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01478 1.02672 Alpha virt. eigenvalues -- 1.03804 1.09772 1.09868 1.12961 1.18737 Alpha virt. eigenvalues -- 1.18870 1.22331 1.23681 1.28178 1.29238 Alpha virt. eigenvalues -- 1.37839 1.37971 1.42825 1.44453 1.45095 Alpha virt. eigenvalues -- 1.48257 1.50279 1.51877 1.53107 1.62213 Alpha virt. eigenvalues -- 1.64717 1.66553 1.71394 1.73665 1.77194 Alpha virt. eigenvalues -- 1.77559 1.79564 1.85593 1.86272 1.89940 Alpha virt. eigenvalues -- 1.91562 1.93145 1.96922 1.98782 1.99394 Alpha virt. eigenvalues -- 2.00545 2.02754 2.03240 2.05746 2.10418 Alpha virt. eigenvalues -- 2.12868 2.15878 2.16378 2.21810 2.24015 Alpha virt. eigenvalues -- 2.25827 2.27022 2.30433 2.31429 2.32078 Alpha virt. eigenvalues -- 2.38538 2.40979 2.41149 2.44511 2.45771 Alpha virt. eigenvalues -- 2.48411 2.52541 2.54767 2.59562 2.62919 Alpha virt. eigenvalues -- 2.67330 2.69129 2.69858 2.70415 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84922 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11852 3.14233 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25172 4.27634 4.37385 4.41239 4.46804 Alpha virt. eigenvalues -- 4.51209 4.67787 4.94107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926488 0.511469 -0.044467 0.551163 0.368701 -0.050663 2 C 0.511469 5.029650 -0.023852 -0.044533 -0.053713 0.006254 3 C -0.044467 -0.023852 5.029802 0.511236 0.006254 -0.053711 4 C 0.551163 -0.044533 0.511236 4.926994 -0.050681 0.368709 5 H 0.368701 -0.053713 0.006254 -0.050681 0.622245 -0.007451 6 H -0.050663 0.006254 -0.053711 0.368709 -0.007451 0.622227 7 C -0.034348 0.159058 -0.011969 -0.033034 0.001184 -0.000003 8 H -0.006341 -0.031283 0.001796 0.002524 0.000551 0.000003 9 C -0.032977 -0.011936 0.159261 -0.034554 -0.000001 0.001182 10 H 0.002515 0.001797 -0.031371 -0.006347 0.000003 0.000555 11 H 0.007153 0.000207 0.363137 -0.041423 -0.000136 -0.007466 12 H -0.041436 0.363146 0.000206 0.007153 -0.007465 -0.000136 13 C -0.030727 -0.035373 0.375263 -0.021543 -0.000188 0.005456 14 H 0.000942 0.001754 -0.034013 0.003920 0.000016 -0.000192 15 H 0.002114 0.002047 -0.038328 -0.006115 0.000006 -0.000043 16 C -0.021577 0.375323 -0.035370 -0.030717 0.005456 -0.000187 17 H 0.003918 -0.033987 0.001752 0.000943 -0.000192 0.000016 18 H -0.006119 -0.038365 0.002050 0.002114 -0.000043 0.000006 19 O 0.000992 -0.000628 -0.021104 0.001077 0.000002 -0.000032 20 O 0.001068 -0.021065 -0.000634 0.000995 -0.000032 0.000002 21 C -0.000148 0.000315 0.000313 -0.000148 0.000000 0.000000 22 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 23 H -0.000070 0.000908 0.000912 -0.000070 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034348 -0.006341 -0.032977 0.002515 0.007153 -0.041436 2 C 0.159058 -0.031283 -0.011936 0.001797 0.000207 0.363146 3 C -0.011969 0.001796 0.159261 -0.031371 0.363137 0.000206 4 C -0.033034 0.002524 -0.034554 -0.006347 -0.041423 0.007153 5 H 0.001184 0.000551 -0.000001 0.000003 -0.000136 -0.007465 6 H -0.000003 0.000003 0.001182 0.000555 -0.007466 -0.000136 7 C 4.956382 0.382445 0.452962 -0.039908 0.001874 -0.014268 8 H 0.382445 0.551200 -0.039912 -0.001044 -0.000049 -0.001366 9 C 0.452962 -0.039912 4.956550 0.382447 -0.014307 0.001866 10 H -0.039908 -0.001044 0.382447 0.551325 -0.001377 -0.000048 11 H 0.001874 -0.000049 -0.014307 -0.001377 0.610284 -0.000004 12 H -0.014268 -0.001366 0.001866 -0.000048 -0.000004 0.610283 13 C -0.018657 0.000293 -0.009683 0.001373 -0.049996 0.005445 14 H 0.001402 -0.000069 -0.012444 0.000687 -0.000699 -0.000175 15 H 0.000377 0.000006 0.002677 -0.000098 -0.000814 -0.000125 16 C -0.009626 0.001363 -0.018615 0.000291 0.005445 -0.050003 17 H -0.012441 0.000685 0.001400 -0.000069 -0.000175 -0.000708 18 H 0.002672 -0.000098 0.000376 0.000006 -0.000125 -0.000805 19 O -0.032236 0.002415 0.209129 -0.037958 0.001404 -0.000023 20 O 0.209212 -0.037954 -0.032258 0.002415 -0.000023 0.001400 21 C -0.052131 0.005573 -0.052122 0.005571 -0.000094 -0.000093 22 H 0.003051 0.000110 0.003058 0.000111 0.000001 0.000001 23 H 0.005203 -0.000368 0.005195 -0.000368 0.000011 0.000011 13 14 15 16 17 18 1 C -0.030727 0.000942 0.002114 -0.021577 0.003918 -0.006119 2 C -0.035373 0.001754 0.002047 0.375323 -0.033987 -0.038365 3 C 0.375263 -0.034013 -0.038328 -0.035370 0.001752 0.002050 4 C -0.021543 0.003920 -0.006115 -0.030717 0.000943 0.002114 5 H -0.000188 0.000016 0.000006 0.005456 -0.000192 -0.000043 6 H 0.005456 -0.000192 -0.000043 -0.000187 0.000016 0.000006 7 C -0.018657 0.001402 0.000377 -0.009626 -0.012441 0.002672 8 H 0.000293 -0.000069 0.000006 0.001363 0.000685 -0.000098 9 C -0.009683 -0.012444 0.002677 -0.018615 0.001400 0.000376 10 H 0.001373 0.000687 -0.000098 0.000291 -0.000069 0.000006 11 H -0.049996 -0.000699 -0.000814 0.005445 -0.000175 -0.000125 12 H 0.005445 -0.000175 -0.000125 -0.050003 -0.000708 -0.000805 13 C 5.061615 0.352011 0.372518 0.339159 -0.030470 -0.032935 14 H 0.352011 0.608727 -0.040765 -0.030492 -0.014024 0.004664 15 H 0.372518 -0.040765 0.604297 -0.032916 0.004661 -0.013181 16 C 0.339159 -0.030492 -0.032916 5.061445 0.352030 0.372536 17 H -0.030470 -0.014024 0.004661 0.352030 0.608683 -0.040776 18 H -0.032935 0.004664 -0.013181 0.372536 -0.040776 0.604340 19 O -0.007169 0.016352 0.000097 0.001083 -0.000046 -0.000035 20 O 0.001093 -0.000048 -0.000035 -0.007150 0.016340 0.000097 21 C -0.000422 -0.000783 -0.000022 -0.000423 -0.000777 -0.000022 22 H 0.000098 0.000317 -0.000002 0.000098 0.000315 -0.000002 23 H 0.000553 -0.001633 0.000047 0.000554 -0.001630 0.000047 19 20 21 22 23 1 C 0.000992 0.001068 -0.000148 0.000013 -0.000070 2 C -0.000628 -0.021065 0.000315 -0.000132 0.000908 3 C -0.021104 -0.000634 0.000313 -0.000132 0.000912 4 C 0.001077 0.000995 -0.000148 0.000013 -0.000070 5 H 0.000002 -0.000032 0.000000 0.000000 0.000000 6 H -0.000032 0.000002 0.000000 0.000000 0.000000 7 C -0.032236 0.209212 -0.052131 0.003051 0.005203 8 H 0.002415 -0.037954 0.005573 0.000110 -0.000368 9 C 0.209129 -0.032258 -0.052122 0.003058 0.005195 10 H -0.037958 0.002415 0.005571 0.000111 -0.000368 11 H 0.001404 -0.000023 -0.000094 0.000001 0.000011 12 H -0.000023 0.001400 -0.000093 0.000001 0.000011 13 C -0.007169 0.001093 -0.000422 0.000098 0.000553 14 H 0.016352 -0.000048 -0.000783 0.000317 -0.001633 15 H 0.000097 -0.000035 -0.000022 -0.000002 0.000047 16 C 0.001083 -0.007150 -0.000423 0.000098 0.000554 17 H -0.000046 0.016340 -0.000777 0.000315 -0.001630 18 H -0.000035 0.000097 -0.000022 -0.000002 0.000047 19 O 8.238586 -0.040237 0.246458 -0.037516 -0.047766 20 O -0.040237 8.238424 0.246429 -0.037512 -0.047749 21 C 0.246458 0.246429 4.680551 0.364839 0.357212 22 H -0.037516 -0.037512 0.364839 0.610325 -0.062044 23 H -0.047766 -0.047749 0.357212 -0.062044 0.641573 Mulliken charges: 1 1 C -0.107664 2 C -0.157062 3 C -0.157028 4 C -0.107675 5 H 0.115484 6 H 0.115474 7 C 0.082798 8 H 0.169518 9 C 0.082708 10 H 0.169491 11 H 0.127171 12 H 0.127147 13 C -0.277714 14 H 0.144546 15 H 0.143597 16 C -0.277706 17 H 0.144550 18 H 0.143596 19 O -0.492844 20 O -0.492777 21 C 0.199924 22 H 0.154992 23 H 0.149473 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007820 2 C -0.029915 3 C -0.029857 4 C 0.007799 7 C 0.252316 9 C 0.252199 13 C 0.010429 16 C 0.010441 19 O -0.492844 20 O -0.492777 21 C 0.504389 APT charges: 1 1 C -0.484156 2 C -0.592849 3 C -0.593011 4 C -0.484433 5 H 0.584561 6 H 0.584541 7 C -0.365218 8 H 0.517984 9 C -0.365227 10 H 0.518038 11 H 0.460185 12 H 0.460169 13 C -0.861145 14 H 0.334934 15 H 0.546137 16 C -0.861354 17 H 0.335026 18 H 0.546147 19 O -0.345571 20 O -0.345440 21 C -0.539756 22 H 0.630685 23 H 0.319754 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100405 2 C -0.132680 3 C -0.132825 4 C 0.100108 7 C 0.152766 9 C 0.152810 13 C 0.019926 16 C 0.019818 19 O -0.345571 20 O -0.345440 21 C 0.410683 Electronic spatial extent (au): = 1390.8006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3098 Y= -0.0002 Z= -0.2095 Tot= 0.3740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8602 YY= -66.1589 ZZ= -61.7272 XY= -0.0025 XZ= 2.6013 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2781 YY= -1.5768 ZZ= 2.8549 XY= -0.0025 XZ= 2.6013 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8733 YYY= 0.0141 ZZZ= -2.9532 XYY= -5.2669 XXY= -0.0161 XXZ= 1.4988 XZZ= 3.9418 YZZ= -0.0062 YYZ= -5.0916 XYZ= -0.0095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5259 YYYY= -454.7152 ZZZZ= -407.1708 XXXY= -0.0350 XXXZ= 19.5307 YYYX= 0.0011 YYYZ= -0.0036 ZZZX= -0.3755 ZZZY= 0.0269 XXYY= -253.5381 XXZZ= -216.4257 YYZZ= -137.9518 XXYZ= -0.0203 YYXZ= 3.5035 ZZXY= 0.0040 N-N= 6.604975337181D+02 E-N=-2.486049064687D+03 KE= 4.958095663596D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.521 -0.020 175.141 1.187 0.021 128.427 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 -0.018748636 0.018719567 0.000409867 2 6 0.019836516 0.001085403 -0.007018065 3 6 0.019805132 -0.001087081 -0.007034337 4 6 -0.018785952 -0.018674877 0.000414924 5 1 0.000349800 -0.000820454 -0.002237431 6 1 0.000349930 0.000824616 -0.002245437 7 6 0.001333820 -0.021268604 0.022381670 8 1 0.003584344 0.005364224 -0.009575138 9 6 0.001344625 0.021240757 0.022384965 10 1 0.003590930 -0.005365012 -0.009554543 11 1 -0.004471902 0.000250083 0.000207041 12 1 -0.004478431 -0.000270118 0.000207396 13 6 0.000892621 0.008968805 0.012546982 14 1 -0.008489407 -0.000228365 -0.003092699 15 1 0.004650250 -0.001710207 -0.004551545 16 6 0.000871445 -0.008991049 0.012531791 17 1 -0.008471623 0.000252783 -0.003091427 18 1 0.004660803 0.001706757 -0.004541116 19 8 0.007533199 -0.017451179 -0.001548536 20 8 0.007559046 0.017445499 -0.001511209 21 6 -0.021050823 0.000024313 -0.021560379 22 1 0.000670020 -0.000009052 0.008317599 23 1 0.007464293 -0.000006807 -0.001840373 ------------------------------------------------------------------- Cartesian Forces: Max 0.022384965 RMS 0.010081682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015347987 RMS 0.003646218 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 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02511 Eigenvalues --- 0.02913 0.03109 0.03316 0.03321 0.03727 Eigenvalues --- 0.04194 0.04291 0.04730 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09478 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15492 0.16232 Eigenvalues --- 0.16924 0.18885 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32083 0.33255 0.33974 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38927 Eigenvalues --- 0.40718 0.40997 0.43347 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55231 -0.55185 0.18643 -0.18642 0.13884 D63 R13 D54 D56 D34 1 -0.13875 0.13838 -0.11765 0.11762 -0.11478 RFO step: Lambda0=4.440617962D-03 Lambda=-1.42293941D-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)= 0.03190556 RMS(Int)= 0.00050418 Iteration 2 RMS(Cart)= 0.00052628 RMS(Int)= 0.00021446 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62786 0.01535 0.00000 -0.00353 -0.00378 2.62409 R2 2.65760 -0.01366 0.00000 -0.00168 -0.00220 2.65540 R3 2.05102 0.00172 0.00000 0.00358 0.00358 2.05461 R4 4.05378 0.00078 0.00000 0.17486 0.17503 4.22882 R5 2.05897 -0.00041 0.00000 -0.00083 -0.00083 2.05813 R6 2.84859 0.00304 0.00000 0.00835 0.00847 2.85706 R7 2.62805 0.01533 0.00000 -0.00360 -0.00385 2.62420 R8 4.05099 0.00079 0.00000 0.17534 0.17551 4.22650 R9 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R10 2.84869 0.00304 0.00000 0.00831 0.00844 2.85713 R11 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R12 2.02842 0.00230 0.00000 0.00381 0.00381 2.03223 R13 2.64721 0.00408 0.00000 -0.01754 -0.01699 2.63022 R14 2.66890 -0.00856 0.00000 -0.02606 -0.02626 2.64264 R15 2.02854 0.00228 0.00000 0.00375 0.00375 2.03229 R16 2.66913 -0.00857 0.00000 -0.02615 -0.02634 2.64279 R17 2.09494 -0.00748 0.00000 -0.01617 -0.01602 2.07892 R18 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R19 2.91202 0.00339 0.00000 0.02075 0.02068 2.93271 R20 4.28893 0.00203 0.00000 0.05782 0.05789 4.34682 R21 2.09492 -0.00748 0.00000 -0.01616 -0.01600 2.07892 R22 2.09786 -0.00670 0.00000 -0.01457 -0.01457 2.08329 R23 4.29277 0.00202 0.00000 0.05748 0.05755 4.35032 R24 2.74454 -0.01321 0.00000 -0.03745 -0.03750 2.70705 R25 2.74461 -0.01321 0.00000 -0.03747 -0.03752 2.70710 R26 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07565 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 A1 2.05850 -0.00022 0.00000 0.00589 0.00566 2.06416 A2 2.11456 -0.00009 0.00000 -0.00850 -0.00858 2.10598 A3 2.09694 -0.00005 0.00000 -0.00219 -0.00235 2.09459 A4 1.66884 0.00668 0.00000 0.03128 0.03106 1.69989 A5 2.10647 -0.00134 0.00000 -0.01239 -0.01281 2.09366 A6 2.09764 -0.00052 0.00000 0.00064 0.00114 2.09878 A7 1.71074 0.00004 0.00000 0.00508 0.00559 1.71632 A8 1.69700 -0.00309 0.00000 -0.03395 -0.03402 1.66298 A9 2.00376 0.00024 0.00000 0.01004 0.00999 2.01376 A10 1.66931 0.00669 0.00000 0.03122 0.03099 1.70030 A11 2.10632 -0.00135 0.00000 -0.01236 -0.01278 2.09355 A12 2.09752 -0.00051 0.00000 0.00067 0.00117 2.09870 A13 1.71078 0.00004 0.00000 0.00501 0.00551 1.71629 A14 1.69747 -0.00310 0.00000 -0.03405 -0.03411 1.66336 A15 2.00363 0.00024 0.00000 0.01006 0.01001 2.01364 A16 2.05844 -0.00022 0.00000 0.00589 0.00565 2.06409 A17 2.09700 -0.00005 0.00000 -0.00222 -0.00238 2.09462 A18 2.11455 -0.00008 0.00000 -0.00847 -0.00856 2.10599 A19 1.53256 0.00303 0.00000 0.00500 0.00433 1.53690 A20 1.88071 -0.00063 0.00000 -0.00866 -0.00860 1.87211 A21 1.79116 0.00538 0.00000 0.01999 0.01984 1.81100 A22 2.30144 -0.00511 0.00000 -0.03766 -0.03745 2.26399 A23 1.94096 0.00391 0.00000 0.03391 0.03381 1.97477 A24 1.90606 -0.00242 0.00000 -0.00156 -0.00171 1.90434 A25 1.88107 -0.00063 0.00000 -0.00871 -0.00865 1.87242 A26 1.53347 0.00303 0.00000 0.00485 0.00419 1.53765 A27 1.79118 0.00539 0.00000 0.01994 0.01978 1.81096 A28 2.30097 -0.00510 0.00000 -0.03753 -0.03732 2.26364 A29 1.90591 -0.00243 0.00000 -0.00153 -0.00169 1.90422 A30 1.94083 0.00390 0.00000 0.03388 0.03379 1.97462 A31 1.91826 -0.00015 0.00000 0.00338 0.00377 1.92204 A32 1.88373 0.00037 0.00000 -0.00509 -0.00513 1.87860 A33 1.96883 -0.00115 0.00000 -0.00092 -0.00128 1.96754 A34 1.84594 -0.00035 0.00000 -0.00171 -0.00183 1.84411 A35 1.93019 0.00093 0.00000 0.00722 0.00703 1.93723 A36 1.91224 0.00039 0.00000 -0.00330 -0.00301 1.90923 A37 2.14696 -0.00066 0.00000 0.00472 0.00486 2.15182 A38 1.96885 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A39 1.91826 -0.00015 0.00000 0.00337 0.00376 1.92202 A40 1.88368 0.00038 0.00000 -0.00506 -0.00510 1.87858 A41 1.93021 0.00093 0.00000 0.00723 0.00705 1.93726 A42 1.91220 0.00039 0.00000 -0.00329 -0.00301 1.90919 A43 1.84598 -0.00035 0.00000 -0.00172 -0.00185 1.84414 A44 2.14561 -0.00066 0.00000 0.00482 0.00496 2.15057 A45 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00011 0.00000 -0.00454 -0.00453 1.86998 A47 1.86178 0.00452 0.00000 0.01074 0.01080 1.87258 A48 1.88856 0.00115 0.00000 0.01767 0.01731 1.90587 A49 1.89785 -0.00031 0.00000 0.00783 0.00759 1.90544 A50 1.88856 0.00114 0.00000 0.01766 0.01730 1.90586 A51 1.89783 -0.00030 0.00000 0.00784 0.00760 1.90543 A52 2.02289 -0.00537 0.00000 -0.05675 -0.05655 1.96634 A53 1.07281 -0.00008 0.00000 -0.00575 -0.00594 1.06687 A54 1.81265 -0.00011 0.00000 -0.00104 -0.00106 1.81159 A55 1.81253 -0.00011 0.00000 -0.00107 -0.00108 1.81145 D1 -1.15978 0.00333 0.00000 0.01111 0.01142 -1.14836 D2 -2.95380 -0.00062 0.00000 -0.01174 -0.01144 -2.96524 D3 0.61598 0.00369 0.00000 -0.00951 -0.00933 0.60665 D4 1.80827 0.00098 0.00000 -0.02035 -0.02021 1.78806 D5 0.01425 -0.00297 0.00000 -0.04320 -0.04307 -0.02882 D6 -2.69916 0.00134 0.00000 -0.04098 -0.04096 -2.74012 D7 0.00036 0.00000 0.00000 -0.00003 -0.00003 0.00033 D8 2.97012 -0.00233 0.00000 -0.03189 -0.03216 2.93796 D9 -2.96951 0.00233 0.00000 0.03177 0.03204 -2.93747 D10 0.00025 0.00000 0.00000 -0.00009 -0.00009 0.00016 D11 -1.31425 0.00196 0.00000 0.02339 0.02345 -1.29080 D12 1.01665 -0.00249 0.00000 -0.01743 -0.01718 0.99947 D13 3.02725 -0.00299 0.00000 -0.01344 -0.01349 3.01376 D14 0.81727 0.00211 0.00000 0.01880 0.01892 0.83619 D15 -3.13502 -0.00234 0.00000 -0.02202 -0.02171 3.12646 D16 -1.12441 -0.00284 0.00000 -0.01803 -0.01803 -1.14244 D17 2.84922 0.00168 0.00000 0.02275 0.02296 2.87218 D18 -1.10307 -0.00276 0.00000 -0.01806 -0.01767 -1.12074 D19 0.90754 -0.00326 0.00000 -0.01408 -0.01399 0.89355 D20 -0.58700 -0.00322 0.00000 0.01129 0.01111 -0.57590 D21 -2.74990 -0.00348 0.00000 0.00003 0.00002 -2.74988 D22 1.52805 -0.00319 0.00000 0.00308 0.00305 1.53109 D23 1.17287 0.00265 0.00000 0.02748 0.02705 1.19992 D24 -0.99002 0.00238 0.00000 0.01621 0.01596 -0.97407 D25 -2.99527 0.00267 0.00000 0.01927 0.01899 -2.97628 D26 2.95887 0.00121 0.00000 0.01851 0.01836 2.97723 D27 0.79597 0.00094 0.00000 0.00725 0.00727 0.80324 D28 -1.20927 0.00123 0.00000 0.01030 0.01030 -1.19897 D29 1.16012 -0.00334 0.00000 -0.01121 -0.01151 1.14860 D30 -1.80783 -0.00098 0.00000 0.02032 0.02018 -1.78765 D31 2.95444 0.00061 0.00000 0.01151 0.01122 2.96566 D32 -0.01350 0.00297 0.00000 0.04304 0.04292 0.02942 D33 -0.61646 -0.00369 0.00000 0.00955 0.00937 -0.60709 D34 2.69878 -0.00133 0.00000 0.04109 0.04107 2.73985 D35 -1.01712 0.00248 0.00000 0.01739 0.01714 -0.99998 D36 1.31373 -0.00196 0.00000 -0.02338 -0.02344 1.29029 D37 -3.02771 0.00298 0.00000 0.01342 0.01347 -3.01424 D38 3.13458 0.00233 0.00000 0.02197 0.02166 -3.12694 D39 -0.81776 -0.00211 0.00000 -0.01880 -0.01892 -0.83668 D40 1.12399 0.00283 0.00000 0.01800 0.01799 1.14198 D41 1.10266 0.00276 0.00000 0.01804 0.01764 1.12030 D42 -2.84968 -0.00168 0.00000 -0.02273 -0.02294 -2.87262 D43 -0.90793 0.00326 0.00000 0.01406 0.01397 -0.89396 D44 2.74988 0.00349 0.00000 -0.00003 -0.00002 2.74987 D45 -1.52808 0.00320 0.00000 -0.00307 -0.00304 -1.53112 D46 0.58704 0.00322 0.00000 -0.01130 -0.01111 0.57592 D47 0.98920 -0.00238 0.00000 -0.01609 -0.01583 0.97336 D48 2.99441 -0.00267 0.00000 -0.01914 -0.01886 2.97556 D49 -1.17365 -0.00265 0.00000 -0.02736 -0.02693 -1.20059 D50 -0.79705 -0.00094 0.00000 -0.00700 -0.00703 -0.80408 D51 1.20817 -0.00123 0.00000 -0.01005 -0.01005 1.19812 D52 -2.95990 -0.00120 0.00000 -0.01827 -0.01812 -2.97803 D53 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D54 -1.80715 -0.00098 0.00000 0.02212 0.02181 -1.78534 D55 1.93372 0.00479 0.00000 0.01809 0.01784 1.95157 D56 1.80630 0.00098 0.00000 -0.02190 -0.02159 1.78471 D57 -0.00113 0.00000 0.00000 0.00023 0.00023 -0.00090 D58 -2.54344 0.00576 0.00000 -0.00380 -0.00374 -2.54718 D59 -1.93303 -0.00479 0.00000 -0.01820 -0.01794 -1.95098 D60 2.54272 -0.00576 0.00000 0.00394 0.00388 2.54660 D61 0.00041 0.00000 0.00000 -0.00009 -0.00009 0.00032 D62 -1.95608 -0.00008 0.00000 0.01350 0.01347 -1.94260 D63 2.71139 -0.00651 0.00000 -0.00815 -0.00841 2.70298 D64 0.03609 0.00082 0.00000 0.01271 0.01263 0.04871 D65 1.95579 0.00009 0.00000 -0.01344 -0.01341 1.94238 D66 -0.03674 -0.00082 0.00000 -0.01257 -0.01249 -0.04922 D67 -2.71071 0.00651 0.00000 0.00805 0.00830 -2.70242 D68 -1.72132 0.00040 0.00000 -0.02547 -0.02549 -1.74681 D69 2.53274 0.00023 0.00000 -0.02024 -0.02033 2.51240 D70 0.46385 -0.00052 0.00000 -0.01912 -0.01937 0.44448 D71 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D72 2.15635 -0.00034 0.00000 0.00917 0.00933 2.16568 D73 -2.09870 0.00000 0.00000 0.00933 0.00938 -2.08933 D74 -2.15620 0.00034 0.00000 -0.00918 -0.00933 -2.16553 D75 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00008 D76 2.02823 0.00034 0.00000 0.00014 0.00003 2.02826 D77 2.09889 -0.00001 0.00000 -0.00934 -0.00939 2.08950 D78 -2.02800 -0.00035 0.00000 -0.00018 -0.00008 -2.02807 D79 0.00013 0.00000 0.00000 -0.00003 -0.00003 0.00011 D80 -0.50873 0.00079 0.00000 0.02376 0.02390 -0.48483 D81 1.20913 0.00071 0.00000 0.02210 0.02220 1.23133 D82 1.72210 -0.00041 0.00000 0.02536 0.02538 1.74748 D83 -0.46312 0.00052 0.00000 0.01903 0.01929 -0.44383 D84 -2.53199 -0.00023 0.00000 0.02015 0.02025 -2.51175 D85 0.50831 -0.00079 0.00000 -0.02372 -0.02385 0.48446 D86 -1.20974 -0.00071 0.00000 -0.02210 -0.02220 -1.23194 D87 0.05773 0.00153 0.00000 0.02044 0.02048 0.07820 D88 2.08617 0.00575 0.00000 0.05527 0.05559 2.14176 D89 -1.98622 -0.00038 0.00000 0.00151 0.00161 -1.98462 D90 -0.05748 -0.00153 0.00000 -0.02049 -0.02053 -0.07801 D91 -2.08593 -0.00575 0.00000 -0.05533 -0.05565 -2.14158 D92 1.98648 0.00038 0.00000 -0.00157 -0.00167 1.98481 D93 0.45635 0.00258 0.00000 0.01373 0.01388 0.47023 D94 1.56498 0.00246 0.00000 0.00742 0.00737 1.57236 D95 -1.56446 -0.00246 0.00000 -0.00747 -0.00743 -1.57188 D96 -0.45582 -0.00258 0.00000 -0.01378 -0.01393 -0.46975 D97 2.58755 0.00006 0.00000 0.00313 0.00323 2.59078 D98 -2.58700 -0.00006 0.00000 -0.00318 -0.00328 -2.59028 Item Value Threshold Converged? Maximum Force 0.015348 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121812 0.001800 NO RMS Displacement 0.031908 0.001200 NO Predicted change in Energy=-4.918508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072842 -0.701263 -0.678516 2 6 0 -1.135976 -1.360113 0.106614 3 6 0 -1.134172 1.360280 0.108813 4 6 0 -2.072082 0.703915 -0.677252 5 1 0 -2.657274 -1.244093 -1.417360 6 1 0 -2.656027 1.248731 -1.415007 7 6 0 0.689406 -0.695223 -1.004070 8 1 0 0.418741 -1.381674 -1.786394 9 6 0 0.689575 0.696627 -1.002828 10 1 0 0.419696 1.384275 -1.784416 11 1 0 -0.997650 2.436128 0.008202 12 1 0 -1.000281 -2.435849 0.003870 13 6 0 -0.709431 0.774664 1.436436 14 1 0 0.276499 1.167893 1.725519 15 1 0 -1.412159 1.140548 2.203011 16 6 0 -0.710518 -0.777256 1.435178 