Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5696. 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 05-Dec-2013 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %chk=H:\Comp lab - physical\Part 2\SB_EXO_TS_GUESS_2.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------------------- Exo TS optimization and freq. calculation (B3LYP, 6-31G(d)) ----------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.30662 0.69872 -0.66337 C 2.30693 -0.69806 -0.66345 C 1.37089 -1.3554 0.13407 C 0.96585 -0.7612 1.43877 C 0.96573 0.76089 1.43898 C 1.37041 1.35555 0.13437 C -0.29219 0.70512 -1.09983 C -0.29206 -0.70501 -1.0999 C -1.42499 -1.13988 -0.23846 O -2.07721 -0.00015 0.27405 C -1.42525 1.13975 -0.23843 O -1.88577 -2.2189 0.09786 O -1.88618 2.21866 0.09802 H 2.91496 1.2552 -1.39078 H 2.91559 -1.25419 -1.39085 H 1.21211 -2.4412 0.03032 H 1.69274 -1.13077 2.21549 H -0.04493 -1.14627 1.7445 H 1.69276 1.13037 2.21561 H -0.04504 1.14568 1.74507 H 1.21143 2.44137 0.03104 H 0.06589 1.34708 -1.90816 H 0.06617 -1.34689 -1.90822 Add virtual bond connecting atoms C7 and C6 Dist= 4.10D+00. Add virtual bond connecting atoms C8 and C3 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,8) 2.1705 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5221 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.1262 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.124 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4898 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.124 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.1704 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4101 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(7,22) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1147 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.3955 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.7688 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1147 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.3962 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.7679 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6953 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 92.7453 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 120.481 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 99.7921 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 115.8601 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 97.5449 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5155 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 107.3164 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 110.2467 calculate D2E/DX2 analytically ! ! A16 A(5,4,17) 109.1545 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 110.0276 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 106.2851 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5172 calculate D2E/DX2 analytically ! ! A20 A(4,5,19) 109.156 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 110.0257 calculate D2E/DX2 analytically ! ! A22 A(6,5,19) 107.3123 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 110.2487 calculate D2E/DX2 analytically ! ! A24 A(19,5,20) 106.2856 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.6933 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 92.7416 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 120.4802 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 99.8034 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 115.8575 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 97.5515 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.4358 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 99.5877 calculate D2E/DX2 analytically ! ! A33 A(6,7,22) 89.6314 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 106.9869 calculate D2E/DX2 analytically ! ! A35 A(8,7,22) 125.9794 calculate D2E/DX2 analytically ! ! A36 A(11,7,22) 120.4088 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 107.4395 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 99.5912 calculate D2E/DX2 analytically ! ! A39 A(3,8,23) 89.6199 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 106.9844 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 125.9838 calculate D2E/DX2 analytically ! ! A42 A(9,8,23) 120.4098 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 109.0521 calculate D2E/DX2 analytically ! ! A44 A(8,9,12) 134.8486 calculate D2E/DX2 analytically ! ! A45 A(10,9,12) 116.0991 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 107.9173 calculate D2E/DX2 analytically ! ! A47 A(7,11,10) 109.0506 calculate D2E/DX2 analytically ! ! A48 A(7,11,13) 134.8496 calculate D2E/DX2 analytically ! ! A49 A(10,11,13) 116.0996 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0087 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 170.3539 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -170.3382 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,15) 0.007 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.3613 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -68.5556 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,21) -168.9748 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,5) -155.3294 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,7) 101.7538 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,21) 1.3345 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.3691 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 68.5371 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 168.9511 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) 155.3231 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,8) -101.7706 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,16) -1.3567 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.878 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -87.8183 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 156.8362 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) -66.0026 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,17) 173.3011 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,18) 57.9556 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -169.4014 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,17) 69.9022 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,18) -45.4433 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) -59.3582 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) -170.6802 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,23) 68.5061 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) 61.4099 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,9) -49.9121 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,23) -170.7258 calculate D2E/DX2 analytically ! ! D32 D(16,3,8,7) 179.4019 calculate D2E/DX2 analytically ! ! D33 D(16,3,8,9) 68.0799 calculate D2E/DX2 analytically ! ! D34 D(16,3,8,23) -52.7337 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0117 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,19) -119.6401 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 124.0914 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) 119.6664 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,19) 0.0146 calculate D2E/DX2 analytically ! ! D40 D(17,4,5,20) -116.2539 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) -124.0655 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,19) 116.2827 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,20) 0.0142 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -32.8922 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) 65.9903 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,21) 169.402 calculate D2E/DX2 analytically ! ! D47 D(19,5,6,1) 87.8042 calculate D2E/DX2 analytically ! ! D48 D(19,5,6,7) -173.3132 calculate D2E/DX2 analytically ! ! D49 D(19,5,6,21) -69.9016 calculate D2E/DX2 analytically ! ! D50 D(20,5,6,1) -156.8508 calculate D2E/DX2 analytically ! ! D51 D(20,5,6,7) -57.9683 calculate D2E/DX2 analytically ! ! D52 D(20,5,6,21) 45.4434 calculate D2E/DX2 analytically ! ! D53 D(1,6,7,8) 59.3732 calculate D2E/DX2 analytically ! ! D54 D(1,6,7,11) 170.6954 calculate D2E/DX2 analytically ! ! D55 D(1,6,7,22) -68.4901 calculate D2E/DX2 analytically ! ! D56 D(5,6,7,8) -61.3938 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,11) 49.9284 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,22) 170.7429 calculate D2E/DX2 analytically ! ! D59 D(21,6,7,8) -179.3875 calculate D2E/DX2 analytically ! ! D60 D(21,6,7,11) -68.0654 calculate D2E/DX2 analytically ! ! D61 D(21,6,7,22) 52.7492 calculate D2E/DX2 analytically ! ! D62 D(6,7,8,3) -0.0075 calculate D2E/DX2 analytically ! ! D63 D(6,7,8,9) 106.1666 calculate D2E/DX2 analytically ! ! D64 D(6,7,8,23) -102.6875 calculate D2E/DX2 analytically ! ! D65 D(11,7,8,3) -106.1772 calculate D2E/DX2 analytically ! ! D66 D(11,7,8,9) -0.0031 calculate D2E/DX2 analytically ! ! D67 D(11,7,8,23) 151.1428 calculate D2E/DX2 analytically ! ! D68 D(22,7,8,3) 102.6826 calculate D2E/DX2 analytically ! ! D69 D(22,7,8,9) -151.1432 calculate D2E/DX2 analytically ! ! D70 D(22,7,8,23) 0.0026 calculate D2E/DX2 analytically ! ! D71 D(6,7,11,10) -111.101 calculate D2E/DX2 analytically ! ! D72 D(6,7,11,13) 69.0601 calculate D2E/DX2 analytically ! ! D73 D(8,7,11,10) 0.5742 calculate D2E/DX2 analytically ! ! D74 D(8,7,11,13) -179.2647 calculate D2E/DX2 analytically ! ! D75 D(22,7,11,10) 153.6449 calculate D2E/DX2 analytically ! ! D76 D(22,7,11,13) -26.194 calculate D2E/DX2 analytically ! ! D77 D(3,8,9,10) 111.1109 calculate D2E/DX2 analytically ! ! D78 D(3,8,9,12) -69.0615 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,10) -0.569 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,12) 179.2586 calculate D2E/DX2 analytically ! ! D81 D(23,8,9,10) -153.6463 calculate D2E/DX2 analytically ! ! D82 D(23,8,9,12) 26.1813 calculate D2E/DX2 analytically ! ! D83 D(8,9,10,11) 0.9282 calculate D2E/DX2 analytically ! ! D84 D(12,9,10,11) -178.9357 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,7) -0.9301 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,13) 178.9427 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 2.306624 0.698717 -0.663366 2 6 0 2.306932 -0.698055 -0.663451 3 6 0 1.370886 -1.355399 0.134066 4 6 0 0.965845 -0.761203 1.438768 5 6 0 0.965729 0.760885 1.438980 6 6 0 1.370410 1.355550 0.134373 7 6 0 -0.292194 0.705117 -1.099830 8 6 0 -0.292055 -0.705013 -1.099895 9 6 0 -1.424990 -1.139883 -0.238459 10 8 0 -2.077213 -0.000149 0.274046 11 6 0 -1.425245 1.139746 -0.238427 12 8 0 -1.885773 -2.218899 0.097861 13 8 0 -1.886181 2.218655 0.098024 14 1 0 2.914958 1.255199 -1.390781 15 1 0 2.915594 -1.254190 -1.390852 16 1 0 1.212110 -2.441204 0.030315 17 1 0 1.692742 -1.130770 2.215486 18 1 0 -0.044932 -1.146267 1.744495 19 1 0 1.692763 1.130374 2.215610 20 1 0 -0.045040 1.145675 1.745067 21 1 0 1.211427 2.441366 0.031038 22 1 0 0.065889 1.347075 -1.908163 23 1 0 0.066169 -1.346888 -1.908219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396772 0.000000 3 C 2.393929 1.394388 0.000000 4 C 2.889294 2.494359 1.489756 0.000000 5 C 2.494338 2.889212 2.519050 1.522088 0.000000 6 C 1.394387 2.393928 2.710949 2.519080 1.489763 7 C 2.635222 2.985762 2.921311 3.190178 2.833908 8 C 2.985657 2.635387 2.170492 2.833775 3.190104 9 C 4.181619 3.781940 2.828806 2.944925 3.484574 10 O 4.537090 4.537257 3.707517 3.346040 3.346004 11 C 3.781789 4.181782 3.766012 3.484810 2.945163 12 O 5.164121 4.524526 3.369387 3.471978 4.336909 13 O 4.524328 5.164227 4.835664 4.337188 3.472268 14 H 1.099489 2.171153 3.394781 3.983876 3.471511 15 H 2.171158 1.099485 2.172957 3.471499 3.983773 16 H 3.396801 2.172214 1.102246 2.206080 3.506910 17 H 3.465785 2.975357 2.118103 1.126166 2.170223 18 H 3.838174 3.395639 2.154474 1.124017 2.179909 19 H 2.975173 3.465451 3.258143 2.170243 1.126168 20 H 3.395680 3.838238 3.294775 2.179883 1.124014 21 H 2.172206 3.396824 3.801508 3.506916 2.206056 22 H 2.644009 3.279350 3.630025 4.056686 3.515209 23 H 3.279298 2.644135 2.423487 3.514935 4.056557 6 7 8 9 10 6 C 0.000000 7 C 2.170385 0.000000 8 C 2.921152 1.410130 0.000000 9 C 3.765694 2.330067 1.488195 0.000000 10 O 3.707227 2.360345 2.360368 1.409628 0.000000 11 C 2.828646 1.488194 2.330104 2.279629 1.409628 12 O 4.835364 3.538902 2.503279 1.220536 2.233952 13 O 3.369222 2.503287 3.538938 3.406713 2.233958 14 H 2.172969 3.266966 3.769878 5.089147 5.410113 15 H 3.394797 3.770077 3.267302 4.492410 5.410418 16 H 3.801477 3.665992 2.560126 2.952960 4.103389 17 H 3.258330 4.278057 3.887472 3.967642 4.388628 18 H 3.294658 3.402785 2.889001 2.415928 2.757893 19 H 2.118056 3.887549 4.277934 4.571313 4.388675 20 H 2.154503 2.889397 3.402921 3.326021 2.757996 21 H 1.102248 2.560137 3.665947 4.455184 4.103072 22 H 2.423592 1.092582 2.234387 3.345981 3.342145 23 H 3.629931 2.234422 1.092573 2.248223 3.342166 11 12 13 14 15 11 C 0.000000 12 O 3.406710 0.000000 13 O 1.220535 4.437554 0.000000 14 H 4.492061 6.110027 5.118176 0.000000 15 H 5.089391 5.118599 6.110192 2.509389 0.000000 16 H 4.455454 3.106584 5.596274 4.310754 2.516064 17 H 4.571518 4.298154 5.339568 4.493531 3.810023 18 H 3.326124 2.692701 4.174178 4.935377 4.313556 19 H 3.967916 5.339327 4.298531 3.809908 4.493109 20 H 2.416454 4.173960 2.693295 4.313598 4.935453 21 H 2.952772 5.595997 3.106326 2.516064 4.310811 22 H 2.248218 4.533132 2.931726 2.897123 3.892943 23 H 3.346023 2.931695 4.533186 3.892839 2.897496 16 17 18 19 20 16 H 0.000000 17 H 2.592917 0.000000 18 H 2.489062 1.800440 0.000000 19 H 4.214583 2.261144 2.902521 0.000000 20 H 4.169712 2.902306 2.291942 1.800446 0.000000 21 H 4.882570 4.214692 4.169590 2.592825 2.489060 22 H 4.407105 5.078469 4.423906 4.438376 3.660459 23 H 2.503722 4.438174 3.659906 5.078248 4.423996 21 22 23 21 H 0.000000 22 H 2.504043 0.000000 23 H 4.407176 2.693963 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.306624 -0.698717 -0.663366 2 6 0 -2.306932 0.698055 -0.663451 3 6 0 -1.370886 1.355399 0.134066 4 6 0 -0.965845 0.761203 1.438768 5 6 0 -0.965729 -0.760885 1.438980 6 6 0 -1.370410 -1.355550 0.134373 7 6 0 0.292194 -0.705117 -1.099830 8 6 0 0.292055 0.705013 -1.099895 9 6 0 1.424990 1.139883 -0.238459 10 8 0 2.077213 0.000149 0.274046 11 6 0 1.425245 -1.139746 -0.238427 12 8 0 1.885773 2.218899 0.097861 13 8 0 1.886181 -2.218655 0.098024 14 1 0 -2.914958 -1.255199 -1.390781 15 1 0 -2.915594 1.254190 -1.390852 16 1 0 -1.212110 2.441204 0.030315 17 1 0 -1.692742 1.130770 2.215486 18 1 0 0.044932 1.146267 1.744495 19 1 0 -1.692763 -1.130374 2.215610 20 1 0 0.045040 -1.145675 1.745067 21 1 0 -1.211427 -2.441366 0.031038 22 1 0 -0.065889 -1.347075 -1.908163 23 1 0 -0.066169 1.346888 -1.908219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200993 0.8808319 0.6753968 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6446050450 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= 215 RedAO= T EigKep= 6.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.667308510 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.82D-02 8.60D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.23D-04 4.89D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.30D-06 3.14D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.04D-09 1.35D-05. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-12 2.49D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.49D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 401 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) (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) (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 -- -19.19953 -19.14812 -19.14811 -10.32827 -10.32825 Alpha occ. eigenvalues -- -10.23690 -10.23688 -10.23269 -10.23220 -10.21414 Alpha occ. eigenvalues -- -10.21359 -10.21295 -10.21272 -1.11784 -1.04913 Alpha occ. eigenvalues -- -1.00615 -0.88309 -0.81674 -0.77586 -0.77430 Alpha occ. eigenvalues -- -0.68318 -0.63782 -0.62540 -0.60822 -0.57444 Alpha occ. eigenvalues -- -0.53858 -0.50940 -0.49984 -0.48772 -0.46005 Alpha occ. eigenvalues -- -0.45535 -0.44644 -0.43825 -0.43437 -0.42511 Alpha occ. eigenvalues -- -0.42180 -0.40698 -0.39231 -0.37522 -0.36657 Alpha occ. eigenvalues -- -0.35436 -0.34738 -0.31013 -0.30023 -0.26825 Alpha occ. eigenvalues -- -0.25939 -0.24843 Alpha virt. eigenvalues -- -0.07478 -0.05268 0.02759 0.03765 0.06335 Alpha virt. eigenvalues -- 0.09142 0.09467 0.10288 0.11816 0.11831 Alpha virt. eigenvalues -- 0.14671 0.15009 0.16475 0.16833 0.18337 Alpha virt. eigenvalues -- 0.18632 0.20981 0.21566 0.22736 0.24224 Alpha virt. eigenvalues -- 0.27817 0.27974 0.31481 0.31860 0.38202 Alpha virt. eigenvalues -- 0.40628 0.42047 0.45317 0.45594 0.47179 Alpha virt. eigenvalues -- 0.49585 0.50703 0.53047 0.53480 0.53849 Alpha virt. eigenvalues -- 0.55346 0.58179 0.58850 0.60214 0.61779 Alpha virt. eigenvalues -- 0.62767 0.63140 0.64834 0.65625 0.66904 Alpha virt. eigenvalues -- 0.69713 0.70119 0.74152 0.76343 0.77142 Alpha virt. eigenvalues -- 0.77979 0.79360 0.80135 0.80567 0.81250 Alpha virt. eigenvalues -- 0.81679 0.82139 0.83122 0.84670 0.85382 Alpha virt. eigenvalues -- 0.85607 0.87571 0.89076 0.90744 0.93187 Alpha virt. eigenvalues -- 0.93641 0.96995 0.99198 0.99302 1.01847 Alpha virt. eigenvalues -- 1.04164 1.06571 1.08681 1.10275 1.10910 Alpha virt. eigenvalues -- 1.16136 1.16630 1.18240 1.21727 1.23648 Alpha virt. eigenvalues -- 1.25579 1.30233 1.33046 1.35120 1.39779 Alpha virt. eigenvalues -- 1.39886 1.43230 1.44033 1.47997 1.48354 Alpha virt. eigenvalues -- 1.48472 1.50489 1.51130 1.62464 1.63300 Alpha virt. eigenvalues -- 1.70234 1.71154 1.72262 1.73905 1.76388 Alpha virt. eigenvalues -- 1.76529 1.80068 1.81528 1.81609 1.84070 Alpha virt. eigenvalues -- 1.85401 1.86521 1.87014 1.87838 1.89776 Alpha virt. eigenvalues -- 1.94199 1.95164 1.97664 1.99162 2.02472 Alpha virt. eigenvalues -- 2.03044 2.04949 2.05460 2.07142 2.13515 Alpha virt. eigenvalues -- 2.13581 2.15975 2.21842 2.22117 2.26671 Alpha virt. eigenvalues -- 2.26723 2.28382 2.30267 2.31494 2.33078 Alpha virt. eigenvalues -- 2.37683 2.40094 2.42079 2.44987 2.48118 Alpha virt. eigenvalues -- 2.52390 2.54838 2.58488 2.63310 2.64324 Alpha virt. eigenvalues -- 2.65395 2.66278 2.66901 2.69083 2.70845 Alpha virt. eigenvalues -- 2.71840 2.76050 2.80802 2.87477 2.91663 Alpha virt. eigenvalues -- 2.99448 3.01927 3.11669 3.12726 3.20975 Alpha virt. eigenvalues -- 4.05602 4.12197 4.12927 4.20300 4.23141 Alpha virt. eigenvalues -- 4.32114 4.39492 4.40087 4.49629 4.55022 Alpha virt. eigenvalues -- 4.60064 4.76308 4.97901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908183 0.548123 -0.038174 -0.029764 -0.032902 0.513944 2 C 0.548123 4.908130 0.513962 -0.032902 -0.029759 -0.038180 3 C -0.038174 0.513962 4.991815 0.383947 -0.036925 -0.024105 4 C -0.029764 -0.032902 0.383947 5.099839 0.319586 -0.036915 5 C -0.032902 -0.029759 -0.036925 0.319586 5.099832 0.383938 6 C 0.513944 -0.038180 -0.024105 -0.036915 0.383938 4.991839 7 C -0.021958 -0.036637 -0.021849 -0.012692 -0.008587 0.127318 8 C -0.036652 -0.021942 0.127312 -0.008583 -0.012699 -0.021850 9 C 0.000765 0.000835 -0.004712 -0.006537 0.000981 -0.000220 10 O -0.000016 -0.000016 -0.001367 0.000969 0.000974 -0.001370 11 C 0.000836 0.000765 -0.000217 0.000981 -0.006535 -0.004714 12 O 0.000002 0.000169 -0.000879 -0.004922 0.000049 0.000018 13 O 0.000169 0.000002 0.000018 0.000049 -0.004916 -0.000880 14 H 0.370386 -0.046124 0.005479 -0.000160 0.005022 -0.048842 15 H -0.046126 0.370384 -0.048843 0.005022 -0.000160 0.005480 16 H 0.006117 -0.037512 0.364653 -0.044377 0.005182 0.000228 17 H 0.002019 -0.005659 -0.038944 0.372965 -0.034206 0.002169 18 H 0.000773 0.003856 -0.033689 0.359657 -0.030283 0.001975 19 H -0.005661 0.002021 0.002167 -0.034201 0.372964 -0.038945 20 H 0.003856 0.000773 0.001977 -0.030286 0.359668 -0.033684 21 H -0.037510 0.006116 0.000228 0.005182 -0.044378 0.364655 22 H -0.006958 -0.000326 0.001416 0.000135 0.001402 -0.016224 23 H -0.000325 -0.006956 -0.016220 0.001401 0.000135 0.001416 7 8 9 10 11 12 1 C -0.021958 -0.036652 0.000765 -0.000016 0.000836 0.000002 2 C -0.036637 -0.021942 0.000835 -0.000016 0.000765 0.000169 3 C -0.021849 0.127312 -0.004712 -0.001367 -0.000217 -0.000879 4 C -0.012692 -0.008583 -0.006537 0.000969 0.000981 -0.004922 5 C -0.008587 -0.012699 0.000981 0.000974 -0.006535 0.000049 6 C 0.127318 -0.021850 -0.000220 -0.001370 -0.004714 0.000018 7 C 5.415918 0.346518 -0.025120 -0.090836 0.303217 0.002989 8 C 0.346518 5.415896 0.303248 -0.090844 -0.025114 -0.066259 9 C -0.025120 0.303248 4.368928 0.208798 -0.024133 0.576232 10 O -0.090836 -0.090844 0.208798 8.371673 0.208798 -0.076257 11 C 0.303217 -0.025114 -0.024133 0.208798 4.368911 0.000604 12 O 0.002989 -0.066259 0.576232 -0.076257 0.000604 8.029295 13 O -0.066260 0.002989 0.000604 -0.076257 0.576263 -0.000044 14 H 0.000834 -0.000083 0.000009 0.000000 -0.000042 0.000000 15 H -0.000084 0.000835 -0.000042 0.000000 0.000009 -0.000001 16 H 0.001788 -0.016044 -0.000143 0.000075 -0.000018 0.002834 17 H 0.000125 0.002641 0.000267 0.000029 -0.000070 -0.000023 18 H 0.001408 -0.011768 0.010729 -0.000440 -0.000319 0.005619 19 H 0.002640 0.000125 -0.000070 0.000029 0.000267 -0.000002 20 H -0.011754 0.001408 -0.000320 -0.000437 0.010717 -0.000017 21 H -0.016044 0.001788 -0.000018 0.000075 -0.000143 0.000000 22 H 0.367249 -0.030499 0.003728 0.002243 -0.027366 -0.000023 23 H -0.030494 0.367248 -0.027365 0.002242 0.003727 -0.000001 13 14 15 16 17 18 1 C 0.000169 0.370386 -0.046126 0.006117 0.002019 0.000773 2 C 0.000002 -0.046124 0.370384 -0.037512 -0.005659 0.003856 3 C 0.000018 0.005479 -0.048843 0.364653 -0.038944 -0.033689 4 C 0.000049 -0.000160 0.005022 -0.044377 0.372965 0.359657 5 C -0.004916 0.005022 -0.000160 0.005182 -0.034206 -0.030283 6 C -0.000880 -0.048842 0.005480 0.000228 0.002169 0.001975 7 C -0.066260 0.000834 -0.000084 0.001788 0.000125 0.001408 8 C 0.002989 -0.000083 0.000835 -0.016044 0.002641 -0.011768 9 C 0.000604 0.000009 -0.000042 -0.000143 0.000267 0.010729 10 O -0.076257 0.000000 0.000000 0.000075 0.000029 -0.000440 11 C 0.576263 -0.000042 0.000009 -0.000018 -0.000070 -0.000319 12 O -0.000044 0.000000 -0.000001 0.002834 -0.000023 0.005619 13 O 8.029254 -0.000001 0.000000 0.000000 -0.000002 -0.000017 14 H -0.000001 0.581255 -0.006564 -0.000114 0.000001 0.000014 15 H 0.000000 -0.006564 0.581265 -0.006249 -0.000049 -0.000162 16 H 0.000000 -0.000114 -0.006249 0.557273 -0.001408 -0.001127 17 H -0.000002 0.000001 -0.000049 -0.001408 0.578732 -0.031512 18 H -0.000017 0.000014 -0.000162 -0.001127 -0.031512 0.545764 19 H -0.000023 -0.000049 0.000001 -0.000115 -0.013724 0.003988 20 H 0.005610 -0.000162 0.000014 -0.000154 0.003987 -0.010406 21 H 0.002836 -0.006248 -0.000114 0.000000 -0.000115 -0.000154 22 H -0.000001 0.001213 -0.000016 -0.000046 0.000008 -0.000032 23 H -0.000023 -0.000016 0.001212 -0.001040 -0.000062 0.000252 19 20 21 22 23 1 C -0.005661 0.003856 -0.037510 -0.006958 -0.000325 2 C 0.002021 0.000773 0.006116 -0.000326 -0.006956 3 C 0.002167 0.001977 0.000228 0.001416 -0.016220 4 C -0.034201 -0.030286 0.005182 0.000135 0.001401 5 C 0.372964 0.359668 -0.044378 0.001402 0.000135 6 C -0.038945 -0.033684 0.364655 -0.016224 0.001416 7 C 0.002640 -0.011754 -0.016044 0.367249 -0.030494 8 C 0.000125 0.001408 0.001788 -0.030499 0.367248 9 C -0.000070 -0.000320 -0.000018 0.003728 -0.027365 10 O 0.000029 -0.000437 0.000075 0.002243 0.002242 11 C 0.000267 0.010717 -0.000143 -0.027366 0.003727 12 O -0.000002 -0.000017 0.000000 -0.000023 -0.000001 13 O -0.000023 0.005610 0.002836 -0.000001 -0.000023 14 H -0.000049 -0.000162 -0.006248 0.001213 -0.000016 15 H 0.000001 0.000014 -0.000114 -0.000016 0.001212 16 H -0.000115 -0.000154 0.000000 -0.000046 -0.001040 17 H -0.013724 0.003987 -0.000115 0.000008 -0.000062 18 H 0.003988 -0.010406 -0.000154 -0.000032 0.000252 19 H 0.578724 -0.031510 -0.001407 -0.000062 0.000008 20 H -0.031510 0.545764 -0.001129 0.000252 -0.000032 21 H -0.001407 -0.001129 0.557266 -0.001040 -0.000046 22 H -0.000062 0.000252 -0.001040 0.523933 -0.002979 23 H 0.000008 -0.000032 -0.000046 -0.002979 0.523918 Mulliken charges: 1 1 C -0.099127 2 C -0.099124 3 C -0.127052 4 C -0.308392 5 C -0.308383 6 C -0.127053 7 C -0.227688 8 C -0.227669 9 C 0.613556 10 O -0.458065 11 C 0.613577 12 O -0.469382 13 O -0.469371 14 H 0.144192 15 H 0.144187 16 H 0.170197 17 H 0.162828 18 H 0.185874 19 H 0.162835 20 H 0.185863 21 H 0.170202 22 H 0.183994 23 H 0.184000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045065 2 C 0.045063 3 C 0.043145 4 C 0.040310 5 C 0.040315 6 C 0.043149 7 C -0.043694 8 C -0.043669 9 C 0.613556 10 O -0.458065 11 C 0.613577 12 O -0.469382 13 O -0.469371 APT charges: 1 1 C -0.484018 2 C -0.483999 3 C -0.602849 4 C -0.888062 5 C -0.888083 6 C -0.602918 7 C -0.563432 8 C -0.563424 9 C -0.391424 10 O -0.104782 11 C -0.391442 12 O 0.364123 13 O 0.364176 14 H 0.649490 15 H 0.649548 16 H 0.499975 17 H 0.599152 18 H 0.319403 19 H 0.599147 20 H 0.319462 21 H 0.500004 22 H 0.549980 23 H 0.549974 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.165472 2 C 0.165549 3 C -0.102874 4 C 0.030493 5 C 0.030526 6 C -0.102915 7 C -0.013453 8 C -0.013451 9 C -0.391424 10 O -0.104782 11 C -0.391442 12 O 0.364123 13 O 0.364176 Electronic spatial extent (au): = 1860.7932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9071 Y= -0.0006 Z= -1.6682 Tot= 6.1382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6979 YY= -81.8861 ZZ= -68.7237 XY= -0.0003 XZ= -1.3967 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9287 YY= -4.1168 ZZ= 9.0455 XY= -0.0003 XZ= -1.3967 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7444 YYY= -0.0067 ZZZ= 1.3407 XYY= -27.8024 XXY= 0.0048 XXZ= -10.6751 XZZ= 0.6422 YZZ= -0.0005 YYZ= -5.1999 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.0340 YYYY= -835.8941 ZZZZ= -406.0263 XXXY= 0.0035 XXXZ= 10.5305 YYYX= -0.0031 YYYZ= 0.0000 ZZZX= 3.6799 ZZZY= 0.0005 XXYY= -367.3449 XXZZ= -247.2540 YYZZ= -187.7255 XXYZ= 0.0031 YYXZ= 1.3694 ZZXY= 0.0002 N-N= 8.206446050450D+02 E-N=-3.068414058054D+03 KE= 6.069042598616D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 226.731 -0.002 236.106 4.661 -0.002 136.627 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 0.020349937 -0.004606813 -0.003247715 2 6 0.020335806 0.004611749 -0.003256881 3 6 -0.013673011 -0.013475267 -0.014772147 4 6 -0.007826178 -0.020848529 0.028024519 5 6 -0.007825242 0.020838530 0.028026202 6 6 -0.013671357 0.013485413 -0.014770229 7 6 0.001527552 0.016521160 0.004367352 8 6 0.001515687 -0.016522137 0.004379435 9 6 -0.034832740 -0.017496813 0.011756205 10 8 0.027672768 0.000005785 -0.012250801 11 6 -0.034826237 0.017483442 0.011789155 12 8 0.023881866 0.015430478 -0.016243590 13 8 0.023880876 -0.015428109 -0.016255068 14 1 -0.006114717 -0.004302489 0.003747159 15 1 -0.006121647 0.004300216 0.003738659 16 1 0.004733212 0.008918733 0.001386823 17 1 -0.011661988 0.002920551 -0.010957005 18 1 0.018839645 0.002377892 -0.001967599 19 1 -0.011666187 -0.002922483 -0.010954176 20 1 0.018833928 -0.002371190 -0.001976953 21 1 0.004726356 -0.008921001 0.001374455 22 1 -0.009037273 -0.005649520 0.004034944 23 1 -0.009041053 0.005650401 0.004027258 ------------------------------------------------------------------- Cartesian Forces: Max 0.034832740 RMS 0.013965372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027138417 RMS 0.006551717 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 --- -0.03075 0.00106 0.00215 0.00514 0.00935 Eigenvalues --- 0.01416 0.01418 0.01464 0.01645 0.01775 Eigenvalues --- 0.02069 0.02358 0.02974 0.03465 0.03475 Eigenvalues --- 0.03621 0.03832 0.03917 0.04120 0.04347 Eigenvalues --- 0.04695 0.04707 0.05175 0.05347 0.07215 Eigenvalues --- 0.07329 0.07618 0.07957 0.08388 0.09081 Eigenvalues --- 0.10574 0.10902 0.11855 0.11975 0.12745 Eigenvalues --- 0.12899 0.14982 0.17884 0.18315 0.22928 Eigenvalues --- 0.24132 0.26468 0.26800 0.27242 0.27728 Eigenvalues --- 0.28071 0.29042 0.29102 0.29415 0.31162 Eigenvalues --- 0.31859 0.32893 0.32969 0.33378 0.33424 Eigenvalues --- 0.34768 0.34902 0.35372 0.40132 0.41386 Eigenvalues --- 0.44575 0.80623 0.81905 Eigenvectors required to have negative eigenvalues: R15 R7 D67 D69 D5 1 0.54245 0.54234 0.15174 -0.15171 -0.14408 D11 D14 D8 D17 D44 1 0.14407 0.13870 -0.13870 -0.13828 0.13826 RFO step: Lambda0=1.459870672D-03 Lambda=-2.18858336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03143027 RMS(Int)= 0.00072627 Iteration 2 RMS(Cart)= 0.00075626 RMS(Int)= 0.00017325 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00017325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63952 -0.00591 0.00000 0.00751 0.00738 2.64690 R2 2.63501 0.01068 0.00000 -0.00357 -0.00363 2.63138 R3 2.07773 -0.00804 0.00000 -0.01867 -0.01867 2.05906 R4 2.63501 0.01068 0.00000 -0.00358 -0.00364 2.63137 R5 2.07773 -0.00804 0.00000 -0.01867 -0.01867 2.05906 R6 2.81523 0.01369 0.00000 0.03431 0.03431 2.84954 R7 4.10163 0.00506 0.00000 0.15689 0.15693 4.25856 R8 2.08294 -0.00960 0.00000 -0.02366 -0.02366 2.05929 R9 2.87633 0.01626 0.00000 0.04890 0.04889 2.92522 R10 2.12815 -0.01604 0.00000 -0.04579 -0.04579 2.08236 R11 2.12408 -0.01829 0.00000 -0.05006 -0.05006 2.07403 R12 2.81524 0.01369 0.00000 0.03431 0.03431 2.84955 R13 2.12815 -0.01605 0.00000 -0.04579 -0.04579 2.08236 R14 2.12408 -0.01828 0.00000 -0.05005 -0.05005 2.07403 R15 4.10143 0.00505 0.00000 0.15684 0.15688 4.25831 R16 2.08295 -0.00960 0.00000 -0.02366 -0.02366 2.05929 R17 2.66476 0.00650 0.00000 -0.01837 -0.01819 2.64657 R18 2.81228 -0.00986 0.00000 -0.01728 -0.01727 2.79501 R19 2.06468 -0.00926 0.00000 -0.02065 -0.02065 2.04403 R20 2.81228 -0.00987 0.00000 -0.01731 -0.01729 2.79499 R21 2.06466 -0.00926 0.00000 -0.02064 -0.02064 2.04403 R22 2.66381 -0.00275 0.00000 -0.01439 -0.01443 2.64938 R23 2.30648 -0.02713 0.00000 -0.03108 -0.03108 2.27540 R24 2.66381 -0.00275 0.00000 -0.01441 -0.01444 2.64937 R25 2.30648 -0.02714 0.00000 -0.03108 -0.03108 2.27540 A1 2.06149 0.00131 0.00000 0.00723 0.00712 2.06861 A2 2.10130 -0.00100 0.00000 -0.00677 -0.00700 2.09430 A3 2.10781 -0.00071 0.00000 -0.00569 -0.00590 2.10191 A4 2.06149 0.00132 0.00000 0.00724 0.00713 2.06862 A5 2.10131 -0.00101 0.00000 -0.00678 -0.00701 2.09430 A6 2.10780 -0.00071 0.00000 -0.00569 -0.00590 2.10190 A7 2.08908 -0.00023 0.00000 -0.00069 -0.00055 2.08853 A8 1.61871 0.00216 0.00000 0.01627 0.01623 1.63494 A9 2.10279 -0.00055 0.00000 -0.00528 -0.00542 2.09737 A10 1.74170 0.00174 0.00000 -0.00978 -0.00993 1.73177 A11 2.02214 -0.00084 0.00000 0.00262 0.00259 2.02473 A12 1.70248 0.00021 0.00000 0.00135 0.00153 1.70401 A13 1.98122 -0.00328 0.00000 -0.00746 -0.00751 1.97371 A14 1.87302 -0.00026 0.00000 -0.00861 -0.00860 1.86442 A15 1.92417 0.00082 0.00000 0.00419 0.00419 1.92836 A16 1.90511 0.00270 0.00000 0.00447 0.00447 1.90957 A17 1.92034 0.00248 0.00000 0.01744 0.01739 1.93773 A18 1.85502 -0.00248 0.00000 -0.01107 -0.01110 1.84392 A19 1.98125 -0.00328 0.00000 -0.00746 -0.00751 1.97374 A20 1.90513 0.00269 0.00000 0.00445 0.00445 1.90958 A21 1.92031 0.00248 0.00000 0.01745 0.01740 1.93771 A22 1.87295 -0.00026 0.00000 -0.00860 -0.00859 1.86436 A23 1.92420 0.00082 0.00000 0.00418 0.00419 1.92839 A24 1.85503 -0.00247 0.00000 -0.01106 -0.01110 1.84393 A25 2.08904 -0.00023 0.00000 -0.00070 -0.00056 2.08849 A26 1.61865 0.00216 0.00000 0.01630 0.01626 1.63491 A27 2.10278 -0.00055 0.00000 -0.00527 -0.00541 2.09737 A28 1.74190 0.00174 0.00000 -0.00980 -0.00996 1.73194 A29 2.02209 -0.00084 0.00000 0.00264 0.00261 2.02470 A30 1.70259 0.00020 0.00000 0.00129 0.00147 1.70407 A31 1.87511 0.00010 0.00000 -0.00481 -0.00475 1.87036 A32 1.73813 0.00109 0.00000 -0.00353 -0.00343 1.73470 A33 1.56436 0.00157 0.00000 0.00400 0.00401 1.56837 A34 1.86727 0.00214 0.00000 0.00537 0.00525 1.87252 A35 2.19875 -0.00189 0.00000 0.00271 0.00274 2.20149 A36 2.10153 -0.00179 0.00000 -0.00664 -0.00662 2.09491 A37 1.87517 0.00009 0.00000 -0.00487 -0.00481 1.87036 A38 1.73819 0.00109 0.00000 -0.00351 -0.00341 1.73478 A39 1.56416 0.00158 0.00000 0.00405 0.00406 1.56822 A40 1.86723 0.00215 0.00000 0.00540 0.00528 1.87251 A41 2.19883 -0.00189 0.00000 0.00268 0.00271 2.20154 A42 2.10155 -0.00179 0.00000 -0.00666 -0.00664 2.09491 A43 1.90332 -0.00751 0.00000 -0.01336 -0.01358 1.88973 A44 2.35355 -0.01732 0.00000 -0.05902 -0.05901 2.29454 A45 2.02631 0.02483 0.00000 0.07243 0.07242 2.09873 A46 1.88351 0.01067 0.00000 0.01518 0.01495 1.89846 A47 1.90329 -0.00751 0.00000 -0.01334 -0.01357 1.88972 A48 2.35357 -0.01732 0.00000 -0.05904 -0.05903 2.29454 A49 2.02632 0.02483 0.00000 0.07244 0.07242 2.09874 D1 0.00015 0.00000 0.00000 -0.00007 -0.00007 0.00008 D2 2.97324 -0.00273 0.00000 -0.03527 -0.03535 2.93789 D3 -2.97296 0.00272 0.00000 0.03517 0.03525 -2.93771 D4 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D5 0.59972 0.00501 0.00000 0.00414 0.00419 0.60391 D6 -1.19652 0.00174 0.00000 0.00597 0.00620 -1.19032 D7 -2.94917 0.00027 0.00000 -0.00461 -0.00448 -2.95364 D8 -2.71101 0.00224 0.00000 -0.03134 -0.03138 -2.74239 D9 1.77594 -0.00103 0.00000 -0.02951 -0.02938 1.74655 D10 0.02329 -0.00249 0.00000 -0.04009 -0.04005 -0.01676 D11 -0.59985 -0.00501 0.00000 -0.00405 -0.00411 -0.60396 D12 1.19620 -0.00173 0.00000 -0.00587 -0.00609 1.19011 D13 2.94875 -0.00026 0.00000 0.00476 0.00463 2.95338 D14 2.71090 -0.00224 0.00000 0.03139 0.03144 2.74233 D15 -1.77623 0.00103 0.00000 0.02957 0.02945 -1.74678 D16 -0.02368 0.00250 0.00000 0.04020 0.04017 0.01649 D17 0.57383 0.00336 0.00000 -0.00072 -0.00066 0.57317 D18 -1.53272 0.00219 0.00000 0.00425 0.00421 -1.52851 D19 2.73731 0.00484 0.00000 0.01998 0.01995 2.75726 D20 -1.15196 -0.00018 0.00000 -0.01385 -0.01368 -1.16564 D21 3.02467 -0.00135 0.00000 -0.00888 -0.00880 3.01587 D22 1.01152 0.00130 0.00000 0.00685 0.00694 1.01845 D23 -2.95661 -0.00111 0.00000 -0.01089 -0.01082 -2.96743 D24 1.22002 -0.00228 0.00000 -0.00592 -0.00595 1.21407 D25 -0.79313 0.00037 0.00000 0.00981 0.00979 -0.78334 D26 -1.03600 0.00229 0.00000 0.01301 0.01291 -1.02308 D27 -2.97893 -0.00052 0.00000 0.01001 0.00997 -2.96896 D28 1.19566 0.00090 0.00000 0.01633 0.01627 1.21193 D29 1.07180 0.00282 0.00000 0.01448 0.01442 1.08622 D30 -0.87113 0.00001 0.00000 0.01148 0.01148 -0.85965 D31 -2.97973 0.00143 0.00000 0.01780 0.01778 -2.96195 D32 3.13115 0.00242 0.00000 0.01521 0.01513 -3.13690 D33 1.18822 -0.00039 0.00000 0.01220 0.01219 1.20041 D34 -0.92038 0.00103 0.00000 0.01853 0.01849 -0.90189 D35 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00018 D36 -2.08811 0.00057 0.00000 0.01259 0.01259 -2.07552 D37 2.16580 0.00059 0.00000 0.01347 0.01343 2.17924 D38 2.08857 -0.00057 0.00000 -0.01265 -0.01265 2.07592 D39 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00022 D40 -2.02901 0.00002 0.00000 0.00084 0.00081 -2.02820 D41 -2.16535 -0.00059 0.00000 -0.01352 -0.01349 -2.17884 D42 2.02952 -0.00002 0.00000 -0.00090 -0.00087 2.02864 D43 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00022 D44 -0.57408 -0.00336 0.00000 0.00074 0.00067 -0.57340 D45 1.15175 0.00019 0.00000 0.01388 0.01371 1.16545 D46 2.95662 0.00111 0.00000 0.01084 0.01078 2.96740 D47 1.53247 -0.00219 0.00000 -0.00425 -0.00421 1.52826 D48 -3.02489 0.00135 0.00000 0.00890 0.00882 -3.01607 D49 -1.22001 0.00228 0.00000 0.00586 0.00589 -1.21412 D50 -2.73756 -0.00484 0.00000 -0.01997 -0.01995 -2.75751 D51 -1.01174 -0.00130 0.00000 -0.00683 -0.00692 -1.01865 D52 0.79314 -0.00038 0.00000 -0.00987 -0.00985 0.78329 D53 1.03626 -0.00229 0.00000 -0.01303 -0.01293 1.02333 D54 2.97920 0.00052 0.00000 -0.01005 -0.01002 2.96918 D55 -1.19538 -0.00090 0.00000 -0.01638 -0.01631 -1.21169 D56 -1.07152 -0.00282 0.00000 -0.01450 -0.01443 -1.08595 D57 0.87142 -0.00001 0.00000 -0.01152 -0.01152 0.85990 D58 2.98003 -0.00143 0.00000 -0.01784 -0.01781 2.96221 D59 -3.13090 -0.00242 0.00000 -0.01522 -0.01514 3.13714 D60 -1.18796 0.00038 0.00000 -0.01224 -0.01223 -1.20019 D61 0.92065 -0.00103 0.00000 -0.01856 -0.01852 0.90212 D62 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D63 1.85296 0.00216 0.00000 -0.00369 -0.00363 1.84933 D64 -1.79223 -0.00125 0.00000 -0.00270 -0.00277 -1.79500 D65 -1.85314 -0.00216 0.00000 0.00371 0.00365 -1.84949 D66 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D67 2.63794 -0.00340 0.00000 0.00100 0.00088 2.63882 D68 1.79215 0.00125 0.00000 0.00271 0.00278 1.79493 D69 -2.63795 0.00341 0.00000 -0.00098 -0.00086 -2.63880 D70 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D71 -1.93908 0.00084 0.00000 0.02913 0.02916 -1.90992 D72 1.20533 -0.00099 0.00000 0.00494 0.00528 1.21060 D73 0.01002 0.00203 0.00000 0.02412 0.02420 0.03423 D74 -3.12876 0.00020 0.00000 -0.00007 0.00032 -3.12844 D75 2.68161 -0.00127 0.00000 0.02803 0.02797 2.70958 D76 -0.45717 -0.00310 0.00000 0.00384 0.00408 -0.45309 D77 1.93925 -0.00085 0.00000 -0.02921 -0.02924 1.91001 D78 -1.20535 0.00099 0.00000 -0.00491 -0.00525 -1.21060 D79 -0.00993 -0.00203 0.00000 -0.02416 -0.02424 -0.03417 D80 3.12865 -0.00019 0.00000 0.00014 -0.00024 3.12841 D81 -2.68163 0.00127 0.00000 -0.02804 -0.02798 -2.70961 D82 0.45695 0.00311 0.00000 -0.00373 -0.00398 0.45297 D83 0.01620 0.00341 0.00000 0.03939 0.03988 0.05608 D84 -3.12302 0.00203 0.00000 0.02043 0.01930 -3.10371 D85 -0.01623 -0.00341 0.00000 -0.03938 -0.03987 -0.05610 D86 3.12314 -0.00203 0.00000 -0.02049 -0.01937 3.10377 Item Value Threshold Converged? Maximum Force 0.027138 0.000450 NO RMS Force 0.006552 0.000300 NO Maximum Displacement 0.133565 0.001800 NO RMS Displacement 0.031345 0.001200 NO Predicted change in Energy=-1.085357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332712 0.700669 -0.640486 2 6 0 2.332983 -0.700009 -0.640596 3 6 0 1.394036 -1.365171 0.143552 4 6 0 0.972300 -0.774131 1.465145 5 6 0 0.972168 0.773831 1.465349 6 6 0 1.393568 1.365337 0.143849 7 6 0 -0.348178 0.700294 -1.121794 8 6 0 -0.348070 -0.700209 -1.121875 9 6 0 -1.460303 -1.139859 -0.251693 10 8 0 -2.074354 -0.000161 0.286468 11 6 0 -1.460514 1.139687 -0.251594 12 8 0 -1.856014 -2.238274 0.042801 13 8 0 -1.856378 2.238012 0.043026 14 1 0 2.919469 1.245552 -1.379444 15 1 0 2.920018 -1.244555 -1.379583 16 1 0 1.251115 -2.439850 0.033343 17 1 0 1.686042 -1.140381 2.220591 18 1 0 -0.006576 -1.167996 1.767200 19 1 0 1.686015 1.140011 2.220730 20 1 0 -0.006719 1.167429 1.767725 21 1 0 1.250389 2.440018 0.033995 22 1 0 -0.004743 1.338228 -1.924957 23 1 0 -0.004510 -1.338035 -1.925067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400678 0.000000 3 C 2.400734 1.392461 0.000000 4 C 2.908511 2.508206 1.507913 0.000000 5 C 2.508182 2.908441 2.549599 1.547962 0.000000 6 C 1.392464 2.400731 2.730508 2.549630 1.507919 7 C 2.723753 3.062846 2.983716 3.257276 2.905517 8 C 3.062807 2.723908 2.253534 2.905428 3.257230 9 C 4.233871 3.838454 2.890370 2.999808 3.539400 10 O 4.557701 4.557834 3.730069 3.357143 3.357100 11 C 3.838299 4.233961 3.818235 3.539559 2.999948 12 O 5.162334 4.514530 3.366791 3.487999 4.369786 13 O 4.514321 5.162369 4.853682 4.369994 3.488194 14 H 1.089606 2.162192 3.385608 3.995282 3.479563 15 H 2.162195 1.089606 2.159423 3.479567 3.995202 16 H 3.389212 2.156775 1.089728 2.214140 3.529334 17 H 3.463149 2.966285 2.109476 1.101937 2.178121 18 H 3.842022 3.389695 2.153330 1.097527 2.195392 19 H 2.966108 3.462864 3.267393 2.178127 1.101937 20 H 3.389733 3.842075 3.318753 2.195378 1.097529 21 H 2.156776 