17 1 0 0.274823 -1.172372 1.723693 18 1 0 -1.413856 -1.143362 2.201099 19 8 0 1.747098 1.153497 -0.209902 20 8 0 1.746459 -1.153900 -0.211699 21 6 0 2.383902 -0.000798 0.350596 22 1 0 3.445241 -0.000875 0.067734 23 1 0 2.236188 -0.001602 1.437421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388608 0.000000 3 C 2.398113 2.720395 0.000000 4 C 1.405179 2.398115 1.388665 0.000000 5 H 1.087251 2.156457 3.381095 2.164473 0.000000 6 H 2.164486 3.381118 2.156505 1.087243 2.492826 7 C 2.781373 2.237793 2.964631 3.112911 3.416480 8 H 2.810398 2.449712 3.677181 3.432794 3.101126 9 C 3.112912 2.965414 2.236568 2.780792 3.890968 10 H 3.432963 3.678013 2.449367 2.810278 4.063348 11 H 3.386863 3.800035 1.089132 2.150537 4.281425 12 H 2.150541 1.089117 3.799938 3.386858 2.487128 13 C 2.917238 2.551009 1.511930 2.515851 4.001704 14 H 3.846106 3.317643 2.154238 3.391817 4.929746 15 H 3.483097 3.274823 2.123963 2.986982 4.510422 16 C 2.515831 1.511893 2.551036 2.917206 3.484935 17 H 3.391768 2.154193 3.317744 3.846161 4.297506 18 H 2.986955 2.123927 3.274767 3.482901 3.827465 19 O 4.272198 3.838039 2.906210 3.873845 5.157993 20 O 3.874257 2.907281 3.836908 4.271941 4.566686 21 C 4.627342 3.781113 3.779926 4.626974 5.484971 22 H 5.612191 4.778765 4.777600 5.611826 6.402483 23 H 4.851233 3.871446 3.870303 4.850855 5.799960 6 7 8 9 10 6 H 0.000000 7 C 3.890984 0.000000 8 H 4.063393 1.075409 0.000000 9 C 3.415811 1.391851 2.237557 0.000000 10 H 3.100792 2.237409 2.765950 1.075441 0.000000 11 H 2.487096 3.698136 4.449982 2.625790 2.515699 12 H 4.281453 2.626930 2.515940 3.698846 4.450579 13 C 3.484926 3.173860 4.038465 2.813062 3.467051 14 H 4.297575 3.330517 4.342125 2.799393 3.519512 15 H 3.827396 4.251117 5.062524 3.858983 4.394845 16 C 4.001648 2.813618 3.466854 3.174345 4.039231 17 H 4.929814 2.800043 3.519266 3.331530 4.343301 18 H 4.510135 3.859747 4.394918 4.251485 5.063121 19 O 4.566055 2.273144 3.267561 1.398505 2.072281 20 O 5.157759 1.398427 2.072289 2.273178 3.267426 21 C 5.484484 2.277864 3.214872 2.277916 3.214779 22 H 6.401993 3.037353 3.808425 3.037484 3.808284 23 H 5.799435 2.972292 3.949771 2.972263 3.949750 11 12 13 14 15 11 H 0.000000 12 H 4.871979 0.000000 13 C 2.209838 3.527639 0.000000 14 H 2.486172 4.192994 1.100116 0.000000 15 H 2.582156 4.218587 1.102422 1.755082 0.000000 16 C 3.527682 2.209872 1.551921 2.200478 2.181705 17 H 4.193252 2.485972 2.200505 2.340266 2.902628 18 H 4.218385 2.582515 2.181684 2.902649 2.283911 19 O 3.037491 4.525174 2.981355 2.430786 3.975327 20 O 4.524023 3.038823 3.530879 3.362189 4.590445 21 C 4.182192 4.183586 3.368843 2.774418 4.375408 22 H 5.067722 5.069107 4.442534 3.762339 5.427393 23 H 4.294520 4.295970 3.046188 2.300239 3.898855 16 17 18 19 20 16 C 0.000000 17 H 1.100116 0.000000 18 H 1.102430 1.755105 0.000000 19 O 3.531852 3.363935 4.591309 0.000000 20 O 2.981745 2.431419 3.976091 2.307398 0.000000 21 C 3.369665 2.776004 4.376389 1.432507 1.432534 22 H 4.443310 3.763796 5.428383 2.072040 2.072054 23 H 3.047084 2.302088 3.899954 2.070540 2.070560 21 22 23 21 C 0.000000 22 H 1.098386 0.000000 23 H 1.096818 1.826979 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068297 -0.701451 -0.708822 2 6 0 -1.142783 -1.360169 0.089769 3 6 0 -1.141178 1.360224 0.091735 4 6 0 -2.067641 0.703727 -0.707681 5 1 0 -2.642005 -1.244388 -1.455946 6 1 0 -2.640945 1.248437 -1.453812 7 6 0 0.698349 -0.695270 -0.994601 8 1 0 0.439010 -1.381811 -1.780673 9 6 0 0.698415 0.696581 -0.993490 10 1 0 0.439767 1.384139 -1.778945 11 1 0 -1.003288 2.436071 -0.007005 12 1 0 -1.005558 -2.435906 -0.010910 13 6 0 -0.735545 0.774761 1.425387 14 1 0 0.246099 1.168078 1.728587 15 1 0 -1.449252 1.140673 2.181737 16 6 0 -0.736519 -0.777160 1.424261 17 1 0 0.244593 -1.172187 1.726961 18 1 0 -1.450781 -1.143237 2.180018 19 8 0 1.744392 1.153593 -0.185475 20 8 0 1.743921 -1.153805 -0.187060 21 6 0 2.373137 -0.000610 0.384237 22 1 0 3.438436 -0.000647 0.116675 23 1 0 2.209802 -0.001321 1.468825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062826 1.0592668 0.9900271 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 656.3055553241 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\wl5015\Desktop\transition state\EXERCISE2\exo-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000049 0.006232 -0.000029 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) = -500.486810639 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 -0.008255790 0.006066579 0.001186605 2 6 0.008667445 0.000586595 -0.003673450 3 6 0.008646577 -0.000580134 -0.003671325 4 6 -0.008271541 -0.006052502 0.001189588 5 1 0.000579562 -0.000240140 -0.001143447 6 1 0.000580852 0.000241546 -0.001147497 7 6 -0.000828701 -0.009579262 0.009136890 8 1 0.001635286 0.002794076 -0.004261006 9 6 -0.000809371 0.009562103 0.009130004 10 1 0.001630567 -0.002791706 -0.004253143 11 1 -0.002390781 0.000224131 0.000484279 12 1 -0.002398693 -0.000231401 0.000486398 13 6 -0.000206973 0.002871730 0.004864133 14 1 -0.003331505 0.000547645 -0.001802968 15 1 0.001508898 -0.000582450 -0.001411291 16 6 -0.000215621 -0.002882565 0.004857100 17 1 -0.003320963 -0.000530875 -0.001803020 18 1 0.001514552 0.000578930 -0.001406705 19 8 0.004064926 -0.005752013 -0.001406341 20 8 0.004072625 0.005751384 -0.001395793 21 6 -0.007259581 0.000009008 -0.007844173 22 1 0.000423054 -0.000003737 0.003744283 23 1 0.003965177 -0.000006941 0.000140880 ------------------------------------------------------------------- Cartesian Forces: Max 0.009579262 RMS 0.004107414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005766756 RMS 0.001410474 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 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15490 0.16236 Eigenvalues --- 0.16921 0.18897 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29835 0.30384 Eigenvalues --- 0.31001 0.32082 0.33288 0.33985 0.35163 Eigenvalues --- 0.35185 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40715 0.40996 0.43291 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55601 -0.55559 0.18266 -0.18263 0.14311 D63 R13 D54 D56 D34 1 -0.14306 0.13455 -0.11437 0.11436 -0.11015 RFO step: Lambda0=7.694681286D-04 Lambda=-3.69594583D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02755032 RMS(Int)= 0.00035409 Iteration 2 RMS(Cart)= 0.00034797 RMS(Int)= 0.00016702 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 0.00577 0.00000 -0.00469 -0.00482 2.61927 R2 2.65540 -0.00455 0.00000 0.00382 0.00355 2.65895 R3 2.05461 0.00059 0.00000 0.00190 0.00190 2.05651 R4 4.22882 0.00083 0.00000 0.12775 0.12789 4.35670 R5 2.05813 -0.00012 0.00000 -0.00019 -0.00019 2.05794 R6 2.85706 0.00125 0.00000 0.00512 0.00516 2.86223 R7 2.62420 0.00576 0.00000 -0.00479 -0.00492 2.61927 R8 4.22650 0.00084 0.00000 0.12917 0.12931 4.35581 R9 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05794 R10 2.85713 0.00125 0.00000 0.00506 0.00510 2.86224 R11 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R12 2.03223 0.00090 0.00000 0.00294 0.00294 2.03517 R13 2.63022 0.00241 0.00000 -0.00818 -0.00775 2.62246 R14 2.64264 -0.00220 0.00000 -0.01141 -0.01140 2.63124 R15 2.03229 0.00090 0.00000 0.00288 0.00288 2.03517 R16 2.64279 -0.00220 0.00000 -0.01153 -0.01153 2.63126 R17 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R18 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R19 2.93271 0.00133 0.00000 0.01205 0.01198 2.94468 R20 4.34682 0.00154 0.00000 0.07468 0.07468 4.42150 R21 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R22 2.08329 -0.00214 0.00000 -0.00676 -0.00676 2.07653 R23 4.35032 0.00153 0.00000 0.07343 0.07343 4.42375 R24 2.70705 -0.00402 0.00000 -0.01495 -0.01507 2.69198 R25 2.70710 -0.00402 0.00000 -0.01499 -0.01510 2.69199 R26 2.07565 -0.00056 0.00000 0.00032 0.00032 2.07596 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 A1 2.06416 -0.00014 0.00000 0.00344 0.00332 2.06749 A2 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A3 2.09459 0.00001 0.00000 -0.00351 -0.00379 2.09080 A4 1.69989 0.00292 0.00000 0.02272 0.02260 1.72249 A5 2.09366 -0.00069 0.00000 -0.01175 -0.01218 2.08147 A6 2.09878 -0.00030 0.00000 0.00094 0.00117 2.09995 A7 1.71632 0.00018 0.00000 0.01647 0.01669 1.73302 A8 1.66298 -0.00130 0.00000 -0.02530 -0.02526 1.63772 A9 2.01376 0.00020 0.00000 0.00478 0.00489 2.01864 A10 1.70030 0.00292 0.00000 0.02245 0.02232 1.72262 A11 2.09355 -0.00069 0.00000 -0.01166 -0.01208 2.08146 A12 2.09870 -0.00030 0.00000 0.00101 0.00124 2.09994 A13 1.71629 0.00019 0.00000 0.01636 0.01658 1.73287 A14 1.66336 -0.00130 0.00000 -0.02551 -0.02547 1.63789 A15 2.01364 0.00020 0.00000 0.00485 0.00496 2.01859 A16 2.06409 -0.00015 0.00000 0.00350 0.00337 2.06747 A17 2.09462 0.00001 0.00000 -0.00355 -0.00382 2.09080 A18 2.10599 -0.00008 0.00000 -0.00660 -0.00682 2.09916 A19 1.53690 0.00144 0.00000 0.00852 0.00803 1.54493 A20 1.87211 -0.00033 0.00000 -0.00642 -0.00640 1.86571 A21 1.81100 0.00234 0.00000 0.03147 0.03140 1.84240 A22 2.26399 -0.00236 0.00000 -0.03669 -0.03650 2.22748 A23 1.97477 0.00161 0.00000 0.02147 0.02097 1.99574 A24 1.90434 -0.00096 0.00000 -0.00068 -0.00093 1.90341 A25 1.87242 -0.00033 0.00000 -0.00665 -0.00663 1.86579 A26 1.53765 0.00144 0.00000 0.00803 0.00753 1.54518 A27 1.81096 0.00234 0.00000 0.03135 0.03127 1.84224 A28 2.26364 -0.00235 0.00000 -0.03641 -0.03623 2.22741 A29 1.90422 -0.00096 0.00000 -0.00058 -0.00082 1.90341 A30 1.97462 0.00161 0.00000 0.02156 0.02109 1.99570 A31 1.92204 -0.00001 0.00000 -0.00744 -0.00719 1.91484 A32 1.87860 0.00009 0.00000 -0.00032 -0.00035 1.87824 A33 1.96754 -0.00039 0.00000 -0.00011 -0.00029 1.96726 A34 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A35 1.93723 0.00030 0.00000 0.01024 0.01010 1.94733 A36 1.90923 0.00015 0.00000 -0.00231 -0.00215 1.90708 A37 2.15182 0.00000 0.00000 0.00501 0.00483 2.15665 A38 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A39 1.92202 -0.00001 0.00000 -0.00744 -0.00718 1.91484 A40 1.87858 0.00009 0.00000 -0.00029 -0.00033 1.87825 A41 1.93726 0.00030 0.00000 0.01022 0.01008 1.94734 A42 1.90919 0.00015 0.00000 -0.00228 -0.00212 1.90708 A43 1.84414 -0.00013 0.00000 -0.00041 -0.00047 1.84367 A44 2.15057 0.00000 0.00000 0.00544 0.00527 2.15584 A45 1.87000 0.00008 0.00000 -0.00302 -0.00318 1.86682 A46 1.86998 0.00008 0.00000 -0.00301 -0.00316 1.86682 A47 1.87258 0.00166 0.00000 0.00328 0.00294 1.87552 A48 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A49 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91638 A50 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A51 1.90543 -0.00011 0.00000 0.01092 0.01097 1.91640 A52 1.96634 -0.00221 0.00000 -0.04337 -0.04333 1.92301 A53 1.06687 -0.00019 0.00000 -0.00791 -0.00799 1.05888 A54 1.81159 -0.00015 0.00000 -0.00289 -0.00289 1.80870 A55 1.81145 -0.00015 0.00000 -0.00289 -0.00288 1.80857 D1 -1.14836 0.00144 0.00000 0.00809 0.00820 -1.14016 D2 -2.96524 -0.00042 0.00000 -0.02244 -0.02215 -2.98739 D3 0.60665 0.00163 0.00000 -0.00757 -0.00745 0.59920 D4 1.78806 0.00026 0.00000 -0.02886 -0.02885 1.75921 D5 -0.02882 -0.00160 0.00000 -0.05938 -0.05920 -0.08802 D6 -2.74012 0.00045 0.00000 -0.04452 -0.04450 -2.78462 D7 0.00033 0.00000 0.00000 -0.00020 -0.00020 0.00013 D8 2.93796 -0.00118 0.00000 -0.03722 -0.03737 2.90058 D9 -2.93747 0.00118 0.00000 0.03688 0.03704 -2.90043 D10 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00002 D11 -1.29080 0.00100 0.00000 0.02578 0.02582 -1.26497 D12 0.99947 -0.00104 0.00000 -0.01172 -0.01158 0.98789 D13 3.01376 -0.00118 0.00000 -0.00069 -0.00078 3.01298 D14 0.83619 0.00107 0.00000 0.02333 0.02357 0.85976 D15 3.12646 -0.00098 0.00000 -0.01417 -0.01384 3.11262 D16 -1.14244 -0.00112 0.00000 -0.00314 -0.00303 -1.14547 D17 2.87218 0.00103 0.00000 0.02583 0.02598 2.89815 D18 -1.12074 -0.00101 0.00000 -0.01167 -0.01143 -1.13217 D19 0.89355 -0.00115 0.00000 -0.00064 -0.00062 0.89292 D20 -0.57590 -0.00147 0.00000 0.00841 0.00828 -0.56761 D21 -2.74988 -0.00157 0.00000 0.00078 0.00079 -2.74909 D22 1.53109 -0.00146 0.00000 0.00528 0.00523 1.53632 D23 1.19992 0.00110 0.00000 0.01981 0.01959 1.21951 D24 -0.97407 0.00100 0.00000 0.01218 0.01210 -0.96197 D25 -2.97628 0.00111 0.00000 0.01668 0.01653 -2.95974 D26 2.97723 0.00070 0.00000 0.02649 0.02647 3.00370 D27 0.80324 0.00059 0.00000 0.01886 0.01898 0.82223 D28 -1.19897 0.00070 0.00000 0.02336 0.02342 -1.17555 D29 1.14860 -0.00144 0.00000 -0.00819 -0.00830 1.14030 D30 -1.78765 -0.00026 0.00000 0.02870 0.02869 -1.75896 D31 2.96566 0.00042 0.00000 0.02205 0.02177 2.98744 D32 0.02942 0.00160 0.00000 0.05894 0.05876 0.08818 D33 -0.60709 -0.00163 0.00000 0.00787 0.00775 -0.59934 D34 2.73985 -0.00045 0.00000 0.04476 0.04474 2.78459 D35 -0.99998 0.00104 0.00000 0.01179 0.01165 -0.98833 D36 1.29029 -0.00100 0.00000 -0.02567 -0.02572 1.26456 D37 -3.01424 0.00118 0.00000 0.00079 0.00087 -3.01337 D38 -3.12694 0.00097 0.00000 0.01422 0.01389 -3.11305 D39 -0.83668 -0.00107 0.00000 -0.02324 -0.02348 -0.86016 D40 1.14198 0.00111 0.00000 0.00322 0.00311 1.14509 D41 1.12030 0.00101 0.00000 0.01171 0.01148 1.13178 D42 -2.87262 -0.00103 0.00000 -0.02575 -0.02589 -2.89851 D43 -0.89396 0.00115 0.00000 0.00071 0.00070 -0.89326 D44 2.74987 0.00157 0.00000 -0.00087 -0.00088 2.74899 D45 -1.53112 0.00146 0.00000 -0.00536 -0.00531 -1.53643 D46 0.57592 0.00147 0.00000 -0.00853 -0.00841 0.56752 D47 0.97336 -0.00100 0.00000 -0.01183 -0.01175 0.96161 D48 2.97556 -0.00111 0.00000 -0.01633 -0.01618 2.95938 D49 -1.20059 -0.00110 0.00000 -0.01949 -0.01928 -1.21986 D50 -0.80408 -0.00059 0.00000 -0.01829 -0.01842 -0.82250 D51 1.19812 -0.00070 0.00000 -0.02279 -0.02285 1.17527 D52 -2.97803 -0.00069 0.00000 -0.02596 -0.02594 -3.00397 D53 0.00027 0.00000 0.00000 -0.00005 -0.00004 0.00022 D54 -1.78534 -0.00053 0.00000 0.01306 0.01302 -1.77232 D55 1.95157 0.00209 0.00000 0.03272 0.03254 1.98411 D56 1.78471 0.00053 0.00000 -0.01235 -0.01231 1.77240 D57 -0.00090 0.00000 0.00000 0.00076 0.00075 -0.00015 D58 -2.54718 0.00262 0.00000 0.02042 0.02027 -2.52690 D59 -1.95098 -0.00210 0.00000 -0.03302 -0.03283 -1.98381 D60 2.54660 -0.00262 0.00000 -0.01991 -0.01977 2.52683 D61 0.00032 0.00000 0.00000 -0.00025 -0.00025 0.00007 D62 -1.94260 0.00021 0.00000 0.01921 0.01914 -1.92347 D63 2.70298 -0.00289 0.00000 -0.01023 -0.01076 2.69222 D64 0.04871 0.00057 0.00000 0.02700 0.02702 0.07573 D65 1.94238 -0.00021 0.00000 -0.01910 -0.01902 1.92335 D66 -0.04922 -0.00057 0.00000 -0.02661 -0.02662 -0.07585 D67 -2.70242 0.00289 0.00000 0.00977 0.01028 -2.69214 D68 -1.74681 -0.00017 0.00000 -0.02757 -0.02761 -1.77442 D69 2.51240 -0.00020 0.00000 -0.02334 -0.02345 2.48895 D70 0.44448 -0.00046 0.00000 -0.02575 -0.02597 0.41850 D71 0.00007 0.00000 0.00000 0.00003 0.00003 0.00010 D72 2.16568 -0.00007 0.00000 -0.00203 -0.00194 2.16374 D73 -2.08933 0.00003 0.00000 0.00204 0.00209 -2.08724 D74 -2.16553 0.00007 0.00000 0.00207 0.00198 -2.16355 D75 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D76 2.02826 0.00011 0.00000 0.00408 0.00404 2.03230 D77 2.08950 -0.00004 0.00000 -0.00202 -0.00206 2.08744 D78 -2.02807 -0.00011 0.00000 -0.00408 -0.00403 -2.03211 D79 0.00011 0.00000 0.00000 -0.00001 0.00000 0.00010 D80 -0.48483 0.00060 0.00000 0.03170 0.03168 -0.45315 D81 1.23133 0.00048 0.00000 0.02854 0.02854 1.25987 D82 1.74748 0.00017 0.00000 0.02721 0.02725 1.77472 D83 -0.44383 0.00046 0.00000 0.02542 0.02565 -0.41818 D84 -2.51175 0.00020 0.00000 0.02299 0.02311 -2.48864 D85 0.48446 -0.00060 0.00000 -0.03151 -0.03150 0.45295 D86 -1.23194 -0.00048 0.00000 -0.02836 -0.02836 -1.26030 D87 0.07820 0.00103 0.00000 0.04292 0.04309 0.12129 D88 2.14176 0.00278 0.00000 0.06239 0.06245 2.20422 D89 -1.98462 0.00028 0.00000 0.02222 0.02224 -1.96238 D90 -0.07801 -0.00103 0.00000 -0.04307 -0.04324 -0.12125 D91 -2.14158 -0.00278 0.00000 -0.06254 -0.06260 -2.20418 D92 1.98481 -0.00028 0.00000 -0.02238 -0.02241 1.96241 D93 0.47023 0.00106 0.00000 0.01263 0.01268 0.48291 D94 1.57236 0.00082 0.00000 0.00353 0.00351 1.57587 D95 -1.57188 -0.00082 0.00000 -0.00369 -0.00366 -1.57554 D96 -0.46975 -0.00106 0.00000 -0.01279 -0.01283 -0.48259 D97 2.59078 0.00012 0.00000 0.00446 0.00450 2.59527 D98 -2.59028 -0.00012 0.00000 -0.00464 -0.00468 -2.59496 Item Value Threshold Converged? Maximum Force 0.005767 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118278 0.001800 NO RMS Displacement 0.027509 0.001200 NO Predicted change in Energy=-1.626707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111870 -0.702168 -0.659212 2 6 0 -1.170678 -1.363802 0.113801 3 6 0 -1.169275 1.364190 0.116187 4 6 0 -2.111206 0.704887 -0.657922 5 1 0 -2.677592 -1.241944 -1.416119 6 1 0 -2.676435 1.246583 -1.413824 7 6 0 0.731292 -0.693286 -1.003384 8 1 0 0.454748 -1.350039 -1.810880 9 6 0 0.731658 0.694461 -1.002256 10 1 0 0.455562 1.352611 -1.808770 11 1 0 -1.060240 2.443235 0.017535 12 1 0 -1.062630 -2.442761 0.013146 13 6 0 -0.720788 0.777923 1.438783 14 1 0 0.262537 1.180003 1.706787 15 1 0 -1.410176 1.140249 2.213986 16 6 0 -0.721663 -0.780335 1.437447 17 1 0 0.261179 -1.183996 1.704846 18 1 0 -1.411541 -1.143208 2.211961 19 8 0 1.798199 1.148188 -0.230627 20 8 0 1.797526 -1.148836 -0.232426 21 6 0 2.415120 -0.000949 0.342250 22 1 0 3.488846 -0.001085 0.110023 23 1 0 2.262788 -0.001742 1.429410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386055 0.000000 3 C 2.399909 2.727994 0.000000 4 C 1.407056 2.399921 1.386059 0.000000 5 H 1.088259 2.150882 3.378597 2.164672 0.000000 6 H 2.164672 3.378617 2.150883 1.088259 2.488528 7 C 2.863931 2.305469 3.016422 3.186538 3.477336 8 H 2.886798 2.519245 3.703792 3.483698 3.158967 9 C 3.186519 3.016772 2.304994 2.863660 3.942579 10 H 3.483577 3.704030 2.519065 2.886572 4.086875 11 H 3.384889 3.809855 1.089017 2.140707 4.272205 12 H 2.140708 1.089017 3.809838 3.384897 2.468372 13 C 2.920164 2.558313 1.514632 2.516896 4.007419 14 H 3.844259 3.326057 2.148027 3.384116 4.925721 15 H 3.484558 3.276951 2.123427 2.988116 4.523146 16 C 2.516896 1.514625 2.558334 2.920151 3.490212 17 H 3.384123 2.148016 3.326152 3.844315 4.287208 18 H 2.988078 2.123430 3.276889 3.484424 3.843904 19 O 4.346969 3.904223 2.995470 3.957593 5.210645 20 O 3.957907 2.996051 3.903683 4.346898 4.629954 21 C 4.689165 3.842851 3.842213 4.688942 5.528801 22 H 5.696601 4.854707 4.854082 5.696378 6.472542 23 H 4.898017 3.921062 3.920381 4.897765 5.834594 6 7 8 9 10 6 H 0.000000 7 C 3.942608 0.000000 8 H 4.087102 1.076963 0.000000 9 C 3.476971 1.387748 2.215972 0.000000 10 H 3.158581 2.215935 2.702651 1.076965 0.000000 11 H 2.468370 3.753615 4.475177 2.703531 2.611993 12 H 4.272220 2.704099 2.612192 3.754021 4.475392 13 C 3.490210 3.199558 4.058376 2.841696 3.501524 14 H 4.287214 3.327757 4.337284 2.791906 3.525080 15 H 3.843920 4.277757 5.087143 3.889781 4.439442 16 C 4.007403 2.841886 3.501448 3.199894 4.058725 17 H 4.925789 2.792189 3.524964 3.328417 4.337933 18 H 4.522983 3.890065 4.439489 4.278028 5.087383 19 O 4.629469 2.264170 3.247028 1.392404 2.082065 20 O 5.210572 1.392392 2.082079 2.264168 3.246993 21 C 5.528478 2.263921 3.209216 2.263921 3.209187 22 H 6.472208 3.053346 3.836052 3.053365 3.836023 23 H 5.834229 2.956721 3.947960 2.956698 3.947930 11 12 13 14 15 11 H 0.000000 12 H 4.885998 0.000000 13 C 2.215500 3.538658 0.000000 14 H 2.489793 4.212945 1.095638 0.000000 15 H 2.577717 4.219294 1.098852 1.748371 0.000000 16 C 3.538670 2.215526 1.558258 2.210004 2.183049 17 H 4.213071 2.489741 2.210016 2.364000 2.907708 18 H 4.219181 2.577861 2.183045 2.907756 2.283458 19 O 3.147920 4.597682 3.044556 2.472416 4.033592 20 O 4.596986 3.148815 3.584305 3.397091 4.638340 21 C 4.261174 4.262100 3.412176 2.808953 4.408925 22 H 5.165021 5.165956 4.482575 3.788627 5.452498 23 H 4.360484 4.361511 3.083779 2.339757 3.925605 16 17 18 19 20 16 C 0.000000 17 H 1.095638 0.000000 18 H 1.098854 1.748376 0.000000 19 O 3.584881 3.398171 4.638875 0.000000 20 O 3.044763 2.472777 4.034002 2.297024 0.000000 21 C 3.412668 2.809934 4.409524 1.424534 1.424541 22 H 4.483043 3.789536 5.453108 2.072477 2.072478 23 H 3.084351 2.340946 3.926324 2.072174 2.072195 21 22 23 21 C 0.000000 22 H 1.098553 0.000000 23 H 1.097781 1.801112 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103745 -0.702877 -0.716789 2 6 0 -1.183915 -1.363974 0.081968 3 6 0 -1.183107 1.364019 0.083167 4 6 0 -2.103391 0.704179 -0.716112 5 1 0 -2.648454 -1.243105 -1.488640 6 1 0 -2.647844 1.245423 -1.487431 7 6 0 0.747763 -0.693560 -0.983093 8 1 0 0.493529 -1.350728 -1.797554 9 6 0 0.747828 0.694187 -0.982579 10 1 0 0.493761 1.351922 -1.796635 11 1 0 -1.071624 2.443043 -0.012951 12 1 0 -1.072945 -2.442955 -0.015211 13 6 0 -0.770839 0.778431 1.417795 14 1 0 0.204713 1.180833 1.712406 15 1 0 -1.481237 1.140958 2.173695 16 6 0 -0.771375 -0.779827 1.417135 17 1 0 0.203866 -1.183167 1.711490 18 1 0 -1.482102 -1.142499 2.172658 19 8 0 1.792782 1.148475 -0.182278 20 8 0 1.792605 -1.148549 -0.183064 21 6 0 2.394031 -0.000280 0.407769 22 1 0 3.473706 -0.000298 0.204988 23 1 0 2.212029 -0.000623 1.490358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097333 1.0248097 0.9594028 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 652.1185629564 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\wl5015\Desktop\transition state\EXERCISE2\exo-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000178 0.005300 -0.000059 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) = -500.488546364 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 -0.001315577 0.000250418 0.000001122 2 6 0.000990694 -0.000056200 -0.000516449 3 6 0.000994010 0.000063547 -0.000511156 