3.389226 3.809476 3.529345 2.214128 22 H 2.742270 3.356927 3.680174 4.112112 3.573105 23 H 3.356943 2.742411 2.497168 3.572909 4.112031 6 7 8 9 10 6 C 0.000000 7 C 2.253401 0.000000 8 C 2.983595 1.400503 0.000000 9 C 3.817989 2.319496 1.479044 0.000000 10 O 3.729800 2.335278 2.335284 1.401994 0.000000 11 C 2.890169 1.479055 2.319512 2.279546 1.401986 12 O 4.853453 3.502147 2.448675 1.204089 2.261901 13 O 3.366583 2.448683 3.502161 3.413758 2.261901 14 H 2.159432 3.322832 3.811712 5.113161 5.409745 15 H 3.385621 3.811824 3.323120 4.524413 5.409990 16 H 3.809456 3.708448 2.630262 3.020432 4.132179 17 H 3.267571 4.324080 3.937441 4.001459 4.379671 18 H 3.318652 3.457382 2.946557 2.487980 2.798591 19 H 2.109438 3.937481 4.323993 4.605431 4.379696 20 H 2.153357 2.946885 3.457511 3.393307 2.798661 21 H 1.089728 2.630191 3.708387 4.499443 4.131844 22 H 2.497192 1.081655 2.217665 3.325565 3.311340 23 H 3.680116 2.217688 1.081653 2.226833 3.311351 11 12 13 14 15 11 C 0.000000 12 O 3.413753 0.000000 13 O 1.204088 4.476286 0.000000 14 H 4.524103 6.079891 5.081055 0.000000 15 H 5.113319 5.081450 6.079971 2.490107 0.000000 16 H 4.499690 3.113675 5.615960 4.285040 2.492053 17 H 4.605564 4.300500 5.357618 4.491578 3.807203 18 H 3.393357 2.745809 4.242103 4.928320 4.298030 19 H 4.001628 5.357439 4.300761 3.807073 4.491232 20 H 2.488361 4.241941 2.746265 4.298065 4.928388 21 H 3.020169 5.615713 3.113341 2.492065 4.285083 22 H 2.226843 4.482259 2.848003 2.976104 3.939851 23 H 3.325592 2.847982 4.482289 3.939833 2.976434 16 17 18 19 20 16 H 0.000000 17 H 2.581053 0.000000 18 H 2.491116 1.752508 0.000000 19 H 4.217725 2.280392 2.897836 0.000000 20 H 4.195556 2.897674 2.335426 1.752516 0.000000 21 H 4.879869 4.217849 4.195442 2.581007 2.491110 22 H 4.436891 5.117404 4.462420 4.481593 3.696631 23 H 2.574094 4.481463 3.696181 5.117247 4.462518 21 22 23 21 H 0.000000 22 H 2.574256 0.000000 23 H 4.436934 2.676263 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.315449 -0.700589 -0.693176 2 6 0 -2.315677 0.700089 -0.693257 3 6 0 -1.396379 1.365205 0.113873 4 6 0 -1.007451 0.774120 1.445472 5 6 0 -1.007368 -0.773841 1.445641 6 6 0 -1.395996 -1.365303 0.114114 7 6 0 0.376518 -0.700281 -1.108078 8 6 0 0.376452 0.700222 -1.108127 9 6 0 1.466851 1.139819 -0.210711 10 8 0 2.067381 0.000090 0.342433 11 6 0 1.466994 -1.139727 -0.210664 12 8 0 1.855194 2.238215 0.093501 13 8 0 1.855425 -2.238071 0.093623 14 1 0 -2.883779 -1.245438 -1.446424 15 1 0 -2.884253 1.244669 -1.446513 16 1 0 -1.250746 2.439883 0.007258 17 1 0 -1.739636 1.140373 2.183055 18 1 0 -0.036328 1.167950 1.771637 19 1 0 -1.739677 -1.140019 2.183138 20 1 0 -0.036265 -1.167475 1.772108 21 1 0 -1.250176 -2.439986 0.007806 22 1 0 0.053020 -1.338185 -1.919500 23 1 0 0.052866 1.338078 -1.919549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020391 0.8700269 0.6677860 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1360316148 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= 215 RedAO= T EigKep= 7.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_EXO_TS_GUESS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000010 0.009599 0.000015 Ang= -1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.678113129 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0092 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 0.006668869 -0.000692407 0.001641180 2 6 0.006664348 0.000692099 0.001634809 3 6 -0.004517415 -0.001810750 -0.004690878 4 6 -0.001476925 -0.004296859 0.005366602 5 6 -0.001478637 0.004296301 0.005367111 6 6 -0.004513551 0.001813622 -0.004691690 7 6 0.001450563 0.003231819 0.000718230 8 6 0.001448085 -0.003233230 0.000719237 9 6 -0.007831645 -0.001608454 0.001395233 10 8 0.007021003 0.000001322 -0.001107968 11 6 -0.007825752 0.001604427 0.001406651 12 8 0.003595330 0.000600842 -0.003106561 13 8 0.003593218 -0.000600335 -0.003110349 14 1 -0.001937944 -0.000862373 -0.000093972 15 1 -0.001942388 0.000862524 -0.000098523 16 1 0.001930879 0.001321806 0.000448204 17 1 -0.001651466 0.000381678 -0.001731292 18 1 0.003133364 -0.000345941 0.000280133 19 1 -0.001653286 -0.000382497 -0.001729536 20 1 0.003131915 0.000347112 0.000276527 21 1 0.001926147 -0.001322802 0.000442337 22 1 -0.002866842 -0.000625119 0.000333788 23 1 -0.002867871 0.000627213 0.000330728 ------------------------------------------------------------------- Cartesian Forces: Max 0.007831645 RMS 0.002971486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005517293 RMS 0.001337667 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 --- -0.03075 0.00106 0.00215 0.00514 0.00923 Eigenvalues --- 0.01415 0.01417 0.01464 0.01646 0.01775 Eigenvalues --- 0.02069 0.02357 0.02937 0.03444 0.03474 Eigenvalues --- 0.03621 0.03864 0.03916 0.04118 0.04347 Eigenvalues --- 0.04693 0.04706 0.05175 0.05346 0.07031 Eigenvalues --- 0.07326 0.07617 0.07885 0.08387 0.09075 Eigenvalues --- 0.10574 0.10900 0.11847 0.11964 0.12757 Eigenvalues --- 0.12895 0.14981 0.17882 0.18304 0.22914 Eigenvalues --- 0.24128 0.26516 0.26800 0.27318 0.27728 Eigenvalues --- 0.28060 0.29037 0.29344 0.29415 0.31234 Eigenvalues --- 0.31852 0.32920 0.32969 0.33389 0.33424 Eigenvalues --- 0.34731 0.34902 0.35275 0.40130 0.41384 Eigenvalues --- 0.44534 0.80622 0.82205 Eigenvectors required to have negative eigenvalues: R15 R7 D67 D69 D5 1 -0.55095 -0.55087 -0.14844 0.14842 0.14047 D11 D14 D8 D17 D44 1 -0.14047 -0.13573 0.13573 0.13424 -0.13423 RFO step: Lambda0=6.013940636D-05 Lambda=-2.27125203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01927822 RMS(Int)= 0.00037246 Iteration 2 RMS(Cart)= 0.00042952 RMS(Int)= 0.00013737 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64690 -0.00119 0.00000 0.00442 0.00452 2.65142 R2 2.63138 0.00249 0.00000 -0.00216 -0.00211 2.62926 R3 2.05906 -0.00141 0.00000 -0.00371 -0.00371 2.05534 R4 2.63137 0.00249 0.00000 -0.00216 -0.00211 2.62926 R5 2.05906 -0.00141 0.00000 -0.00371 -0.00371 2.05535 R6 2.84954 0.00340 0.00000 0.01170 0.01165 2.86120 R7 4.25856 0.00240 0.00000 0.05968 0.05968 4.31825 R8 2.05929 -0.00160 0.00000 -0.00439 -0.00439 2.05489 R9 2.92522 0.00418 0.00000 0.01804 0.01791 2.94313 R10 2.08236 -0.00238 0.00000 -0.00717 -0.00717 2.07519 R11 2.07403 -0.00259 0.00000 -0.00682 -0.00682 2.06721 R12 2.84955 0.00340 0.00000 0.01170 0.01165 2.86120 R13 2.08236 -0.00238 0.00000 -0.00717 -0.00717 2.07519 R14 2.07403 -0.00259 0.00000 -0.00682 -0.00682 2.06721 R15 4.25831 0.00240 0.00000 0.05980 0.05981 4.31812 R16 2.05929 -0.00160 0.00000 -0.00439 -0.00439 2.05489 R17 2.64657 0.00181 0.00000 -0.00503 -0.00498 2.64158 R18 2.79501 -0.00109 0.00000 0.00043 0.00043 2.79544 R19 2.04403 -0.00153 0.00000 -0.00291 -0.00291 2.04112 R20 2.79499 -0.00109 0.00000 0.00044 0.00045 2.79544 R21 2.04403 -0.00152 0.00000 -0.00291 -0.00291 2.04112 R22 2.64938 -0.00011 0.00000 -0.00416 -0.00418 2.64521 R23 2.27540 -0.00249 0.00000 -0.00306 -0.00306 2.27234 R24 2.64937 -0.00011 0.00000 -0.00415 -0.00417 2.64520 R25 2.27540 -0.00249 0.00000 -0.00306 -0.00306 2.27234 A1 2.06861 0.00029 0.00000 0.00109 0.00100 2.06961 A2 2.09430 -0.00026 0.00000 -0.00545 -0.00591 2.08839 A3 2.10191 -0.00026 0.00000 -0.00410 -0.00454 2.09737 A4 2.06862 0.00029 0.00000 0.00109 0.00100 2.06962 A5 2.09430 -0.00026 0.00000 -0.00546 -0.00591 2.08839 A6 2.10190 -0.00026 0.00000 -0.00410 -0.00454 2.09736 A7 2.08853 -0.00028 0.00000 -0.00492 -0.00494 2.08359 A8 1.63494 0.00110 0.00000 0.01627 0.01624 1.65119 A9 2.09737 -0.00026 0.00000 -0.00859 -0.00883 2.08854 A10 1.73177 0.00039 0.00000 -0.00076 -0.00071 1.73106 A11 2.02473 -0.00013 0.00000 0.00225 0.00206 2.02679 A12 1.70401 0.00015 0.00000 0.01196 0.01204 1.71605 A13 1.97371 -0.00082 0.00000 -0.00377 -0.00377 1.96993 A14 1.86442 -0.00015 0.00000 -0.00626 -0.00629 1.85813 A15 1.92836 0.00025 0.00000 0.00508 0.00506 1.93342 A16 1.90957 0.00060 0.00000 -0.00232 -0.00237 1.90721 A17 1.93773 0.00075 0.00000 0.01066 0.01065 1.94838 A18 1.84392 -0.00064 0.00000 -0.00426 -0.00424 1.83968 A19 1.97374 -0.00082 0.00000 -0.00379 -0.00379 1.96994 A20 1.90958 0.00060 0.00000 -0.00233 -0.00238 1.90720 A21 1.93771 0.00075 0.00000 0.01067 0.01066 1.94837 A22 1.86436 -0.00015 0.00000 -0.00622 -0.00625 1.85811 A23 1.92839 0.00025 0.00000 0.00507 0.00505 1.93344 A24 1.84393 -0.00064 0.00000 -0.00427 -0.00425 1.83969 A25 2.08849 -0.00028 0.00000 -0.00490 -0.00492 2.08357 A26 1.63491 0.00110 0.00000 0.01629 0.01627 1.65118 A27 2.09737 -0.00026 0.00000 -0.00858 -0.00882 2.08855 A28 1.73194 0.00039 0.00000 -0.00085 -0.00080 1.73114 A29 2.02470 -0.00013 0.00000 0.00228 0.00209 2.02679 A30 1.70407 0.00015 0.00000 0.01188 0.01196 1.71603 A31 1.87036 -0.00008 0.00000 -0.00280 -0.00280 1.86756 A32 1.73470 0.00051 0.00000 -0.00103 -0.00091 1.73379 A33 1.56837 0.00066 0.00000 0.01593 0.01589 1.58426 A34 1.87252 0.00045 0.00000 0.00026 0.00001 1.87253 A35 2.20149 -0.00041 0.00000 0.00451 0.00453 2.20603 A36 2.09491 -0.00063 0.00000 -0.01215 -0.01206 2.08285 A37 1.87036 -0.00009 0.00000 -0.00281 -0.00282 1.86754 A38 1.73478 0.00051 0.00000 -0.00106 -0.00094 1.73384 A39 1.56822 0.00066 0.00000 0.01603 0.01599 1.58421 A40 1.87251 0.00045 0.00000 0.00026 0.00002 1.87253 A41 2.20154 -0.00041 0.00000 0.00447 0.00450 2.20604 A42 2.09491 -0.00063 0.00000 -0.01215 -0.01206 2.08285 A43 1.88973 -0.00172 0.00000 -0.00341 -0.00393 1.88581 A44 2.29454 -0.00381 0.00000 -0.01764 -0.01739 2.27715 A45 2.09873 0.00552 0.00000 0.02098 0.02123 2.11996 A46 1.89846 0.00243 0.00000 0.00219 0.00139 1.89985 A47 1.88972 -0.00172 0.00000 -0.00340 -0.00392 1.88580 A48 2.29454 -0.00381 0.00000 -0.01764 -0.01739 2.27715 A49 2.09874 0.00552 0.00000 0.02097 0.02122 2.11996 D1 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D2 2.93789 -0.00125 0.00000 -0.04695 -0.04695 2.89094 D3 -2.93771 0.00125 0.00000 0.04680 0.04681 -2.89091 D4 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00002 D5 0.60391 0.00172 0.00000 0.01485 0.01487 0.61878 D6 -1.19032 0.00066 0.00000 0.00704 0.00708 -1.18324 D7 -2.95364 -0.00014 0.00000 -0.01518 -0.01501 -2.96865 D8 -2.74239 0.00046 0.00000 -0.03239 -0.03241 -2.77481 D9 1.74655 -0.00060 0.00000 -0.04020 -0.04020 1.70636 D10 -0.01676 -0.00139 0.00000 -0.06242 -0.06229 -0.07905 D11 -0.60396 -0.00171 0.00000 -0.01479 -0.01480 -0.61876 D12 1.19011 -0.00065 0.00000 -0.00689 -0.00693 1.18317 D13 2.95338 0.00014 0.00000 0.01540 0.01523 2.96861 D14 2.74233 -0.00046 0.00000 0.03246 0.03249 2.77482 D15 -1.74678 0.00060 0.00000 0.04035 0.04035 -1.70643 D16 0.01649 0.00140 0.00000 0.06265 0.06252 0.07901 D17 0.57317 0.00128 0.00000 0.01250 0.01250 0.58567 D18 -1.52851 0.00112 0.00000 0.02185 0.02184 -1.50667 D19 2.75726 0.00184 0.00000 0.02775 0.02776 2.78502 D20 -1.16564 -0.00018 0.00000 -0.00495 -0.00491 -1.17055 D21 3.01587 -0.00034 0.00000 0.00440 0.00442 3.02029 D22 1.01845 0.00038 0.00000 0.01030 0.01034 1.02880 D23 -2.96743 -0.00053 0.00000 -0.01890 -0.01895 -2.98638 D24 1.21407 -0.00068 0.00000 -0.00955 -0.00961 1.20446 D25 -0.78334 0.00003 0.00000 -0.00365 -0.00369 -0.78703 D26 -1.02308 0.00073 0.00000 0.00691 0.00684 -1.01624 D27 -2.96896 0.00006 0.00000 0.00789 0.00803 -2.96093 D28 1.21193 0.00053 0.00000 0.01730 0.01731 1.22924 D29 1.08622 0.00077 0.00000 0.00543 0.00540 1.09162 D30 -0.85965 0.00010 0.00000 0.00640 0.00659 -0.85306 D31 -2.96195 0.00056 0.00000 0.01581 0.01587 -2.94608 D32 -3.13690 0.00076 0.00000 0.01064 0.01049 -3.12641 D33 1.20041 0.00009 0.00000 0.01162 0.01168 1.21209 D34 -0.90189 0.00056 0.00000 0.02103 0.02096 -0.88093 D35 0.00018 0.00000 0.00000 -0.00009 -0.00009 0.00008 D36 -2.07552 0.00030 0.00000 0.01176 0.01176 -2.06377 D37 2.17924 0.00028 0.00000 0.01215 0.01217 2.19141 D38 2.07592 -0.00030 0.00000 -0.01197 -0.01197 2.06396 D39 0.00022 0.00000 0.00000 -0.00012 -0.00012 0.00011 D40 -2.02820 -0.00002 0.00000 0.00028 0.00030 -2.02791 D41 -2.17884 -0.00029 0.00000 -0.01236 -0.01237 -2.19122 D42 2.02864 0.00002 0.00000 -0.00051 -0.00052 2.02812 D43 0.00022 0.00000 0.00000 -0.00011 -0.00011 0.00011 D44 -0.57340 -0.00128 0.00000 -0.01239 -0.01239 -0.58580 D45 1.16545 0.00019 0.00000 0.00504 0.00501 1.17046 D46 2.96740 0.00053 0.00000 0.01886 0.01891 2.98631 D47 1.52826 -0.00112 0.00000 -0.02174 -0.02173 1.50653 D48 -3.01607 0.00034 0.00000 -0.00431 -0.00433 -3.02040 D49 -1.21412 0.00068 0.00000 0.00951 0.00958 -1.20455 D50 -2.75751 -0.00184 0.00000 -0.02764 -0.02765 -2.78516 D51 -1.01865 -0.00037 0.00000 -0.01021 -0.01025 -1.02890 D52 0.78329 -0.00003 0.00000 0.00361 0.00366 0.78695 D53 1.02333 -0.00073 0.00000 -0.00702 -0.00695 1.01638 D54 2.96918 -0.00007 0.00000 -0.00798 -0.00813 2.96105 D55 -1.21169 -0.00053 0.00000 -0.01741 -0.01742 -1.22911 D56 -1.08595 -0.00077 0.00000 -0.00555 -0.00552 -1.09147 D57 0.85990 -0.00010 0.00000 -0.00651 -0.00670 0.85320 D58 2.96221 -0.00056 0.00000 -0.01594 -0.01599 2.94622 D59 3.13714 -0.00076 0.00000 -0.01075 -0.01060 3.12655 D60 -1.20019 -0.00009 0.00000 -0.01171 -0.01178 -1.21197 D61 0.90212 -0.00056 0.00000 -0.02114 -0.02107 0.88105 D62 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D63 1.84933 0.00072 0.00000 -0.00218 -0.00215 1.84718 D64 -1.79500 -0.00061 0.00000 -0.02111 -0.02116 -1.81616 D65 -1.84949 -0.00072 0.00000 0.00226 0.00222 -1.84727 D66 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D67 2.63882 -0.00133 0.00000 -0.01891 -0.01899 2.61983 D68 1.79493 0.00061 0.00000 0.02112 0.02117 1.81609 D69 -2.63880 0.00133 0.00000 0.01888 0.01896 -2.61984 D70 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D71 -1.90992 0.00064 0.00000 0.04185 0.04181 -1.86810 D72 1.21060 0.00006 0.00000 0.03771 0.03771 1.24832 D73 0.03423 0.00089 0.00000 0.03847 0.03841 0.07263 D74 -3.12844 0.00031 0.00000 0.03433 0.03431 -3.09413 D75 2.70958 -0.00030 0.00000 0.02640 0.02641 2.73599 D76 -0.45309 -0.00088 0.00000 0.02226 0.02231 -0.43078 D77 1.91001 -0.00065 0.00000 -0.04191 -0.04187 1.86814 D78 -1.21060 -0.00006 0.00000 -0.03767 -0.03768 -1.24828 D79 -0.03417 -0.00089 0.00000 -0.03850 -0.03844 -0.07261 D80 3.12841 -0.00031 0.00000 -0.03427 -0.03424 3.09417 D81 -2.70961 0.00030 0.00000 -0.02636 -0.02637 -2.73598 D82 0.45297 0.00088 0.00000 -0.02212 -0.02218 0.43079 D83 0.05608 0.00155 0.00000 0.06326 0.06328 0.11937 D84 -3.10371 0.00092 0.00000 0.05908 0.05903 -3.04468 D85 -0.05610 -0.00155 0.00000 -0.06325 -0.06327 -0.11938 D86 3.10377 -0.00092 0.00000 -0.05914 -0.05910 3.04467 Item Value Threshold Converged? Maximum Force 0.005517 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.080571 0.001800 NO RMS Displacement 0.019285 0.001200 NO Predicted change in Energy=-1.181487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353432 0.701844 -0.619551 2 6 0 2.353627 -0.701225 -0.619697 3 6 0 1.402863 -1.367042 0.147490 4 6 0 0.975558 -0.778840 1.475595 5 6 0 0.975407 0.778598 1.475787 6 6 0 1.402488 1.367226 0.147794 7 6 0 -0.367524 0.698977 -1.133595 8 6 0 -0.367409 -0.698889 -1.133710 9 6 0 -1.476380 -1.138662 -0.259036 10 8 0 -2.051545 -0.000210 0.317598 11 6 0 -1.476585 1.138427 -0.258867 12 8 0 -1.875064 -2.243106 0.000165 13 8 0 -1.875471 2.242763 0.000482 14 1 0 2.918697 1.240159 -1.376952 15 1 0 2.919056 -1.239223 -1.377202 16 1 0 1.279619 -2.441874 0.037970 17 1 0 1.694562 -1.141360 2.222278 18 1 0 0.006970 -1.182268 1.785016 19 1 0 1.694422 1.141070 2.222484 20 1 0 0.006773 1.181757 1.785412 21 1 0 1.278958 2.442051 0.038537 22 1 0 -0.044110 1.339971 -1.940550 23 1 0 -0.043888 -1.339705 -1.940763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403070 0.000000 3 C 2.402545 1.391345 0.000000 4 C 2.912147 2.509054 1.514079 0.000000 5 C 2.509041 2.912117 2.559466 1.557438 0.000000 6 C 1.391347 2.402540 2.734269 2.559478 1.514083 7 C 2.769088 3.103114 3.007305 3.285679 2.935759 8 C 3.103125 2.769160 2.285118 2.935715 3.285665 9 C 4.264375 3.871742 2.916756 3.024966 3.563252 10 O 4.557955 4.558013 3.718885 3.333253 3.333225 11 C 3.871657 4.264392 3.838453 3.563323 3.025023 12 O 5.190082 4.543506 3.396174 3.528032 4.408327 13 O 4.543401 5.190083 4.878502 4.408447 3.528146 14 H 1.087642 2.159100 3.379227 3.998647 3.482461 15 H 2.159099 1.087642 2.154034 3.482469 3.998615 16 H 3.386498 2.148459 1.087403 2.219212 3.539958 17 H 3.450725 2.950408 2.107313 1.098145 2.181897 18 H 3.851974 3.394237 2.159664 1.093918 2.208730 19 H 2.950318 3.450593 3.268215 2.181894 1.098145 20 H 3.394256 3.851999 3.335901 2.208725 1.093918 21 H 2.148464 3.386499 3.812665 3.539961 2.219213 22 H 2.810774 3.414715 3.712353 4.147183 3.609143 23 H 3.414772 2.810863 2.540598 3.609064 4.147166 6 7 8 9 10 6 C 0.000000 7 C 2.285051 0.000000 8 C 3.007261 1.397866 0.000000 9 C 3.838342 2.317614 1.479281 0.000000 10 O 3.718745 2.330397 2.330400 1.399784 0.000000 11 C 2.916639 1.479284 2.317618 2.277089 1.399780 12 O 4.878385 3.494845 2.437889 1.202468 2.272112 13 O 3.396069 2.437890 3.494847 3.414770 2.272111 14 H 2.154039 3.339363 3.823293 5.121058 5.395676 15 H 3.379226 3.823293 3.339476 4.536548 5.395774 16 H 3.812663 3.735048 2.668994 3.063022 4.139634 17 H 3.268302 4.347519 3.963604 4.026388 4.354693 18 H 3.335849 3.492509 2.982075 2.525941 2.790710 19 H 2.107299 3.963626 4.347485 4.626997 4.354696 20 H 2.159679 2.982244 3.492580 3.429848 2.790734 21 H 1.087403 2.668914 3.734995 4.527907 4.139416 22 H 2.540585 1.080114 2.216408 3.320017 3.305316 23 H 3.712351 2.216413 1.080114 2.218256 3.305318 11 12 13 14 15 11 C 0.000000 12 O 3.414769 0.000000 13 O 1.202468 4.485869 0.000000 14 H 4.536404 6.083562 5.087886 0.000000 15 H 5.121089 5.088074 6.083562 2.479383 0.000000 16 H 4.528059 3.161164 5.648169 4.271528 2.477263 17 H 4.627059 4.346706 5.397574 4.486045 3.803317 18 H 3.429871 2.802342 4.296392 4.933999 4.299199 19 H 4.026461 5.397460 4.346856 3.803236 4.485896 20 H 2.526124 4.296289 2.802598 4.299216 4.934031 21 H 3.062825 5.648010 3.160947 2.477277 4.271536 22 H 2.218257 4.467349 2.817183 3.017587 3.968622 23 H 3.320020 2.817186 4.467349 3.968689 3.017737 16 17 18 19 20 16 H 0.000000 17 H 2.575794 0.000000 18 H 2.501682 1.743800 0.000000 19 H 4.216829 2.282430 2.904611 0.000000 20 H 4.219524 2.904540 2.364024 1.743802 0.000000 21 H 4.883925 4.216905 4.219458 2.575808 2.501673 22 H 4.468685 5.148701 4.499349 4.515850 3.729667 23 H 2.623324 4.515801 3.729451 5.148649 4.499413 21 22 23 21 H 0.000000 22 H 2.623332 0.000000 23 H 4.468695 2.679677 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.329276 -0.701663 -0.700832 2 6 0 -2.329373 0.701407 -0.700897 3 6 0 -1.408164 1.367113 0.101629 4 6 0 -1.031268 0.778802 1.444862 5 6 0 -1.031226 -0.778636 1.444962 6 6 0 -1.407979 -1.367155 0.101775 7 6 0 0.409125 -0.698949 -1.111934 8 6 0 0.409105 0.698918 -1.111966 9 6 0 1.484343 1.138563 -0.196080 10 8 0 2.037287 0.000037 0.401755 11 6 0 1.484393 -1.138526 -0.196046 12 8 0 1.873044 2.242965 0.078036 13 8 0 1.873147 -2.242904 0.078086 14 1 0 -2.865621 -1.239895 -1.479037 15 1 0 -2.865809 1.239488 -1.479145 16 1 0 -1.280808 2.441943 -0.003100 17 1 0 -1.777886 1.141326 2.163931 18 1 0 -0.075007 1.182146 1.790602 19 1 0 -1.777903 -1.141104 2.163999 20 1 0 -0.074979 -1.181878 1.790857 21 1 0 -1.280487 -2.441982 -0.002814 22 1 0 0.116320 -1.339872 -1.930548 23 1 0 0.116281 1.339804 -1.930602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961542 0.8599431 0.6619057 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6590424422 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= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_EXO_TS_GUESS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000015 0.004569 0.000016 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.679296967 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 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 0.000589420 -0.000169686 0.000094805 2 6 0.000589464 0.000168569 0.000093342 3 6 -0.000499748 0.000073115 -0.000269998 4 6 -0.000103748 -0.000471456 0.000419543 5 6 -0.000103528 0.000471102 0.000419191 6 6 -0.000498981 -0.000071893 -0.000270531 7 6 0.000133980 0.000579969 -0.000049027 8 6 0.000133366 -0.000580710 -0.000051165 9 6 -0.000115944 -0.000559635 0.000139979 10 8 -0.000157419 -0.000000020 0.000167066 11 6 -0.000117698 0.000559650 0.000141062 12 8 0.000102950 0.000396374 -0.000266261 13 8 0.000103676 -0.000396664 -0.000266222 14 1 0.000033152 0.000015103 -0.000022087 15 1 0.000032654 -0.000014970 -0.000022554 16 1 0.000089451 -0.000045880 0.000060840 17 1 -0.000052540 0.000087547 -0.000070178 18 1 0.000281738 0.000006598 -0.000013223 19 1 -0.000053121 -0.000087241 -0.000069935 20 1 0.000280311 -0.000006460 -0.000014686 21 1 0.000089641 0.000045842 0.000060445 22 1 -0.000378527 -0.000056508 -0.000105120 23 1 -0.000378548 0.000057256 -0.000105287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589464 RMS 0.000261430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456706 RMS 0.000127407 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03038 0.00106 0.00214 0.00514 0.00999 Eigenvalues --- 0.01415 0.01464 0.01470 0.01701 0.01774 Eigenvalues --- 0.02069 0.02357 0.02891 0.03430 0.03473 Eigenvalues --- 0.03620 0.03895 0.03914 0.04116 0.04349 Eigenvalues --- 0.04685 0.04705 0.05173 0.05343 0.06883 Eigenvalues --- 0.07324 0.07616 0.07860 0.08386 0.09065 Eigenvalues --- 0.10573 0.10893 0.11823 0.11917 0.12751 Eigenvalues --- 0.12885 0.14977 0.17878 0.18303 0.22881 Eigenvalues --- 0.24106 0.26510 0.26799 0.27299 0.27727 Eigenvalues --- 0.28041 0.29029 0.29323 0.29414 0.31245 Eigenvalues --- 0.31853 0.32912 0.32969 0.33391 0.33424 Eigenvalues --- 0.34704 0.34902 0.35202 0.40126 0.41371 Eigenvalues --- 0.44500 0.80619 0.82176 Eigenvectors required to have negative eigenvalues: R15 R7 D67 D69 D5 1 0.55347 0.55342 0.14841 -0.14838 -0.13956 D11 D17 D44 D8 D14 1 0.13956 -0.13314 0.13313 -0.13111 0.13111 RFO step: Lambda0=8.730120706D-07 Lambda=-2.60802207D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00302758 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65142 -0.00008 0.00000 0.00074 0.00074 2.65216 R2 2.62926 0.00042 0.00000 -0.00004 -0.00004 2.62923 R3 2.05534 0.00004 0.00000 0.00014 0.00014 2.05548 R4 2.62926 0.00042 0.00000 -0.00003 -0.00003 2.62923 R5 2.05535 0.00004 0.00000 0.00013 0.00013 2.05548 R6 2.86120 0.00023 0.00000 0.00083 0.00083 2.86202 R7 4.31825 0.00037 0.00000 0.00950 0.00950 4.32775 R8 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R9 2.94313 0.00028 0.00000 0.00175 0.00174 2.94488 R10 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R11 2.06721 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R12 2.86120 0.00022 0.00000 0.00082 0.00082 2.86202 R13 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R14 2.06721 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R15 4.31812 0.00037 0.00000 0.00968 0.00969 4.32781 R16 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R17 2.64158 0.00045 0.00000 -0.00001 -0.00001 2.64158 R18 2.79544 0.00002 0.00000 0.00029 0.00029 2.79573 R19 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R20 2.79544 0.00002 0.00000 0.00031 0.00031 2.79574 R21 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R22 2.64521 0.00026 0.00000 0.00085 0.00085 2.64606 R23 2.27234 -0.00046 0.00000 -0.00064 -0.00064 2.27169 R24 2.64520 0.00026 0.00000 0.00086 0.00086 2.64606 R25 2.27234 -0.00046 0.00000 -0.00064 -0.00064 2.27169 A1 2.06961 -0.00001 0.00000 -0.00002 -0.00002 2.06958 A2 2.08839 -0.00002 0.00000 -0.00024 -0.00024 2.08816 A3 2.09737 0.00002 0.00000 0.00008 0.00008 2.09745 A4 2.06962 -0.00001 0.00000 -0.00003 -0.00003 2.06958 A5 2.08839 -0.00002 0.00000 -0.00024 -0.00024 2.08815 A6 2.09736 0.00002 0.00000 0.00009 0.00009 2.09745 A7 2.08359 -0.00006 0.00000 -0.00078 -0.00078 2.08281 A8 1.65119 0.00020 0.00000 0.00270 0.00270 1.65389 A9 2.08854 0.00000 0.00000 -0.00044 -0.00045 2.08809 A10 1.73106 0.00002 0.00000 -0.00023 -0.00023 1.73083 A11 2.02679 -0.00003 0.00000 -0.00020 -0.00020 2.02659 A12 1.71605 -0.00001 0.00000 0.00077 0.00077 1.71681 A13 1.96993 -0.00004 0.00000 -0.00034 -0.00034 1.96960 A14 1.85813 0.00002 0.00000 -0.00046 -0.00046 1.85767 A15 1.93342 0.00000 0.00000 0.00067 0.00067 1.93409 A16 1.90721 -0.00001 0.00000 -0.00098 -0.00098 1.90622 A17 1.94838 0.00004 0.00000 0.00087 0.00087 1.94924 A18 1.83968 -0.00002 0.00000 0.00017 0.00017 1.83986 A19 1.96994 -0.00003 0.00000 -0.00035 -0.00035 1.96960 A20 1.90720 -0.00001 0.00000 -0.00098 -0.00098 1.90622 A21 1.94837 0.00004 0.00000 0.00087 0.00087 1.94924 A22 1.85811 0.00002 0.00000 -0.00044 -0.00044 1.85767 A23 1.93344 0.00000 0.00000 0.00066 0.00066 1.93409 A24 1.83969 -0.00002 0.00000 0.00017 0.00017 1.83985 A25 2.08357 -0.00006 0.00000 -0.00075 -0.00075 2.08282 A26 1.65118 0.00020 0.00000 0.00269 0.00269 1.65387 A27 2.08855 0.00000 0.00000 -0.00045 -0.00045 2.08810 A28 1.73114 0.00002 0.00000 -0.00032 -0.00032 1.73083 A29 2.02679 -0.00003 0.00000 -0.00019 -0.00019 2.02660 A30 1.71603 -0.00001 0.00000 0.00077 0.00077 1.71680 A31 1.86756 -0.00005 0.00000 -0.00062 -0.00062 1.86694 A32 1.73379 0.00007 0.00000 -0.00075 -0.00075 1.73304 A33 1.58426 0.00014 0.00000 0.00346 0.00346 1.58772 A34 1.87253 0.00000 0.00000 0.00004 0.00004 1.87257 A35 2.20603 -0.00003 0.00000 0.00008 0.00008 2.20611 A36 2.08285 -0.00005 0.00000 -0.00145 -0.00145 2.08140 A37 1.86754 -0.00005 0.00000 -0.00059 -0.00059 1.86695 A38 1.73384 0.00007 0.00000 -0.00078 -0.00078 1.73306 A39 1.58421 0.00014 0.00000 0.00351 0.00351 1.58773 A40 1.87253 0.00000 0.00000 0.00003 0.00003 1.87257 A41 2.20604 -0.00003 0.00000 0.00006 0.00006 2.20610 A42 2.08285 -0.00005 0.00000 -0.00146 -0.00146 2.08139 A43 1.88581 0.00000 0.00000 0.00006 0.00005 1.88586 A44 2.27715 -0.00009 0.00000 -0.00049 -0.00049 2.27666 A45 2.11996 0.00009 0.00000 0.00052 0.00052 2.12048 A46 1.89985 0.00001 0.00000 -0.00067 -0.00067 1.89919 A47 1.88580 0.00000 0.00000 0.00006 0.00005 1.88586 A48 2.27715 -0.00009 0.00000 -0.00048 -0.00049 2.27666 A49 2.11996 0.00009 0.00000 0.00052 0.00051 2.12048 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 2.89094 -0.00005 0.00000 -0.00079 -0.00079 2.89015 D3 -2.89091 0.00005 0.00000 0.00077 0.00077 -2.89013 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.61878 0.00020 0.00000 0.00206 0.00206 0.62084 D6 -1.18324 0.00007 0.00000 0.00098 0.00098 -1.18226 D7 -2.96865 -0.00004 0.00000 -0.00145 -0.00145 -2.97010 D8 -2.77481 0.00015 0.00000 0.00123 0.00123 -2.77358 D9 1.70636 0.00002 0.00000 0.00015 0.00015 1.70651 D10 -0.07905 -0.00009 0.00000 -0.00227 -0.00227 -0.08133 D11 -0.61876 -0.00020 0.00000 -0.00210 -0.00210 -0.62086 D12 1.18317 -0.00007 0.00000 -0.00092 -0.00093 1.18225 D13 2.96861 0.00004 0.00000 0.00150 0.00150 2.97011 D14 2.77482 -0.00015 0.00000 -0.00126 -0.00126 2.77356 D15 -1.70643 -0.00002 0.00000 -0.00008 -0.00008 -1.70651 D16 0.07901 0.00009 0.00000 0.00234 0.00234 0.08136 D17 0.58567 0.00018 0.00000 0.00192 0.00192 0.58760 D18 -1.50667 0.00019 0.00000 0.00364 0.00364 -1.50303 D19 2.78502 0.00021 0.00000 0.00335 0.00335 2.78838 D20 -1.17055 -0.00006 0.00000 -0.00091 -0.00091 -1.17146 D21 3.02029 -0.00004 0.00000 0.00080 0.00080 3.02109 D22 1.02880 -0.00003 0.00000 0.00052 0.00052 1.02932 D23 -2.98638 -0.00004 0.00000 -0.00161 -0.00161 -2.98799 D24 1.20446 -0.00003 0.00000 0.00010 0.00010 1.20457 D25 -0.78703 -0.00001 0.00000 -0.00018 -0.00018 -0.78721 D26 -1.01624 0.00006 0.00000 0.00087 0.00087 -1.01538 D27 -2.96093 0.00005 0.00000 0.00131 0.00131 -2.95962 D28 1.22924 0.00006 0.00000 0.00219 0.00219 1.23143 D29 1.09162 0.00005 0.00000 0.00065 0.00065 1.09228 D30 -0.85306 0.00004 0.00000 0.00110 0.00110 -0.85197 D31 -2.94608 0.00005 0.00000 0.00198 0.00198 -2.94410 D32 -3.12641 0.00001 0.00000 0.00059 0.00059 -3.12582 D33 1.21209 0.00000 0.00000 0.00104 0.00103 1.21312 D34 -0.88093 0.00002 0.00000 0.00192 0.00192 -0.87901 D35 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D36 -2.06377 0.00000 0.00000 0.00133 0.00133 -2.06244 D37 2.19141 0.00001 0.00000 0.00122 0.00122 2.19262 D38 2.06396 0.00000 0.00000 -0.00154 -0.00154 2.06242 D39 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D40 -2.02791 0.00001 0.00000 -0.00023 -0.00023 -2.02813 D41 -2.19122 -0.00001 0.00000 -0.00142 -0.00142 -2.19264 D42 2.02812 -0.00001 0.00000 0.00000 0.00000 2.02812 D43 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D44 -0.58580 -0.00018 0.00000 -0.00178 -0.00178 -0.58757 D45 1.17046 0.00006 0.00000 0.00100 0.00100 1.17146 D46 2.98631 0.00004 0.00000 0.00167 0.00167 2.98798 D47 1.50653 -0.00019 0.00000 -0.00348 -0.00348 1.50305 D48 -3.02040 0.00004 0.00000 -0.00070 -0.00070 -3.02110 D49 -1.20455 0.00003 0.00000 -0.00003 -0.00003 -1.20458 D50 -2.78516 -0.00021 0.00000 -0.00320 -0.00320 -2.78836 D51 -1.02890 0.00003 0.00000 -0.00042 -0.00042 -1.02932 D52 0.78695 0.00001 0.00000 0.00024 0.00024 0.78719 D53 1.01638 -0.00006 0.00000 -0.00094 -0.00094 1.01544 D54 2.96105 -0.00005 0.00000 -0.00138 -0.00138 2.95967 D55 -1.22911 -0.00007 0.00000 -0.00226 -0.00226 -1.23137 D56 -1.09147 -0.00005 0.00000 -0.00074 -0.00074 -1.09222 D57 0.85320 -0.00004 0.00000 -0.00118 -0.00118 0.85202 D58 2.94622 -0.00005 0.00000 -0.00206 -0.00206 2.94416 D59 3.12655 -0.00001 0.00000 -0.00067 -0.00067 3.12588 D60 -1.21197 -0.00001 0.00000 -0.00111 -0.00111 -1.21307 D61 0.88105 -0.00002 0.00000 -0.00199 -0.00198 0.87907 D62 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D63 1.84718 0.00006 0.00000 -0.00107 -0.00107 1.84611 D64 -1.81616 -0.00013 0.00000 -0.00420 -0.00420 -1.82036 D65 -1.84727 -0.00006 0.00000 0.00112 0.00112 -1.84615 D66 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D67 2.61983 -0.00019 0.00000 -0.00312 -0.00312 2.61671 D68 1.81609 0.00013 0.00000 0.00419 0.00419 1.82028 D69 -2.61984 0.00019 0.00000 0.00309 0.00309 -2.61676 D70 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D71 -1.86810 0.00003 0.00000 0.00306 0.00306 -1.86504 D72 1.24832 0.00013 0.00000 0.00720 0.00720 1.25551 D73 0.07263 0.00001 0.00000 0.00210 0.00210 0.07473 D74 -3.09413 0.00011 0.00000 0.00623 0.00623 -3.08790 D75 2.73599 -0.00015 0.00000 -0.00022 -0.00021 2.73577 D76 -0.43078 -0.00006 0.00000 0.00392 0.00392 -0.42686 D77 1.86814 -0.00004 0.00000 -0.00307 -0.00307 1.86507 D78 -1.24828 -0.00013 0.00000 -0.00721 -0.00721 -1.25549 D79 -0.07261 -0.00001 0.00000 -0.00213 -0.00213 -0.07473 D80 3.09417 -0.00011 0.00000 -0.00627 -0.00626 3.08790 D81 -2.73598 0.00015 0.00000 0.00025 0.00025 -2.73573 D82 0.43079 0.00006 0.00000 -0.00389 -0.00389 0.42690 D83 0.11937 0.00002 0.00000 0.00343 0.00343 0.12279 D84 -3.04468 0.00010 0.00000 0.00710 0.00710 -3.03758 D85 -0.11938 -0.00002 0.00000 -0.00342 -0.00342 -0.12279 D86 3.04467 -0.00010 0.00000 -0.00709 -0.00709 3.03757 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.013961 0.001800 NO RMS Displacement 0.003028 0.001200 NO Predicted change in Energy=-1.261392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356750 0.702023 -0.617219 2 6 0 2.356903 -0.701439 -0.617380 3 6 0 1.404332 -1.367189 0.147593 4 6 0 0.976601 -0.779282 1.476192 5 6 0 0.976430 0.779079 1.476373 6 6 0 1.404046 1.367389 0.147916 7 6 0 -0.371038 0.698979 -1.135521 8 6 0 -0.370896 -0.698883 -1.135645 9 6 0 -1.478505 -1.138779 -0.259036 10 8 0 -2.051191 -0.000247 0.320989 11 6 0 -1.478729 1.138504 -0.258837 12 8 0 -1.879795 -2.242892 -0.004062 13 8 0 -1.880241 2.242491 -0.003668 14 1 0 2.923319 1.240140 -1.373890 15 1 0 2.923591 -1.239258 -1.374173 16 1 0 1.282593 -2.442305 0.038471 17 1 0 1.696667 -1.140698 2.222080 18 1 0 0.009085 -1.183445 1.786507 19 1 0 1.696409 1.140478 2.222352 20 1 0 0.008824 1.182959 1.786776 21 1 0 1.282060 2.442502 0.039033 22 1 0 -0.051498 1.340051 -1.943954 23 1 0 -0.051262 -1.339739 -1.944213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403462 0.000000 3 C 2.402847 1.391329 0.000000 4 C 2.912293 2.508852 1.514518 0.000000 5 C 2.508854 2.912292 2.560317 1.558362 0.000000 6 C 1.391326 2.402845 2.734578 2.560318 1.514517 7 C 2.776594 3.109872 3.011207 3.289747 2.940081 8 C 3.109880 2.776597 2.290145 2.940052 3.289726 9 C 4.269195 3.876858 2.920320 3.027838 3.566024 10 O 4.561070 4.561085 3.720112 3.333004 3.332979 11 C 3.876836 4.269194 3.841317 3.566073 3.027862 12 O 5.195844 4.549927 3.402255 3.534445 4.413843 13 O 4.549899 5.195840 4.882733 4.413915 3.534496 14 H 1.087713 2.159367 3.379407 3.998843 3.482377 15 H 2.159366 1.087713 2.154132 3.482374 3.998842 16 H 3.386819 2.148231 1.087476 2.219531 3.540991 17 H 3.448615 2.948116 2.107191 1.097937 2.181826 18 H 3.852846 3.394591 2.160211 1.093494 2.209851 19 H 2.948128 3.448622 3.267771 2.181825 1.097937 20 H 3.394591 3.852843 3.337307 2.209852 1.093494 21 H 2.148230 3.386817 3.813198 3.540992 2.219534 22 H 2.822581 3.424599 3.717950 4.152826 3.615240 23 H 3.424650 2.822618 2.548560 3.615216 4.152825 6 7 8 9 10 6 C 0.000000 7 C 2.290176 0.000000 8 C 3.011217 1.397862 0.000000 9 C 3.841301 2.317771 1.479443 0.000000 10 O 3.720087 2.330933 2.330937 1.400233 0.000000 11 C 2.920313 1.479437 2.317774 2.277283 1.400237 12 O 4.882708 3.494446 2.437462 1.202127 2.272551 13 O 3.402253 2.437460 3.494449 3.414614 2.272553 14 H 2.154130 3.347008 3.829937 5.126227 5.399715 15 H 3.379406 3.829921 3.347020 4.542254 5.399739 16 H 3.813201 3.739040 2.674340 3.067793 4.142171 17 H 3.267764 4.351241 3.967913 4.029598 4.354448 18 H 3.337312 3.496607 2.986329 2.529657 2.791494 19 H 2.107190 3.967943 4.351224 4.629512 4.354417 20 H 2.160213 2.986361 3.496578 3.433360 2.791446 21 H 1.087476 2.674356 3.739041 4.531571 4.142111 22 H 2.548583 1.080113 2.216445 3.319623 3.305320 23 H 3.717993 2.216442 1.080114 2.217483 3.305313 11 12 13 14 15 11 C 0.000000 12 O 3.414616 0.000000 13 O 1.202128 4.485382 0.000000 14 H 4.542213 6.089157 5.094743 0.000000 15 H 5.126221 5.094801 6.089143 2.479398 0.000000 16 H 4.531609 3.168954 5.652664 4.271668 2.477046 17 H 4.629563 4.354494 5.403165 4.483755 3.801064 18 H 3.433435 2.810059 4.302479 4.935041 4.299692 19 H 4.029617 5.403087 4.354541 3.801078 4.483761 20 H 2.529689 4.302375 2.810137 4.299693 4.935038 21 H 3.067751 5.652618 3.168908 2.477046 4.271666 22 H 2.217482 4.465796 2.814855 3.030592 3.978522 23 H 3.319615 2.814854 4.465787 3.978590 3.030642 16 17 18 19 20 16 H 0.000000 17 H 2.575614 0.000000 18 H 2.502434 1.743412 0.000000 19 H 4.216268 2.281176 2.904763 0.000000 20 H 4.221563 2.904769 2.366404 1.743409 0.000000 21 H 4.884807 4.216267 4.221566 2.575623 2.502436 22 H 4.473928 5.154225 4.504225 4.522512 3.734523 23 H 2.631703 4.522485 3.734480 5.154232 4.504209 21 22 23 21 H 0.000000 22 H 2.631732 0.000000 23 H 4.473965 2.679791 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.332417 -0.701781 -0.701569 2 6 0 -2.332442 0.701681 -0.701610 3 6 0 -1.410411 1.367279 0.100035 4 6 0 -1.034937 0.779220 1.444271 5 6 0 -1.034907 -0.779142 1.444319 6 6 0 -1.410374 -1.367299 0.100124 7 6 0 0.413530 -0.698937 -1.112959 8 6 0 0.413513 0.698924 -1.112964 9 6 0 1.486086 1.138646 -0.193734 10 8 0 2.035588 0.000013 0.408109 11 6 0 1.486105 -1.138637 -0.193731 12 8 0 1.877208 2.242701 0.076815 13 8 0 1.877252 -2.242682 0.076823 14 1 0 -2.869053 -1.239782 -1.479835 15 1 0 -2.869100 1.239616 -1.479906 16 1 0 -1.284411 2.442394 -0.004153 17 1 0 -1.783548 1.140636 2.161504 18 1 0 -0.080241 1.183270 1.792165 19 1 0 -1.783498 -1.140540 2.161582 20 1 0 -0.080195 -1.183135 1.792232 21 1 0 -1.284322 -2.442413 -0.004009 22 1 0 0.125747 -1.339911 -1.933311 23 1 0 0.125752 1.339879 -1.933340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958437 0.8577792 0.6606973 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1960259201 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_EXO_TS_GUESS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000539 0.000009 Ang= -0.06 deg. 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) = -612.679310678 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 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 0.000066682 -0.000034181 -0.000029193 2 6 0.000065361 0.000033421 -0.000029886 3 6 -0.000021906 -0.000013558 0.000017134 4 6 0.000038290 -0.000012371 0.000009195 5 6 0.000038731 0.000012350 0.000009311 6 6 -0.000023486 0.000014306 0.000016560 7 6 -0.000001149 0.000051366 0.000023992 8 6 -0.000002622 -0.000051567 0.000023069 9 6 -0.000027604 0.000060416 -0.000058468 10 8 0.000003134 0.000000353 -0.000000767 11 6 -0.000028911 -0.000060583 -0.000057565 12 8 0.000016357 -0.000003595 0.000035079 13 8 0.000016620 0.000003414 0.000035106 14 1 0.000007056 -0.000000292 0.000014879 15 1 0.000007010 0.000000246 0.000014827 16 1 -0.000007591 0.000008802 0.000007035 17 1 -0.000000587 0.000007226 0.000002873 18 1 -0.000016091 -0.000006596 0.000004352 19 1 -0.000000453 -0.000007105 0.000002751 20 1 -0.000016466 0.000006577 0.000003896 21 1 -0.000007165 -0.000008671 0.000007478 22 1 -0.000052865 -0.000021129 -0.000026067 23 1 -0.000052347 0.000021171 -0.000025590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066682 RMS 0.000027643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068158 RMS 0.000015315 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03071 0.00106 0.00214 0.00514 0.01161 Eigenvalues --- 0.01415 0.01464 0.01493 0.01749 0.01774 Eigenvalues --- 0.02052 0.02357 0.02826 0.03388 0.03473 Eigenvalues --- 0.03620 0.03914 0.03914 0.04116 0.04346 Eigenvalues --- 0.04611 0.04704 0.05173 0.05331 0.06646 Eigenvalues --- 0.07324 0.07616 0.07845 0.08386 0.09052 Eigenvalues --- 0.10573 0.10892 0.11822 0.11915 0.12746 Eigenvalues --- 0.12885 0.14976 0.17877 0.18299 0.22873 Eigenvalues --- 0.24104 0.26502 0.26799 0.27308 0.27727 Eigenvalues --- 0.28053 0.29029 0.29336 0.29414 0.31239 Eigenvalues --- 0.31851 0.32911 0.32969 0.33389 0.33424 Eigenvalues --- 0.34711 0.34902 0.35212 0.40125 0.41310 Eigenvalues --- 0.44502 0.80619 0.82194 Eigenvectors required to have negative eigenvalues: R15 R7 D67 D69 D11 1 -0.55753 -0.55748 -0.14616 0.14611 -0.13828 D5 D44 D17 D8 D14 1 0.13825 -0.13187 0.13186 0.12973 -0.12973 RFO step: Lambda0=7.616649823D-09 Lambda=-5.10578803D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038437 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65216 -0.00002 0.00000 -0.00001 -0.00001 2.65215 R2 2.62923 0.00007 0.00000 0.00013 0.00013 2.62935 R3 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R4 2.62923 0.00007 0.00000 0.00012 0.00012 2.62935 R5 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R6 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R7 4.32775 0.00007 0.00000 0.00083 0.00083 4.32858 R8 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R9 2.94488 -0.00001 0.00000 0.00006 0.00006 2.94493 R10 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07478 R11 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R12 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R13 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R14 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R15 4.32781 0.00007 0.00000 0.00073 0.00073 4.32854 R16 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R17 2.64158 0.00001 0.00000 0.00005 0.00005 2.64162 R18 2.79573 -0.00002 0.00000 -0.00003 -0.00003 2.79570 R19 2.04112 -0.00001 0.00000 0.00002 0.00002 2.04113 R20 2.79574 -0.00002 0.00000 -0.00004 -0.00004 2.79570 R21 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 R22 2.64606 -0.00002 0.00000 -0.00012 -0.00012 2.64594 R23 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R24 2.64606 -0.00002 0.00000 -0.00013 -0.00013 2.64594 