4 6 -0.001326236 -0.000252084 -0.000005787 5 1 -0.000001756 0.000008835 -0.000053404 6 1 -0.000001722 -0.000009003 -0.000053457 7 6 -0.000533932 -0.001381968 0.001107549 8 1 0.000290716 0.000358349 -0.000552073 9 6 -0.000536033 0.001377736 0.001112185 10 1 0.000289185 -0.000356731 -0.000554314 11 1 -0.000298855 0.000082155 0.000330135 12 1 -0.000297807 -0.000082153 0.000330127 13 6 -0.000471359 -0.000037712 0.000451219 14 1 -0.000236406 0.000226742 -0.000411416 15 1 0.000005406 -0.000012986 0.000041821 16 6 -0.000472109 0.000035564 0.000445772 17 1 -0.000230479 -0.000220286 -0.000411714 18 1 0.000005266 0.000011542 0.000042250 19 8 0.001355865 -0.000041507 -0.000358569 20 8 0.001351623 0.000040303 -0.000355451 21 6 0.000131827 -0.000000265 -0.000641386 22 1 0.000049830 -0.000000390 0.000215830 23 1 0.000257850 -0.000003907 0.000347164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381968 RMS 0.000543818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017423 RMS 0.000249209 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 0.00058 0.00209 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 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15483 0.16226 Eigenvalues --- 0.16912 0.18886 0.23043 0.23907 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29812 0.30384 Eigenvalues --- 0.30982 0.32070 0.33289 0.33978 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40707 0.40979 0.43202 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.55821 0.55800 -0.18001 0.17992 0.14544 D67 R13 D56 D54 D3 1 -0.14539 -0.13255 -0.11203 0.11193 -0.10534 RFO step: Lambda0=3.131595129D-06 Lambda=-2.24433648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854431 RMS(Int)= 0.00007482 Iteration 2 RMS(Cart)= 0.00006679 RMS(Int)= 0.00004239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00047 0.00047 2.61973 R2 2.65895 -0.00008 0.00000 0.00189 0.00188 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35670 0.00064 0.00000 0.02304 0.02306 4.37977 R5 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86223 0.00009 0.00000 0.00075 0.00072 2.86295 R7 2.61927 0.00102 0.00000 0.00046 0.00045 2.61973 R8 4.35581 0.00064 0.00000 0.02379 0.02382 4.37962 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R13 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R14 2.63124 0.00053 0.00000 0.00105 0.00112 2.63236 R15 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R16 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R17 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07022 R18 2.07653 0.00002 0.00000 0.00013 0.00013 2.07665 R19 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R20 4.42150 0.00052 0.00000 0.00180 0.00179 4.42329 R21 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R23 4.42375 0.00052 0.00000 -0.00005 -0.00007 4.42368 R24 2.69198 -0.00013 0.00000 0.00080 0.00077 2.69275 R25 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R26 2.07596 0.00000 0.00000 -0.00087 -0.00087 2.07510 R27 2.07450 0.00027 0.00000 0.00175 0.00178 2.07628 A1 2.06749 -0.00010 0.00000 0.00025 0.00025 2.06774 A2 2.09917 0.00007 0.00000 0.00009 0.00009 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72249 0.00058 0.00000 0.00445 0.00447 1.72696 A5 2.08147 -0.00005 0.00000 -0.00068 -0.00072 2.08075 A6 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A7 1.73302 0.00002 0.00000 0.00631 0.00631 1.73933 A8 1.63772 -0.00025 0.00000 -0.00358 -0.00359 1.63413 A9 2.01864 0.00000 0.00000 -0.00186 -0.00185 2.01679 A10 1.72262 0.00058 0.00000 0.00433 0.00434 1.72696 A11 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A12 2.09994 -0.00011 0.00000 -0.00059 -0.00059 2.09935 A13 1.73287 0.00002 0.00000 0.00638 0.00637 1.73924 A14 1.63789 -0.00025 0.00000 -0.00371 -0.00372 1.63417 A15 2.01859 0.00000 0.00000 -0.00181 -0.00180 2.01680 A16 2.06747 -0.00011 0.00000 0.00027 0.00027 2.06774 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A19 1.54493 0.00016 0.00000 0.00012 0.00008 1.54501 A20 1.86571 -0.00010 0.00000 -0.00141 -0.00142 1.86430 A21 1.84240 0.00054 0.00000 0.01943 0.01946 1.86186 A22 2.22748 -0.00024 0.00000 -0.00801 -0.00801 2.21947 A23 1.99574 0.00010 0.00000 -0.00080 -0.00086 1.99488 A24 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90249 A25 1.86579 -0.00010 0.00000 -0.00148 -0.00148 1.86431 A26 1.54518 0.00016 0.00000 -0.00014 -0.00018 1.54500 A27 1.84224 0.00054 0.00000 0.01948 0.01952 1.86176 A28 2.22741 -0.00024 0.00000 -0.00792 -0.00792 2.21949 A29 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A30 1.99570 0.00010 0.00000 -0.00073 -0.00080 1.99490 A31 1.91484 0.00000 0.00000 -0.00496 -0.00499 1.90985 A32 1.87824 -0.00003 0.00000 0.00160 0.00162 1.87986 A33 1.96726 0.00007 0.00000 0.00049 0.00050 1.96775 A34 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A35 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A36 1.90708 0.00000 0.00000 0.00006 0.00004 1.90712 A37 2.15665 0.00021 0.00000 -0.00176 -0.00178 2.15487 A38 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A39 1.91484 0.00000 0.00000 -0.00493 -0.00495 1.90988 A40 1.87825 -0.00003 0.00000 0.00159 0.00161 1.87986 A41 1.94734 -0.00006 0.00000 0.00250 0.00250 1.94985 A42 1.90708 0.00000 0.00000 0.00007 0.00005 1.90713 A43 1.84367 0.00003 0.00000 0.00028 0.00029 1.84395 A44 2.15584 0.00021 0.00000 -0.00108 -0.00111 2.15473 A45 1.86682 -0.00004 0.00000 -0.00114 -0.00135 1.86546 A46 1.86682 -0.00004 0.00000 -0.00114 -0.00135 1.86547 A47 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87365 A48 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91580 A49 1.91638 -0.00023 0.00000 0.00259 0.00270 1.91908 A50 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A51 1.91640 -0.00023 0.00000 0.00258 0.00269 1.91909 A52 1.92301 0.00018 0.00000 -0.00304 -0.00310 1.91991 A53 1.05888 -0.00018 0.00000 0.00235 0.00235 1.06123 A54 1.80870 0.00013 0.00000 0.01391 0.01386 1.82256 A55 1.80857 0.00013 0.00000 0.01404 0.01400 1.82257 D1 -1.14016 0.00022 0.00000 0.00125 0.00126 -1.13890 D2 -2.98739 -0.00015 0.00000 -0.00883 -0.00882 -2.99621 D3 0.59920 0.00025 0.00000 -0.00039 -0.00039 0.59880 D4 1.75921 0.00012 0.00000 -0.00020 -0.00020 1.75901 D5 -0.08802 -0.00025 0.00000 -0.01028 -0.01028 -0.09830 D6 -2.78462 0.00015 0.00000 -0.00184 -0.00185 -2.78647 D7 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D8 2.90058 -0.00009 0.00000 -0.00136 -0.00136 2.89922 D9 -2.90043 0.00009 0.00000 0.00120 0.00120 -2.89922 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 -1.26497 0.00010 0.00000 0.00718 0.00718 -1.25779 D12 0.98789 -0.00011 0.00000 -0.00162 -0.00163 0.98626 D13 3.01298 -0.00010 0.00000 0.00602 0.00600 3.01899 D14 0.85976 0.00023 0.00000 0.00951 0.00954 0.86930 D15 3.11262 0.00001 0.00000 0.00071 0.00073 3.11335 D16 -1.14547 0.00002 0.00000 0.00835 0.00836 -1.13711 D17 2.89815 0.00017 0.00000 0.00783 0.00784 2.90600 D18 -1.13217 -0.00004 0.00000 -0.00098 -0.00097 -1.13314 D19 0.89292 -0.00003 0.00000 0.00667 0.00666 0.89958 D20 -0.56761 -0.00029 0.00000 0.00043 0.00044 -0.56718 D21 -2.74909 -0.00025 0.00000 0.00056 0.00057 -2.74852 D22 1.53632 -0.00027 0.00000 0.00190 0.00190 1.53822 D23 1.21951 0.00022 0.00000 0.00335 0.00336 1.22287 D24 -0.96197 0.00025 0.00000 0.00347 0.00349 -0.95848 D25 -2.95974 0.00023 0.00000 0.00482 0.00483 -2.95491 D26 3.00370 0.00011 0.00000 0.00831 0.00831 3.01201 D27 0.82223 0.00014 0.00000 0.00843 0.00844 0.83066 D28 -1.17555 0.00013 0.00000 0.00977 0.00977 -1.16577 D29 1.14030 -0.00022 0.00000 -0.00132 -0.00133 1.13897 D30 -1.75896 -0.00012 0.00000 0.00001 0.00000 -1.75896 D31 2.98744 0.00015 0.00000 0.00876 0.00875 2.99619 D32 0.08818 0.00025 0.00000 0.01009 0.01008 0.09826 D33 -0.59934 -0.00025 0.00000 0.00055 0.00055 -0.59878 D34 2.78459 -0.00015 0.00000 0.00188 0.00188 2.78647 D35 -0.98833 0.00011 0.00000 0.00194 0.00194 -0.98639 D36 1.26456 -0.00010 0.00000 -0.00688 -0.00688 1.25768 D37 -3.01337 0.00010 0.00000 -0.00572 -0.00570 -3.01908 D38 -3.11305 -0.00001 0.00000 -0.00039 -0.00041 -3.11346 D39 -0.86016 -0.00023 0.00000 -0.00921 -0.00923 -0.86939 D40 1.14509 -0.00002 0.00000 -0.00805 -0.00805 1.13704 D41 1.13178 0.00004 0.00000 0.00126 0.00125 1.13303 D42 -2.89851 -0.00018 0.00000 -0.00756 -0.00757 -2.90608 D43 -0.89326 0.00003 0.00000 -0.00640 -0.00639 -0.89966 D44 2.74899 0.00025 0.00000 -0.00048 -0.00049 2.74850 D45 -1.53643 0.00027 0.00000 -0.00181 -0.00181 -1.53825 D46 0.56752 0.00029 0.00000 -0.00036 -0.00036 0.56716 D47 0.96161 -0.00025 0.00000 -0.00317 -0.00318 0.95843 D48 2.95938 -0.00023 0.00000 -0.00450 -0.00451 2.95486 D49 -1.21986 -0.00022 0.00000 -0.00305 -0.00306 -1.22292 D50 -0.82250 -0.00014 0.00000 -0.00814 -0.00815 -0.83064 D51 1.17527 -0.00013 0.00000 -0.00947 -0.00947 1.16579 D52 -3.00397 -0.00011 0.00000 -0.00802 -0.00802 -3.01199 D53 0.00022 0.00000 0.00000 -0.00017 -0.00016 0.00006 D54 -1.77232 -0.00001 0.00000 0.00498 0.00499 -1.76733 D55 1.98411 0.00049 0.00000 0.02136 0.02137 2.00548 D56 1.77240 0.00001 0.00000 -0.00495 -0.00496 1.76744 D57 -0.00015 0.00000 0.00000 0.00019 0.00019 0.00005 D58 -2.52690 0.00050 0.00000 0.01658 0.01657 -2.51033 D59 -1.98381 -0.00049 0.00000 -0.02165 -0.02166 -2.00547 D60 2.52683 -0.00050 0.00000 -0.01651 -0.01651 2.51032 D61 0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00005 D62 -1.92347 0.00006 0.00000 0.01599 0.01593 -1.90754 D63 2.69222 -0.00041 0.00000 0.00675 0.00672 2.69894 D64 0.07573 0.00013 0.00000 0.02383 0.02384 0.09957 D65 1.92335 -0.00006 0.00000 -0.01583 -0.01577 1.90758 D66 -0.07585 -0.00013 0.00000 -0.02363 -0.02364 -0.09949 D67 -2.69214 0.00041 0.00000 -0.00684 -0.00680 -2.69894 D68 -1.77442 -0.00016 0.00000 -0.00499 -0.00495 -1.77937 D69 2.48895 -0.00013 0.00000 -0.00462 -0.00460 2.48436 D70 0.41850 -0.00011 0.00000 -0.00621 -0.00619 0.41232 D71 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D72 2.16374 0.00000 0.00000 -0.00430 -0.00433 2.15941 D73 -2.08724 0.00000 0.00000 -0.00246 -0.00247 -2.08971 D74 -2.16355 0.00000 0.00000 0.00416 0.00419 -2.15936 D75 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D76 2.03230 0.00000 0.00000 0.00179 0.00180 2.03410 D77 2.08744 0.00000 0.00000 0.00228 0.00230 2.08974 D78 -2.03211 0.00000 0.00000 -0.00193 -0.00194 -2.03405 D79 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00002 D80 -0.45315 0.00014 0.00000 0.00687 0.00685 -0.44630 D81 1.25987 0.00019 0.00000 0.01612 0.01613 1.27600 D82 1.77472 0.00016 0.00000 0.00471 0.00467 1.77940 D83 -0.41818 0.00011 0.00000 0.00591 0.00589 -0.41229 D84 -2.48864 0.00013 0.00000 0.00433 0.00431 -2.48433 D85 0.45295 -0.00014 0.00000 -0.00669 -0.00667 0.44629 D86 -1.26030 -0.00019 0.00000 -0.01571 -0.01572 -1.27601 D87 0.12129 0.00025 0.00000 0.03795 0.03797 0.15926 D88 2.20422 0.00038 0.00000 0.03661 0.03656 2.24077 D89 -1.96238 0.00043 0.00000 0.03436 0.03432 -1.92806 D90 -0.12125 -0.00025 0.00000 -0.03802 -0.03804 -0.15929 D91 -2.20418 -0.00038 0.00000 -0.03668 -0.03663 -2.24080 D92 1.96241 -0.00043 0.00000 -0.03442 -0.03439 1.92802 D93 0.48291 0.00017 0.00000 -0.00290 -0.00303 0.47988 D94 1.57587 0.00002 0.00000 0.00367 0.00366 1.57953 D95 -1.57554 -0.00002 0.00000 -0.00399 -0.00399 -1.57953 D96 -0.48259 -0.00017 0.00000 0.00258 0.00271 -0.47988 D97 2.59527 0.00007 0.00000 -0.00344 -0.00351 2.59177 D98 -2.59496 -0.00007 0.00000 0.00312 0.00319 -2.59177 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043318 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-1.124887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119300 -0.702680 -0.656840 2 6 0 -1.177218 -1.364654 0.115242 3 6 0 -1.176125 1.365206 0.117673 4 6 0 -2.118731 0.705370 -0.655589 5 1 0 -2.684991 -1.241937 -1.414217 6 1 0 -2.683989 1.246433 -1.412002 7 6 0 0.739732 -0.693846 -1.001418 8 1 0 0.460381 -1.343860 -1.813798 9 6 0 0.740220 0.694987 -1.000219 10 1 0 0.461292 1.346614 -1.811449 11 1 0 -1.073703 2.445410 0.024161 12 1 0 -1.075692 -2.444776 0.019820 13 6 0 -0.726196 0.778128 1.439845 14 1 0 0.257365 1.182888 1.702373 15 1 0 -1.413038 1.140386 2.217431 16 6 0 -0.726828 -0.780296 1.438464 17 1 0 0.256399 -1.186307 1.700307 18 1 0 -1.413975 -1.143380 2.215394 19 8 0 1.821122 1.147594 -0.247099 20 8 0 1.820362 -1.148500 -0.249134 21 6 0 2.426962 -0.001176 0.339195 22 1 0 3.504545 -0.001347 0.127945 23 1 0 2.256767 -0.002078 1.424653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386304 0.000000 3 C 2.401167 2.729861 0.000000 4 C 1.408050 2.401172 1.386299 0.000000 5 H 1.088313 2.151205 3.379432 2.165218 0.000000 6 H 2.165221 3.379439 2.151201 1.088313 2.488371 7 C 2.879735 2.317674 3.026974 3.201283 3.492783 8 H 2.899037 2.530486 3.707799 3.491792 3.172288 9 C 3.201287 3.027035 2.317597 2.879667 3.956657 10 H 3.491731 3.707807 2.530414 2.898918 4.093591 11 H 3.386371 3.812558 1.089071 2.140534 4.273372 12 H 2.140534 1.089071 3.812561 3.386373 2.468426 13 C 2.920551 2.559201 1.515004 2.517001 4.007894 14 H 3.843148 3.326708 2.144623 3.381397 4.924466 15 H 3.486708 3.278724 2.125007 2.990232 4.525726 16 C 2.517003 1.515006 2.559206 2.920558 3.490746 17 H 3.381417 2.144643 3.326721 3.843167 4.284288 18 H 2.990222 2.125007 3.278721 3.486704 3.846982 19 O 4.372450 3.928450 3.027194 3.985583 5.232310 20 O 3.985714 3.027372 3.928384 4.372470 4.654498 21 C 4.706665 3.859967 3.859833 4.706605 5.544908 22 H 5.721485 4.876236 4.876090 5.721417 6.498283 23 H 4.896266 3.919621 3.919492 4.896211 5.832444 6 7 8 9 10 6 H 0.000000 7 C 3.956656 0.000000 8 H 4.093668 1.077273 0.000000 9 C 3.492688 1.388833 2.212943 0.000000 10 H 3.172127 2.212952 2.690476 1.077271 0.000000 11 H 2.468427 3.767663 4.482195 2.720965 2.633064 12 H 4.273377 2.721111 2.633190 3.767774 4.482243 13 C 3.490744 3.205530 4.061649 2.848018 3.507737 14 H 4.284266 3.326454 4.334643 2.788405 3.523540 15 H 3.846992 4.284836 5.092346 3.897201 4.448316 16 C 4.007900 2.848034 3.507745 3.205599 4.061688 17 H 4.924487 2.788450 3.523545 3.326589 4.334755 18 H 4.525720 3.897232 4.448347 4.284894 5.092363 19 O 4.654331 2.264796 3.242454 1.392979 2.082291 20 O 5.232317 1.392984 2.082279 2.264791 3.242451 21 C 5.544821 2.263577 3.210237 2.263575 3.210244 22 H 6.498181 3.065813 3.852227 3.065800 3.852225 23 H 5.832364 2.943767 3.938902 2.943777 3.938916 11 12 13 14 15 11 H 0.000000 12 H 4.890188 0.000000 13 C 2.214668 3.539170 0.000000 14 H 2.486383 4.215207 1.095511 0.000000 15 H 2.574621 4.218611 1.098918 1.748524 0.000000 16 C 3.539174 2.214667 1.558425 2.211871 2.183276 17 H 4.215212 2.486412 2.211863 2.369197 2.909972 18 H 4.218614 2.574609 2.183280 2.909999 2.283767 19 O 3.184010 4.622542 3.077517 2.499404 4.066171 20 O 4.622390 3.184305 3.612410 3.418583 4.666671 21 C 4.282486 4.282729 3.429454 2.822661 4.424538 22 H 5.192085 5.192361 4.497537 3.798081 5.463710 23 H 4.363899 4.364128 3.083346 2.340702 3.924436 16 17 18 19 20 16 C 0.000000 17 H 1.095509 0.000000 18 H 1.098919 1.748515 0.000000 19 O 3.612468 3.418749 4.666721 0.000000 20 O 3.077619 2.499547 4.066309 2.296095 0.000000 21 C 3.429550 2.822855 4.424653 1.424941 1.424937 22 H 4.497637 3.798277 5.463838 2.072351 2.072347 23 H 3.083448 2.340910 3.924563 2.075160 2.075162 21 22 23 21 C 0.000000 22 H 1.098095 0.000000 23 H 1.098721 1.799556 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110616 -0.703906 -0.723693 2 6 0 -1.194119 -1.364927 0.079377 3 6 0 -1.193964 1.364933 0.079583 4 6 0 -2.110531 0.704144 -0.723590 5 1 0 -2.651028 -1.243975 -1.498745 6 1 0 -2.650882 1.244396 -1.498558 7 6 0 0.758165 -0.694379 -0.974456 8 1 0 0.505774 -1.345152 -1.795010 9 6 0 0.758177 0.694455 -0.974391 10 1 0 0.505763 1.345324 -1.794860 11 1 0 -1.088873 2.445096 -0.011419 12 1 0 -1.089183 -2.445092 -0.011774 13 6 0 -0.787395 0.779090 1.416267 14 1 0 0.186912 1.184400 1.710532 15 1 0 -1.499450 1.141749 2.170640 16 6 0 -0.787492 -0.779335 1.416156 17 1 0 0.186758 -1.184797 1.710397 18 1 0 -1.499603 -1.142018 2.170465 19 8 0 1.813690 1.148046 -0.186648 20 8 0 1.813719 -1.148049 -0.186807 21 6 0 2.400365 -0.000038 0.420124 22 1 0 3.484288 -0.000014 0.244281 23 1 0 2.194710 -0.000112 1.499426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093592 1.0139457 0.9497344 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 650.6373280520 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\wl5015\Desktop\transition state\EXERCISE2\exo-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000187 0.002103 -0.000053 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) = -500.488665623 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000043015 -0.000066074 0.000006803 2 6 -0.000353532 0.000046401 -0.000024786 3 6 -0.000351140 -0.000044070 -0.000026310 4 6 0.000036857 0.000064299 0.000006943 5 1 -0.000016080 -0.000007627 0.000024841 6 1 -0.000015853 0.000007095 0.000024623 7 6 0.000285794 0.000245589 0.000049113 8 1 -0.000052301 -0.000006758 0.000046832 9 6 0.000279752 -0.000246159 0.000058390 10 1 -0.000050138 0.000006849 0.000045786 11 1 0.000033767 -0.000006034 0.000012633 12 1 0.000035892 0.000006189 0.000010909 13 6 0.000001179 -0.000013282 0.000014227 14 1 0.000007917 -0.000089596 0.000077598 15 1 -0.000023017 -0.000002935 -0.000048338 16 6 0.000000636 0.000014553 0.000013824 17 1 0.000009961 0.000088444 0.000075490 18 1 -0.000023917 0.000004069 -0.000048147 19 8 0.000164162 -0.000157221 0.000202797 20 8 0.000159803 0.000156046 0.000208030 21 6 0.000089091 0.000000281 -0.000594567 22 1 -0.000069278 -0.000000158 -0.000028467 23 1 -0.000192572 0.000000100 -0.000108223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594567 RMS 0.000132015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319807 RMS 0.000061517 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01499 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02509 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08226 0.08324 0.08866 0.09322 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15476 0.16218 Eigenvalues --- 0.16905 0.18873 0.22982 0.23904 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29809 0.30384 Eigenvalues --- 0.30981 0.32066 0.33282 0.33972 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40704 0.40971 0.43202 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56370 0.56316 -0.17293 0.17289 0.14694 D67 R13 D56 D54 D33 1 -0.14693 -0.13292 -0.11392 0.11383 0.10519 RFO step: Lambda0=2.382498542D-06 Lambda=-7.90524256D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186291 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61973 -0.00006 0.00000 0.00041 0.00041 2.62015 R2 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R3 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 4.37977 0.00023 0.00000 -0.00227 -0.00227 4.37750 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86295 -0.00004 0.00000 0.00026 0.00026 2.86320 R7 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R8 4.37962 0.00024 0.00000 -0.00250 -0.00250 4.37712 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R13 2.62451 -0.00016 0.00000 0.00067 0.00067 2.62519 R14 2.63236 -0.00001 0.00000 -0.00019 -0.00019 2.63217 R15 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R16 2.63235 -0.00001 0.00000 -0.00016 -0.00015 2.63219 R17 2.07022 0.00002 0.00000 0.00002 0.00002 2.07024 R18 2.07665 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R19 2.94500 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R20 4.42329 0.00003 0.00000 0.01197 0.01197 4.43525 R21 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R22 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R23 4.42368 0.00003 0.00000 0.01152 0.01152 4.43520 R24 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R25 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R26 2.07510 -0.00006 0.00000 -0.00016 -0.00016 2.07493 R27 2.07628 0.00007 0.00000 -0.00013 -0.00013 2.07615 A1 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06753 A2 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A3 2.09016 0.00002 0.00000 0.00030 0.00030 2.09045 A4 1.72696 0.00007 0.00000 0.00043 0.00043 1.72739 A5 2.08075 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A6 2.09934 0.00002 0.00000 -0.00031 -0.00031 2.09903 A7 1.73933 -0.00002 0.00000 0.00044 0.00044 1.73977 A8 1.63413 -0.00006 0.00000 0.00081 0.00081 1.63494 A9 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A10 1.72696 0.00007 0.00000 0.00049 0.00049 1.72745 A11 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A12 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09900 A13 1.73924 -0.00002 0.00000 0.00050 0.00049 1.73974 A14 1.63417 -0.00007 0.00000 0.00086 0.00086 1.63503 A15 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A16 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A17 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A18 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A19 1.54501 -0.00007 0.00000 -0.00037 -0.00037 1.54464 A20 1.86430 -0.00002 0.00000 -0.00009 -0.00009 1.86421 A21 1.86186 0.00011 0.00000 0.00297 0.00297 1.86483 A22 2.21947 0.00003 0.00000 -0.00098 -0.00098 2.21849 A23 1.99488 -0.00001 0.00000 -0.00013 -0.00013 1.99474 A24 1.90249 -0.00002 0.00000 -0.00024 -0.00024 1.90225 A25 1.86431 -0.00001 0.00000 -0.00001 -0.00001 1.86430 A26 1.54500 -0.00007 0.00000 -0.00028 -0.00028 1.54473 A27 1.86176 0.00011 0.00000 0.00305 0.00305 1.86481 A28 2.21949 0.00003 0.00000 -0.00105 -0.00105 2.21844 A29 1.90251 -0.00002 0.00000 -0.00028 -0.00028 1.90223 A30 1.99490 -0.00001 0.00000 -0.00018 -0.00018 1.99472 A31 1.90985 0.00000 0.00000 0.00062 0.00063 1.91048 A32 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A33 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A34 1.84396 0.00003 0.00000 0.00036 0.00037 1.84433 A35 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A36 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A37 2.15487 0.00002 0.00000 0.00097 0.00097 2.15583 A38 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A39 1.90988 0.00000 0.00000 0.00060 0.00060 1.91048 A40 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A41 1.94985 -0.00001 0.00000 -0.00081 -0.00081 1.94903 A42 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A43 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A44 2.15473 0.00002 0.00000 0.00115 0.00115 2.15587 A45 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A46 1.86547 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A47 1.87365 0.00017 0.00000 0.00067 0.00066 1.87432 A48 1.91580 -0.00001 0.00000 0.00038 0.00038 1.91617 A49 1.91908 -0.00013 0.00000 -0.00109 -0.00109 1.91800 A50 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A51 1.91909 -0.00013 0.00000 -0.00111 -0.00111 1.91798 A52 1.91991 0.00011 0.00000 0.00077 0.00077 1.92068 A53 1.06123 -0.00005 0.00000 -0.00404 -0.00404 1.05719 A54 1.82256 0.00011 0.00000 0.00106 0.00105 1.82362 A55 1.82257 0.00011 0.00000 0.00105 0.00105 1.82361 D1 -1.13890 0.00002 0.00000 0.00014 0.00014 -1.13876 D2 -2.99621 0.00000 0.00000 -0.00064 -0.00064 -2.99686 D3 0.59880 -0.00001 0.00000 0.00130 0.00130 0.60010 D4 1.75901 0.00003 0.00000 0.00096 0.00096 1.75998 D5 -0.09830 0.00001 0.00000 0.00018 0.00018 -0.09812 D6 -2.78647 0.00000 0.00000 0.00212 0.00212 -2.78436 D7 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D8 2.89922 0.00001 0.00000 0.00077 0.00077 2.90000 D9 -2.89922 -0.00001 0.00000 -0.00075 -0.00075 -2.89997 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.25779 0.00000 0.00000 0.00130 0.00130 -1.25649 D12 0.98626 0.00000 0.00000 0.00010 0.00010 0.98636 D13 3.01899 0.00002 0.00000 0.00122 0.00123 3.02021 D14 0.86930 0.00001 0.00000 0.00152 0.00152 0.87082 D15 3.11335 0.00001 0.00000 0.00032 0.00032 3.11367 D16 -1.13711 0.00003 0.00000 0.00145 0.00145 -1.13566 D17 2.90600 -0.00002 0.00000 0.00136 0.00136 2.90735 D18 -1.13314 -0.00002 0.00000 0.00016 0.00016 -1.13298 D19 0.89958 0.00000 0.00000 0.00128 0.00129 0.90087 D20 -0.56718 0.00000 0.00000 -0.00120 -0.00120 -0.56838 D21 -2.74852 0.00001 0.00000 -0.00048 -0.00048 -2.74900 D22 1.53822 -0.00002 0.00000 -0.00111 -0.00111 1.53711 D23 1.22287 0.00005 0.00000 -0.00026 -0.00026 1.22261 D24 -0.95848 0.00006 0.00000 0.00046 0.00046 -0.95801 D25 -2.95491 0.00003 0.00000 -0.00017 -0.00017 -2.95508 D26 3.01201 -0.00001 0.00000 0.00058 0.00058 3.01259 D27 0.83066 0.00001 0.00000 0.00130 0.00130 0.83197 D28 -1.16577 -0.00002 0.00000 0.00067 0.00067 -1.16511 D29 1.13897 -0.00002 0.00000 -0.00017 -0.00017 1.13880 D30 -1.75896 -0.00003 0.00000 -0.00094 -0.00094 -1.75989 D31 2.99619 0.00000 0.00000 0.00071 0.00071 2.99690 D32 0.09826 -0.00001 0.00000 -0.00006 -0.00006 0.09821 D33 -0.59878 0.00001 0.00000 -0.00141 -0.00141 -0.60019 D34 2.78647 0.00000 0.00000 -0.00217 -0.00217 2.78430 D35 -0.98639 0.00000 0.00000 0.00000 0.00000 -0.98639 D36 1.25768 0.00000 0.00000 -0.00122 -0.00122 1.25646 D37 -3.01908 -0.00002 0.00000 -0.00116 -0.00116 -3.02024 D38 -3.11346 -0.00001 0.00000 -0.00024 -0.00024 -3.11370 D39 -0.86939 -0.00001 0.00000 -0.00146 -0.00146 -0.87085 D40 1.13704 -0.00003 0.00000 -0.00140 -0.00140 1.13564 D41 1.13303 0.00002 0.00000 -0.00008 -0.00008 1.13295 D42 -2.90608 0.00002 0.00000 -0.00130 -0.00130 -2.90738 D43 -0.89966 0.00000 0.00000 -0.00124 -0.00124 -0.90090 D44 2.74850 -0.00001 0.00000 0.00067 0.00067 2.74917 D45 -1.53825 0.00002 0.00000 0.00130 0.00130 -1.53694 D46 0.56716 0.00000 0.00000 0.00139 0.00139 0.56854 D47 0.95843 -0.00006 0.00000 -0.00037 -0.00037 0.95805 D48 2.95486 -0.00003 0.00000 0.00027 0.00026 2.95513 D49 -1.22292 -0.00005 0.00000 0.00035 0.00035 -1.22257 D50 -0.83064 -0.00001 0.00000 -0.00129 -0.00129 -0.83193 D51 1.16579 0.00002 0.00000 -0.00065 -0.00065 1.16514 D52 -3.01199 0.00001 0.00000 -0.00057 -0.00057 -3.01256 D53 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D54 -1.76733 0.00010 0.00000 0.00081 0.00081 -1.76653 D55 2.00548 0.00011 0.00000 0.00337 0.00337 2.00885 D56 1.76744 -0.00010 0.00000 -0.00107 -0.00107 1.76637 D57 0.00005 0.00000 0.00000 -0.00021 -0.00021 -0.00016 D58 -2.51033 0.00001 0.00000 0.00236 0.00236 -2.50797 D59 -2.00547 -0.00011 0.00000 -0.00335 -0.00335 -2.00882 D60 2.51032 -0.00001 0.00000 -0.00249 -0.00249 2.50783 D61 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D62 -1.90754 -0.00008 0.00000 -0.00184 -0.00184 -1.90938 D63 2.69894 -0.00004 0.00000 -0.00281 -0.00281 2.69613 D64 0.09957 -0.00005 0.00000 -0.00052 -0.00052 0.09905 D65 1.90758 0.00008 0.00000 0.00185 0.00185 1.90943 D66 -0.09949 0.00005 0.00000 0.00041 0.00041 -0.09908 D67 -2.69894 0.00004 0.00000 0.00295 0.00295 -2.69599 D68 -1.77937 0.00005 0.00000 0.00543 0.00543 -1.77394 D69 2.48436 0.00004 0.00000 0.00519 0.00519 2.48954 D70 0.41232 0.00004 0.00000 0.00509 0.00509 0.41740 D71 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D72 2.15941 -0.00001 0.00000 -0.00006 -0.00006 2.15935 D73 -2.08971 0.00001 0.00000 0.00007 0.00007 -2.08964 D74 -2.15936 0.00001 0.00000 -0.00017 -0.00017 -2.15954 D75 0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00009 D76 2.03410 0.00002 0.00000 0.00000 0.00000 2.03410 D77 2.08974 -0.00001 0.00000 -0.00030 -0.00030 2.08944 D78 -2.03405 -0.00002 0.00000 -0.00025 -0.00025 -2.03430 D79 0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00011 D80 -0.44630 -0.00004 0.00000 -0.00511 -0.00511 -0.45142 D81 1.27600 0.00002 0.00000 -0.00516 -0.00516 1.27084 D82 1.77940 -0.00005 0.00000 -0.00533 -0.00533 1.77407 D83 -0.41229 -0.00004 0.00000 -0.00498 -0.00498 -0.41727 D84 -2.48433 -0.00004 0.00000 -0.00508 -0.00507 -2.48940 D85 0.44629 0.00004 0.00000 0.00507 0.00507 0.45136 D86 -1.27601 -0.00002 0.00000 0.00511 0.00511 -1.27090 D87 0.15926 -0.00006 0.00000 -0.00063 -0.00063 0.15863 D88 2.24077 0.00002 0.00000 0.00041 0.00041 2.24118 D89 -1.92806 0.00007 0.00000 0.00091 0.00091 -1.92714 D90 -0.15929 0.00006 0.00000 0.00068 0.00068 -0.15861 D91 -2.24080 -0.00002 0.00000 -0.00037 -0.00037 -2.24118 D92 1.92802 -0.00007 0.00000 -0.00086 -0.00086 1.92716 D93 0.47988 0.00003 0.00000 0.00167 0.00167 0.48154 D94 1.57953 0.00001 0.00000 -0.00222 -0.00222 1.57731 D95 -1.57953 -0.00001 0.00000 0.00218 0.00217 -1.57736 D96 -0.47988 -0.00003 0.00000 -0.00172 -0.00171 -0.48159 D97 2.59177 0.00001 0.00000 0.00193 0.00193 2.59370 D98 -2.59177 -0.00001 0.00000 -0.00196 -0.00196 -2.59373 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009825 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-2.761291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119058 -0.702554 -0.657595 2 6 0 -1.177080 -1.364362 0.115150 3 6 0 -1.175954 1.364914 0.117526 4 6 0 -2.118498 0.705234 -0.656363 5 1 0 -2.684881 -1.242099 -1.414653 6 1 0 -2.683886 1.246557 -1.412474 7 6 0 0.739865 -0.694003 -0.999294 8 1 0 0.460187 -1.343146 -1.812271 9 6 0 0.740326 0.695186 -0.998027 10 1 0 0.461197 1.345957 -1.809894 11 1 0 -1.073805 2.445206 0.024652 12 1 0 -1.075768 -2.444564 0.020347 13 6 0 -0.728325 0.778030 1.440729 14 1 0 0.255058 1.181991 1.705192 15 1 0 -1.416649 1.140524 2.216837 16 6 0 -0.728899 -0.780162 1.439346 17 1 0 0.254214 -1.185316 1.702999 18 1 0 -1.417407 -1.143526 2.214884 19 8 0 1.823149 1.147384 -0.247577 20 8 0 1.822353 -1.148320 -0.249667 21 6 0 2.430297 -0.001210 0.336265 22 1 0 3.507344 -0.001393 0.122746 23 1 0 2.261579 -0.002147 1.421882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386523 0.000000 3 C 2.400976 2.729278 0.000000 4 C 1.407789 2.400985 1.386532 0.000000 5 H 1.088302 2.151444 3.379490 2.165156 0.000000 6 H 2.165158 3.379497 2.151458 1.088301 2.488657 7 C 2.879283 2.316472 3.026019 3.200892 3.493110 8 H 2.897609 2.529040 3.706031 3.490215 3.171713 9 C 3.200882 3.026111 2.316273 2.879185 3.957107 10 H 3.490259 3.706154 2.528947 2.897583 4.092928 11 H 3.386208 3.812042 1.089077 2.140716 4.273567 12 H 2.140714 1.089077 3.812035 3.386215 2.468683 13 C 2.920485 2.558982 1.515147 2.517076 4.007773 14 H 3.843267 3.326134 2.145213 3.382012 4.924722 15 H 3.486069 3.278557 2.124945 2.989539 4.524713 16 C 2.517087 1.515141 2.558988 2.920511 3.490640 17 H 3.381994 2.145210 3.326076 3.843245 4.285004 18 H 2.989633 2.124950 3.278641 3.486187 3.845744 19 O 4.373943 3.929607 3.029065 3.987378 5.233931 20 O 3.987459 3.029251 3.929507 4.373943 4.656302 21 C 4.709169 3.862673 3.862536 4.709130 5.547123 22 H 5.723369 4.878685 4.878535 5.723323 6.499738 23 H 4.899467 3.922697 3.922606 4.899445 5.835313 6 7 8 9 10 6 H 0.000000 7 C 3.957090 0.000000 8 H 4.092871 1.077282 0.000000 9 C 3.492994 1.389190 2.212752 0.000000 10 H 3.171651 2.212728 2.689104 1.077286 0.000000 11 H 2.468694 3.767293 4.480962 2.720204 2.632516 12 H 4.273570 2.720415 2.632636 3.767402 4.481082 13 C 3.490631 3.205648 4.061276 2.848040 3.507714 14 H 4.285021 3.326956 4.334852 2.789239 3.524942 15 H 3.845651 4.284803 5.091644 3.896949 4.447816 16 C 4.007798 2.848097 3.507690 3.205630 4.061315 17 H 4.924695 2.789200 3.524835 3.326881 4.334814 18 H 4.524842 3.897029 4.447830 4.284795 5.091711 19 O 4.656199 2.264794 3.241708 1.392898 2.082110 20 O 5.233904 1.392884 2.082111 2.264805 3.241678 21 C 5.547061 2.263016 3.209102 2.263030 3.209083 22 H 6.499662 3.065554 3.850942 3.065574 3.850904 23 H 5.835278 2.942172 3.937390 2.942184 3.937403 11 12 13 14 15 11 H 0.000000 12 H 4.889772 0.000000 13 C 2.214522 3.538830 0.000000 14 H 2.487128 4.214463 1.095522 0.000000 15 H 2.573987 4.218249 1.098878 1.748743 0.000000 16 C 3.538830 2.214523 1.558193 2.211083 2.183238 17 H 4.214401 2.487142 2.211085 2.367308 2.909527 18 H 4.218314 2.573987 2.183238 2.909459 2.284051 19 O 3.186031 4.623591 3.081691 2.504678 4.070586 20 O 4.623463 3.186262 3.615830 3.421730 4.670501 21 C 4.284948 4.285123 3.435688 2.829415 4.431602 22 H 5.194458 5.194660 4.503940 3.805509 5.471279 23 H 4.366529 4.366645 3.090075 2.347035 3.932812 16 17 18 19 20 16 C 0.000000 17 H 1.095524 0.000000 18 H 1.098880 1.748740 0.000000 19 O 3.615811 3.421665 4.670459 0.000000 20 O 3.081751 2.504662 4.070637 2.295705 0.000000 21 C 3.435705 2.829383 4.431583 1.424348 1.424350 22 H 4.503961 3.805486 5.471260 2.072038 2.072035 23 H 3.090076 2.347004 3.932752 2.073822 2.073815 21 22 23 21 C 0.000000 22 H 1.098007 0.000000 23 H 1.098650 1.799913 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110229 -0.703811 -0.725796 2 6 0 -1.194370 -1.364644 0.078534 3 6 0 -1.194202 1.364634 0.078640 4 6 0 -2.110164 0.703979 -0.725735 5 1 0 -2.650281 -1.244184 -1.500872 6 1 0 -2.650161 1.244473 -1.500764 7 6 0 0.758507 -0.694544 -0.971838 8 1 0 0.506344 -1.344462 -1.793153 9 6 0 0.758478 0.694646 -0.971730 10 1 0 0.506408 1.344642 -1.793016 11 1 0 -1.089357 2.444883 -0.011684 12 1 0 -1.089601 -2.444889 -0.011920 13 6 0 -0.790823 0.779010 1.416549 14 1 0 0.183050 1.183535 1.713363 15 1 0 -1.504798 1.141910 2.168931 16 6 0 -0.790849 -0.779183 1.416465 17 1 0 0.183041 -1.183773 1.713144 18 1 0 -1.504755 -1.142141 2.168884 19 8 0 1.815490 1.147848 -0.185920 20 8 0 1.815504 -1.147857 -0.186095 21 6 0 2.403172 -0.000045 0.418842 22 1 0 3.486748 -0.000030 0.241411 23 1 0 2.198294 -0.000137 1.498220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100709 1.0129531 0.9488484 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 650.5598196094 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\wl5015\Desktop\transition state\EXERCISE2\exo-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000344 -0.000003 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) = -500.488668692 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032042 -0.000052981 0.000004480 2 6 -0.000101933 0.000010189 0.000022680 3 6 -0.000105783 -0.000010256 0.000023343 4 6 0.000033928 0.000052635 0.000005863 5 1 -0.000004752 -0.000004344 0.000008018 6 1 -0.000004668 0.000004439 0.000007861 7 6 0.000051678 0.000130414 -0.000034117 8 1 -0.000022858 -0.000017878 0.000031325 9 6 0.000055958 -0.000131175 -0.000034910 10 1 -0.000023644 0.000017880 0.000032352 11 1 0.000028586 -0.000005861 -0.000014171 12 1 0.000027974 0.000005815 -0.000014113 13 6 0.000006008 0.000002352 -0.000036909 14 1 -0.000002339 -0.000009983 0.000047112 15 1 -0.000012070 0.000000460 -0.000006294 16 6 0.000006704 -0.000002465 -0.000035115 17 1 -0.000003469 0.000009856 0.000046523 18 1 -0.000012051 -0.000000172 -0.000006344 19 8 -0.000011248 0.000069969 -0.000020517 20 8 -0.000013276 -0.000070158 -0.000020845 21 6 0.000095191 0.000000459 -0.000002183 22 1 -0.000002972 0.000000215 -0.000014813 23 1 -0.000017006 0.000000589 0.000010776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131175 RMS 0.000039456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049787 RMS 0.000012889 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00053 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04104 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06161 0.06462 Eigenvalues --- 0.08225 0.08320 0.08874 0.09330 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16191 Eigenvalues --- 0.16905 0.18890 0.23025 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32064 0.33287 0.33983 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40978 0.43196 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56690 0.56659 -0.16942 0.16883 0.14613 D67 R13 D56 D54 D3 1 -0.14562 -0.13201 -0.11831 0.11736 -0.10479 RFO step: Lambda0=2.253556183D-07 Lambda=-9.68112576D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114075 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62015 -0.00004 0.00000 0.00022 0.00022 2.62037 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 4.37750 0.00004 0.00000 -0.00248 -0.00248 4.37502 R5 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R6 2.86320 -0.00001 0.00000 -0.00002 -0.00002 2.86318 R7 2.62017 -0.00004 0.00000 0.00013 0.00013 2.62030 R8 4.37712 0.00004 0.00000 -0.00085 -0.00085 4.37627 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 2.86321 -0.00001 0.00000 -0.00009 -0.00009 2.86312 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63217 0.00002 0.00000 0.00013 0.00013 2.63230 R15 2.03578 -0.00001 0.00000 -0.00004 -0.00004 2.03573 R16 2.63219 0.00002 0.00000 -0.00003 -0.00003 2.63216 R17 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R18 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R19 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R20 4.43525 0.00001 0.00000 0.00829 0.00829 4.44354 R21 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R22 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R23 4.43520 0.00001 0.00000 0.00833 0.00833 4.44352 R24 2.69163 0.00003 0.00000 0.00035 0.00035 2.69198 R25 2.69163 0.00004 0.00000 0.00031 0.00031 2.69194 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 2.06753 0.00000 0.00000 -0.00017 -0.00017 2.06736 A2 2.09934 0.00000 0.00000 0.00007 0.00007 2.09941 A3 2.09045 0.00001 0.00000 0.00009 0.00009 2.09055 A4 1.72739 0.00000 0.00000 0.00011 0.00011 1.72750 A5 2.08072 0.00000 0.00000 0.00012 0.00012 2.08083 A6 2.09903 0.00000 0.00000 -0.00042 -0.00042 2.09861 A7 1.73977 -0.00001 0.00000 -0.00050 -0.00050 1.73927 A8 1.63494 0.00000 0.00000 0.00109 0.00109 1.63603 A9 2.01639 0.00000 0.00000 -0.00001 -0.00001 2.01638 A10 1.72745 0.00000 0.00000 -0.00021 -0.00021 1.72724 A11 2.08071 0.00000 0.00000 0.00017 0.00017 2.08088 A12 2.09900 0.00000 0.00000 -0.00025 -0.00025 2.09875 A13 1.73974 -0.00001 0.00000 -0.00048 -0.00048 1.73925 A14 1.63503 0.00000 0.00000 0.00072 0.00072 1.63575 A15 2.01638 0.00000 0.00000 0.00007 0.00007 2.01645 A16 2.06751 0.00000 0.00000 -0.00006 -0.00006 2.06745 A17 2.09046 0.00000 0.00000 0.00008 0.00008 2.09053 A18 2.09935 0.00000 0.00000 0.00002 0.00002 2.09937 A19 1.54464 -0.00002 0.00000 -0.00025 -0.00025 1.54439 A20 1.86421 0.00000 0.00000 0.00024 0.00024 1.86445 A21 1.86483 0.00000 0.00000 0.00076 0.00076 1.86559 A22 2.21849 0.00001 0.00000 -0.00015 -0.00015 2.21834 A23 1.99474 -0.00002 0.00000 -0.00029 -0.00029 1.99446 A24 1.90225 0.00002 0.00000 0.00001 0.00001 1.90226 A25 1.86430 0.00000 0.00000 -0.00012 -0.00012 1.86417 A26 1.54473 -0.00002 0.00000 -0.00077 -0.00077 1.54396 A27 1.86481 0.00000 0.00000 0.00071 0.00071 1.86552 A28 2.21844 0.00001 0.00000 0.00012 0.00012 2.21856 A29 1.90223 0.00002 0.00000 0.00017 0.00017 1.90240 A30 1.99472 -0.00002 0.00000 -0.00013 -0.00013 1.99459 A31 1.91048 0.00001 0.00000 0.00062 0.00063 1.91110 A32 1.87965 -0.00001 0.00000 -0.00022 -0.00022 1.87943 A33 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A34 1.84433 0.00000 0.00000 -0.00010 -0.00009 1.84423 A35 1.94903 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A36 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A37 2.15583 0.00001 0.00000 0.00005 0.00004 2.15588 A38 1.96759 0.00000 0.00000 -0.00005 -0.00005 1.96754 A39 1.91048 0.00001 0.00000 0.00062 0.00063 1.91110 A40 1.87966 -0.00001 0.00000 -0.00028 -0.00028 1.87938 A41 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A42 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A43 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A44 2.15587 0.00001 0.00000 -0.00005 -0.00005 2.15582 A45 1.86546 -0.00002 0.00000 -0.00001 -0.00001 1.86545 A46 1.86546 -0.00001 0.00000 0.00002 0.00002 1.86547 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91617 0.00000 0.00000 -0.00004 -0.00004 1.91613 A49 1.91800 -0.00001 0.00000 -0.00012 -0.00012 1.91788 A50 1.91617 0.00000 0.00000 0.00000 0.00000 1.91616 A51 1.91798 -0.00001 0.00000 -0.00006 -0.00006 1.91792 A52 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05719 -0.00001 0.00000 -0.00234 -0.00233 1.05486 A54 1.82362 0.00001 0.00000 -0.00012 -0.00013 1.82349 A55 1.82361 0.00001 0.00000 -0.00005 -0.00005 1.82356 D1 -1.13876 0.00000 0.00000 -0.00006 -0.00006 -1.13882 D2 -2.99686 0.00001 0.00000 0.00043 0.00043 -2.99643 D3 0.60010 0.00000 0.00000 0.00119 0.00119 0.60129 D4 1.75998 0.00000 0.00000 -0.00010 -0.00010 1.75987 D5 -0.09812 0.00001 0.00000 0.00038 0.00039 -0.09774 D6 -2.78436 0.00000 0.00000 0.00115 0.00115 -2.78321 D7 0.00003 0.00000 0.00000 -0.00020 -0.00020 -0.00017 D8 2.90000 0.00000 0.00000 -0.00004 -0.00004 2.89995 D9 -2.89997 0.00000 0.00000 -0.00016 -0.00016 -2.90013 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25649 0.00000 0.00000 0.00038 0.00038 -1.25611 D12 0.98636 0.00000 0.00000 0.00018 0.00018 0.98654 D13 3.02021 0.00002 0.00000 0.00067 0.00067 3.02089 D14 0.87082 -0.00001 0.00000 0.00039 0.00039 0.87121 D15 3.11367 0.00000 0.00000 0.00019 0.00019 3.11386 D16 -1.13566 0.00002 0.00000 0.00068 0.00068 -1.13498 D17 2.90735 -0.00001 0.00000 0.00054 0.00054 2.90790 D18 -1.13298 0.00000 0.00000 0.00034 0.00034 -1.13264 D19 0.90087 0.00002 0.00000 0.00084 0.00084 0.90171 D20 -0.56838 0.00000 0.00000 -0.00126 -0.00126 -0.56963 D21 -2.74900 0.00000 0.00000 -0.00151 -0.00151 -2.75051 D22 1.53711 0.00000 0.00000 -0.00161 -0.00161 1.53550 D23 1.22261 0.00000 0.00000 -0.00054 -0.00054 1.22207 D24 -0.95801 0.00000 0.00000 -0.00080 -0.00079 -0.95881 D25 -2.95508 0.00000 0.00000 -0.00090 -0.00090 -2.95599 D26 3.01259 -0.00001 0.00000 -0.00056 -0.00056 3.01203 D27 0.83197 -0.00001 0.00000 -0.00081 -0.00081 0.83116 D28 -1.16511 -0.00001 0.00000 -0.00091 -0.00091 -1.16602 D29 1.13880 0.00000 0.00000 -0.00004 -0.00004 1.13876 D30 -1.75989 0.00000 0.00000 -0.00021 -0.00021 -1.76010 D31 2.99690 -0.00001 0.00000 -0.00069 -0.00069 2.99621 D32 0.09821 -0.00001 0.00000 -0.00086 -0.00086 0.09734 D33 -0.60019 0.00000 0.00000 -0.00070 -0.00070 -0.60089 D34 2.78430 0.00000 0.00000 -0.00087 -0.00087 2.78343 D35 -0.98639 0.00000 0.00000 -0.00008 -0.00008 -0.98647 D36 1.25646 0.00000 0.00000 -0.00026 -0.00026 1.25620 D37 -3.02024 -0.00002 0.00000 -0.00057 -0.00057 -3.02080 D38 -3.11370 0.00000 0.00000 -0.00006 -0.00006 -3.11376 D39 -0.87085 0.00001 0.00000 -0.00024 -0.00024 -0.87109 D40 1.13564 -0.00002 0.00000 -0.00054 -0.00054 1.13509 D41 1.13295 0.00000 0.00000 -0.00021 -0.00021 1.13274 D42 -2.90738 0.00001 0.00000 -0.00039 -0.00040 -2.90778 D43 -0.90090 -0.00002 0.00000 -0.00070 -0.00070 -0.90160 D44 2.74917 0.00000 0.00000 0.00080 0.00080 2.74997 D45 -1.53694 0.00000 0.00000 0.00089 0.00089 -1.53605 D46 0.56854 0.00000 0.00000 0.00056 0.00056 0.56910 D47 0.95805 0.00000 0.00000 0.00066 0.00066 0.95871 D48 2.95513 0.00000 0.00000 0.00075 0.00075 2.95588 D49 -1.22257 0.00000 0.00000 0.00041 0.00041 -1.22216 D50 -0.83193 0.00001 0.00000 0.00082 0.00082 -0.83111 D51 1.16514 0.00001 0.00000 0.00091 0.00091 1.16606 D52 -3.01256 0.00001 0.00000 0.00058 0.00058 -3.01198 D53 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D54 -1.76653 0.00002 0.00000 0.00105 0.00105 -1.76548 D55 2.00885 0.00001 0.00000 0.00082 0.00082 2.00967 D56 1.76637 -0.00002 0.00000 -0.00024 -0.00024 1.76614 D57 -0.00016 0.00000 0.00000 0.00084 0.00084 0.00068 D58 -2.50797 -0.00001 0.00000 0.00062 0.00062 -2.50736 D59 -2.00882 -0.00001 0.00000 -0.00104 -0.00104 -2.00987 D60 2.50783 0.00001 0.00000 0.00003 0.00003 2.50786 D61 0.00002 0.00000 0.00000 -0.00019 -0.00019 -0.00018 D62 -1.90938 -0.00001 0.00000 -0.00111 -0.00111 -1.91049 D63 2.69613 0.00002 0.00000 -0.00109 -0.00108 2.69504 D64 0.09905 0.00000 0.00000 -0.00043 -0.00043 0.09862 D65 1.90943 0.00001 0.00000 0.00105 0.00105 1.91048 D66 -0.09908 0.00000 0.00000 0.00074 0.00074 -0.09834 D67 -2.69599 -0.00002 0.00000 0.00046 0.00046 -2.69553 