R25 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 A1 2.06958 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A2 2.08816 0.00000 0.00000 0.00007 0.00007 2.08822 A3 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A4 2.06958 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A5 2.08815 0.00000 0.00000 0.00007 0.00007 2.08822 A6 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A7 2.08281 0.00000 0.00000 -0.00010 -0.00010 2.08271 A8 1.65389 0.00003 0.00000 0.00037 0.00037 1.65426 A9 2.08809 0.00000 0.00000 0.00004 0.00004 2.08814 A10 1.73083 -0.00001 0.00000 -0.00007 -0.00007 1.73076 A11 2.02659 -0.00001 0.00000 -0.00006 -0.00006 2.02654 A12 1.71681 -0.00001 0.00000 -0.00005 -0.00005 1.71676 A13 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96957 A14 1.85767 0.00001 0.00000 0.00003 0.00003 1.85771 A15 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A16 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A17 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A18 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A19 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96957 A20 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A21 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A22 1.85767 0.00001 0.00000 0.00004 0.00004 1.85771 A23 1.93409 0.00000 0.00000 0.00000 0.00000 1.93410 A24 1.83985 0.00000 0.00000 0.00002 0.00002 1.83987 A25 2.08282 0.00000 0.00000 -0.00011 -0.00011 2.08271 A26 1.65387 0.00003 0.00000 0.00040 0.00040 1.65427 A27 2.08810 0.00000 0.00000 0.00004 0.00004 2.08814 A28 1.73083 -0.00001 0.00000 -0.00006 -0.00006 1.73076 A29 2.02660 -0.00001 0.00000 -0.00006 -0.00006 2.02654 A30 1.71680 0.00000 0.00000 -0.00004 -0.00004 1.71676 A31 1.86694 0.00000 0.00000 -0.00006 -0.00006 1.86688 A32 1.73304 0.00000 0.00000 0.00000 0.00000 1.73304 A33 1.58772 0.00002 0.00000 0.00076 0.00076 1.58848 A34 1.87257 -0.00001 0.00000 -0.00006 -0.00006 1.87251 A35 2.20611 0.00000 0.00000 -0.00021 -0.00021 2.20589 A36 2.08140 0.00000 0.00000 -0.00013 -0.00013 2.08127 A37 1.86695 0.00000 0.00000 -0.00008 -0.00008 1.86688 A38 1.73306 0.00000 0.00000 -0.00002 -0.00002 1.73304 A39 1.58773 0.00002 0.00000 0.00074 0.00074 1.58846 A40 1.87257 -0.00001 0.00000 -0.00005 -0.00005 1.87252 A41 2.20610 0.00000 0.00000 -0.00020 -0.00020 2.20590 A42 2.08139 0.00000 0.00000 -0.00012 -0.00012 2.08127 A43 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A44 2.27666 0.00000 0.00000 -0.00005 -0.00005 2.27661 A45 2.12048 -0.00001 0.00000 -0.00004 -0.00004 2.12044 A46 1.89919 -0.00001 0.00000 -0.00005 -0.00005 1.89914 A47 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A48 2.27666 0.00000 0.00000 -0.00006 -0.00006 2.27661 A49 2.12048 -0.00001 0.00000 -0.00004 -0.00004 2.12044 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 2.89015 0.00000 0.00000 0.00029 0.00029 2.89043 D3 -2.89013 0.00000 0.00000 -0.00031 -0.00031 -2.89044 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.62084 0.00002 0.00000 0.00030 0.00030 0.62114 D6 -1.18226 0.00001 0.00000 0.00016 0.00016 -1.18210 D7 -2.97010 0.00000 0.00000 -0.00005 -0.00005 -2.97014 D8 -2.77358 0.00002 0.00000 0.00059 0.00059 -2.77298 D9 1.70651 0.00001 0.00000 0.00045 0.00045 1.70696 D10 -0.08133 0.00000 0.00000 0.00025 0.00025 -0.08108 D11 -0.62086 -0.00002 0.00000 -0.00027 -0.00027 -0.62113 D12 1.18225 -0.00001 0.00000 -0.00015 -0.00015 1.18210 D13 2.97011 0.00000 0.00000 0.00002 0.00002 2.97014 D14 2.77356 -0.00002 0.00000 -0.00058 -0.00058 2.77298 D15 -1.70651 -0.00001 0.00000 -0.00046 -0.00046 -1.70697 D16 0.08136 0.00000 0.00000 -0.00029 -0.00029 0.08107 D17 0.58760 0.00002 0.00000 0.00026 0.00026 0.58786 D18 -1.50303 0.00002 0.00000 0.00033 0.00033 -1.50270 D19 2.78838 0.00002 0.00000 0.00029 0.00029 2.78867 D20 -1.17146 -0.00001 0.00000 -0.00011 -0.00011 -1.17157 D21 3.02109 -0.00001 0.00000 -0.00004 -0.00004 3.02105 D22 1.02932 -0.00001 0.00000 -0.00008 -0.00008 1.02923 D23 -2.98799 0.00000 0.00000 0.00001 0.00001 -2.98798 D24 1.20457 0.00000 0.00000 0.00007 0.00007 1.20464 D25 -0.78721 0.00000 0.00000 0.00004 0.00004 -0.78718 D26 -1.01538 0.00000 0.00000 0.00008 0.00008 -1.01529 D27 -2.95962 0.00001 0.00000 0.00017 0.00017 -2.95945 D28 1.23143 0.00000 0.00000 0.00015 0.00015 1.23157 D29 1.09228 0.00000 0.00000 0.00006 0.00006 1.09233 D30 -0.85197 0.00001 0.00000 0.00014 0.00014 -0.85182 D31 -2.94410 0.00001 0.00000 0.00012 0.00012 -2.94398 D32 -3.12582 -0.00001 0.00000 -0.00003 -0.00003 -3.12585 D33 1.21312 0.00000 0.00000 0.00005 0.00005 1.21318 D34 -0.87901 -0.00001 0.00000 0.00003 0.00003 -0.87899 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 -2.06244 -0.00001 0.00000 0.00001 0.00001 -2.06243 D37 2.19262 0.00000 0.00000 0.00001 0.00001 2.19263 D38 2.06242 0.00001 0.00000 -0.00001 -0.00001 2.06241 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D40 -2.02813 0.00000 0.00000 0.00000 0.00000 -2.02813 D41 -2.19264 0.00000 0.00000 -0.00001 -0.00001 -2.19265 D42 2.02812 0.00000 0.00000 -0.00001 -0.00001 2.02811 D43 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D44 -0.58757 -0.00002 0.00000 -0.00027 -0.00027 -0.58785 D45 1.17146 0.00001 0.00000 0.00013 0.00013 1.17159 D46 2.98798 0.00000 0.00000 0.00003 0.00003 2.98801 D47 1.50305 -0.00002 0.00000 -0.00034 -0.00034 1.50271 D48 -3.02110 0.00001 0.00000 0.00007 0.00007 -3.02103 D49 -1.20458 0.00000 0.00000 -0.00003 -0.00003 -1.20461 D50 -2.78836 -0.00002 0.00000 -0.00029 -0.00029 -2.78865 D51 -1.02932 0.00001 0.00000 0.00011 0.00011 -1.02921 D52 0.78719 0.00000 0.00000 0.00001 0.00001 0.78720 D53 1.01544 0.00000 0.00000 -0.00012 -0.00012 1.01532 D54 2.95967 -0.00001 0.00000 -0.00021 -0.00021 2.95947 D55 -1.23137 0.00000 0.00000 -0.00019 -0.00019 -1.23156 D56 -1.09222 0.00000 0.00000 -0.00009 -0.00009 -1.09231 D57 0.85202 -0.00001 0.00000 -0.00018 -0.00018 0.85184 D58 2.94416 -0.00001 0.00000 -0.00016 -0.00016 2.94400 D59 3.12588 0.00001 0.00000 0.00000 0.00000 3.12587 D60 -1.21307 0.00000 0.00000 -0.00008 -0.00008 -1.21316 D61 0.87907 0.00001 0.00000 -0.00007 -0.00007 0.87900 D62 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D63 1.84611 0.00000 0.00000 -0.00006 -0.00006 1.84606 D64 -1.82036 -0.00002 0.00000 -0.00080 -0.00080 -1.82116 D65 -1.84615 0.00000 0.00000 0.00007 0.00007 -1.84608 D66 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D67 2.61671 -0.00002 0.00000 -0.00075 -0.00075 2.61596 D68 1.82028 0.00002 0.00000 0.00088 0.00088 1.82117 D69 -2.61676 0.00002 0.00000 0.00081 0.00081 -2.61595 D70 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D71 -1.86504 0.00001 0.00000 0.00006 0.00006 -1.86498 D72 1.25551 -0.00001 0.00000 -0.00044 -0.00044 1.25508 D73 0.07473 0.00000 0.00000 -0.00002 -0.00002 0.07471 D74 -3.08790 -0.00001 0.00000 -0.00052 -0.00052 -3.08842 D75 2.73577 -0.00002 0.00000 -0.00080 -0.00080 2.73498 D76 -0.42686 -0.00003 0.00000 -0.00129 -0.00129 -0.42815 D77 1.86507 -0.00001 0.00000 -0.00007 -0.00007 1.86500 D78 -1.25549 0.00001 0.00000 0.00042 0.00042 -1.25506 D79 -0.07473 0.00000 0.00000 0.00004 0.00004 -0.07469 D80 3.08790 0.00001 0.00000 0.00053 0.00053 3.08843 D81 -2.73573 0.00002 0.00000 0.00075 0.00075 -2.73498 D82 0.42690 0.00003 0.00000 0.00124 0.00124 0.42814 D83 0.12279 0.00001 0.00000 -0.00005 -0.00005 0.12274 D84 -3.03758 -0.00001 0.00000 -0.00049 -0.00049 -3.03807 D85 -0.12279 -0.00001 0.00000 0.00005 0.00005 -0.12275 D86 3.03757 0.00001 0.00000 0.00049 0.00049 3.03807 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002015 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-2.514812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357179 0.702010 -0.617034 2 6 0 2.357327 -0.701447 -0.617190 3 6 0 1.404447 -1.367180 0.147524 4 6 0 0.976650 -0.779292 1.476121 5 6 0 0.976475 0.779099 1.476290 6 6 0 1.404151 1.367371 0.147822 7 6 0 -0.371387 0.699003 -1.135703 8 6 0 -0.371252 -0.698885 -1.135850 9 6 0 -1.478731 -1.138712 -0.259081 10 8 0 -2.051361 -0.000257 0.321004 11 6 0 -1.478963 1.138428 -0.258849 12 8 0 -1.879691 -2.242866 -0.003685 13 8 0 -1.880146 2.242450 -0.003236 14 1 0 2.924199 1.240180 -1.373307 15 1 0 2.924459 -1.239329 -1.373584 16 1 0 1.282694 -2.442282 0.038438 17 1 0 1.696705 -1.140634 2.222045 18 1 0 0.009106 -1.183498 1.786419 19 1 0 1.696438 1.140442 2.222300 20 1 0 0.008836 1.183018 1.786665 21 1 0 1.282178 2.442473 0.038979 22 1 0 -0.052564 1.339907 -1.944564 23 1 0 -0.052295 -1.339560 -1.944838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403457 0.000000 3 C 2.402872 1.391391 0.000000 4 C 2.912287 2.508841 1.514527 0.000000 5 C 2.508843 2.912289 2.560331 1.558391 0.000000 6 C 1.391393 2.402873 2.734551 2.560332 1.514528 7 C 2.777426 3.110626 3.011539 3.290013 2.940349 8 C 3.110629 2.777438 2.290584 2.940357 3.289997 9 C 4.269730 3.877472 2.920657 3.028037 3.566167 10 O 4.561613 4.561623 3.720373 3.333173 3.333147 11 C 3.877466 4.269739 3.841518 3.566204 3.028035 12 O 5.196110 4.550240 3.402242 3.534198 4.413647 13 O 4.550234 5.196119 4.882695 4.413696 3.534215 14 H 1.087698 2.159391 3.379482 3.998807 3.482302 15 H 2.159391 1.087698 2.154194 3.482300 3.998809 16 H 3.386847 2.148300 1.087459 2.219488 3.540972 17 H 3.448468 2.947976 2.107220 1.097929 2.181801 18 H 3.852944 3.394680 2.160253 1.093530 2.209925 19 H 2.947986 3.448483 3.267740 2.181801 1.097928 20 H 3.394680 3.852939 3.337367 2.209924 1.093530 21 H 2.148300 3.386847 3.813159 3.540974 2.219488 22 H 2.824201 3.425875 3.718606 4.153477 3.616029 23 H 3.425877 2.824202 2.549674 3.616018 4.153456 6 7 8 9 10 6 C 0.000000 7 C 2.290565 0.000000 8 C 3.011525 1.397887 0.000000 9 C 3.841488 2.317730 1.479420 0.000000 10 O 3.720344 2.330938 2.330937 1.400172 0.000000 11 C 2.920640 1.479423 2.317730 2.277141 1.400169 12 O 4.882661 3.494429 2.437429 1.202144 2.272485 13 O 3.402233 2.437430 3.494428 3.414506 2.272484 14 H 2.154195 3.348166 3.830973 5.127029 5.400515 15 H 3.379482 3.830968 3.348180 4.543163 5.400528 16 H 3.813158 3.739286 2.674682 3.068107 4.142372 17 H 3.267732 4.351521 3.968255 4.029811 4.354585 18 H 3.337377 3.496767 2.986500 2.529770 2.791599 19 H 2.107222 3.968243 4.351509 4.629632 4.354551 20 H 2.160254 2.986482 3.496730 3.433418 2.791543 21 H 1.087459 2.674667 3.739275 4.531704 4.142336 22 H 2.549677 1.080121 2.216360 3.319391 3.305151 23 H 3.718594 2.216361 1.080120 2.217394 3.305153 11 12 13 14 15 11 C 0.000000 12 O 3.414505 0.000000 13 O 1.202144 4.485316 0.000000 14 H 4.543149 6.089731 5.095426 0.000000 15 H 5.127035 5.095445 6.089734 2.479509 0.000000 16 H 4.531734 3.168946 5.652611 4.271778 2.477155 17 H 4.629667 4.354238 5.402868 4.483477 3.800746 18 H 3.433484 2.809678 4.302239 4.935164 4.299770 19 H 4.029798 5.402821 4.354237 3.800754 4.483495 20 H 2.529755 4.302158 2.809697 4.299771 4.935159 21 H 3.068083 5.652577 3.168925 2.477154 4.271777 22 H 2.217395 4.465608 2.814852 3.032721 3.980093 23 H 3.319392 2.814855 4.465608 3.980104 3.032728 16 17 18 19 20 16 H 0.000000 17 H 2.575622 0.000000 18 H 2.502399 1.743443 0.000000 19 H 4.216200 2.281075 2.904785 0.000000 20 H 4.221588 2.904791 2.366516 1.743442 0.000000 21 H 4.884755 4.216190 4.221602 2.575614 2.502406 22 H 4.474390 5.154963 4.504621 4.523444 3.735030 23 H 2.632789 4.523437 3.735024 5.154950 4.504581 21 22 23 21 H 0.000000 22 H 2.632799 0.000000 23 H 4.474385 2.679467 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.332855 -0.701767 -0.701424 2 6 0 -2.332879 0.701690 -0.701443 3 6 0 -1.410521 1.367264 0.099953 4 6 0 -1.034964 0.779209 1.444178 5 6 0 -1.034927 -0.779182 1.444195 6 6 0 -1.410467 -1.367287 0.099986 7 6 0 0.413878 -0.698949 -1.113182 8 6 0 0.413867 0.698938 -1.113192 9 6 0 1.486313 1.138582 -0.193814 10 8 0 2.035765 0.000020 0.408067 11 6 0 1.486343 -1.138559 -0.193804 12 8 0 1.877090 2.242675 0.077151 13 8 0 1.877149 -2.242641 0.077164 14 1 0 -2.869965 -1.239813 -1.479309 15 1 0 -2.870005 1.239696 -1.479346 16 1 0 -1.284512 2.442366 -0.004187 17 1 0 -1.783558 1.140541 2.161461 18 1 0 -0.080237 1.183299 1.792051 19 1 0 -1.783494 -1.140535 2.161495 20 1 0 -0.080176 -1.183217 1.792067 21 1 0 -1.284429 -2.442388 -0.004122 22 1 0 0.126820 -1.339746 -1.933936 23 1 0 0.126788 1.339721 -1.933950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958688 0.8576466 0.6606273 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1687462511 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_EXO_TS_GUESS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000009 -0.000001 Ang= 0.00 deg. 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) = -612.679310958 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0092 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 0.000002976 -0.000007630 -0.000005844 2 6 0.000003393 0.000007660 -0.000006116 3 6 0.000005984 0.000000912 0.000003599 4 6 0.000000518 -0.000000235 0.000000256 5 6 0.000000209 0.000000176 -0.000000007 6 6 0.000006598 -0.000000878 0.000003676 7 6 -0.000008583 0.000008242 -0.000000840 8 6 -0.000007498 -0.000008262 -0.000000743 9 6 0.000007166 -0.000011787 0.000004853 10 8 -0.000014905 -0.000000266 -0.000008657 11 6 0.000007987 0.000011818 0.000004367 12 8 0.000001447 0.000005804 0.000009260 13 8 0.000001346 -0.000005658 0.000009396 14 1 0.000001988 0.000001582 -0.000000781 15 1 0.000001987 -0.000001552 -0.000000747 16 1 -0.000005073 -0.000001274 -0.000001100 17 1 0.000001973 -0.000000924 0.000000794 18 1 0.000003797 0.000003449 -0.000002889 19 1 0.000002221 0.000000942 0.000000662 20 1 0.000003779 -0.000003308 -0.000002740 21 1 -0.000005324 0.000001227 -0.000001151 22 1 -0.000005824 -0.000004741 -0.000002400 23 1 -0.000006163 0.000004704 -0.000002848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014905 RMS 0.000005170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007940 RMS 0.000002890 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03056 0.00106 0.00215 0.00515 0.01014 Eigenvalues --- 0.01415 0.01458 0.01464 0.01675 0.01774 Eigenvalues --- 0.02083 0.02357 0.02895 0.03439 0.03473 Eigenvalues --- 0.03620 0.03914 0.03995 0.04116 0.04322 Eigenvalues --- 0.04449 0.04704 0.05173 0.05318 0.06522 Eigenvalues --- 0.07324 0.07616 0.07841 0.08386 0.09029 Eigenvalues --- 0.10576 0.10892 0.11823 0.11916 0.12731 Eigenvalues --- 0.12885 0.14976 0.17877 0.18340 0.22870 Eigenvalues --- 0.24104 0.26476 0.26799 0.27265 0.27727 Eigenvalues --- 0.28039 0.29029 0.29338 0.29414 0.31239 Eigenvalues --- 0.31844 0.32919 0.32969 0.33393 0.33424 Eigenvalues --- 0.34711 0.34902 0.35228 0.40125 0.41285 Eigenvalues --- 0.44500 0.80619 0.82198 Eigenvectors required to have negative eigenvalues: R7 R15 D67 D11 D5 1 -0.56449 -0.56282 -0.13923 -0.13914 0.13866 D69 D17 D44 D14 D8 1 0.13817 0.13263 -0.13253 -0.12732 0.12708 RFO step: Lambda0=9.036104850D-10 Lambda=-3.15610991D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011023 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R2 2.62935 0.00001 0.00000 0.00002 0.00002 2.62937 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.62935 0.00001 0.00000 0.00003 0.00003 2.62937 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R6 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R7 4.32858 0.00001 0.00000 -0.00003 -0.00003 4.32854 R8 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R9 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R10 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R11 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R12 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R13 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R15 4.32854 0.00001 0.00000 0.00007 0.00007 4.32861 R16 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R17 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R18 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R19 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R20 2.79570 0.00000 0.00000 0.00002 0.00002 2.79572 R21 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R22 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R23 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R24 2.64594 0.00000 0.00000 0.00002 0.00002 2.64595 R25 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 A1 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A2 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A3 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A4 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A5 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A6 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A7 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A8 1.65426 0.00001 0.00000 0.00010 0.00010 1.65436 A9 2.08814 0.00000 0.00000 0.00002 0.00002 2.08816 A10 1.73076 -0.00001 0.00000 -0.00003 -0.00003 1.73073 A11 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A12 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A13 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A14 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A15 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93408 A16 1.90616 0.00000 0.00000 0.00002 0.00002 1.90617 A17 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A18 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A19 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A20 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A21 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A22 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A23 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93408 A24 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A25 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08271 A26 1.65427 0.00001 0.00000 0.00008 0.00008 1.65435 A27 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A28 1.73076 -0.00001 0.00000 -0.00005 -0.00005 1.73071 A29 2.02654 0.00000 0.00000 -0.00001 -0.00001 2.02652 A30 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A31 1.86688 0.00000 0.00000 -0.00002 -0.00002 1.86686 A32 1.73304 0.00000 0.00000 -0.00001 -0.00001 1.73302 A33 1.58848 0.00000 0.00000 0.00009 0.00009 1.58857 A34 1.87251 0.00000 0.00000 0.00001 0.00001 1.87253 A35 2.20589 0.00000 0.00000 -0.00006 -0.00006 2.20584 A36 2.08127 0.00000 0.00000 0.00001 0.00001 2.08128 A37 1.86688 0.00000 0.00000 0.00000 0.00000 1.86687 A38 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A39 1.58846 0.00000 0.00000 0.00013 0.00013 1.58859 A40 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A41 2.20590 0.00000 0.00000 -0.00007 -0.00007 2.20583 A42 2.08127 0.00000 0.00000 0.00000 0.00000 2.08128 A43 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A44 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A45 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A46 1.89914 0.00000 0.00000 0.00004 0.00004 1.89918 A47 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A48 2.27661 0.00001 0.00000 0.00004 0.00004 2.27665 A49 2.12044 0.00000 0.00000 -0.00004 -0.00004 2.12040 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 2.89043 0.00000 0.00000 0.00011 0.00011 2.89054 D3 -2.89044 0.00000 0.00000 -0.00009 -0.00009 -2.89053 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.62114 0.00000 0.00000 0.00004 0.00004 0.62117 D6 -1.18210 0.00000 0.00000 0.00005 0.00005 -1.18206 D7 -2.97014 0.00000 0.00000 0.00006 0.00006 -2.97009 D8 -2.77298 0.00000 0.00000 0.00015 0.00015 -2.77284 D9 1.70696 0.00000 0.00000 0.00015 0.00015 1.70712 D10 -0.08108 0.00000 0.00000 0.00016 0.00016 -0.08091 D11 -0.62113 0.00000 0.00000 -0.00006 -0.00006 -0.62119 D12 1.18210 0.00000 0.00000 -0.00004 -0.00004 1.18206 D13 2.97014 0.00000 0.00000 -0.00004 -0.00004 2.97010 D14 2.77298 0.00000 0.00000 -0.00015 -0.00015 2.77283 D15 -1.70697 0.00000 0.00000 -0.00013 -0.00013 -1.70710 D16 0.08107 0.00000 0.00000 -0.00013 -0.00013 0.08093 D17 0.58786 0.00000 0.00000 0.00005 0.00005 0.58791 D18 -1.50270 0.00000 0.00000 0.00002 0.00002 -1.50268 D19 2.78867 0.00000 0.00000 0.00001 0.00001 2.78868 D20 -1.17157 0.00000 0.00000 -0.00005 -0.00005 -1.17162 D21 3.02105 0.00000 0.00000 -0.00008 -0.00008 3.02098 D22 1.02923 -0.00001 0.00000 -0.00009 -0.00009 1.02915 D23 -2.98798 0.00000 0.00000 0.00004 0.00004 -2.98795 D24 1.20464 0.00000 0.00000 0.00001 0.00001 1.20465 D25 -0.78718 0.00000 0.00000 0.00000 0.00000 -0.78718 D26 -1.01529 0.00000 0.00000 0.00001 0.00001 -1.01529 D27 -2.95945 0.00000 0.00000 0.00001 0.00001 -2.95944 D28 1.23157 0.00000 0.00000 -0.00002 -0.00002 1.23156 D29 1.09233 0.00000 0.00000 0.00001 0.00001 1.09234 D30 -0.85182 0.00000 0.00000 0.00001 0.00001 -0.85181 D31 -2.94398 0.00000 0.00000 -0.00002 -0.00002 -2.94400 D32 -3.12585 0.00000 0.00000 -0.00003 -0.00003 -3.12588 D33 1.21318 0.00000 0.00000 -0.00003 -0.00003 1.21315 D34 -0.87899 0.00000 0.00000 -0.00005 -0.00005 -0.87904 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 -2.06243 0.00000 0.00000 -0.00003 -0.00003 -2.06246 D37 2.19263 0.00000 0.00000 -0.00004 -0.00004 2.19260 D38 2.06241 0.00000 0.00000 0.00004 0.00004 2.06244 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D40 -2.02813 0.00000 0.00000 0.00000 0.00000 -2.02814 D41 -2.19265 0.00000 0.00000 0.00004 0.00004 -2.19262 D42 2.02811 0.00000 0.00000 0.00001 0.00001 2.02812 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D44 -0.58785 0.00000 0.00000 -0.00005 -0.00005 -0.58789 D45 1.17159 0.00000 0.00000 0.00002 0.00002 1.17161 D46 2.98801 0.00000 0.00000 -0.00007 -0.00007 2.98794 D47 1.50271 0.00000 0.00000 -0.00002 -0.00002 1.50270 D48 -3.02103 0.00000 0.00000 0.00005 0.00005 -3.02098 D49 -1.20461 0.00000 0.00000 -0.00004 -0.00004 -1.20466 D50 -2.78865 0.00000 0.00000 -0.00001 -0.00001 -2.78866 D51 -1.02921 0.00001 0.00000 0.00006 0.00006 -1.02915 D52 0.78720 0.00000 0.00000 -0.00003 -0.00003 0.78717 D53 1.01532 0.00000 0.00000 -0.00004 -0.00004 1.01527 D54 2.95947 0.00000 0.00000 -0.00004 -0.00004 2.95943 D55 -1.23156 0.00000 0.00000 -0.00001 -0.00001 -1.23157 D56 -1.09231 0.00000 0.00000 -0.00004 -0.00004 -1.09236 D57 0.85184 0.00000 0.00000 -0.00004 -0.00004 0.85180 D58 2.94400 0.00000 0.00000 -0.00001 -0.00001 2.94399 D59 3.12587 0.00000 0.00000 -0.00001 -0.00001 3.12587 D60 -1.21316 0.00000 0.00000 0.00000 0.00000 -1.21316 D61 0.87900 0.00000 0.00000 0.00003 0.00003 0.87903 D62 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D63 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 D64 -1.82116 0.00000 0.00000 -0.00011 -0.00011 -1.82127 D65 -1.84608 0.00000 0.00000 0.00004 0.00004 -1.84604 D66 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D67 2.61596 0.00000 0.00000 -0.00009 -0.00009 2.61586 D68 1.82117 0.00000 0.00000 0.00009 0.00009 1.82126 D69 -2.61595 0.00000 0.00000 0.00008 0.00008 -2.61588 D70 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D71 -1.86498 0.00000 0.00000 -0.00026 -0.00026 -1.86524 D72 1.25508 0.00000 0.00000 -0.00027 -0.00027 1.25480 D73 0.07471 0.00000 0.00000 -0.00028 -0.00028 0.07443 D74 -3.08842 0.00000 0.00000 -0.00029 -0.00029 -3.08871 D75 2.73498 0.00000 0.00000 -0.00036 -0.00036 2.73462 D76 -0.42815 0.00000 0.00000 -0.00037 -0.00037 -0.42852 D77 1.86500 0.00000 0.00000 0.00024 0.00024 1.86524 D78 -1.25506 0.00000 0.00000 0.00026 0.00026 -1.25481 D79 -0.07469 0.00000 0.00000 0.00025 0.00025 -0.07445 D80 3.08843 0.00000 0.00000 0.00026 0.00026 3.08869 D81 -2.73498 0.00000 0.00000 0.00038 0.00038 -2.73461 D82 0.42814 0.00000 0.00000 0.00039 0.00039 0.42854 D83 0.12274 -0.00001 0.00000 -0.00042 -0.00042 0.12232 D84 -3.03807 0.00000 0.00000 -0.00044 -0.00044 -3.03851 D85 -0.12275 0.00001 0.00000 0.00044 0.00044 -0.12231 D86 3.03807 0.00000 0.00000 0.00045 0.00045 3.03851 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.532870D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3914 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,8) 2.2906 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5584 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0979 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0935 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R13 R(5,19) 1.0979 -DE/DX = 0.0 ! ! R14 R(5,20) 1.0935 -DE/DX = 0.0 ! ! R15 R(6,7) 2.2906 -DE/DX = 0.0 ! ! R16 R(6,21) 1.0875 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3979 -DE/DX = 0.0 ! ! R18 R(7,11) 1.4794 -DE/DX = 0.0 ! ! R19 R(7,22) 1.0801 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4794 -DE/DX = 0.0 ! ! R21 R(8,23) 1.0801 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4002 -DE/DX = 0.0 ! ! R23 R(9,12) 1.2021 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4002 -DE/DX = 0.0 ! ! R25 R(11,13) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5765 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6465 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.1768 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5765 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.6464 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.1768 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3307 -DE/DX = 0.0 ! ! A8 A(2,3,8) 94.7823 -DE/DX = 0.0 ! ! A9 A(2,3,16) 119.6415 -DE/DX = 0.0 ! ! A10 A(4,3,8) 99.1651 -DE/DX = 0.0 ! ! A11 A(4,3,16) 116.112 -DE/DX = 0.0 ! ! A12 A(8,3,16) 98.3631 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8483 -DE/DX = 0.0 ! ! A14 A(3,4,17) 106.4387 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.8157 -DE/DX = 0.0 ! ! A16 A(5,4,17) 109.2149 -DE/DX = 0.0 ! ! A17 A(5,4,18) 111.685 -DE/DX = 0.0 ! ! A18 A(17,4,18) 105.4167 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8483 -DE/DX = 0.0 ! ! A20 A(4,5,19) 109.2149 -DE/DX = 0.0 ! ! A21 A(4,5,20) 111.6849 -DE/DX = 0.0 ! ! A22 A(6,5,19) 106.4389 -DE/DX = 0.0 ! ! A23 A(6,5,20) 110.8157 -DE/DX = 0.0 ! ! A24 A(19,5,20) 105.4166 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.3307 -DE/DX = 0.0 ! ! A26 A(1,6,7) 94.7825 -DE/DX = 0.0 ! ! A27 A(1,6,21) 119.6414 -DE/DX = 0.0 ! ! A28 A(5,6,7) 99.1655 -DE/DX = 0.0 ! ! A29 A(5,6,21) 116.1119 -DE/DX = 0.0 ! ! A30 A(7,6,21) 98.3632 -DE/DX = 0.0 ! ! A31 A(6,7,8) 106.9643 -DE/DX = 0.0 ! ! A32 A(6,7,11) 99.2957 -DE/DX = 0.0 ! ! A33 A(6,7,22) 91.0133 -DE/DX = 0.0 ! ! A34 A(8,7,11) 107.2871 -DE/DX = 0.0 ! ! A35 A(8,7,22) 126.3884 -DE/DX = 0.0 ! ! A36 A(11,7,22) 119.2479 -DE/DX = 0.0 ! ! A37 A(3,8,7) 106.9642 -DE/DX = 0.0 ! ! A38 A(3,8,9) 99.2959 -DE/DX = 0.0 ! ! A39 A(3,8,23) 91.0121 -DE/DX = 0.0 ! ! A40 A(7,8,9) 107.2873 -DE/DX = 0.0 ! ! A41 A(7,8,23) 126.3886 -DE/DX = 0.0 ! ! A42 A(9,8,23) 119.2481 -DE/DX = 0.0 ! ! A43 A(8,9,10) 108.0565 -DE/DX = 0.0 ! ! A44 A(8,9,12) 130.4401 -DE/DX = 0.0 ! ! A45 A(10,9,12) 121.4921 -DE/DX = 0.0 ! ! A46 A(9,10,11) 108.8127 -DE/DX = 0.0 ! ! A47 A(7,11,10) 108.0565 -DE/DX = 0.0 ! ! A48 A(7,11,13) 130.44 -DE/DX = 0.0 ! ! A49 A(10,11,13) 121.4923 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 165.6096 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -165.6102 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 35.5885 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -67.7296 -DE/DX = 0.0 ! ! D7 D(2,1,6,21) -170.1767 -DE/DX = 0.0 ! ! D8 D(14,1,6,5) -158.8802 -DE/DX = 0.0 ! ! D9 D(14,1,6,7) 97.8017 -DE/DX = 0.0 ! ! D10 D(14,1,6,21) -4.6454 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -35.5882 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 67.7293 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 170.1763 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) 158.8803 -DE/DX = 0.0 ! ! D15 D(15,2,3,8) -97.8022 -DE/DX = 0.0 ! ! D16 D(15,2,3,16) 4.6447 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 33.6819 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) -86.0984 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 159.7788 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -67.1261 -DE/DX = 0.0 ! ! D21 D(8,3,4,17) 173.0936 -DE/DX = 0.0 ! ! D22 D(8,3,4,18) 58.9708 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -171.1989 -DE/DX = 0.0 ! ! D24 D(16,3,4,17) 69.0208 -DE/DX = 0.0 ! ! D25 D(16,3,4,18) -45.102 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) -58.172 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) -169.564 -DE/DX = 0.0 ! ! D28 D(2,3,8,23) 70.564 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) 62.5861 -DE/DX = 0.0 ! ! D30 D(4,3,8,9) -48.8059 -DE/DX = 0.0 ! ! D31 D(4,3,8,23) -168.6778 -DE/DX = 0.0 ! ! D32 D(16,3,8,7) -179.0982 -DE/DX = 0.0 ! ! D33 D(16,3,8,9) 69.5098 -DE/DX = 0.0 ! ! D34 D(16,3,8,23) -50.3621 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0005 -DE/DX = 0.0 ! ! D36 D(3,4,5,19) -118.1685 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 125.6287 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) 118.1673 -DE/DX = 0.0 ! ! D39 D(17,4,5,19) -0.0007 -DE/DX = 0.0 ! ! D40 D(17,4,5,20) -116.2035 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) -125.6298 -DE/DX = 0.0 ! ! D42 D(18,4,5,19) 116.2022 -DE/DX = 0.0 ! ! D43 D(18,4,5,20) -0.0006 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -33.6812 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) 67.1272 -DE/DX = 0.0 ! ! D46 D(4,5,6,21) 171.2003 -DE/DX = 0.0 ! ! D47 D(19,5,6,1) 86.0992 -DE/DX = 0.0 ! ! D48 D(19,5,6,7) -173.0923 -DE/DX = 0.0 ! ! D49 D(19,5,6,21) -69.0193 -DE/DX = 0.0 ! ! D50 D(20,5,6,1) -159.778 -DE/DX = 0.0 ! ! D51 D(20,5,6,7) -58.9695 -DE/DX = 0.0 ! ! D52 D(20,5,6,21) 45.1035 -DE/DX = 0.0 ! ! D53 D(1,6,7,8) 58.1733 -DE/DX = 0.0 ! ! D54 D(1,6,7,11) 169.5651 -DE/DX = 0.0 ! ! D55 D(1,6,7,22) -70.563 -DE/DX = 0.0 ! ! D56 D(5,6,7,8) -62.5849 -DE/DX = 0.0 ! ! D57 D(5,6,7,11) 48.8069 -DE/DX = 0.0 ! ! D58 D(5,6,7,22) 168.6788 -DE/DX = 0.0 ! ! D59 D(21,6,7,8) 179.0994 -DE/DX = 0.0 ! ! D60 D(21,6,7,11) -69.5088 -DE/DX = 0.0 ! ! D61 D(21,6,7,22) 50.3631 -DE/DX = 0.0 ! ! D62 D(6,7,8,3) -0.0007 -DE/DX = 0.0 ! ! D63 D(6,7,8,9) 105.7712 -DE/DX = 0.0 ! ! D64 D(6,7,8,23) -104.3449 -DE/DX = 0.0 ! ! D65 D(11,7,8,3) -105.7725 -DE/DX = 0.0 ! ! D66 D(11,7,8,9) -0.0006 -DE/DX = 0.0 ! ! D67 D(11,7,8,23) 149.8833 -DE/DX = 0.0 ! ! D68 D(22,7,8,3) 104.3451 -DE/DX = 0.0 ! ! D69 D(22,7,8,9) -149.883 -DE/DX = 0.0 ! ! D70 D(22,7,8,23) 0.0009 -DE/DX = 0.0 ! ! D71 D(6,7,11,10) -106.8556 -DE/DX = 0.0 ! ! D72 D(6,7,11,13) 71.9106 -DE/DX = 0.0 ! ! D73 D(8,7,11,10) 4.2806 -DE/DX = 0.0 ! ! D74 D(8,7,11,13) -176.9532 -DE/DX = 0.0 ! ! D75 D(22,7,11,10) 156.7026 -DE/DX = 0.0 ! ! D76 D(22,7,11,13) -24.5312 -DE/DX = 0.0 ! ! D77 D(3,8,9,10) 106.8565 -DE/DX = 0.0 ! ! D78 D(3,8,9,12) -71.9098 -DE/DX = 0.0 ! ! D79 D(7,8,9,10) -4.2797 -DE/DX = 0.0 ! ! D80 D(7,8,9,12) 176.954 -DE/DX = 0.0 ! ! D81 D(23,8,9,10) -156.7029 -DE/DX = 0.0 ! ! D82 D(23,8,9,12) 24.5308 -DE/DX = 0.0 ! ! D83 D(8,9,10,11) 7.0325 -DE/DX = 0.0 ! ! D84 D(12,9,10,11) -174.0686 -DE/DX = 0.0 ! ! D85 D(9,10,11,7) -7.0329 -DE/DX = 0.0 ! ! D86 D(9,10,11,13) 174.0683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357179 0.702010 -0.617034 2 6 0 2.357327 -0.701447 -0.617190 3 6 0 1.404447 -1.367180 0.147524 4 6 0 0.976650 -0.779292 1.476121 5 6 0 0.976475 0.779099 1.476290 6 6 0 1.404151 1.367371 0.147822 7 6 0 -0.371387 0.699003 -1.135703 8 6 0 -0.371252 -0.698885 -1.135850 9 6 0 -1.478731 -1.138712 -0.259081 10 8 0 -2.051361 -0.000257 0.321004 11 6 0 -1.478963 1.138428 -0.258849 12 8 0 -1.879691 -2.242866 -0.003685 13 8 0 -1.880146 2.242450 -0.003236 14 1 0 2.924199 1.240180 -1.373307 15 1 0 2.924459 -1.239329 -1.373584 16 1 0 1.282694 -2.442282 0.038438 17 1 0 1.696705 -1.140634 2.222045 18 1 0 0.009106 -1.183498 1.786419 19 1 0 1.696438 1.140442 2.222300 20 1 0 0.008836 1.183018 1.786665 21 1 0 1.282178 2.442473 0.038979 22 1 0 -0.052564 1.339907 -1.944564 23 1 0 -0.052295 -1.339560 -1.944838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403457 0.000000 3 C 2.402872 1.391391 0.000000 4 C 2.912287 2.508841 1.514527 0.000000 5 C 2.508843 2.912289 2.560331 1.558391 0.000000 6 C 1.391393 2.402873 2.734551 2.560332 1.514528 7 C 2.777426 3.110626 3.011539 3.290013 2.940349 8 C 3.110629 2.777438 2.290584 2.940357 3.289997 9 C 4.269730 3.877472 2.920657 3.028037 3.566167 10 O 4.561613 4.561623 3.720373 3.333173 3.333147 11 C 3.877466 4.269739 3.841518 3.566204 3.028035 12 O 5.196110 4.550240 3.402242 3.534198 4.413647 13 O 4.550234 5.196119 4.882695 4.413696 3.534215 14 H 1.087698 2.159391 3.379482 3.998807 3.482302 15 H 2.159391 1.087698 2.154194 3.482300 3.998809 16 H 3.386847 2.148300 1.087459 2.219488 3.540972 17 H 3.448468 2.947976 2.107220 1.097929 2.181801 18 H 3.852944 3.394680 2.160253 1.093530 2.209925 19 H 2.947986 3.448483 3.267740 2.181801 1.097928 20 H 3.394680 3.852939 3.337367 2.209924 1.093530 21 H 2.148300 3.386847 3.813159 3.540974 2.219488 22 H 2.824201 3.425875 3.718606 4.153477 3.616029 23 H 3.425877 2.824202 2.549674 3.616018 4.153456 6 7 8 9 10 6 C 0.000000 7 C 2.290565 0.000000 8 C 3.011525 1.397887 0.000000 9 C 3.841488 2.317730 1.479420 0.000000 10 O 3.720344 2.330938 2.330937 1.400172 0.000000 11 C 2.920640 1.479423 2.317730 2.277141 1.400169 12 O 4.882661 3.494429 2.437429 1.202144 2.272485 13 O 3.402233 2.437430 3.494428 3.414506 2.272484 14 H 2.154195 3.348166 3.830973 5.127029 5.400515 15 H 3.379482 3.830968 3.348180 4.543163 5.400528 16 H 3.813158 3.739286 2.674682 3.068107 4.142372 17 H 3.267732 4.351521 3.968255 4.029811 4.354585 18 H 3.337377 3.496767 2.986500 2.529770 2.791599 19 H 2.107222 3.968243 4.351509 4.629632 4.354551 20 H 2.160254 2.986482 3.496730 3.433418 2.791543 21 H 1.087459 2.674667 3.739275 4.531704 4.142336 22 H 2.549677 1.080121 2.216360 3.319391 3.305151 23 H 3.718594 2.216361 1.080120 2.217394 3.305153 11 12 13 14 15 11 C 0.000000 12 O 3.414505 0.000000 13 O 1.202144 4.485316 0.000000 14 H 4.543149 6.089731 5.095426 0.000000 15 H 5.127035 5.095445 6.089734 2.479509 0.000000 16 H 4.531734 3.168946 5.652611 4.271778 2.477155 17 H 4.629667 4.354238 5.402868 4.483477 3.800746 18 H 3.433484 2.809678 4.302239 4.935164 4.299770 19 H 4.029798 5.402821 4.354237 3.800754 4.483495 20 H 2.529755 4.302158 2.809697 4.299771 4.935159 21 H 3.068083 5.652577 3.168925 2.477154 4.271777 22 H 2.217395 4.465608 2.814852 3.032721 3.980093 23 H 3.319392 2.814855 4.465608 3.980104 3.032728 16 17 18 19 20 16 H 0.000000 17 H 2.575622 0.000000 18 H 2.502399 1.743443 0.000000 19 H 4.216200 2.281075 2.904785 0.000000 20 H 4.221588 2.904791 2.366516 1.743442 0.000000 21 H 4.884755 4.216190 4.221602 2.575614 2.502406 22 H 4.474390 5.154963 4.504621 4.523444 3.735030 23 H 2.632789 4.523437 3.735024 5.154950 4.504581 21 22 23 21 H 0.000000 22 H 2.632799 0.000000 23 H 4.474385 2.679467 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.332855 -0.701767 -0.701424 2 6 0 -2.332879 0.701690 -0.701443 3 6 0 -1.410521 1.367264 0.099953 4 6 0 -1.034964 0.779209 1.444178 5 6 0 -1.034927 -0.779182 1.444195 6 6 0 -1.410467 -1.367287 0.099986 7 6 0 0.413878 -0.698949 -1.113182 8 6 0 0.413867 0.698938 -1.113192 9 6 0 1.486313 1.138582 -0.193814 10 8 0 2.035765 0.000020 0.408067 11 6 0 1.486343 -1.138559 -0.193804 12 8 0 1.877090 2.242675 0.077151 13 8 0 1.877149 -2.242641 0.077164 14 1 0 -2.869965 -1.239813 -1.479309 15 1 0 -2.870005 1.239696 -1.479346 16 1 0 -1.284512 2.442366 -0.004187 17 1 0 -1.783558 1.140541 2.161461 18 1 0 -0.080237 1.183299 1.792051 19 1 0 -1.783494 -1.140535 2.161495 20 1 0 -0.080176 -1.183217 1.792067 21 1 0 -1.284429 -2.442388 -0.004122 22 1 0 0.126820 -1.339746 -1.933936 23 1 0 0.126788 1.339721 -1.933950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958688 0.8576466 0.6606273 ********************************************************************** 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) (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) (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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39702 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42320 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899073 0.514810 -0.039101 -0.029367 -0.031818 0.538864 2 C 0.514810 4.899072 0.538865 -0.031818 -0.029368 -0.039100 3 C -0.039101 0.538865 4.979780 0.381305 -0.033532 -0.022523 4 C -0.029367 -0.031818 0.381305 5.081260 0.321512 -0.033532 5 C -0.031818 -0.029368 -0.033532 0.321512 5.081262 0.381304 6 C 0.538864 -0.039100 -0.022523 -0.033532 0.381304 4.979783 7 C -0.010274 -0.028570 -0.016542 -0.009482 -0.004649 0.099025 8 C -0.028570 -0.010273 0.099023 -0.004649 -0.009482 -0.016543 9 C 0.000411 0.000629 -0.001985 -0.004081 0.000600 -0.000146 10 O -0.000002 -0.000002 -0.001347 0.001221 0.001221 -0.001347 11 C 0.000629 0.000411 -0.000146 0.000600 -0.004081 -0.001985 12 O 0.000003 0.000156 -0.000623 -0.003707 0.000024 0.000013 13 O 0.000156 0.000003 0.000013 0.000024 -0.003707 -0.000623 14 H 0.370493 -0.047984 0.005577 -0.000144 0.005151 -0.048888 15 H -0.047984 0.370493 -0.048888 0.005151 -0.000144 0.005577 16 H 0.006560 -0.039222 0.364986 -0.045513 0.004806 0.000205 17 H 0.001709 -0.006105 -0.038409 0.376815 -0.032830 0.001985 18 H 0.000809 0.003525 -0.031109 0.360087 -0.026268 0.001458 19 H -0.006105 0.001709 0.001986 -0.032829 0.376815 -0.038408 20 H 0.003525 0.000809 0.001458 -0.026268 0.360087 -0.031109 21 H -0.039222 0.006560 0.000205 0.004806 -0.045513 0.364986 22 H -0.004738 -0.000017 0.000915 0.000096 0.000908 -0.010208 23 H -0.000017 -0.004738 -0.010208 0.000908 0.000096 0.000915 7 8 9 10 11 12 1 C -0.010274 -0.028570 0.000411 -0.000002 0.000629 0.000003 2 C -0.028570 -0.010273 0.000629 -0.000002 0.000411 0.000156 3 C -0.016542 0.099023 -0.001985 -0.001347 -0.000146 -0.000623 4 C -0.009482 -0.004649 -0.004081 0.001221 0.000600 -0.003707 5 C -0.004649 -0.009482 0.000600 0.001221 -0.004081 0.000024 6 C 0.099025 -0.016543 -0.000146 -0.001347 -0.001985 0.000013 7 C 5.385468 0.356868 -0.029128 -0.098224 0.327332 0.003832 8 C 0.356868 5.385464 0.327336 -0.098225 -0.029127 -0.074053 9 C -0.029128 0.327336 4.324124 0.209088 -0.024533 0.590953 10 O -0.098224 -0.098225 0.209088 8.376180 0.209087 -0.063851 11 C 0.327332 -0.029127 -0.024533 0.209087 4.324128 -0.000008 12 O 0.003832 -0.074053 0.590953 -0.063851 -0.000008 7.998493 13 O -0.074053 0.003832 -0.000008 -0.063851 0.590954 -0.000030 14 H 0.000789 -0.000162 0.000006 0.000000 -0.000021 0.000000 15 H -0.000162 0.000789 -0.000021 0.000000 0.000006 -0.000001 16 H 0.001322 -0.011800 -0.000329 0.000042 -0.000007 0.002158 17 H 0.000118 0.001864 0.000185 0.000040 -0.000058 -0.000021 18 H 0.000913 -0.008217 0.007960 -0.000003 -0.000192 0.004245 19 H 0.001864 0.000118 -0.000058 0.000040 0.000185 -0.000001 20 H -0.008217 0.000913 -0.000192 -0.000002 0.007960 -0.000014 21 H -0.011801 0.001322 -0.000007 0.000042 -0.000329 0.000000 22 H 0.365869 -0.031302 0.004091 0.002657 -0.029702 -0.000034 23 H -0.031302 0.365869 -0.029702 0.002657 0.004091 0.000190 13 14 15 16 17 18 1 C 0.000156 0.370493 -0.047984 0.006560 0.001709 0.000809 2 C 0.000003 -0.047984 0.370493 -0.039222 -0.006105 0.003525 3 C 0.000013 0.005577 -0.048888 0.364986 -0.038409 -0.031109 4 C 0.000024 -0.000144 0.005151 -0.045513 0.376815 0.360087 5 C -0.003707 0.005151 -0.000144 0.004806 -0.032830 -0.026268 6 C -0.000623 -0.048888 0.005577 0.000205 0.001985 0.001458 7 C -0.074053 0.000789 -0.000162 0.001322 0.000118 0.000913 8 C 0.003832 -0.000162 0.000789 -0.011800 0.001864 -0.008217 9 C -0.000008 0.000006 -0.000021 -0.000329 0.000185 0.007960 10 O -0.063851 0.000000 0.000000 0.000042 0.000040 -0.000003 11 C 0.590954 -0.000021 0.000006 -0.000007 -0.000058 -0.000192 12 O -0.000030 0.000000 -0.000001 0.002158 -0.000021 0.004245 13 O 7.998491 -0.000001 0.000000 