D68 -1.77394 0.00001 0.00000 0.00299 0.00299 -1.77095 D69 2.48954 0.00001 0.00000 0.00299 0.00299 2.49254 D70 0.41740 0.00001 0.00000 0.00326 0.00326 0.42067 D71 -0.00009 0.00000 0.00000 0.00038 0.00038 0.00029 D72 2.15935 0.00001 0.00000 0.00106 0.00106 2.16041 D73 -2.08964 0.00001 0.00000 0.00084 0.00084 -2.08880 D74 -2.15954 -0.00001 0.00000 -0.00029 -0.00029 -2.15983 D75 -0.00009 0.00000 0.00000 0.00039 0.00039 0.00029 D76 2.03410 0.00000 0.00000 0.00017 0.00017 2.03427 D77 2.08944 -0.00001 0.00000 -0.00002 -0.00002 2.08942 D78 -2.03430 0.00000 0.00000 0.00066 0.00066 -2.03365 D79 -0.00011 0.00000 0.00000 0.00044 0.00044 0.00033 D80 -0.45142 -0.00001 0.00000 -0.00346 -0.00346 -0.45487 D81 1.27084 -0.00001 0.00000 -0.00386 -0.00385 1.26698 D82 1.77407 -0.00001 0.00000 -0.00356 -0.00356 1.77051 D83 -0.41727 -0.00001 0.00000 -0.00386 -0.00386 -0.42113 D84 -2.48940 -0.00001 0.00000 -0.00362 -0.00362 -2.49302 D85 0.45136 0.00001 0.00000 0.00372 0.00372 0.45508 D86 -1.27090 0.00001 0.00000 0.00425 0.00425 -1.26665 D87 0.15863 0.00000 0.00000 -0.00100 -0.00100 0.15762 D88 2.24118 0.00000 0.00000 -0.00103 -0.00103 2.24015 D89 -1.92714 0.00002 0.00000 -0.00086 -0.00086 -1.92800 D90 -0.15861 0.00000 0.00000 0.00088 0.00088 -0.15773 D91 -2.24118 0.00000 0.00000 0.00094 0.00094 -2.24023 D92 1.92716 -0.00002 0.00000 0.00071 0.00071 1.92787 D93 0.48154 -0.00001 0.00000 0.00120 0.00120 0.48274 D94 1.57731 -0.00001 0.00000 -0.00127 -0.00127 1.57604 D95 -1.57736 0.00001 0.00000 0.00131 0.00131 -1.57605 D96 -0.48159 0.00001 0.00000 -0.00116 -0.00116 -0.48275 D97 2.59370 0.00000 0.00000 0.00121 0.00121 2.59491 D98 -2.59373 0.00000 0.00000 -0.00126 -0.00125 -2.59498 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006264 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-3.713744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118559 -0.702560 -0.657861 2 6 0 -1.176405 -1.364167 0.115052 3 6 0 -1.175765 1.364885 0.117670 4 6 0 -2.118121 0.705196 -0.656564 5 1 0 -2.684222 -1.242204 -1.414961 6 1 0 -2.683449 1.246577 -1.412678 7 6 0 0.739508 -0.694086 -0.998608 8 1 0 0.459576 -1.343123 -1.811578 9 6 0 0.740208 0.695130 -0.997463 10 1 0 0.460426 1.345963 -1.809025 11 1 0 -1.073054 2.445093 0.024567 12 1 0 -1.074482 -2.444293 0.020120 13 6 0 -0.729387 0.778090 1.441279 14 1 0 0.253644 1.181912 1.707354 15 1 0 -1.418788 1.140457 2.216512 16 6 0 -0.729965 -0.780067 1.439867 17 1 0 0.252682 -1.185089 1.705496 18 1 0 -1.419889 -1.143331 2.214206 19 8 0 1.823597 1.147429 -0.247922 20 8 0 1.822679 -1.148554 -0.249931 21 6 0 2.431812 -0.001331 0.334938 22 1 0 3.508457 -0.001554 0.119432 23 1 0 2.264859 -0.002191 1.420838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386641 0.000000 3 C 2.400966 2.729052 0.000000 4 C 1.407756 2.400933 1.386601 0.000000 5 H 1.088297 2.151587 3.379543 2.165180 0.000000 6 H 2.165174 3.379515 2.151528 1.088301 2.488782 7 C 2.878321 2.315160 3.025510 3.200160 3.492235 8 H 2.896233 2.527603 3.705353 3.489153 3.170324 9 C 3.200221 3.025193 2.315824 2.878603 3.956550 10 H 3.488952 3.704874 2.527772 2.896144 4.091785 11 H 3.386223 3.811736 1.089068 2.140875 4.273671 12 H 2.140886 1.089070 3.811772 3.386202 2.468954 13 C 2.920363 2.558900 1.515098 2.516911 4.007628 14 H 3.843543 3.326105 2.145643 3.382400 4.925062 15 H 3.485457 3.278417 2.124750 2.988826 4.523935 16 C 2.516876 1.515128 2.558859 2.920274 3.490377 17 H 3.382466 2.145663 3.326262 3.843593 4.285548 18 H 2.988510 2.124736 3.278141 3.485096 3.844368 19 O 4.373912 3.929360 3.029375 3.987442 5.233809 20 O 3.987315 3.028895 3.929780 4.373973 4.655988 21 C 4.709910 3.863276 3.863724 4.710005 5.547587 22 H 5.723540 4.879002 4.879456 5.723639 6.499449 23 H 4.901619 3.924583 3.924925 4.901684 5.837190 6 7 8 9 10 6 H 0.000000 7 C 3.956547 0.000000 8 H 4.091976 1.077279 0.000000 9 C 3.492552 1.389217 2.212694 0.000000 10 H 3.170318 2.212796 2.689088 1.077263 0.000000 11 H 2.468904 3.766525 4.480063 2.719344 2.630913 12 H 4.273664 2.718748 2.630784 3.766239 4.479705 13 C 3.490403 3.205933 4.061312 2.848518 3.507508 14 H 4.285475 3.328312 4.336022 2.791009 3.526272 15 H 3.844691 4.284949 5.091358 3.897334 4.447317 16 C 4.007543 2.848316 3.507696 3.205962 4.061076 17 H 4.925127 2.791104 3.526697 3.328497 4.336040 18 H 4.523553 3.897049 4.447386 4.284948 5.091028 19 O 4.656173 2.264941 3.241670 1.392881 2.081993 20 O 5.233911 1.392953 2.081982 2.264889 3.241779 21 C 5.547732 2.263217 3.208996 2.263156 3.209073 22 H 6.499607 3.065402 3.850231 3.065294 3.850356 23 H 5.837293 2.942641 3.937723 2.942618 3.937705 11 12 13 14 15 11 H 0.000000 12 H 4.889388 0.000000 13 C 2.214516 3.538720 0.000000 14 H 2.487474 4.214266 1.095543 0.000000 15 H 2.574147 4.218189 1.098895 1.748710 0.000000 16 C 3.538707 2.214502 1.558158 2.210972 2.183132 17 H 4.214418 2.487459 2.210960 2.367001 2.909143 18 H 4.218010 2.574067 2.183133 2.909358 2.283789 19 O 3.185713 4.622897 3.083429 2.507797 4.072658 20 O 4.623302 3.185186 3.617346 3.424019 4.672261 21 C 4.285488 4.285006 3.438701 2.833373 4.435214 22 H 5.194740 5.194244 4.507155 3.809973 5.475370 23 H 4.368116 4.367731 3.094312 2.351420 3.938019 16 17 18 19 20 16 C 0.000000 17 H 1.095535 0.000000 18 H 1.098889 1.748721 0.000000 19 O 3.617258 3.424070 4.672243 0.000000 20 O 3.083374 2.507971 4.072622 2.295984 0.000000 21 C 3.438624 2.833429 4.435247 1.424535 1.424513 22 H 4.507089 3.810043 5.475430 2.072164 2.072169 23 H 3.094257 2.351411 3.938147 2.073909 2.073919 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109480 -0.704216 -0.726642 2 6 0 -1.193709 -1.364514 0.078432 3 6 0 -1.194276 1.364539 0.077902 4 6 0 -2.109662 0.703540 -0.726965 5 1 0 -2.649016 -1.244981 -1.501796 6 1 0 -2.649340 1.243801 -1.502377 7 6 0 0.758465 -0.694851 -0.970633 8 1 0 0.506429 -1.344945 -1.791843 9 6 0 0.758557 0.694366 -0.971077 10 1 0 0.506091 1.344143 -1.792384 11 1 0 -1.088919 2.444686 -0.012931 12 1 0 -1.088195 -2.444702 -0.011749 13 6 0 -0.792636 0.779462 1.416519 14 1 0 0.180677 1.184029 1.715188 15 1 0 -1.507987 1.142408 2.167593 16 6 0 -0.792529 -0.778696 1.416896 17 1 0 0.180748 -1.182972 1.716046 18 1 0 -1.508075 -1.141382 2.167902 19 8 0 1.815815 1.148009 -0.185882 20 8 0 1.815906 -1.147975 -0.185256 21 6 0 2.404459 0.000191 0.418529 22 1 0 3.487771 0.000204 0.239525 23 1 0 2.200910 0.000501 1.498168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100563 1.0126952 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 650.5230045738 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\wl5015\Desktop\transition state\EXERCISE2\exo-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000190 -0.000038 Ang= 0.03 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) = -500.488668965 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 0.000007026 0.000009912 -0.000001723 2 6 0.000001497 0.000011739 0.000001009 3 6 0.000022486 -0.000006329 -0.000004824 4 6 -0.000010195 -0.000012395 -0.000005629 5 1 0.000000481 0.000000561 -0.000001408 6 1 -0.000000336 -0.000001133 -0.000000536 7 6 0.000012753 -0.000028365 0.000009484 8 1 -0.000001279 -0.000002142 0.000001884 9 6 -0.000018036 0.000031089 0.000019199 10 1 0.000006412 0.000001893 -0.000004956 11 1 -0.000005366 0.000000884 -0.000002183 12 1 0.000000488 0.000000214 -0.000005864 13 6 -0.000006893 0.000005077 0.000015413 14 1 0.000007542 0.000004851 -0.000010110 15 1 0.000003514 -0.000001543 0.000000843 16 6 -0.000006598 -0.000006641 0.000008341 17 1 0.000010723 -0.000005493 -0.000007788 18 1 0.000003205 0.000001012 0.000001526 19 8 0.000017118 -0.000051281 0.000015775 20 8 0.000010740 0.000050420 0.000018075 21 6 -0.000043746 -0.000001221 -0.000039167 22 1 -0.000001177 -0.000001192 -0.000003289 23 1 -0.000010359 0.000000085 -0.000004072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051281 RMS 0.000014570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044070 RMS 0.000006065 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 --- -0.03931 0.00054 0.00118 0.00209 0.00369 Eigenvalues --- 0.00513 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08225 0.08329 0.08875 0.09336 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16199 Eigenvalues --- 0.16906 0.18887 0.23001 0.23905 0.25516 Eigenvalues --- 0.26021 0.27562 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32066 0.33286 0.33980 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40977 0.43198 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56612 0.56410 -0.17212 0.17102 0.14878 D67 R13 D56 D54 D3 1 -0.14779 -0.13152 -0.11618 0.11482 -0.10621 RFO step: Lambda0=1.071341753D-08 Lambda=-8.92183904D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034134 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62037 0.00000 0.00000 -0.00016 -0.00016 2.62022 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05658 0.00000 0.00000 0.00001 0.00001 2.05660 R4 4.37502 -0.00001 0.00000 0.00225 0.00225 4.37727 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86318 0.00000 0.00000 -0.00008 -0.00008 2.86310 R7 2.62030 0.00001 0.00000 0.00009 0.00009 2.62038 R8 4.37627 -0.00001 0.00000 -0.00179 -0.00179 4.37449 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R10 2.86312 0.00000 0.00000 0.00010 0.00010 2.86322 R11 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R12 2.03576 0.00000 0.00000 -0.00005 -0.00005 2.03571 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R14 2.63230 -0.00002 0.00000 -0.00026 -0.00026 2.63204 R15 2.03573 0.00000 0.00000 0.00005 0.00005 2.03578 R16 2.63216 -0.00001 0.00000 0.00018 0.00018 2.63234 R17 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R18 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R19 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R20 4.44354 0.00000 0.00000 -0.00144 -0.00144 4.44211 R21 2.07026 0.00000 0.00000 0.00004 0.00004 2.07030 R22 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R23 4.44352 -0.00001 0.00000 -0.00161 -0.00161 4.44191 R24 2.69198 -0.00004 0.00000 -0.00025 -0.00025 2.69174 R25 2.69194 -0.00004 0.00000 -0.00010 -0.00010 2.69183 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 2.06736 0.00000 0.00000 0.00016 0.00016 2.06751 A2 2.09941 0.00000 0.00000 -0.00007 -0.00007 2.09934 A3 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09052 A4 1.72750 0.00000 0.00000 -0.00043 -0.00043 1.72707 A5 2.08083 0.00000 0.00000 0.00003 0.00003 2.08087 A6 2.09861 0.00000 0.00000 0.00030 0.00030 2.09892 A7 1.73927 0.00000 0.00000 -0.00002 -0.00002 1.73925 A8 1.63603 0.00000 0.00000 -0.00056 -0.00056 1.63547 A9 2.01638 0.00000 0.00000 0.00011 0.00011 2.01650 A10 1.72724 0.00000 0.00000 0.00038 0.00038 1.72763 A11 2.08088 0.00000 0.00000 -0.00011 -0.00011 2.08077 A12 2.09875 0.00000 0.00000 -0.00013 -0.00013 2.09862 A13 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A14 1.63575 0.00000 0.00000 0.00034 0.00034 1.63609 A15 2.01645 0.00000 0.00000 -0.00008 -0.00008 2.01636 A16 2.06745 0.00000 0.00000 -0.00014 -0.00014 2.06731 A17 2.09053 0.00000 0.00000 0.00002 0.00002 2.09055 A18 2.09937 0.00000 0.00000 0.00006 0.00006 2.09943 A19 1.54439 0.00000 0.00000 -0.00069 -0.00069 1.54370 A20 1.86445 0.00000 0.00000 -0.00046 -0.00046 1.86399 A21 1.86559 0.00001 0.00000 -0.00012 -0.00012 1.86547 A22 2.21834 0.00000 0.00000 0.00042 0.00042 2.21876 A23 1.99446 0.00000 0.00000 0.00022 0.00022 1.99468 A24 1.90226 -0.00001 0.00000 0.00017 0.00017 1.90243 A25 1.86417 0.00000 0.00000 0.00043 0.00043 1.86461 A26 1.54396 0.00000 0.00000 0.00065 0.00065 1.54460 A27 1.86552 0.00001 0.00000 0.00010 0.00010 1.86562 A28 2.21856 0.00000 0.00000 -0.00026 -0.00026 2.21829 A29 1.90240 -0.00001 0.00000 -0.00026 -0.00026 1.90214 A30 1.99459 0.00000 0.00000 -0.00021 -0.00021 1.99438 A31 1.91110 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A32 1.87943 0.00000 0.00000 -0.00003 -0.00003 1.87940 A33 1.96752 0.00000 0.00000 0.00002 0.00002 1.96754 A34 1.84423 0.00000 0.00000 0.00007 0.00007 1.84430 A35 1.94890 0.00000 0.00000 0.00001 0.00001 1.94890 A36 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A37 2.15588 -0.00001 0.00000 -0.00021 -0.00021 2.15567 A38 1.96754 0.00000 0.00000 -0.00004 -0.00004 1.96750 A39 1.91110 -0.00001 0.00000 -0.00009 -0.00009 1.91101 A40 1.87938 0.00000 0.00000 0.00013 0.00013 1.87952 A41 1.94889 0.00000 0.00000 0.00004 0.00004 1.94892 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90727 A43 1.84427 0.00000 0.00000 -0.00003 -0.00003 1.84423 A44 2.15582 -0.00001 0.00000 0.00006 0.00006 2.15588 A45 1.86545 0.00000 0.00000 0.00004 0.00004 1.86549 A46 1.86547 0.00000 0.00000 -0.00004 -0.00004 1.86544 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91613 0.00000 0.00000 0.00006 0.00006 1.91619 A49 1.91788 0.00000 0.00000 0.00005 0.00005 1.91793 A50 1.91616 0.00000 0.00000 -0.00005 -0.00005 1.91611 A51 1.91792 0.00000 0.00000 -0.00008 -0.00008 1.91784 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A53 1.05486 0.00001 0.00000 0.00043 0.00043 1.05529 A54 1.82349 0.00000 0.00000 0.00033 0.00033 1.82382 A55 1.82356 0.00000 0.00000 0.00010 0.00010 1.82366 D1 -1.13882 0.00000 0.00000 0.00007 0.00007 -1.13875 D2 -2.99643 0.00000 0.00000 0.00035 0.00035 -2.99608 D3 0.60129 0.00000 0.00000 -0.00078 -0.00078 0.60051 D4 1.75987 0.00000 0.00000 0.00036 0.00036 1.76023 D5 -0.09774 0.00000 0.00000 0.00064 0.00064 -0.09710 D6 -2.78321 0.00000 0.00000 -0.00049 -0.00049 -2.78370 D7 -0.00017 0.00000 0.00000 0.00054 0.00054 0.00037 D8 2.89995 0.00000 0.00000 0.00028 0.00028 2.90024 D9 -2.90013 0.00000 0.00000 0.00026 0.00026 -2.89987 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25611 0.00000 0.00000 -0.00018 -0.00018 -1.25630 D12 0.98654 0.00000 0.00000 -0.00009 -0.00009 0.98645 D13 3.02089 0.00000 0.00000 -0.00018 -0.00018 3.02071 D14 0.87121 0.00000 0.00000 -0.00028 -0.00028 0.87093 D15 3.11386 0.00000 0.00000 -0.00019 -0.00019 3.11367 D16 -1.13498 -0.00001 0.00000 -0.00028 -0.00028 -1.13525 D17 2.90790 0.00000 0.00000 -0.00030 -0.00030 2.90760 D18 -1.13264 0.00000 0.00000 -0.00020 -0.00020 -1.13283 D19 0.90171 -0.00001 0.00000 -0.00029 -0.00029 0.90142 D20 -0.56963 0.00000 0.00000 0.00103 0.00103 -0.56860 D21 -2.75051 0.00000 0.00000 0.00108 0.00108 -2.74943 D22 1.53550 0.00000 0.00000 0.00109 0.00109 1.53659 D23 1.22207 0.00000 0.00000 0.00025 0.00025 1.22231 D24 -0.95881 0.00000 0.00000 0.00030 0.00030 -0.95851 D25 -2.95599 0.00000 0.00000 0.00031 0.00031 -2.95567 D26 3.01203 0.00000 0.00000 -0.00004 -0.00004 3.01199 D27 0.83116 0.00000 0.00000 0.00001 0.00001 0.83117 D28 -1.16602 0.00000 0.00000 0.00002 0.00002 -1.16600 D29 1.13876 0.00000 0.00000 0.00013 0.00013 1.13889 D30 -1.76010 0.00000 0.00000 0.00040 0.00040 -1.75970 D31 2.99621 0.00000 0.00000 0.00035 0.00035 2.99655 D32 0.09734 0.00000 0.00000 0.00061 0.00061 0.09796 D33 -0.60089 0.00000 0.00000 -0.00048 -0.00048 -0.60137 D34 2.78343 0.00000 0.00000 -0.00021 -0.00021 2.78322 D35 -0.98647 0.00000 0.00000 -0.00010 -0.00010 -0.98657 D36 1.25620 0.00000 0.00000 -0.00006 -0.00006 1.25614 D37 -3.02080 0.00001 0.00000 -0.00006 -0.00006 -3.02086 D38 -3.11376 0.00000 0.00000 -0.00010 -0.00010 -3.11386 D39 -0.87109 0.00000 0.00000 -0.00006 -0.00006 -0.87114 D40 1.13509 0.00001 0.00000 -0.00006 -0.00006 1.13503 D41 1.13274 0.00000 0.00000 -0.00009 -0.00009 1.13265 D42 -2.90778 0.00000 0.00000 -0.00005 -0.00005 -2.90783 D43 -0.90160 0.00001 0.00000 -0.00005 -0.00005 -0.90165 D44 2.74997 0.00000 0.00000 0.00070 0.00070 2.75067 D45 -1.53605 0.00000 0.00000 0.00072 0.00072 -1.53532 D46 0.56910 0.00000 0.00000 0.00074 0.00074 0.56984 D47 0.95871 0.00000 0.00000 0.00007 0.00007 0.95878 D48 2.95588 0.00000 0.00000 0.00009 0.00009 2.95597 D49 -1.22216 0.00000 0.00000 0.00011 0.00011 -1.22206 D50 -0.83111 0.00000 0.00000 -0.00010 -0.00010 -0.83121 D51 1.16606 0.00000 0.00000 -0.00008 -0.00008 1.16598 D52 -3.01198 0.00000 0.00000 -0.00006 -0.00006 -3.01204 D53 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D54 -1.76548 0.00000 0.00000 -0.00105 -0.00105 -1.76653 D55 2.00967 0.00001 0.00000 0.00026 0.00026 2.00993 D56 1.76614 0.00000 0.00000 -0.00107 -0.00107 1.76507 D57 0.00068 0.00000 0.00000 -0.00217 -0.00217 -0.00149 D58 -2.50736 0.00000 0.00000 -0.00086 -0.00086 -2.50822 D59 -2.00987 0.00000 0.00000 0.00035 0.00035 -2.00952 D60 2.50786 -0.00001 0.00000 -0.00076 -0.00076 2.50710 D61 -0.00018 0.00000 0.00000 0.00055 0.00055 0.00038 D62 -1.91049 0.00000 0.00000 0.00030 0.00030 -1.91019 D63 2.69504 0.00000 0.00000 0.00107 0.00107 2.69611 D64 0.09862 0.00000 0.00000 -0.00022 -0.00022 0.09840 D65 1.91048 0.00000 0.00000 -0.00024 -0.00024 1.91024 D66 -0.09834 0.00000 0.00000 -0.00066 -0.00066 -0.09900 D67 -2.69553 0.00001 0.00000 0.00048 0.00048 -2.69505 D68 -1.77095 0.00000 0.00000 0.00032 0.00032 -1.77063 D69 2.49254 0.00000 0.00000 0.00035 0.00035 2.49289 D70 0.42067 0.00000 0.00000 0.00029 0.00029 0.42096 D71 0.00029 0.00000 0.00000 -0.00096 -0.00096 -0.00067 D72 2.16041 -0.00001 0.00000 -0.00108 -0.00108 2.15933 D73 -2.08880 0.00000 0.00000 -0.00110 -0.00110 -2.08990 D74 -2.15983 0.00001 0.00000 -0.00087 -0.00087 -2.16070 D75 0.00029 0.00000 0.00000 -0.00099 -0.00099 -0.00070 D76 2.03427 0.00000 0.00000 -0.00102 -0.00102 2.03326 D77 2.08942 0.00000 0.00000 -0.00097 -0.00097 2.08845 D78 -2.03365 0.00000 0.00000 -0.00109 -0.00109 -2.03474 D79 0.00033 0.00000 0.00000 -0.00111 -0.00111 -0.00078 D80 -0.45487 0.00000 0.00000 0.00012 0.00012 -0.45476 D81 1.26698 0.00000 0.00000 0.00013 0.00013 1.26712 D82 1.77051 0.00000 0.00000 0.00112 0.00112 1.77163 D83 -0.42113 0.00000 0.00000 0.00121 0.00121 -0.41991 D84 -2.49302 0.00000 0.00000 0.00122 0.00122 -2.49180 D85 0.45508 0.00000 0.00000 -0.00078 -0.00078 0.45430 D86 -1.26665 0.00000 0.00000 -0.00118 -0.00118 -1.26784 D87 0.15762 0.00000 0.00000 0.00053 0.00053 0.15815 D88 2.24015 0.00000 0.00000 0.00051 0.00051 2.24066 D89 -1.92800 0.00000 0.00000 0.00058 0.00058 -1.92742 D90 -0.15773 0.00000 0.00000 -0.00019 -0.00019 -0.15792 D91 -2.24023 0.00000 0.00000 -0.00024 -0.00024 -2.24048 D92 1.92787 0.00000 0.00000 -0.00016 -0.00016 1.92771 D93 0.48274 0.00000 0.00000 -0.00027 -0.00027 0.48247 D94 1.57604 0.00001 0.00000 0.00025 0.00025 1.57629 D95 -1.57605 -0.00001 0.00000 -0.00028 -0.00028 -1.57633 D96 -0.48275 0.00000 0.00000 0.00024 0.00024 -0.48251 D97 2.59491 0.00000 0.00000 -0.00017 -0.00017 2.59474 D98 -2.59498 0.00000 0.00000 0.00035 0.00035 -2.59463 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-3.925237D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3152 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3158 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.393 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3514 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3514 -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) 118.4508 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2872 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7796 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9782 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.223 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2418 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6528 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7376 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5303 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9638 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2257 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2494 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6519 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7216 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5339 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4561 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7788 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2849 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4868 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8251 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8902 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1016 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2741 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9915 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8093 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4621 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.8864 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.114 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9993 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2817 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4982 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6834 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7304 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6668 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6636 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2786 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5227 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7315 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4982 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6806 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6631 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.279 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6687 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5194 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8824 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8838 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7862 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8864 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7881 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8888 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0596 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.439 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.4783 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.4825 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2496 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6828 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4511 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8331 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.6 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4662 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.01 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.155 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1653 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9699 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5246 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0841 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9165 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.411 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0295 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6102 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.8952 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6642 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6376 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5925 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9776 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0193 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9356 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3655 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5767 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6219 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.808 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2462 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8465 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6702 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5774 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4285 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4787 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5204 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.975 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0793 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.405 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9097 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.036 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9012 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.6034 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6577 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5616 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0091 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6069 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.93 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3592 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0248 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6191 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8101 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5738 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0013 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1545 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1455 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1922 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0391 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6609 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1569 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.69 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0101 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4628 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4145 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6508 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4624 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6347 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4425 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.4679 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.8118 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.1025 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0164 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7822 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6793 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7489 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0169 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5553 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7148 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5194 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0191 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0623 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.5928 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.4426 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.1288 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.8394 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.074 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.5739 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0311 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 128.3511 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -110.4665 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0372 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) -128.356 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) 110.4589 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) 27.6592 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) 90.3005 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) -90.3007 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) -27.6594 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6772 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118559 -0.702560 -0.657861 2 6 0 -1.176405 -1.364167 0.115052 3 6 0 -1.175765 1.364885 0.117670 4 6 0 -2.118121 0.705196 -0.656564 5 1 0 -2.684222 -1.242204 -1.414961 6 1 0 -2.683449 1.246577 -1.412678 7 6 0 0.739508 -0.694086 -0.998608 8 1 0 0.459576 -1.343123 -1.811578 9 6 0 0.740208 0.695130 -0.997463 10 1 0 0.460426 1.345963 -1.809025 11 1 0 -1.073054 2.445093 0.024567 12 1 0 -1.074482 -2.444293 0.020120 13 6 0 -0.729387 0.778090 1.441279 14 1 0 0.253644 1.181912 1.707354 15 1 0 -1.418788 1.140457 2.216512 16 6 0 -0.729965 -0.780067 1.439867 17 1 0 0.252682 -1.185089 1.705496 18 1 0 -1.419889 -1.143331 2.214206 19 8 0 1.823597 1.147429 -0.247922 20 8 0 1.822679 -1.148554 -0.249931 21 6 0 2.431812 -0.001331 0.334938 22 1 0 3.508457 -0.001554 0.119432 23 1 0 2.264859 -0.002191 1.420838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386641 0.000000 3 C 2.400966 2.729052 0.000000 4 C 1.407756 2.400933 1.386601 0.000000 5 H 1.088297 2.151587 3.379543 2.165180 0.000000 6 H 2.165174 3.379515 2.151528 1.088301 2.488782 7 C 2.878321 2.315160 3.025510 3.200160 3.492235 8 H 2.896233 2.527603 3.705353 3.489153 3.170324 9 C 3.200221 3.025193 2.315824 2.878603 3.956550 10 H 3.488952 3.704874 2.527772 2.896144 4.091785 11 H 3.386223 3.811736 1.089068 2.140875 4.273671 12 H 2.140886 1.089070 3.811772 3.386202 2.468954 13 C 2.920363 2.558900 1.515098 2.516911 4.007628 14 H 3.843543 3.326105 2.145643 3.382400 4.925062 15 H 3.485457 3.278417 2.124750 2.988826 4.523935 16 C 2.516876 1.515128 2.558859 2.920274 3.490377 17 H 3.382466 2.145663 3.326262 3.843593 4.285548 18 H 2.988510 2.124736 3.278141 3.485096 3.844368 19 O 4.373912 3.929360 3.029375 3.987442 5.233809 20 O 3.987315 3.028895 3.929780 4.373973 4.655988 21 C 4.709910 3.863276 3.863724 4.710005 5.547587 22 H 5.723540 4.879002 4.879456 5.723639 6.499449 23 H 4.901619 3.924583 3.924925 4.901684 5.837190 6 7 8 9 10 6 H 0.000000 7 C 3.956547 0.000000 8 H 4.091976 1.077279 0.000000 9 C 3.492552 1.389217 2.212694 0.000000 10 H 3.170318 2.212796 2.689088 1.077263 0.000000 11 H 2.468904 3.766525 4.480063 2.719344 2.630913 12 H 4.273664 2.718748 2.630784 3.766239 4.479705 13 C 3.490403 3.205933 4.061312 2.848518 3.507508 14 H 4.285475 3.328312 4.336022 2.791009 3.526272 15 H 3.844691 4.284949 5.091358 3.897334 4.447317 16 C 4.007543 2.848316 3.507696 3.205962 4.061076 17 H 4.925127 2.791104 3.526697 3.328497 4.336040 18 H 4.523553 3.897049 4.447386 4.284948 5.091028 19 O 4.656173 2.264941 3.241670 1.392881 2.081993 20 O 5.233911 1.392953 2.081982 2.264889 3.241779 21 C 5.547732 2.263217 3.208996 2.263156 3.209073 22 H 6.499607 3.065402 3.850231 3.065294 3.850356 23 H 5.837293 2.942641 3.937723 2.942618 3.937705 11 12 13 14 15 11 H 0.000000 12 H 4.889388 0.000000 13 C 2.214516 3.538720 0.000000 14 H 2.487474 4.214266 1.095543 0.000000 15 H 2.574147 4.218189 1.098895 1.748710 0.000000 16 C 3.538707 2.214502 1.558158 2.210972 2.183132 17 H 4.214418 2.487459 2.210960 2.367001 2.909143 18 H 4.218010 2.574067 2.183133 2.909358 2.283789 19 O 3.185713 4.622897 3.083429 2.507797 4.072658 20 O 4.623302 3.185186 3.617346 3.424019 4.672261 21 C 4.285488 4.285006 3.438701 2.833373 4.435214 22 H 5.194740 5.194244 4.507155 3.809973 5.475370 23 H 4.368116 4.367731 3.094312 2.351420 3.938019 16 17 18 19 20 16 C 0.000000 17 H 1.095535 0.000000 18 H 1.098889 1.748721 0.000000 19 O 3.617258 3.424070 4.672243 0.000000 20 O 3.083374 2.507971 4.072622 2.295984 0.000000 21 C 3.438624 2.833429 4.435247 1.424535 1.424513 22 H 4.507089 3.810043 5.475430 2.072164 2.072169 23 H 3.094257 2.351411 3.938147 2.073909 2.073919 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109480 -0.704216 -0.726642 2 6 0 -1.193709 -1.364514 0.078432 3 6 0 -1.194276 1.364539 0.077902 4 6 0 -2.109662 0.703540 -0.726965 5 1 0 -2.649016 -1.244981 -1.501796 6 1 0 -2.649340 1.243801 -1.502377 7 6 0 0.758465 -0.694851 -0.970633 8 1 0 0.506429 -1.344945 -1.791843 9 6 0 0.758557 0.694366 -0.971077 10 1 0 0.506091 1.344143 -1.792384 11 1 0 -1.088919 2.444686 -0.012931 12 1 0 -1.088195 -2.444702 -0.011749 13 6 0 -0.792636 0.779462 1.416519 14 1 0 0.180677 1.184029 1.715188 15 1 0 -1.507987 1.142408 2.167593 16 6 0 -0.792529 -0.778696 1.416896 17 1 0 0.180748 -1.182972 1.716046 18 1 0 -1.508075 -1.141382 2.167902 19 8 0 1.815815 1.148009 -0.185882 20 8 0 1.815906 -1.147975 -0.185256 21 6 0 2.404459 0.000191 0.418529 22 1 0 3.487771 0.000204 0.239525 23 1 0 2.200910 0.000501 1.498168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100563 1.0126952 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -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 -0.44355 -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 -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23612 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 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 -- 0.84200 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 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43860 1.47573 1.49205 1.52644 1.58530 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 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 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 4.906375 0.553319 -0.043958 0.509959 0.367134 -0.051753 2 C 0.553319 4.999332 -0.022705 -0.043942 -0.052128 0.006076 3 C -0.043958 -0.022705 4.999247 0.553426 0.006076 -0.052126 4 C 0.509959 -0.043942 0.553426 4.906171 -0.051745 0.367129 5 H 0.367134 -0.052128 0.006076 -0.051745 0.624212 -0.007408 6 H -0.051753 0.006076 -0.052126 0.367129 -0.007408 0.624221 7 C -0.016934 0.109737 -0.006322 -0.022830 0.000631 -0.000074 8 H -0.004216 -0.018656 0.001042 0.002107 0.000298 0.000020 9 C -0.022847 -0.006327 0.109660 -0.016869 -0.000074 0.000632 10 H 0.002109 0.001041 -0.018625 -0.004214 0.000020 0.000297 11 H 0.007379 0.000137 0.361916 -0.042415 -0.000145 -0.007994 12 H -0.042416 0.361914 0.000137 0.007379 -0.007993 -0.000145 13 C -0.031228 -0.033025 0.374494 -0.023528 -0.000155 0.005698 14 H 0.001074 0.001387 -0.033807 0.003493 0.000017 -0.000199 15 H 0.001687 0.002386 -0.039442 -0.005864 -0.000001 -0.000050 16 C -0.023520 0.374472 -0.033028 -0.031231 0.005698 -0.000156 17 H 0.003495 -0.033809 0.001390 0.001073 -0.000199 0.000017 18 H -0.005869 -0.039438 0.002382 0.001690 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010797 0.000579 0.000001 -0.000014 20 O 0.000581 -0.010803 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016934 -0.004216 -0.022847 0.002109 0.007379 -0.042416 2 C 0.109737 -0.018656 -0.006327 0.001041 0.000137 0.361914 3 C -0.006322 0.001042 0.109660 -0.018625 0.361916 0.000137 4 C -0.022830 0.002107 -0.016869 -0.004214 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007993 6 H -0.000074 0.000020 0.000632 0.000297 -0.007994 -0.000145 7 C 4.923749 0.381024 0.490187 -0.042182 0.001099 -0.008912 8 H 0.381024 0.540747 -0.042180 -0.000192 -0.000034 -0.000381 9 C 0.490187 -0.042180 4.923675 0.381022 -0.008902 0.001101 10 H -0.042182 -0.000192 0.381022 0.540698 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008902 -0.000379 0.613630 -0.000004 12 H -0.008912 -0.000381 0.001101 -0.000034 -0.000004 0.613631 13 C -0.014413 0.000286 -0.004110 0.000460 -0.051199 0.005215 14 H 0.000554 -0.000050 -0.010507 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004136 0.000463 -0.014426 0.000286 0.005215 -0.051196 17 H -0.010495 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039162 0.002500 0.230649 -0.036732 0.000524 -0.000011 20 O 0.230610 -0.036735 -0.039161 0.002501 -0.000011 0.000524 21 C -0.058173 0.005648 -0.058168 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000082 0.003979 0.000082 0.000000 0.000000 23 H 0.004883 -0.000394 0.004886 -0.000393 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031228 0.001074 0.001687 -0.023520 0.003495 -0.005869 2 C -0.033025 0.001387 0.002386 0.374472 -0.033809 -0.039438 3 C 0.374494 -0.033807 -0.039442 -0.033028 0.001390 0.002382 4 C -0.023528 0.003493 -0.005864 -0.031231 0.001073 0.001690 5 H -0.000155 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014413 0.000554 0.000341 -0.004136 -0.010495 0.002065 8 H 0.000286 -0.000050 0.000003 0.000463 0.000522 -0.000059 9 C -0.004110 -0.010507 0.002064 -0.014426 0.000554 0.000341 10 H 0.000460 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051196 -0.000666 -0.000656 13 C 5.060540 0.352747 0.375830 0.333676 -0.027675 -0.034060 14 H 0.352747 0.605949 -0.042576 -0.027672 -0.012410 0.004406 15 H 0.375830 -0.042576 0.602111 -0.034066 0.004405 -0.012450 16 C 0.333676 -0.027672 -0.034066 5.060558 0.352754 0.375824 17 H -0.027675 -0.012410 0.004405 0.352754 0.605937 -0.042569 18 H -0.034060 0.004406 -0.012450 0.375824 -0.042569 0.602102 19 O -0.004494 0.013076 0.000029 0.000321 0.000123 -0.000028 20 O 0.000319 0.000123 -0.000028 -0.004491 0.013067 0.000029 21 C -0.000445 -0.000290 -0.000014 -0.000444 -0.000290 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000065 0.000258 -0.000002 23 H 0.000523 -0.001800 0.000088 0.000521 -0.001798 0.000088 19 20 21 22 23 1 C 0.000474 0.000581 -0.000126 0.000006 -0.000061 2 C -0.000389 -0.010803 0.000261 -0.000074 0.000713 3 C -0.010797 -0.000388 0.000261 -0.000074 0.000713 4 C 0.000579 0.000474 -0.000126 0.000006 -0.000061 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039162 0.230610 -0.058173 0.003982 0.004883 8 H 0.002500 -0.036735 0.005648 0.000082 -0.000394 9 C 0.230649 -0.039161 -0.058168 0.003979 0.004886 10 H -0.036732 0.002501 0.005649 0.000082 -0.000393 11 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000524 -0.000038 0.000000 0.000009 13 C -0.004494 0.000319 -0.000445 0.000065 0.000523 14 H 0.013076 0.000123 -0.000290 0.000259 -0.001800 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000321 -0.004491 -0.000444 0.000065 0.000521 17 H 0.000123 0.013067 -0.000290 0.000258 -0.001798 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190564 -0.042474 0.255619 -0.035477 -0.050903 20 O -0.042474 8.190628 0.255651 -0.035480 -0.050904 21 C 0.255619 0.255651 4.669086 0.366200 0.360630 22 H -0.035477 -0.035480 0.366200 0.618343 -0.072749 23 H -0.050903 -0.050904 0.360630 -0.072749 0.665397 Mulliken charges: 1 1 C -0.110663 2 C -0.149480 3 C -0.149474 4 C -0.110659 5 H 0.115825 6 H 0.115828 7 C 0.074772 8 H 0.168155 9 C 0.074821 10 H 0.168170 11 H 0.122803 12 H 0.122810 13 C -0.285520 14 H 0.146528 15 H 0.146375 16 C -0.285489 17 H 0.146521 18 H 0.146378 19 O -0.473978 20 O -0.474019 21 C 0.199162 22 H 0.150532 23 H 0.140603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005161 2 C -0.026670 3 C -0.026671 4 C 0.005169 7 C 0.242927 9 C 0.242991 13 C 0.007382 16 C 0.007410 19 O -0.473978 20 O -0.474019 21 C 0.490297 Electronic spatial extent (au): = 1462.9359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0009 XZ= 2.5913 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0009 XZ= 2.5913 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= -0.0028 ZZZ= -4.5868 XYY= -4.5873 XXY= 0.0043 XXZ= 2.3253 XZZ= 4.2953 YZZ= 0.0015 YYZ= -4.6289 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4006 YYYY= -454.0306 ZZZZ= -400.8064 XXXY= 0.0105 XXXZ= 25.2344 YYYX= -0.0005 YYYZ= 0.0008 ZZZX= -1.4108 ZZZY= -0.0063 XXYY= -270.3237 XXZZ= -230.4654 YYZZ= -137.0198 XXYZ= 0.0065 YYXZ= 2.4751 ZZXY= -0.0017 N-N= 6.505230045738D+02 E-N=-2.466014574917D+03 KE= 4.958563023856D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C9H12O2|WL5015|06-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,-2.1185594464,-0.7025 596422,-0.6578612963|C,-1.1764045276,-1.3641665376,0.1150520284|C,-1.1 757649525,1.3648845234,0.1176701117|C,-2.11812071,0.7051958105,-0.6565 635572|H,-2.6842217992,-1.2422042637,-1.4149608796|H,-2.6834490439,1.2 465765019,-1.4126782572|C,0.739507936,-0.6940861976,-0.9986081271|H,0. 4595755715,-1.3431233438,-1.8115777159|C,0.7402075366,0.6951302067,-0. 9974628303|H,0.4604256833,1.3459633352,-1.8090253609|H,-1.0730536548,2 .4450931176,0.0245665046|H,-1.0744824611,-2.4442931192,0.02012007|C,-0 .7293865632,0.7780903941,1.4412793274|H,0.2536436567,1.1819115221,1.70 73538321|H,-1.4187880041,1.1404567995,2.2165117861|C,-0.7299654907,-0. 7800672617,1.4398669535|H,0.2526820299,-1.1850888811,1.7054962678|H,-1 .4198893528,-1.1433310054,2.2142062332|O,1.8235966818,1.1474289086,-0. 2479217365|O,1.8226789413,-1.1485543748,-0.2499306723|C,2.4318121352,- 0.0013308757,0.3349384161|H,3.5084568239,-0.0015544299,0.1194315879|H, 2.2648590102,-0.0021911869,1.4208383144||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-500.488669|RMSD=9.556e-009|RMSF=1.457e-005|Dipole=0.1114403, 0.0001729,-0.1023562|Quadrupole=-1.0455422,-1.3285266,2.3740688,-0.001 7771,2.0467584,-0.004281|PG=C01 [X(C9H12O2)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 17 minutes 19.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 21:30:36 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\wl5015\Desktop\transition state\EXERCISE2\exo-ts2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1185594464,-0.7025596422,-0.6578612963 C,0,-1.1764045276,-1.3641665376,0.1150520284 C,0,-1.1757649525,1.3648845234,0.1176701117 C,0,-2.11812071,0.7051958105,-0.6565635572 H,0,-2.6842217992,-1.2422042637,-1.4149608796 H,0,-2.6834490439,1.2465765019,-1.4126782572 C,0,0.739507936,-0.6940861976,-0.9986081271 H,0,0.4595755715,-1.3431233438,-1.8115777159 C,0,0.7402075366,0.6951302067,-0.9974628303 H,0,0.4604256833,1.3459633352,-1.8090253609 H,0,-1.0730536548,2.4450931176,0.0245665046 H,0,-1.0744824611,-2.4442931192,0.02012007 C,0,-0.7293865632,0.7780903941,1.4412793274 H,0,0.2536436567,1.1819115221,1.7073538321 H,0,-1.4187880041,1.1404567995,2.2165117861 C,0,-0.7299654907,-0.7800672617,1.4398669535 H,0,0.2526820299,-1.1850888811,1.7054962678 H,0,-1.4198893528,-1.1433310054,2.2142062332 O,0,1.8235966818,1.1474289086,-0.2479217365 O,0,1.8226789413,-1.1485543748,-0.2499306723 C,0,2.4318121352,-0.0013308757,0.3349384161 H,0,3.5084568239,-0.0015544299,0.1194315879 H,0,2.2648590102,-0.0021911869,1.4208383144 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3152 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3158 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.393 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.3514 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.3514 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) 118.4508 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2872 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7796 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9782 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.223 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2418 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6528 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7376 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5303 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9638 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2257 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2494 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6519 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7216 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5339 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4561 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7788 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2849 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4868 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8251 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8902 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1016 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2741 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9915 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8093 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4621 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.8864 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.114 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9993 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2817 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4982 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6834 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7304 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6668 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6636 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2786 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.5227 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7315 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4982 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6806 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6631 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.279 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6687 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 123.5194 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8824 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8838 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7862 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8864 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7881 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8888 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0596 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 60.439 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 104.4783 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 104.4825 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2496 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6828 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4511 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8331 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.6 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4662 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.01 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.155 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1653 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9699 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5246 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0841 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9165 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.411 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0295 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6102 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.8952 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6642 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6376 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5925 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9776 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0193 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9356 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3655 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5767 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6219 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.808 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2462 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8465 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6702 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5774 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4285 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4787 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5204 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.975 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0793 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.405 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9097 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.036 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9012 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.6034 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6577 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5616 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.0091 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6069 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.93 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3592 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0248 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6191 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8101 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5738 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0013 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1545 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1455 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1922 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0391 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6609 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1569 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.69 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0101 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4628 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4145 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.6508 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4624 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6347 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4425 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -101.4679 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 142.8118 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 24.1025 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0164 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7822 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6793 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7489 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0169 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5553 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7148 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5194 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0191 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -26.0623 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 72.5928 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 101.4426 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -24.1288 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -142.8394 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 26.074 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -72.5739 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0311 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 128.3511 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -110.4665 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0372 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) -128.356 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) 110.4589 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) 27.6592 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 90.3005 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) -90.3007 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -27.6594 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.6772 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.6814 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118559 -0.702560 -0.657861 2 6 0 -1.176405 -1.364167 0.115052 3 6 0 -1.175765 1.364885 0.117670 4 6 0 -2.118121 0.705196 -0.656564 5 1 0 -2.684222 -1.242204 -1.414961 6 1 0 -2.683449 1.246577 -1.412678 7 6 0 0.739508 -0.694086 -0.998608 8 1 0 0.459576 -1.343123 -1.811578 9 6 0 0.740208 0.695130 -0.997463 10 1 0 0.460426 1.345963 -1.809025 11 1 0 -1.073054 2.445093 0.024567 12 1 0 -1.074482 -2.444293 0.020120 13 6 0 -0.729387 0.778090 1.441279 14 1 0 0.253644 1.181912 1.707354 15 1 0 -1.418788 1.140457 2.216512 16 6 0 -0.729965 -0.780067 1.439867 17 1 0 0.252682 -1.185089 1.705496 18 1 0 -1.419889 -1.143331 2.214206 19 8 0 1.823597 1.147429 -0.247922 20 8 0 1.822679 -1.148554 -0.249931 21 6 0 2.431812 -0.001331 0.334938 22 1 0 3.508457 -0.001554 0.119432 23 1 0 2.264859 -0.002191 1.420838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386641 0.000000 3 C 2.400966 2.729052 0.000000 4 C 1.407756 2.400933 1.386601 0.000000 5 H 1.088297 2.151587 3.379543 2.165180 0.000000 6 H 2.165174 3.379515 2.151528 1.088301 2.488782 7 C 2.878321 2.315160 3.025510 3.200160 3.492235 8 H 2.896233 2.527603 3.705353 3.489153 3.170324 9 C 3.200221 3.025193 2.315824 2.878603 3.956550 10 H 3.488952 3.704874 2.527772 2.896144 4.091785 11 H 3.386223 3.811736 1.089068 2.140875 4.273671 12 H 2.140886 1.089070 3.811772 3.386202 2.468954 13 C 2.920363 2.558900 1.515098 2.516911 4.007628 14 H 3.843543 3.326105 2.145643 3.382400 4.925062 15 H 3.485457 3.278417 2.124750 2.988826 4.523935 16 C 2.516876 1.515128 2.558859 2.920274 3.490377 17 H 3.382466 2.145663 3.326262 3.843593 4.285548 18 H 2.988510 2.124736 3.278141 3.485096 3.844368 19 O 4.373912 3.929360 3.029375 3.987442 5.233809 20 O 3.987315 3.028895 3.929780 4.373973 4.655988 21 C 4.709910 3.863276 3.863724 4.710005 5.547587 22 H 5.723540 4.879002 4.879456 5.723639 6.499449 23 H 4.901619 3.924583 3.924925 4.901684 5.837190 6 7 8 9 10 6 H 0.000000 7 C 3.956547 0.000000 8 H 4.091976 1.077279 0.000000 9 C 3.492552 1.389217 2.212694 0.000000 10 H 3.170318 2.212796 2.689088 1.077263 0.000000 11 H 2.468904 3.766525 4.480063 2.719344 2.630913 12 H 4.273664 2.718748 2.630784 3.766239 4.479705 13 C 3.490403 3.205933 4.061312 2.848518 3.507508 14 H 4.285475 3.328312 4.336022 2.791009 3.526272 15 H 3.844691 4.284949 5.091358 3.897334 4.447317 16 C 4.007543 2.848316 3.507696 3.205962 4.061076 17 H 4.925127 2.791104 3.526697 3.328497 4.336040 18 H 4.523553 3.897049 4.447386 4.284948 5.091028 19 O 4.656173 2.264941 3.241670 1.392881 2.081993 20 O 5.233911 1.392953 2.081982 2.264889 3.241779 21 C 5.547732 2.263217 3.208996 2.263156 3.209073 22 H 6.499607 3.065402 3.850231 3.065294 3.850356 23 H 5.837293 2.942641 3.937723 2.942618 3.937705 11 12 13 14 15 11 H 0.000000 12 H 4.889388 0.000000 13 C 2.214516 3.538720 0.000000 14 H 2.487474 4.214266 1.095543 0.000000 15 H 2.574147 4.218189 1.098895 1.748710 0.000000 16 C 3.538707 2.214502 1.558158 2.210972 2.183132 17 H 4.214418 2.487459 2.210960 2.367001 2.909143 18 H 4.218010 2.574067 2.183133 2.909358 2.283789 19 O 3.185713 4.622897 3.083429 2.507797 4.072658 20 O 4.623302 3.185186 3.617346 3.424019 4.672261 21 C 4.285488 4.285006 3.438701 2.833373 4.435214 22 H 5.194740 5.194244 4.507155 3.809973 5.475370 23 H 4.368116 4.367731 3.094312 2.351420 3.938019 16 17 18 19 20 16 C 0.000000 17 H 1.095535 0.000000 18 H 1.098889 1.748721 0.000000 19 O 3.617258 3.424070 4.672243 0.000000 20 O 3.083374 2.507971 4.072622 2.295984 0.000000 21 C 3.438624 2.833429 4.435247 1.424535 1.424513 22 H 4.507089 3.810043 5.475430 2.072164 2.072169 23 H 3.094257 2.351411 3.938147 2.073909 2.073919 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109480 -0.704216 -0.726642 2 6 0 -1.193709 -1.364514 0.078432 3 6 0 -1.194276 1.364539 0.077902 4 6 0 -2.109662 0.703540 -0.726965 5 1 0 -2.649016 -1.244981 -1.501796 6 1 0 -2.649340 1.243801 -1.502377 7 6 0 0.758465 -0.694851 -0.970633 8 1 0 0.506429 -1.344945 -1.791843 9 6 0 0.758557 0.694366 -0.971077 10 1 0 0.506091 1.344143 -1.792384 11 1 0 -1.088919 2.444686 -0.012931 12 1 0 -1.088195 -2.444702 -0.011749 13 6 0 -0.792636 0.779462 1.416519 14 1 0 0.180677 1.184029 1.715188 15 1 0 -1.507987 1.142408 2.167593 16 6 0 -0.792529 -0.778696 1.416896 17 1 0 0.180748 -1.182972 1.716046 18 1 0 -1.508075 -1.141382 2.167902 19 8 0 1.815815 1.148009 -0.185882 20 8 0 1.815906 -1.147975 -0.185256 21 6 0 2.404459 0.000191 0.418529 22 1 0 3.487771 0.000204 0.239525 23 1 0 2.200910 0.000501 1.498168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100563 1.0126952 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 650.5230045738 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\wl5015\Desktop\transition state\EXERCISE2\exo-ts2.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) = -500.488668965 A.U. after 2 cycles NFock= 2 Conv=0.77D-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. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 405 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -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 -0.44355 -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 -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23612 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 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 -- 0.84200 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 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43860 1.47573 1.49205 1.52644 1.58530 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 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 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 4.906374 0.553318 -0.043958 0.509959 0.367134 -0.051753 2 C 0.553318 4.999333 -0.022705 -0.043942 -0.052128 0.006076 3 C -0.043958 -0.022705 4.999248 0.553426 0.006076 -0.052126 4 C 0.509959 -0.043942 0.553426 4.906170 -0.051745 0.367129 5 H 0.367134 -0.052128 0.006076 -0.051745 0.624212 -0.007408 6 H -0.051753 0.006076 -0.052126 0.367129 -0.007408 0.624221 7 C -0.016934 0.109737 -0.006322 -0.022830 0.000631 -0.000074 8 H -0.004216 -0.018656 0.001042 0.002107 0.000298 0.000020 9 C -0.022847 -0.006327 0.109660 -0.016869 -0.000074 0.000632 10 H 0.002109 0.001041 -0.018625 -0.004214 0.000020 0.000297 11 H 0.007379 0.000137 0.361916 -0.042415 -0.000145 -0.007994 12 H -0.042416 0.361914 0.000137 0.007379 -0.007993 -0.000145 13 C -0.031228 -0.033025 0.374494 -0.023528 -0.000155 0.005698 14 H 0.001074 0.001387 -0.033807 0.003493 0.000017 -0.000199 15 H 0.001687 0.002386 -0.039442 -0.005864 -0.000001 -0.000050 16 C -0.023520 0.374472 -0.033028 -0.031231 0.005698 -0.000156 17 H 0.003495 -0.033809 0.001390 0.001073 -0.000199 0.000017 18 H -0.005869 -0.039438 0.002382 0.001690 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010797 0.000579 0.000001 -0.000014 20 O 0.000581 -0.010803 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016934 -0.004216 -0.022847 0.002109 0.007379 -0.042416 2 C 0.109737 -0.018656 -0.006327 0.001041 0.000137 0.361914 3 C -0.006322 0.001042 0.109660 -0.018625 0.361916 0.000137 4 C -0.022830 0.002107 -0.016869 -0.004214 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007993 6 H -0.000074 0.000020 0.000632 0.000297 -0.007994 -0.000145 7 C 4.923750 0.381024 0.490187 -0.042182 0.001099 -0.008912 8 H 0.381024 0.540747 -0.042180 -0.000192 -0.000034 -0.000381 9 C 0.490187 -0.042180 4.923674 0.381022 -0.008902 0.001101 10 H -0.042182 -0.000192 0.381022 0.540698 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008902 -0.000379 0.613630 -0.000004 12 H -0.008912 -0.000381 0.001101 -0.000034 -0.000004 0.613631 13 C -0.014413 0.000286 -0.004110 0.000460 -0.051199 0.005215 14 H 0.000554 -0.000050 -0.010507 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004136 0.000463 -0.014426 0.000286 0.005215 -0.051196 17 H -0.010495 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039162 0.002500 0.230649 -0.036732 0.000524 -0.000011 20 O 0.230610 -0.036735 -0.039161 0.002501 -0.000011 0.000524 21 C -0.058173 0.005648 -0.058168 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000082 0.003979 0.000082 0.000000 0.000000 23 H 0.004883 -0.000394 0.004886 -0.000393 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031228 0.001074 0.001687 -0.023520 0.003495 -0.005869 2 C -0.033025 0.001387 0.002386 0.374472 -0.033809 -0.039438 3 C 0.374494 -0.033807 -0.039442 -0.033028 0.001390 0.002382 4 C -0.023528 0.003493 -0.005864 -0.031231 0.001073 0.001690 5 H -0.000155 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014413 0.000554 0.000341 -0.004136 -0.010495 0.002065 8 H 0.000286 -0.000050 0.000003 0.000463 0.000522 -0.000059 9 C -0.004110 -0.010507 0.002064 -0.014426 0.000554 0.000341 10 H 0.000460 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051196 -0.000666 -0.000656 13 C 5.060540 0.352747 0.375830 0.333676 -0.027675 -0.034060 14 H 0.352747 0.605949 -0.042576 -0.027672 -0.012410 0.004406 15 H 0.375830 -0.042576 0.602111 -0.034066 0.004405 -0.012450 16 C 0.333676 -0.027672 -0.034066 5.060558 0.352754 0.375824 17 H -0.027675 -0.012410 0.004405 0.352754 0.605937 -0.042569 18 H -0.034060 0.004406 -0.012450 0.375824 -0.042569 0.602102 19 O -0.004494 0.013076 0.000029 0.000321 0.000123 -0.000028 20 O 0.000319 0.000123 -0.000028 -0.004491 0.013067 0.000029 21 C -0.000445 -0.000290 -0.000014 -0.000444 -0.000290 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000065 0.000258 -0.000002 23 H 0.000523 -0.001800 0.000088 0.000521 -0.001798 0.000088 19 20 21 22 23 1 C 0.000474 0.000581 -0.000126 0.000006 -0.000061 2 C -0.000389 -0.010803 0.000261 -0.000074 0.000713 3 C -0.010797 -0.000388 0.000261 -0.000074 0.000713 4 C 0.000579 0.000474 -0.000126 0.000006 -0.000061 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039162 0.230610 -0.058173 0.003982 0.004883 8 H 0.002500 -0.036735 0.005648 0.000082 -0.000394 9 C 0.230649 -0.039161 -0.058168 0.003979 0.004886 10 H -0.036732 0.002501 0.005649 0.000082 -0.000393 11 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000524 -0.000038 0.000000 0.000009 13 C -0.004494 0.000319 -0.000445 0.000065 0.000523 14 H 0.013076 0.000123 -0.000290 0.000259 -0.001800 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000321 -0.004491 -0.000444 0.000065 0.000521 17 H 0.000123 0.013067 -0.000290 0.000258 -0.001798 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190564 -0.042474 0.255619 -0.035477 -0.050903 20 O -0.042474 8.190628 0.255651 -0.035480 -0.050904 21 C 0.255619 0.255651 4.669086 0.366200 0.360630 22 H -0.035477 -0.035480 0.366200 0.618343 -0.072749 23 H -0.050903 -0.050904 0.360630 -0.072749 0.665397 Mulliken charges: 1 1 C -0.110663 2 C -0.149481 3 C -0.149474 4 C -0.110659 5 H 0.115825 6 H 0.115828 7 C 0.074771 8 H 0.168155 9 C 0.074821 10 H 0.168170 11 H 0.122803 12 H 0.122810 13 C -0.285520 14 H 0.146528 15 H 0.146375 16 C -0.285489 17 H 0.146521 18 H 0.146378 19 O -0.473977 20 O -0.474019 21 C 0.199162 22 H 0.150532 23 H 0.140603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005162 2 C -0.026671 3 C -0.026671 4 C 0.005169 7 C 0.242926 9 C 0.242991 13 C 0.007382 16 C 0.007410 19 O -0.473977 20 O -0.474019 21 C 0.490297 APT charges: 1 1 C -0.099355 2 C 0.123627 3 C 0.123413 4 C -0.099027 5 H 0.001919 6 H 0.001904 7 C 0.345678 8 H 0.008105 9 C 0.345878 10 H 0.008144 11 H -0.027099 12 H -0.027094 13 C 0.068950 14 H -0.021298 15 H -0.041904 16 C 0.068952 17 H -0.021303 18 H -0.041898 19 O -0.678578 20 O -0.678383 21 C 0.788445 22 H -0.078395 23 H -0.070682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097436 2 C 0.096534 3 C 0.096314 4 C -0.097123 7 C 0.353783 9 C 0.354022 13 C 0.005747 16 C 0.005751 19 O -0.678578 20 O -0.678383 21 C 0.639368 Electronic spatial extent (au): = 1462.9359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0009 XZ= 2.5914 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0009 XZ= 2.5914 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3440 YYY= -0.0028 ZZZ= -4.5868 XYY= -4.5873 XXY= 0.0043 XXZ= 2.3253 XZZ= 4.2953 YZZ= 0.0015 YYZ= -4.6289 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4004 YYYY= -454.0305 ZZZZ= -400.8064 XXXY= 0.0105 XXXZ= 25.2345 YYYX= -0.0005 YYYZ= 0.0008 ZZZX= -1.4108 ZZZY= -0.0063 XXYY= -270.3237 XXZZ= -230.4654 YYZZ= -137.0198 XXYZ= 0.0065 YYXZ= 2.4751 ZZXY= -0.0017 N-N= 6.505230045738D+02 E-N=-2.466014581487D+03 KE= 4.958563035355D+02 Exact polarizability: 121.195 0.004 96.577 6.400 0.001 86.091 Approx polarizability: 204.024 0.018 180.116 8.212 -0.004 127.238 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 --- -528.9511 -6.1674 -0.0004 -0.0001 0.0004 2.3425 Low frequencies --- 12.7464 98.5137 123.2428 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5926179 5.1139939 9.0113298 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 -- -528.9511 98.5081 123.2385 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 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 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 16 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.11 0.07 0.10 -0.02 -0.05 0.01 0.02 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 -- 135.1214 172.9602 199.8817 Red. masses -- 4.5112 4.0383 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4463 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 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 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 6 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 14 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 15 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 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 -- 244.3103 278.3892 369.6464 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 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 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 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 -- 507.8314 539.4902 592.9267 Red. masses -- 4.7182 4.0273 3.8955 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8416 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.03 0.06 0.16 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 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.07 -0.16 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.23 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.05 14 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 15 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 16 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 17 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 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 707.4173 745.6987 Red. masses -- 5.4319 1.2354 5.6449 Frc consts -- 1.1355 0.3642 1.8494 IR Inten -- 0.8931 31.6178 1.8737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 2 6 -0.02 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 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 5 1 -0.03 -0.21 -0.07 0.31 0.03 -0.24 -0.27 -0.07 0.22 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 7 6 0.05 -0.02 -0.08 0.01 0.02 0.03 0.09 -0.02 0.09 8 1 0.21 0.00 -0.15 -0.26 -0.06 0.19 -0.14 0.22 -0.04 9 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 10 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 11 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 12 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 17 1 0.09 -0.04 -0.03 0.00 -0.02 -0.02 -0.03 -0.04 0.07 18 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 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 -- 782.9335 811.9935 834.9564 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7152 0.0034 19.2616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.03 0.06 0.01 0.00 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 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 8 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 10 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 15 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.02 0.05 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.01 -0.15 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 -- 840.1827 855.6424 875.7960 Red. masses -- 2.2424 1.4325 3.2585 Frc consts -- 0.9327 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 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 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.15 -0.13 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 12 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 14 1 -0.08 0.41 0.35 0.13 -0.17 -0.17 -0.01 0.04 -0.05 15 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 16 6 0.11 -0.14 0.10 -0.04 -0.06 0.08 0.02 0.01 0.01 17 1 -0.08 -0.41 0.35 0.13 0.17 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 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 -- 924.8137 948.4840 961.8780 Red. masses -- 2.2220 3.1703 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6375 48.5479 1.5860 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 2 6 -0.02 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 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.02 -0.04 5 1 0.22 -0.24 0.07 0.22 -0.04 -0.11 -0.25 -0.10 0.20 6 1 -0.22 -0.24 -0.07 -0.22 -0.04 0.11 -0.24 0.09 0.19 7 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 8 1 0.01 0.11 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 11 1 0.05 0.11 -0.25 0.05 0.02 -0.08 0.50 -0.07 -0.15 12 1 -0.05 0.11 0.25 -0.06 0.02 0.08 0.50 0.07 -0.15 13 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 15 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 16 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 17 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.01 0.15 0.02 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 -- 962.4827 1006.9300 1012.1107 Red. masses -- 1.7850 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8723 19.5949 7.3858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -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 0.03 0.04 -0.12 0.00 0.00 0.03 -0.08 0.06 -0.05 5 1 0.51 0.13 -0.32 0.09 0.01 -0.04 -0.15 -0.03 0.27 6 1 -0.52 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 7 6 -0.01 0.02 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 8 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 9 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 1 0.08 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 11 1 0.14 -0.12 0.00 -0.24 0.01 0.03 -0.48 0.00 0.33 12 1 -0.12 -0.11 -0.01 -0.23 -0.01 0.02 0.49 0.00 -0.33 13 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 1 0.06 0.07 0.12 0.04 0.12 0.00 0.01 0.05 0.06 16 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 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 1053.6156 1071.0845 Red. masses -- 2.7677 1.9944 2.0416 Frc consts -- 1.7040 1.3045 1.3799 IR Inten -- 5.1599 5.9491 97.2649 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 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 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 8 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 11 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 12 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 15 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 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 -- 1095.2434 1111.4627 1158.0993 Red. masses -- 3.1511 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6336 0.6261 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -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 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 6 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 8 1 0.59 0.11 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 16 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 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 -- 1184.5133 1184.7520 1206.1429 Red. masses -- 1.1413 1.1723 1.8395 Frc consts -- 0.9435 0.9695 1.5767 IR Inten -- 46.9961 0.1715 208.1211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 0.01 0.00 2 6 0.02 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 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 5 1 -0.18 0.40 -0.16 0.15 -0.33 0.14 -0.10 0.23 -0.09 6 1 -0.16 -0.36 -0.15 -0.17 -0.38 -0.15 -0.10 -0.23 -0.09 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 8 1 0.00 -0.03 0.05 0.00 0.00 0.00 -0.31 0.31 -0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.01 0.01 -0.31 -0.31 -0.18 11 1 0.17 0.02 0.34 0.31 0.05 0.48 0.10 0.00 0.18 12 1 0.20 -0.02 0.39 -0.28 0.05 -0.43 0.10 0.00 0.18 13 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 14 1 -0.06 0.28 -0.19 -0.02 0.08 -0.05 0.02 -0.01 0.02 15 1 0.02 -0.03 0.05 0.00 0.10 -0.04 -0.07 0.27 -0.20 16 6 -0.01 -0.02 0.00 0.01 0.01 0.01 0.02 0.00 0.01 17 1 -0.06 -0.29 -0.19 0.01 0.04 0.03 0.02 0.01 0.02 18 1 0.02 0.02 0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 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 -- 1207.9853 1236.3025 1298.8938 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1290 3.1932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 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 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 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 -- 1307.2534 1318.6907 1371.3467 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0281 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 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 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.19 16 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 18 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 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 -- 1403.4341 1453.8157 1464.4765 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6843 IR Inten -- 2.7757 81.0218 4.2186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.04 -0.06 0.03 0.00 0.00 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 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 -0.01 6 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 -0.01 -0.04 0.03 -0.03 8 1 0.01 0.00 -0.01 0.39 -0.15 0.17 0.10 -0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 0.04 0.03 0.03 10 1 -0.01 0.00 0.01 0.39 0.15 0.17 -0.10 -0.14 -0.05 11 1 0.21 0.05 0.30 0.04 -0.03 0.27 0.01 0.00 0.00 12 1 -0.21 0.05 -0.30 0.04 0.03 0.27 -0.01 0.00 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 -0.02 0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 0.02 0.02 0.01 16 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 0.01 0.24 0.16 0.07 0.20 0.11 0.02 0.05 0.00 18 1 0.07 0.16 0.11 0.02 0.24 0.17 -0.02 0.02 -0.01 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 -- 1482.7942 1521.1314 1540.2704 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0683 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 0.09 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 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 6 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 11 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 14 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 15 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 16 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 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 -- 1559.5606 1583.0293 1601.6600 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2848 1.6183 5.5122 IR Inten -- 8.0915 7.1361 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.15 -0.12 0.16 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 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 15 1 -0.28 -0.08 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 16 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 17 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 18 1 -0.28 0.09 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 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 -- 3017.3660 3020.9953 3036.2990 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6743 5.8095 IR Inten -- 20.5680 106.8272 72.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 16 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 0.02 0.01 -0.02 0.45 0.21 -0.45 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 -- 3061.2267 3069.1600 3087.4343 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3295 7.6700 35.9460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 -0.02 0.63 0.25 0.18 0.60 0.24 0.18 15 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 16 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 -0.02 -0.62 0.24 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.06 -0.04 0.08 0.12 0.07 -0.14 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 -- 3153.4976 3159.2623 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9102 5.8044 49.5663 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -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 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 -- 3185.8106 3290.8769 3307.6187 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7645 0.0867 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -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 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 0.53 0.17 0.43 0.52 9 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.44 0.53 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 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 -0.01 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.862821782.116791902.47347 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 0.00007 Z -0.01598 -0.00007 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.6 (Joules/Mol) 121.69732 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.31 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.66 776.21 853.09 857.00 1017.81 1072.89 1126.47 1168.28 1201.31 1208.83 1231.08 1260.07 1330.60 1364.66 1383.93 1384.80 1448.75 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 4346.53 4368.55 4404.42 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 0.431402D-73 -73.365118 -168.929428 Total V=0 0.691088D+16 15.839534 36.471874 Vib (Bot) 0.913365D-87 -87.039356 -200.415523 Vib (Bot) 1 0.208395D+01 0.318888 0.734267 Vib (Bot) 2 0.165697D+01 0.219314 0.504989 Vib (Bot) 3 0.150678D+01 0.178051 0.409978 Vib (Bot) 4 0.116402D+01 0.065962 0.151883 Vib (Bot) 5 0.997612D+00 -0.001038 -0.002391 Vib (Bot) 6 0.801001D+00 -0.096367 -0.221893 Vib (Bot) 7 0.691208D+00 -0.160391 -0.369315 Vib (Bot) 8 0.492641D+00 -0.307469 -0.707975 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135128 Vib (Bot) 10 0.293817D+00 -0.531923 -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) 0.146317D+03 2.165296 4.985778 Vib (V=0) 1 0.264310D+01 0.422113 0.971952 Vib (V=0) 2 0.223076D+01 0.348454 0.802344 Vib (V=0) 3 0.208758D+01 0.319642 0.736004 Vib (V=0) 4 0.176687D+01 0.247204 0.569208 Vib (V=0) 5 0.161590D+01 0.208414 0.479891 Vib (V=0) 6 0.144425D+01 0.159642 0.367588 Vib (V=0) 7 0.135309D+01 0.131328 0.302393 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 0.640705D+06 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006942 0.000010048 -0.000001792 2 6 0.000001536 0.000011714 0.000001007 3 6 0.000022488 -0.000006319 -0.000004850 4 6 -0.000010173 -0.000012465 -0.000005650 5 1 0.000000492 0.000000554 -0.000001393 6 1 -0.000000322 -0.000001152 -0.000000512 7 6 0.000012681 -0.000028441 0.000009511 8 1 -0.000001285 -0.000002176 0.000001832 9 6 -0.000018034 0.000031281 0.000019226 10 1 0.000006417 0.000001873 -0.000004958 11 1 -0.000005365 0.000000857 -0.000002177 12 1 0.000000496 0.000000183 -0.000005864 13 6 -0.000006897 0.000005093 0.000015424 14 1 0.000007538 0.000004843 -0.000010117 15 1 0.000003525 -0.000001553 0.000000836 16 6 -0.000006611 -0.000006606 0.000008413 17 1 0.000010737 -0.000005505 -0.000007800 18 1 0.000003209 0.000001006 0.000001520 19 8 0.000017092 -0.000051278 0.000015753 20 8 0.000010825 0.000050347 0.000018106 21 6 -0.000043762 -0.000001175 -0.000039155 22 1 -0.000001167 -0.000001200 -0.000003294 23 1 -0.000010364 0.000000071 -0.000004068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051278 RMS 0.000014578 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044035 RMS 0.000006064 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 0.43945 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56555 0.56522 -0.16958 0.16957 0.14498 D67 D56 D54 R13 D3 1 -0.14493 -0.11839 0.11837 -0.11437 -0.11054 Angle between quadratic step and forces= 81.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027777 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62037 0.00000 0.00000 -0.00008 -0.00008 2.62029 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37502 -0.00001 0.00000 0.00086 0.00086 4.37588 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86318 0.00000 0.00000 -0.00001 -0.00001 2.86316 R7 2.62030 0.00001 0.00000 0.00000 0.00000 2.62029 R8 4.37627 -0.00001 0.00000 -0.00036 -0.00036 4.37591 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86312 0.00000 0.00000 0.00004 0.00004 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03576 0.00000 0.00000 -0.00002 -0.00002 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63230 -0.00002 0.00000 -0.00010 -0.00010 2.63220 R15 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R16 2.63216 -0.00001 0.00000 0.00004 0.00004 2.63220 R17 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R18 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R19 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R20 4.44354 0.00000 0.00000 -0.00238 -0.00238 4.44116 R21 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44352 -0.00001 0.00000 -0.00237 -0.00237 4.44115 R24 2.69198 -0.00004 0.00000 -0.00019 -0.00019 2.69179 R25 2.69194 -0.00004 0.00000 -0.00015 -0.00015 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 2.06736 0.00000 0.00000 0.00005 0.00005 2.06741 A2 2.09941 0.00000 0.00000 -0.00003 -0.00003 2.09938 A3 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72750 0.00000 0.00000 -0.00016 -0.00016 1.72734 A5 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A6 2.09861 0.00000 0.00000 0.00016 0.00016 2.09877 A7 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A8 1.63603 0.00000 0.00000 -0.00024 -0.00024 1.63579 A9 2.01638 0.00000 0.00000 0.00005 0.00005 2.01644 A10 1.72724 0.00000 0.00000 0.00009 0.00009 1.72733 A11 2.08088 0.00000 0.00000 -0.00007 -0.00007 2.08081 A12 2.09875 0.00000 0.00000 0.00003 0.00003 2.09878 A13 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A14 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A15 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A16 2.06745 0.00000 0.00000 -0.00004 -0.00004 2.06741 A17 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09937 0.00000 0.00000 0.00002 0.00002 2.09938 A19 1.54439 0.00000 0.00000 -0.00025 -0.00025 1.54414 A20 1.86445 0.00000 0.00000 -0.00015 -0.00015 1.86430 A21 1.86559 0.00001 0.00000 -0.00001 -0.00001 1.86557 A22 2.21834 0.00000 0.00000 0.00019 0.00019 2.21853 A23 1.99446 0.00000 0.00000 0.00006 0.00006 1.99452 A24 1.90226 -0.00001 0.00000 0.00002 0.00002 1.90228 A25 1.86417 0.00000 0.00000 0.00012 0.00012 1.86429 A26 1.54396 0.00000 0.00000 0.00018 0.00018 1.54413 A27 1.86552 0.00001 0.00000 0.00005 0.00005 1.86557 A28 2.21856 0.00000 0.00000 -0.00002 -0.00002 2.21853 A29 1.90240 -0.00001 0.00000 -0.00012 -0.00012 1.90228 A30 1.99459 0.00000 0.00000 -0.00007 -0.00007 1.99452 A31 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A32 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A33 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A35 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A36 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15588 -0.00001 0.00000 -0.00020 -0.00020 2.15568 A38 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A39 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A40 1.87938 0.00000 0.00000 0.00009 0.00009 1.87947 A41 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84427 0.00000 0.00000 0.00001 0.00001 1.84427 A44 2.15582 -0.00001 0.00000 -0.00014 -0.00014 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A49 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A50 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A51 1.91792 0.00000 0.00000 -0.00004 -0.00004 1.91789 A52 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A53 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A54 1.82349 0.00000 0.00000 0.00049 0.00049 1.82398 A55 1.82356 0.00000 0.00000 0.00042 0.00042 1.82399 D1 -1.13882 0.00000 0.00000 -0.00001 -0.00001 -1.13883 D2 -2.99643 0.00000 0.00000 0.00013 0.00013 -2.99630 D3 0.60129 0.00000 0.00000 -0.00036 -0.00036 0.60093 D4 1.75987 0.00000 0.00000 0.00005 0.00005 1.75992 D5 -0.09774 0.00000 0.00000 0.00020 0.00020 -0.09754 D6 -2.78321 0.00000 0.00000 -0.00029 -0.00029 -2.78350 D7 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D8 2.89995 0.00000 0.00000 0.00007 0.00007 2.90002 D9 -2.90013 0.00000 0.00000 0.00011 0.00011 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0.00000 0.00000 0.00002 0.00002 -1.16600 D29 1.13876 0.00000 0.00000 0.00007 0.00007 1.13883 D30 -1.76010 0.00000 0.00000 0.00017 0.00017 -1.75993 D31 2.99621 0.00000 0.00000 0.00008 0.00008 2.99629 D32 0.09734 0.00000 0.00000 0.00019 0.00019 0.09753 D33 -0.60089 0.00000 0.00000 -0.00003 -0.00003 -0.60092 D34 2.78343 0.00000 0.00000 0.00007 0.00007 2.78350 D35 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98651 D36 1.25620 0.00000 0.00000 0.00002 0.00002 1.25622 D37 -3.02080 0.00001 0.00000 0.00000 0.00000 -3.02080 D38 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D39 -0.87109 0.00000 0.00000 0.00006 0.00006 -0.87102 D40 1.13509 0.00001 0.00000 0.00005 0.00005 1.13515 D41 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D42 -2.90778 0.00000 0.00000 0.00007 0.00007 -2.90771 D43 -0.90160 0.00001 0.00000 0.00006 0.00006 -0.90154 D44 2.74997 0.00000 0.00000 0.00006 0.00006 2.75003 D45 -1.53605 0.00000 0.00000 0.00007 0.00007 -1.53598 D46 0.56910 0.00000 0.00000 0.00010 0.00010 0.56920 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0.00000 -0.00047 -0.00047 1.91000 D66 -0.09834 0.00000 0.00000 -0.00058 -0.00058 -0.09892 D67 -2.69553 0.00001 0.00000 -0.00027 -0.00027 -2.69580 D68 -1.77095 0.00000 0.00000 -0.00030 -0.00030 -1.77125 D69 2.49254 0.00000 0.00000 -0.00031 -0.00031 2.49223 D70 0.42067 0.00000 0.00000 -0.00036 -0.00036 0.42031 D71 0.00029 0.00000 0.00000 -0.00028 -0.00028 0.00001 D72 2.16041 -0.00001 0.00000 -0.00041 -0.00041 2.16000 D73 -2.08880 0.00000 0.00000 -0.00038 -0.00038 -2.08917 D74 -2.15983 0.00001 0.00000 -0.00016 -0.00016 -2.15998 D75 0.00029 0.00000 0.00000 -0.00028 -0.00028 0.00001 D76 2.03427 0.00000 0.00000 -0.00025 -0.00025 2.03402 D77 2.08942 0.00000 0.00000 -0.00023 -0.00023 2.08919 D78 -2.03365 0.00000 0.00000 -0.00035 -0.00035 -2.03400 D79 0.00033 0.00000 0.00000 -0.00032 -0.00032 0.00001 D80 -0.45487 0.00000 0.00000 0.00045 0.00045 -0.45442 D81 1.26698 0.00000 0.00000 0.00079 0.00079 1.26778 D82 1.77051 0.00000 0.00000 0.00073 0.00072 1.77123 D83 -0.42113 0.00000 0.00000 0.00080 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6,0.00000117,0.00003916,0.00000117,0.00000120,0.00000329,0.00001036,-0 .00000007,0.00000407|||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 9 minutes 38.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 21:40:14 2018.