0.000000 -0.000001 -0.000013 14 H -0.000001 0.585945 -0.006812 -0.000125 -0.000004 0.000013 15 H 0.000000 -0.006812 0.585945 -0.006821 -0.000045 -0.000168 16 H 0.000000 -0.000125 -0.006821 0.562649 -0.000810 -0.000899 17 H -0.000001 -0.000004 -0.000045 -0.000810 0.572292 -0.035938 18 H -0.000013 0.000013 -0.000168 -0.000899 -0.035938 0.544452 19 H -0.000021 -0.000045 -0.000004 -0.000103 -0.012212 0.003827 20 H 0.004245 -0.000168 0.000013 -0.000129 0.003827 -0.008526 21 H 0.002158 -0.006821 -0.000125 -0.000003 -0.000103 -0.000129 22 H 0.000190 0.000777 -0.000002 -0.000033 0.000005 -0.000021 23 H -0.000034 -0.000002 0.000777 -0.000684 -0.000035 0.000148 19 20 21 22 23 1 C -0.006105 0.003525 -0.039222 -0.004738 -0.000017 2 C 0.001709 0.000809 0.006560 -0.000017 -0.004738 3 C 0.001986 0.001458 0.000205 0.000915 -0.010208 4 C -0.032829 -0.026268 0.004806 0.000096 0.000908 5 C 0.376815 0.360087 -0.045513 0.000908 0.000096 6 C -0.038408 -0.031109 0.364986 -0.010208 0.000915 7 C 0.001864 -0.008217 -0.011801 0.365869 -0.031302 8 C 0.000118 0.000913 0.001322 -0.031302 0.365869 9 C -0.000058 -0.000192 -0.000007 0.004091 -0.029702 10 O 0.000040 -0.000002 0.000042 0.002657 0.002657 11 C 0.000185 0.007960 -0.000329 -0.029702 0.004091 12 O -0.000001 -0.000014 0.000000 -0.000034 0.000190 13 O -0.000021 0.004245 0.002158 0.000190 -0.000034 14 H -0.000045 -0.000168 -0.006821 0.000777 -0.000002 15 H -0.000004 0.000013 -0.000125 -0.000002 0.000777 16 H -0.000103 -0.000129 -0.000003 -0.000033 -0.000684 17 H -0.012212 0.003827 -0.000103 0.000005 -0.000035 18 H 0.003827 -0.008526 -0.000129 -0.000021 0.000148 19 H 0.572291 -0.035938 -0.000810 -0.000035 0.000005 20 H -0.035938 0.544452 -0.000898 0.000148 -0.000021 21 H -0.000810 -0.000898 0.562649 -0.000684 -0.000033 22 H -0.000035 0.000148 -0.000684 0.528288 -0.002775 23 H 0.000005 -0.000021 -0.000033 -0.002775 0.528287 Mulliken charges: 1 1 C -0.099844 2 C -0.099844 3 C -0.129700 4 C -0.312393 5 C -0.312394 6 C -0.129701 7 C -0.220996 8 C -0.220996 9 C 0.624807 10 O -0.475419 11 C 0.624807 12 O -0.457725 13 O -0.457724 14 H 0.142426 15 H 0.142426 16 H 0.163749 17 H 0.167730 18 H 0.184045 19 H 0.167731 20 H 0.184046 21 H 0.163750 22 H 0.175610 23 H 0.175610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042582 2 C 0.042582 3 C 0.034049 4 C 0.039382 5 C 0.039383 6 C 0.034049 7 C -0.045387 8 C -0.045386 9 C 0.624807 10 O -0.475419 11 C 0.624807 12 O -0.457725 13 O -0.457724 Electronic spatial extent (au): = 1897.9439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3052 Y= -0.0001 Z= -1.6310 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4281 YY= -81.7944 ZZ= -68.4206 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6011 YYY= -0.0008 ZZZ= 0.8654 XYY= -26.9275 XXY= 0.0007 XXZ= -10.7806 XZZ= 0.2095 YZZ= 0.0000 YYZ= -4.0828 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9048 YYYY= -844.9272 ZZZZ= -410.9030 XXXY= 0.0013 XXXZ= 8.2062 YYYX= -0.0005 YYYZ= 0.0002 ZZZX= 4.2243 ZZZY= -0.0002 XXYY= -374.7284 XXZZ= -253.6023 YYZZ= -189.1904 XXYZ= 0.0004 YYXZ= 0.9412 ZZXY= -0.0001 N-N= 8.141687462511D+02 E-N=-3.055690558967D+03 KE= 6.071047450890D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FTS|RB3LYP|6-31G(d)|C10H10O3|SB4510|0 5-Dec-2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=conne ctivity||Exo TS optimization and freq. calculation (B3LYP, 6-31G(d))|| 0,1|C,2.3571790421,0.7020099487,-0.6170343328|C,2.3573273123,-0.701446 7209,-0.6171904751|C,1.4044467688,-1.3671799622,0.1475237|C,0.97665032 37,-0.7792923709,1.4761212129|C,0.9764747556,0.7790990955,1.476289592| C,1.4041508755,1.3673711911,0.1478222209|C,-0.3713867042,0.6990026752, -1.1357030053|C,-0.3712519843,-0.6988847291,-1.1358501455|C,-1.4787312 659,-1.138712175,-0.2590806275|O,-2.0513606529,-0.0002573885,0.3210038 551|C,-1.4789625405,1.1384283572,-0.2588491226|O,-1.8796905095,-2.2428 658578,-0.0036850587|O,-1.8801459741,2.2424500161,-0.0032357428|H,2.92 41987677,1.240180304,-1.3733068223|H,2.9244588343,-1.2393286984,-1.373 5844559|H,1.2826941804,-2.4422818161,0.0384384785|H,1.6967045114,-1.14 06335455,2.2220447374|H,0.0091064948,-1.1834978751,1.786419272|H,1.696 4376702,1.1404417379,2.2222999964|H,0.0088361755,1.1830176467,1.786665 1953|H,1.2821781273,2.4424727032,0.0389789689|H,-0.0525641792,1.339906 6717,-1.9445635714|H,-0.0522950291,-1.3395602078,-1.9448378693||Versio n=EM64W-G09RevD.01|State=1-A|HF=-612.679311|RMSD=6.674e-009|RMSF=5.170 e-006|Dipole=2.1106875,0.0002654,-0.5597071|Quadrupole=-3.2224119,-3.4 051493,6.6275612,-0.0000607,0.9559575,-0.0009151|PG=C01 [X(C10H10O3)]| |@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 33 minutes 6.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 14:17:56 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_EXO_TS_GUESS_2.chk" ----------------------------------------------------------- Exo TS optimization and freq. calculation (B3LYP, 6-31G(d)) ----------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3571790421,0.7020099487,-0.6170343328 C,0,2.3573273123,-0.7014467209,-0.6171904751 C,0,1.4044467688,-1.3671799622,0.1475237 C,0,0.9766503237,-0.7792923709,1.4761212129 C,0,0.9764747556,0.7790990955,1.476289592 C,0,1.4041508755,1.3673711911,0.1478222209 C,0,-0.3713867042,0.6990026752,-1.1357030053 C,0,-0.3712519843,-0.6988847291,-1.1358501455 C,0,-1.4787312659,-1.138712175,-0.2590806275 O,0,-2.0513606529,-0.0002573885,0.3210038551 C,0,-1.4789625405,1.1384283572,-0.2588491226 O,0,-1.8796905095,-2.2428658578,-0.0036850587 O,0,-1.8801459741,2.2424500161,-0.0032357428 H,0,2.9241987677,1.240180304,-1.3733068223 H,0,2.9244588343,-1.2393286984,-1.3735844559 H,0,1.2826941804,-2.4422818161,0.0384384785 H,0,1.6967045114,-1.1406335455,2.2220447374 H,0,0.0091064948,-1.1834978751,1.786419272 H,0,1.6964376702,1.1404417379,2.2222999964 H,0,0.0088361755,1.1830176467,1.7866651953 H,0,1.2821781273,2.4424727032,0.0389789689 H,0,-0.0525641792,1.3399066717,-1.9445635714 H,0,-0.0522950291,-1.3395602078,-1.9448378693 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3914 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3914 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R7 R(3,8) 2.2906 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5584 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0979 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.2906 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3979 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.4794 calculate D2E/DX2 analytically ! ! R19 R(7,22) 1.0801 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4794 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.0801 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.4002 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.2021 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4002 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5765 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.6465 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.1768 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5765 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 119.6464 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.1768 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3307 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 94.7823 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 119.6415 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 99.1651 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 116.112 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 98.3631 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8483 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 106.4387 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 110.8157 calculate D2E/DX2 analytically ! ! A16 A(5,4,17) 109.2149 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 111.685 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 105.4167 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8483 calculate D2E/DX2 analytically ! ! A20 A(4,5,19) 109.2149 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 111.6849 calculate D2E/DX2 analytically ! ! A22 A(6,5,19) 106.4389 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 110.8157 calculate D2E/DX2 analytically ! ! A24 A(19,5,20) 105.4166 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.3307 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 94.7825 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 119.6414 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 99.1655 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 116.1119 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 98.3632 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 106.9643 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 99.2957 calculate D2E/DX2 analytically ! ! A33 A(6,7,22) 91.0133 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 107.2871 calculate D2E/DX2 analytically ! ! A35 A(8,7,22) 126.3884 calculate D2E/DX2 analytically ! ! A36 A(11,7,22) 119.2479 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 106.9642 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 99.2959 calculate D2E/DX2 analytically ! ! A39 A(3,8,23) 91.0121 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 107.2873 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 126.3886 calculate D2E/DX2 analytically ! ! A42 A(9,8,23) 119.2481 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 108.0565 calculate D2E/DX2 analytically ! ! A44 A(8,9,12) 130.4401 calculate D2E/DX2 analytically ! ! A45 A(10,9,12) 121.4921 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 108.8127 calculate D2E/DX2 analytically ! ! A47 A(7,11,10) 108.0565 calculate D2E/DX2 analytically ! ! A48 A(7,11,13) 130.44 calculate D2E/DX2 analytically ! ! A49 A(10,11,13) 121.4923 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 165.6096 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -165.6102 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,15) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.5885 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -67.7296 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,21) -170.1767 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,5) -158.8802 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,7) 97.8017 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,21) -4.6454 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.5882 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 67.7293 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 170.1763 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) 158.8803 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,8) -97.8022 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,16) 4.6447 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6819 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -86.0984 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 159.7788 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) -67.1261 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,17) 173.0936 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,18) 58.9708 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -171.1989 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,17) 69.0208 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,18) -45.102 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) -58.172 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) -169.564 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,23) 70.564 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) 62.5861 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,9) -48.8059 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,23) -168.6778 calculate D2E/DX2 analytically ! ! D32 D(16,3,8,7) -179.0982 calculate D2E/DX2 analytically ! ! D33 D(16,3,8,9) 69.5098 calculate D2E/DX2 analytically ! ! D34 D(16,3,8,23) -50.3621 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0005 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,19) -118.1685 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 125.6287 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) 118.1673 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,19) -0.0007 calculate D2E/DX2 analytically ! ! D40 D(17,4,5,20) -116.2035 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) -125.6298 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,19) 116.2022 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,20) -0.0006 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.6812 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) 67.1272 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,21) 171.2003 calculate D2E/DX2 analytically ! ! D47 D(19,5,6,1) 86.0992 calculate D2E/DX2 analytically ! ! D48 D(19,5,6,7) -173.0923 calculate D2E/DX2 analytically ! ! D49 D(19,5,6,21) -69.0193 calculate D2E/DX2 analytically ! ! D50 D(20,5,6,1) -159.778 calculate D2E/DX2 analytically ! ! D51 D(20,5,6,7) -58.9695 calculate D2E/DX2 analytically ! ! D52 D(20,5,6,21) 45.1035 calculate D2E/DX2 analytically ! ! D53 D(1,6,7,8) 58.1733 calculate D2E/DX2 analytically ! ! D54 D(1,6,7,11) 169.5651 calculate D2E/DX2 analytically ! ! D55 D(1,6,7,22) -70.563 calculate D2E/DX2 analytically ! ! D56 D(5,6,7,8) -62.5849 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,11) 48.8069 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,22) 168.6788 calculate D2E/DX2 analytically ! ! D59 D(21,6,7,8) 179.0994 calculate D2E/DX2 analytically ! ! D60 D(21,6,7,11) -69.5088 calculate D2E/DX2 analytically ! ! D61 D(21,6,7,22) 50.3631 calculate D2E/DX2 analytically ! ! D62 D(6,7,8,3) -0.0007 calculate D2E/DX2 analytically ! ! D63 D(6,7,8,9) 105.7712 calculate D2E/DX2 analytically ! ! D64 D(6,7,8,23) -104.3449 calculate D2E/DX2 analytically ! ! D65 D(11,7,8,3) -105.7725 calculate D2E/DX2 analytically ! ! D66 D(11,7,8,9) -0.0006 calculate D2E/DX2 analytically ! ! D67 D(11,7,8,23) 149.8833 calculate D2E/DX2 analytically ! ! D68 D(22,7,8,3) 104.3451 calculate D2E/DX2 analytically ! ! D69 D(22,7,8,9) -149.883 calculate D2E/DX2 analytically ! ! D70 D(22,7,8,23) 0.0009 calculate D2E/DX2 analytically ! ! D71 D(6,7,11,10) -106.8556 calculate D2E/DX2 analytically ! ! D72 D(6,7,11,13) 71.9106 calculate D2E/DX2 analytically ! ! D73 D(8,7,11,10) 4.2806 calculate D2E/DX2 analytically ! ! D74 D(8,7,11,13) -176.9532 calculate D2E/DX2 analytically ! ! D75 D(22,7,11,10) 156.7026 calculate D2E/DX2 analytically ! ! D76 D(22,7,11,13) -24.5312 calculate D2E/DX2 analytically ! ! D77 D(3,8,9,10) 106.8565 calculate D2E/DX2 analytically ! ! D78 D(3,8,9,12) -71.9098 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,10) -4.2797 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,12) 176.954 calculate D2E/DX2 analytically ! ! D81 D(23,8,9,10) -156.7029 calculate D2E/DX2 analytically ! ! D82 D(23,8,9,12) 24.5308 calculate D2E/DX2 analytically ! ! D83 D(8,9,10,11) 7.0325 calculate D2E/DX2 analytically ! ! D84 D(12,9,10,11) -174.0686 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,7) -7.0329 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,13) 174.0683 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 2.357179 0.702010 -0.617034 2 6 0 2.357327 -0.701447 -0.617190 3 6 0 1.404447 -1.367180 0.147524 4 6 0 0.976650 -0.779292 1.476121 5 6 0 0.976475 0.779099 1.476290 6 6 0 1.404151 1.367371 0.147822 7 6 0 -0.371387 0.699003 -1.135703 8 6 0 -0.371252 -0.698885 -1.135850 9 6 0 -1.478731 -1.138712 -0.259081 10 8 0 -2.051361 -0.000257 0.321004 11 6 0 -1.478963 1.138428 -0.258849 12 8 0 -1.879691 -2.242866 -0.003685 13 8 0 -1.880146 2.242450 -0.003236 14 1 0 2.924199 1.240180 -1.373307 15 1 0 2.924459 -1.239329 -1.373584 16 1 0 1.282694 -2.442282 0.038438 17 1 0 1.696705 -1.140634 2.222045 18 1 0 0.009106 -1.183498 1.786419 19 1 0 1.696438 1.140442 2.222300 20 1 0 0.008836 1.183018 1.786665 21 1 0 1.282178 2.442473 0.038979 22 1 0 -0.052564 1.339907 -1.944564 23 1 0 -0.052295 -1.339560 -1.944838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403457 0.000000 3 C 2.402872 1.391391 0.000000 4 C 2.912287 2.508841 1.514527 0.000000 5 C 2.508843 2.912289 2.560331 1.558391 0.000000 6 C 1.391393 2.402873 2.734551 2.560332 1.514528 7 C 2.777426 3.110626 3.011539 3.290013 2.940349 8 C 3.110629 2.777438 2.290584 2.940357 3.289997 9 C 4.269730 3.877472 2.920657 3.028037 3.566167 10 O 4.561613 4.561623 3.720373 3.333173 3.333147 11 C 3.877466 4.269739 3.841518 3.566204 3.028035 12 O 5.196110 4.550240 3.402242 3.534198 4.413647 13 O 4.550234 5.196119 4.882695 4.413696 3.534215 14 H 1.087698 2.159391 3.379482 3.998807 3.482302 15 H 2.159391 1.087698 2.154194 3.482300 3.998809 16 H 3.386847 2.148300 1.087459 2.219488 3.540972 17 H 3.448468 2.947976 2.107220 1.097929 2.181801 18 H 3.852944 3.394680 2.160253 1.093530 2.209925 19 H 2.947986 3.448483 3.267740 2.181801 1.097928 20 H 3.394680 3.852939 3.337367 2.209924 1.093530 21 H 2.148300 3.386847 3.813159 3.540974 2.219488 22 H 2.824201 3.425875 3.718606 4.153477 3.616029 23 H 3.425877 2.824202 2.549674 3.616018 4.153456 6 7 8 9 10 6 C 0.000000 7 C 2.290565 0.000000 8 C 3.011525 1.397887 0.000000 9 C 3.841488 2.317730 1.479420 0.000000 10 O 3.720344 2.330938 2.330937 1.400172 0.000000 11 C 2.920640 1.479423 2.317730 2.277141 1.400169 12 O 4.882661 3.494429 2.437429 1.202144 2.272485 13 O 3.402233 2.437430 3.494428 3.414506 2.272484 14 H 2.154195 3.348166 3.830973 5.127029 5.400515 15 H 3.379482 3.830968 3.348180 4.543163 5.400528 16 H 3.813158 3.739286 2.674682 3.068107 4.142372 17 H 3.267732 4.351521 3.968255 4.029811 4.354585 18 H 3.337377 3.496767 2.986500 2.529770 2.791599 19 H 2.107222 3.968243 4.351509 4.629632 4.354551 20 H 2.160254 2.986482 3.496730 3.433418 2.791543 21 H 1.087459 2.674667 3.739275 4.531704 4.142336 22 H 2.549677 1.080121 2.216360 3.319391 3.305151 23 H 3.718594 2.216361 1.080120 2.217394 3.305153 11 12 13 14 15 11 C 0.000000 12 O 3.414505 0.000000 13 O 1.202144 4.485316 0.000000 14 H 4.543149 6.089731 5.095426 0.000000 15 H 5.127035 5.095445 6.089734 2.479509 0.000000 16 H 4.531734 3.168946 5.652611 4.271778 2.477155 17 H 4.629667 4.354238 5.402868 4.483477 3.800746 18 H 3.433484 2.809678 4.302239 4.935164 4.299770 19 H 4.029798 5.402821 4.354237 3.800754 4.483495 20 H 2.529755 4.302158 2.809697 4.299771 4.935159 21 H 3.068083 5.652577 3.168925 2.477154 4.271777 22 H 2.217395 4.465608 2.814852 3.032721 3.980093 23 H 3.319392 2.814855 4.465608 3.980104 3.032728 16 17 18 19 20 16 H 0.000000 17 H 2.575622 0.000000 18 H 2.502399 1.743443 0.000000 19 H 4.216200 2.281075 2.904785 0.000000 20 H 4.221588 2.904791 2.366516 1.743442 0.000000 21 H 4.884755 4.216190 4.221602 2.575614 2.502406 22 H 4.474390 5.154963 4.504621 4.523444 3.735030 23 H 2.632789 4.523437 3.735024 5.154950 4.504581 21 22 23 21 H 0.000000 22 H 2.632799 0.000000 23 H 4.474385 2.679467 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.332855 -0.701767 -0.701424 2 6 0 -2.332879 0.701690 -0.701443 3 6 0 -1.410521 1.367264 0.099953 4 6 0 -1.034964 0.779209 1.444178 5 6 0 -1.034927 -0.779182 1.444195 6 6 0 -1.410467 -1.367287 0.099986 7 6 0 0.413878 -0.698949 -1.113182 8 6 0 0.413867 0.698938 -1.113192 9 6 0 1.486313 1.138582 -0.193814 10 8 0 2.035765 0.000020 0.408067 11 6 0 1.486343 -1.138559 -0.193804 12 8 0 1.877090 2.242675 0.077151 13 8 0 1.877149 -2.242641 0.077164 14 1 0 -2.869965 -1.239813 -1.479309 15 1 0 -2.870005 1.239696 -1.479346 16 1 0 -1.284512 2.442366 -0.004187 17 1 0 -1.783558 1.140541 2.161461 18 1 0 -0.080237 1.183299 1.792051 19 1 0 -1.783494 -1.140535 2.161495 20 1 0 -0.080176 -1.183217 1.792067 21 1 0 -1.284429 -2.442388 -0.004122 22 1 0 0.126820 -1.339746 -1.933936 23 1 0 0.126788 1.339721 -1.933950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958688 0.8576466 0.6606273 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1687462511 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_EXO_TS_GUESS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -612.679310958 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.27D-12 4.20D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 9.09D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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) (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) (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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20909 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39702 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42319 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899074 0.514810 -0.039101 -0.029367 -0.031818 0.538864 2 C 0.514810 4.899072 0.538865 -0.031818 -0.029368 -0.039101 3 C -0.039101 0.538865 4.979781 0.381305 -0.033532 -0.022523 4 C -0.029367 -0.031818 0.381305 5.081260 0.321512 -0.033532 5 C -0.031818 -0.029368 -0.033532 0.321512 5.081262 0.381304 6 C 0.538864 -0.039101 -0.022523 -0.033532 0.381304 4.979783 7 C -0.010274 -0.028570 -0.016542 -0.009482 -0.004649 0.099025 8 C -0.028570 -0.010273 0.099023 -0.004649 -0.009482 -0.016543 9 C 0.000411 0.000629 -0.001985 -0.004081 0.000600 -0.000146 10 O -0.000002 -0.000002 -0.001347 0.001221 0.001221 -0.001347 11 C 0.000629 0.000411 -0.000146 0.000600 -0.004081 -0.001985 12 O 0.000003 0.000156 -0.000623 -0.003707 0.000024 0.000013 13 O 0.000156 0.000003 0.000013 0.000024 -0.003707 -0.000623 14 H 0.370493 -0.047984 0.005577 -0.000144 0.005151 -0.048888 15 H -0.047984 0.370493 -0.048888 0.005151 -0.000144 0.005577 16 H 0.006560 -0.039222 0.364986 -0.045513 0.004806 0.000205 17 H 0.001709 -0.006105 -0.038409 0.376815 -0.032830 0.001985 18 H 0.000809 0.003525 -0.031109 0.360087 -0.026268 0.001458 19 H -0.006105 0.001709 0.001986 -0.032829 0.376815 -0.038408 20 H 0.003525 0.000809 0.001458 -0.026268 0.360087 -0.031109 21 H -0.039222 0.006560 0.000205 0.004806 -0.045513 0.364986 22 H -0.004738 -0.000017 0.000915 0.000096 0.000908 -0.010208 23 H -0.000017 -0.004738 -0.010208 0.000908 0.000096 0.000915 7 8 9 10 11 12 1 C -0.010274 -0.028570 0.000411 -0.000002 0.000629 0.000003 2 C -0.028570 -0.010273 0.000629 -0.000002 0.000411 0.000156 3 C -0.016542 0.099023 -0.001985 -0.001347 -0.000146 -0.000623 4 C -0.009482 -0.004649 -0.004081 0.001221 0.000600 -0.003707 5 C -0.004649 -0.009482 0.000600 0.001221 -0.004081 0.000024 6 C 0.099025 -0.016543 -0.000146 -0.001347 -0.001985 0.000013 7 C 5.385468 0.356868 -0.029128 -0.098224 0.327332 0.003832 8 C 0.356868 5.385464 0.327336 -0.098225 -0.029127 -0.074053 9 C -0.029128 0.327336 4.324124 0.209088 -0.024533 0.590953 10 O -0.098224 -0.098225 0.209088 8.376181 0.209087 -0.063851 11 C 0.327332 -0.029127 -0.024533 0.209087 4.324127 -0.000008 12 O 0.003832 -0.074053 0.590953 -0.063851 -0.000008 7.998493 13 O -0.074053 0.003832 -0.000008 -0.063851 0.590954 -0.000030 14 H 0.000789 -0.000162 0.000006 0.000000 -0.000021 0.000000 15 H -0.000162 0.000789 -0.000021 0.000000 0.000006 -0.000001 16 H 0.001322 -0.011800 -0.000329 0.000042 -0.000007 0.002158 17 H 0.000118 0.001864 0.000185 0.000040 -0.000058 -0.000021 18 H 0.000913 -0.008217 0.007960 -0.000003 -0.000192 0.004245 19 H 0.001864 0.000118 -0.000058 0.000040 0.000185 -0.000001 20 H -0.008217 0.000913 -0.000192 -0.000002 0.007960 -0.000014 21 H -0.011801 0.001322 -0.000007 0.000042 -0.000329 0.000000 22 H 0.365869 -0.031302 0.004091 0.002657 -0.029702 -0.000034 23 H -0.031302 0.365869 -0.029702 0.002657 0.004091 0.000190 13 14 15 16 17 18 1 C 0.000156 0.370493 -0.047984 0.006560 0.001709 0.000809 2 C 0.000003 -0.047984 0.370493 -0.039222 -0.006105 0.003525 3 C 0.000013 0.005577 -0.048888 0.364986 -0.038409 -0.031109 4 C 0.000024 -0.000144 0.005151 -0.045513 0.376815 0.360087 5 C -0.003707 0.005151 -0.000144 0.004806 -0.032830 -0.026268 6 C -0.000623 -0.048888 0.005577 0.000205 0.001985 0.001458 7 C -0.074053 0.000789 -0.000162 0.001322 0.000118 0.000913 8 C 0.003832 -0.000162 0.000789 -0.011800 0.001864 -0.008217 9 C -0.000008 0.000006 -0.000021 -0.000329 0.000185 0.007960 10 O -0.063851 0.000000 0.000000 0.000042 0.000040 -0.000003 11 C 0.590954 -0.000021 0.000006 -0.000007 -0.000058 -0.000192 12 O -0.000030 0.000000 -0.000001 0.002158 -0.000021 0.004245 13 O 7.998491 -0.000001 0.000000 0.000000 -0.000001 -0.000013 14 H -0.000001 0.585945 -0.006812 -0.000125 -0.000004 0.000013 15 H 0.000000 -0.006812 0.585945 -0.006821 -0.000045 -0.000168 16 H 0.000000 -0.000125 -0.006821 0.562649 -0.000810 -0.000899 17 H -0.000001 -0.000004 -0.000045 -0.000810 0.572292 -0.035938 18 H -0.000013 0.000013 -0.000168 -0.000899 -0.035938 0.544451 19 H -0.000021 -0.000045 -0.000004 -0.000103 -0.012212 0.003827 20 H 0.004245 -0.000168 0.000013 -0.000129 0.003827 -0.008526 21 H 0.002158 -0.006821 -0.000125 -0.000003 -0.000103 -0.000129 22 H 0.000190 0.000777 -0.000002 -0.000033 0.000005 -0.000021 23 H -0.000034 -0.000002 0.000777 -0.000684 -0.000035 0.000148 19 20 21 22 23 1 C -0.006105 0.003525 -0.039222 -0.004738 -0.000017 2 C 0.001709 0.000809 0.006560 -0.000017 -0.004738 3 C 0.001986 0.001458 0.000205 0.000915 -0.010208 4 C -0.032829 -0.026268 0.004806 0.000096 0.000908 5 C 0.376815 0.360087 -0.045513 0.000908 0.000096 6 C -0.038408 -0.031109 0.364986 -0.010208 0.000915 7 C 0.001864 -0.008217 -0.011801 0.365869 -0.031302 8 C 0.000118 0.000913 0.001322 -0.031302 0.365869 9 C -0.000058 -0.000192 -0.000007 0.004091 -0.029702 10 O 0.000040 -0.000002 0.000042 0.002657 0.002657 11 C 0.000185 0.007960 -0.000329 -0.029702 0.004091 12 O -0.000001 -0.000014 0.000000 -0.000034 0.000190 13 O -0.000021 0.004245 0.002158 0.000190 -0.000034 14 H -0.000045 -0.000168 -0.006821 0.000777 -0.000002 15 H -0.000004 0.000013 -0.000125 -0.000002 0.000777 16 H -0.000103 -0.000129 -0.000003 -0.000033 -0.000684 17 H -0.012212 0.003827 -0.000103 0.000005 -0.000035 18 H 0.003827 -0.008526 -0.000129 -0.000021 0.000148 19 H 0.572291 -0.035938 -0.000810 -0.000035 0.000005 20 H -0.035938 0.544452 -0.000898 0.000148 -0.000021 21 H -0.000810 -0.000898 0.562648 -0.000684 -0.000033 22 H -0.000035 0.000148 -0.000684 0.528288 -0.002775 23 H 0.000005 -0.000021 -0.000033 -0.002775 0.528287 Mulliken charges: 1 1 C -0.099844 2 C -0.099845 3 C -0.129701 4 C -0.312393 5 C -0.312394 6 C -0.129702 7 C -0.220996 8 C -0.220995 9 C 0.624808 10 O -0.475420 11 C 0.624808 12 O -0.457725 13 O -0.457724 14 H 0.142426 15 H 0.142426 16 H 0.163750 17 H 0.167730 18 H 0.184046 19 H 0.167731 20 H 0.184046 21 H 0.163750 22 H 0.175610 23 H 0.175610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042582 2 C 0.042581 3 C 0.034049 4 C 0.039383 5 C 0.039383 6 C 0.034048 7 C -0.045387 8 C -0.045386 9 C 0.624808 10 O -0.475420 11 C 0.624808 12 O -0.457725 13 O -0.457724 APT charges: 1 1 C -0.068598 2 C -0.068602 3 C 0.073254 4 C 0.047669 5 C 0.047669 6 C 0.073245 7 C -0.129729 8 C -0.129746 9 C 1.096896 10 O -0.751416 11 C 1.096891 12 O -0.700609 13 O -0.700607 14 H 0.031953 15 H 0.031953 16 H 0.003949 17 H -0.011306 18 H 0.012524 19 H -0.011305 20 H 0.012524 21 H 0.003950 22 H 0.019720 23 H 0.019723 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036645 2 C -0.036649 3 C 0.077203 4 C 0.048886 5 C 0.048888 6 C 0.077195 7 C -0.110009 8 C -0.110023 9 C 1.096896 10 O -0.751416 11 C 1.096891 12 O -0.700609 13 O -0.700607 Electronic spatial extent (au): = 1897.9439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3052 Y= -0.0001 Z= -1.6310 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4282 YY= -81.7944 ZZ= -68.4206 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6010 YYY= -0.0008 ZZZ= 0.8654 XYY= -26.9275 XXY= 0.0007 XXZ= -10.7806 XZZ= 0.2095 YZZ= 0.0000 YYZ= -4.0828 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9049 YYYY= -844.9271 ZZZZ= -410.9029 XXXY= 0.0013 XXXZ= 8.2062 YYYX= -0.0005 YYYZ= 0.0002 ZZZX= 4.2243 ZZZY= -0.0002 XXYY= -374.7284 XXZZ= -253.6022 YYZZ= -189.1904 XXYZ= 0.0004 YYXZ= 0.9412 ZZXY= -0.0001 N-N= 8.141687462511D+02 E-N=-3.055690570188D+03 KE= 6.071047506256D+02 Exact polarizability: 125.188 0.000 122.750 4.415 0.000 86.867 Approx polarizability: 224.821 0.000 242.576 7.546 0.000 134.570 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 --- -448.4469 -13.9171 -11.8010 0.0003 0.0009 0.0012 Low frequencies --- 2.9330 53.3061 109.0905 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1572855 16.5046670 7.6597333 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 -- -448.4468 53.1915 109.0860 Red. masses -- 7.7838 4.6186 5.9093 Frc consts -- 0.9223 0.0077 0.0414 IR Inten -- 5.5126 0.4093 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.02 0.04 -0.09 0.07 0.12 -0.09 -0.05 2 6 -0.02 -0.06 -0.02 -0.04 -0.09 -0.07 -0.12 -0.09 0.05 3 6 0.33 -0.09 -0.18 -0.10 0.04 -0.11 -0.26 0.02 0.11 4 6 0.01 0.00 -0.02 -0.10 0.19 -0.05 -0.07 -0.01 0.04 5 6 0.01 0.00 -0.02 0.10 0.19 0.05 0.07 -0.01 -0.04 6 6 0.33 0.09 -0.18 0.10 0.04 0.11 0.26 0.02 -0.11 7 6 -0.29 -0.08 0.24 -0.02 0.02 -0.03 -0.05 0.09 0.00 8 6 -0.29 0.08 0.24 0.02 0.02 0.03 0.05 0.09 0.00 9 6 -0.04 0.01 0.02 -0.01 -0.05 0.09 0.08 0.03 -0.04 10 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 11 6 -0.04 -0.01 0.02 0.01 -0.05 -0.09 -0.08 0.03 0.04 12 8 0.02 0.00 -0.01 -0.02 -0.07 0.19 0.24 -0.01 -0.10 13 8 0.02 0.00 -0.01 0.02 -0.07 -0.19 -0.24 -0.01 0.10 14 1 -0.20 -0.01 0.15 0.07 -0.20 0.12 0.21 -0.12 -0.09 15 1 -0.20 0.01 0.15 -0.07 -0.20 -0.12 -0.21 -0.12 0.09 16 1 0.19 -0.07 -0.10 -0.17 0.04 -0.21 -0.39 0.03 0.14 17 1 -0.11 0.03 -0.17 -0.18 0.15 -0.11 -0.02 -0.12 0.15 18 1 -0.03 -0.01 0.11 -0.16 0.34 -0.04 -0.07 0.06 -0.04 19 1 -0.11 -0.03 -0.17 0.18 0.15 0.11 0.02 -0.12 -0.15 20 1 -0.03 0.01 0.11 0.16 0.34 0.04 0.07 0.06 0.04 21 1 0.19 0.07 -0.10 0.17 0.04 0.21 0.39 0.03 -0.14 22 1 0.12 0.07 -0.04 -0.06 0.06 -0.04 0.02 0.12 -0.05 23 1 0.12 -0.07 -0.04 0.06 0.06 0.04 -0.02 0.12 0.05 4 5 6 A A A Frequencies -- 135.6729 161.5934 181.6366 Red. masses -- 8.0304 6.4356 13.9068 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7008 0.2093 1.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.05 0.07 0.13 -0.08 0.05 0.00 0.03 2 6 0.08 0.00 0.05 -0.07 0.13 0.08 0.05 0.00 0.03 3 6 0.15 0.00 -0.03 -0.19 0.14 0.17 0.06 0.01 0.01 4 6 0.25 0.00 -0.05 0.00 0.06 0.06 0.11 0.00 0.00 5 6 0.25 0.00 -0.05 0.00 0.06 -0.06 0.11 0.00 0.00 6 6 0.15 0.00 -0.03 0.19 0.14 -0.17 0.06 -0.01 0.01 7 6 0.04 0.00 -0.18 -0.07 -0.18 0.10 0.01 0.00 -0.08 8 6 0.04 0.00 -0.18 0.07 -0.18 -0.10 0.01 0.00 -0.08 9 6 -0.12 0.01 -0.02 -0.07 -0.08 -0.07 -0.12 -0.01 0.05 10 8 -0.14 0.00 -0.01 0.00 -0.05 0.00 -0.58 0.00 0.52 11 6 -0.12 -0.01 -0.02 0.07 -0.08 0.07 -0.12 0.01 0.05 12 8 -0.29 0.02 0.18 -0.21 -0.05 0.00 0.18 -0.05 -0.25 13 8 -0.29 -0.02 0.18 0.21 -0.05 0.00 0.18 0.05 -0.25 14 1 0.02 0.00 0.09 0.12 0.16 -0.13 0.04 0.00 0.04 15 1 0.02 0.00 0.09 -0.12 0.16 0.13 0.04 0.00 0.04 16 1 0.17 -0.01 -0.04 -0.16 0.14 0.17 0.05 0.01 0.01 17 1 0.28 0.00 -0.01 0.13 0.02 0.22 0.12 0.00 0.01 18 1 0.26 0.01 -0.10 0.06 0.05 -0.07 0.11 -0.01 -0.01 19 1 0.28 0.00 -0.01 -0.13 0.02 -0.22 0.12 0.00 0.01 20 1 0.26 -0.01 -0.10 -0.06 0.05 0.07 0.11 0.01 -0.01 21 1 0.17 0.01 -0.04 0.16 0.14 -0.17 0.05 -0.01 0.01 22 1 0.05 -0.02 -0.17 0.07 -0.22 0.08 0.10 0.01 -0.12 23 1 0.05 0.02 -0.17 -0.07 -0.22 -0.08 0.10 -0.01 -0.12 7 8 9 A A A Frequencies -- 223.4319 237.9259 364.2111 Red. masses -- 1.8670 3.7386 3.1230 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1636 3.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 2 6 -0.04 -0.05 0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 3 6 -0.02 -0.02 -0.02 0.07 0.00 0.09 0.11 -0.02 -0.04 4 6 0.16 0.02 -0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 5 6 -0.16 0.02 0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 6 6 0.02 -0.02 0.02 0.07 0.00 0.09 0.11 0.02 -0.04 7 6 -0.02 0.02 0.01 -0.03 0.00 -0.03 0.09 -0.01 -0.14 8 6 0.02 0.02 -0.01 -0.03 0.00 -0.03 0.09 0.01 -0.14 9 6 0.01 0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 10 8 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.05 0.00 -0.02 11 6 -0.01 0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 12 8 0.00 0.01 0.04 -0.07 0.02 -0.06 0.04 -0.02 0.05 13 8 0.00 0.01 -0.04 -0.07 -0.02 -0.06 0.04 0.02 0.05 14 1 0.09 -0.06 -0.06 0.40 0.00 -0.20 -0.22 0.01 0.22 15 1 -0.09 -0.06 0.06 0.40 0.00 -0.20 -0.22 -0.01 0.22 16 1 -0.07 -0.01 -0.03 0.11 0.00 0.11 0.17 -0.03 -0.08 17 1 0.41 0.22 0.10 -0.22 0.02 0.04 -0.32 0.00 -0.15 18 1 0.32 -0.14 -0.30 -0.16 -0.01 0.27 -0.21 -0.01 0.25 19 1 -0.41 0.22 -0.10 -0.22 -0.02 0.04 -0.32 0.00 -0.15 20 1 -0.32 -0.14 0.30 -0.16 0.01 0.27 -0.21 0.01 0.25 21 1 0.07 -0.01 0.03 0.11 0.00 0.11 0.17 0.03 -0.08 22 1 -0.02 0.02 0.02 -0.06 -0.01 -0.01 0.11 0.00 -0.15 23 1 0.02 0.02 -0.02 -0.06 0.01 -0.01 0.11 0.00 -0.15 10 11 12 A A A Frequencies -- 406.8907 414.2849 527.9578 Red. masses -- 9.8376 5.9033 3.6640 Frc consts -- 0.9596 0.5970 0.6017 IR Inten -- 7.9809 0.1999 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.08 -0.07 0.00 0.10 0.21 0.13 -0.03 2 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 0.13 0.03 3 6 0.06 0.00 -0.05 -0.02 -0.02 -0.03 0.01 0.01 -0.14 4 6 -0.04 0.00 -0.03 -0.03 -0.10 -0.04 -0.03 -0.12 -0.14 5 6 -0.04 0.00 -0.03 0.03 -0.10 0.04 0.03 -0.12 0.14 6 6 0.06 0.00 -0.05 0.02 -0.02 0.03 -0.01 0.01 0.14 7 6 0.18 0.03 0.09 -0.26 -0.02 0.26 0.02 0.01 0.01 8 6 0.18 -0.03 0.09 0.26 -0.02 -0.26 -0.02 0.01 -0.01 9 6 0.07 0.02 0.10 0.13 0.07 -0.11 -0.01 -0.01 -0.02 10 8 0.21 0.00 0.24 0.00 0.05 0.00 0.00 -0.01 0.00 11 6 0.07 -0.02 0.10 -0.13 0.07 0.11 0.01 -0.01 0.02 12 8 -0.26 0.23 -0.26 0.03 0.05 0.13 -0.01 -0.01 0.00 13 8 -0.26 -0.23 -0.26 -0.03 0.05 -0.13 0.01 -0.01 0.00 14 1 -0.18 0.01 0.15 -0.14 -0.04 0.18 0.48 0.07 -0.18 15 1 -0.18 -0.01 0.15 0.14 -0.04 -0.18 -0.48 0.07 0.18 16 1 0.12 -0.01 -0.10 0.07 -0.03 0.01 0.03 0.03 0.07 17 1 -0.12 -0.01 -0.11 -0.08 -0.12 -0.08 -0.12 -0.08 -0.26 18 1 -0.08 0.00 0.08 -0.07 -0.06 0.00 -0.09 -0.06 -0.06 19 1 -0.12 0.01 -0.11 0.08 -0.12 0.08 0.12 -0.08 0.26 20 1 -0.08 0.00 0.08 0.07 -0.06 0.00 0.09 -0.06 0.06 21 1 0.12 0.01 -0.10 -0.07 -0.03 -0.01 -0.03 0.03 -0.07 22 1 0.24 -0.01 0.10 -0.22 -0.15 0.34 -0.03 -0.02 0.06 23 1 0.24 0.01 0.10 0.22 -0.15 -0.34 0.03 -0.02 -0.06 13 14 15 A A A Frequencies -- 559.1754 592.3649 601.3760 Red. masses -- 3.5230 6.2093 4.8694 Frc consts -- 0.6490 1.2837 1.0376 IR Inten -- 0.1527 0.1999 10.0622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.21 0.15 -0.03 0.18 -0.02 0.04 0.07 2 6 0.06 0.08 -0.21 0.15 0.03 0.18 0.02 0.04 -0.07 3 6 -0.13 0.06 -0.02 0.01 0.33 -0.02 -0.05 0.02 0.01 4 6 -0.01 -0.11 -0.08 -0.06 0.06 -0.20 -0.01 -0.03 -0.01 5 6 0.01 -0.11 0.08 -0.06 -0.06 -0.20 0.01 -0.02 0.01 6 6 0.13 0.06 0.02 0.01 -0.33 -0.02 0.05 0.02 -0.01 7 6 0.00 0.06 -0.06 -0.05 0.02 0.04 0.21 -0.12 0.04 8 6 0.00 0.06 0.06 -0.05 -0.02 0.04 -0.21 -0.12 -0.04 9 6 -0.03 -0.04 0.06 -0.06 -0.07 0.05 -0.15 0.11 -0.10 10 8 0.00 -0.05 0.00 0.04 0.00 -0.02 0.00 0.13 0.00 11 6 0.03 -0.04 -0.06 -0.06 0.07 0.05 0.15 0.11 0.10 12 8 -0.04 0.00 -0.06 0.00 -0.09 -0.02 0.14 -0.06 0.12 13 8 0.04 0.00 0.06 0.00 0.09 -0.02 -0.14 -0.06 -0.12 14 1 -0.21 -0.04 0.39 0.04 0.22 0.08 -0.10 0.00 0.16 15 1 0.21 -0.04 -0.39 0.04 -0.22 0.08 0.10 0.00 -0.16 16 1 0.00 0.05 0.07 0.04 0.32 -0.09 0.04 0.01 0.00 17 1 0.18 -0.07 0.09 -0.14 -0.12 -0.20 0.07 -0.01 0.06 18 1 0.06 -0.12 -0.27 -0.10 -0.04 0.03 0.03 -0.03 -0.10 19 1 -0.18 -0.07 -0.09 -0.14 0.12 -0.20 -0.07 -0.01 -0.06 20 1 -0.06 -0.12 0.27 -0.10 0.04 0.03 -0.03 -0.03 0.10 21 1 0.00 0.05 -0.07 0.04 -0.32 -0.09 -0.04 0.01 0.00 22 1 -0.04 0.16 -0.13 -0.07 -0.02 0.09 0.40 -0.33 0.13 23 1 0.04 0.16 0.13 -0.07 0.02 0.09 -0.40 -0.33 -0.13 16 17 18 A A A Frequencies -- 627.5825 708.7073 732.6305 Red. masses -- 9.6922 7.9175 5.8745 Frc consts -- 2.2491 2.3430 1.8578 IR Inten -- 3.0286 26.6659 5.3528 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 -0.05 -0.04 -0.01 0.04 0.01 -0.02 2 6 0.06 0.00 0.03 0.05 -0.04 0.01 0.04 -0.01 -0.02 3 6 -0.02 0.13 0.01 0.03 0.01 0.01 0.00 0.04 0.01 4 6 -0.02 0.02 -0.07 0.01 0.00 0.01 -0.03 -0.01 -0.02 5 6 -0.02 -0.02 -0.07 -0.01 0.00 -0.01 -0.03 0.01 -0.02 6 6 -0.02 -0.13 0.01 -0.03 0.01 -0.01 0.00 -0.04 0.01 7 6 0.00 -0.05 0.06 0.13 0.35 0.15 -0.06 -0.02 0.07 8 6 0.00 0.05 0.06 -0.13 0.35 -0.15 -0.06 0.02 0.07 9 6 0.03 0.35 -0.07 -0.09 -0.04 -0.28 0.28 -0.07 -0.28 10 8 -0.21 0.00 -0.12 0.00 -0.11 0.00 -0.08 0.00 0.19 11 6 0.03 -0.35 -0.07 0.09 -0.04 0.28 0.28 0.07 -0.28 12 8 0.10 0.36 0.08 -0.10 -0.17 -0.01 -0.09 -0.03 0.05 13 8 0.10 -0.36 0.08 0.10 -0.17 0.01 -0.09 0.03 0.05 14 1 -0.04 0.07 0.05 -0.07 -0.01 -0.01 -0.23 -0.01 0.18 15 1 -0.04 -0.07 0.05 0.07 -0.01 0.01 -0.23 0.01 0.18 16 1 -0.13 0.14 0.05 -0.16 0.04 0.08 -0.22 0.08 0.15 17 1 0.00 -0.03 -0.03 -0.06 -0.01 -0.05 0.02 0.03 0.02 18 1 -0.01 -0.05 -0.03 -0.02 0.00 0.09 0.01 -0.06 -0.06 19 1 0.00 0.03 -0.03 0.06 -0.01 0.05 0.02 -0.03 0.02 20 1 -0.01 0.05 -0.03 0.02 0.00 -0.09 0.01 0.06 -0.06 21 1 -0.13 -0.14 0.05 0.16 0.04 -0.08 -0.22 -0.08 0.15 22 1 -0.25 0.22 -0.07 -0.01 0.28 0.26 -0.30 -0.01 0.16 23 1 -0.25 -0.22 -0.07 0.01 0.28 -0.26 -0.30 0.01 0.16 19 20 21 A A A Frequencies -- 744.2748 764.9702 827.1882 Red. masses -- 1.1994 7.0366 1.3151 Frc consts -- 0.3915 2.4261 0.5302 IR Inten -- 54.4147 5.6999 9.2253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.04 0.03 0.03 -0.01 0.00 0.00 2 6 -0.05 0.01 0.05 -0.04 0.03 -0.03 -0.01 0.00 0.00 3 6 0.00 -0.02 0.00 -0.03 -0.03 0.01 0.01 0.06 -0.03 4 6 -0.01 0.01 -0.02 -0.04 0.01 0.02 -0.05 0.04 0.06 5 6 -0.01 -0.01 -0.02 0.04 0.01 -0.02 -0.05 -0.04 0.06 6 6 0.00 0.02 0.00 0.03 -0.03 -0.01 0.01 -0.06 -0.03 7 6 -0.01 0.01 0.02 0.12 -0.03 -0.18 -0.02 -0.02 -0.01 8 6 -0.01 -0.01 0.02 -0.12 -0.03 0.18 -0.02 0.02 -0.01 9 6 0.03 0.00 -0.03 0.36 -0.04 -0.27 0.01 0.00 -0.01 10 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.03 0.00 -0.03 -0.36 -0.04 0.27 0.01 0.00 -0.01 12 8 0.00 0.00 0.01 -0.07 0.05 0.07 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.07 0.05 -0.07 0.00 0.00 0.00 14 1 0.37 0.07 -0.30 -0.06 -0.02 0.13 0.01 0.07 -0.07 15 1 0.37 -0.07 -0.30 0.06 -0.02 -0.13 0.01 -0.07 -0.07 16 1 0.38 -0.09 -0.23 0.14 -0.05 -0.05 0.02 0.06 -0.08 17 1 0.04 0.01 0.03 0.05 0.00 0.12 0.24 0.28 0.25 18 1 0.02 -0.01 -0.07 0.01 0.02 -0.14 0.15 -0.21 -0.21 19 1 0.04 -0.01 0.03 -0.05 0.00 -0.12 0.24 -0.28 0.25 20 1 0.02 0.01 -0.07 -0.01 0.02 0.14 0.15 0.21 -0.21 21 1 0.38 0.09 -0.23 -0.14 -0.05 0.05 0.02 -0.06 -0.08 22 1 -0.19 -0.01 0.10 0.30 -0.07 -0.23 0.32 0.08 -0.22 23 1 -0.19 0.01 0.10 -0.30 -0.07 0.23 0.32 -0.08 -0.22 22 23 24 A A A Frequencies -- 838.1814 838.6158 873.7663 Red. masses -- 2.4909 1.6048 1.4845 Frc consts -- 1.0311 0.6650 0.6678 IR Inten -- 0.5350 0.6086 8.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 -0.10 -0.04 0.01 0.02 -0.01 -0.04 2 6 -0.05 0.01 -0.05 0.10 -0.04 -0.01 0.02 0.01 -0.04 3 6 -0.03 0.09 -0.06 0.02 0.08 -0.01 0.01 0.02 -0.04 4 6 0.10 0.16 0.12 0.03 -0.03 -0.05 -0.02 0.03 0.05 5 6 0.10 -0.16 0.12 -0.03 -0.03 0.05 -0.02 -0.03 0.05 6 6 -0.03 -0.09 -0.06 -0.02 0.08 0.01 0.01 -0.02 -0.04 7 6 -0.01 0.00 0.00 0.04 -0.03 -0.03 0.07 0.02 0.04 8 6 -0.01 0.00 0.00 -0.04 -0.03 0.03 0.07 -0.02 0.04 9 6 0.02 0.00 -0.02 0.04 -0.02 0.00 -0.03 -0.01 0.02 10 8 0.00 0.00 0.01 0.00 0.04 0.00 -0.05 0.00 -0.06 11 6 0.02 0.00 -0.02 -0.04 -0.02 0.00 -0.03 0.01 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 14 1 -0.02 0.04 -0.11 0.16 0.01 -0.20 -0.28 -0.04 0.19 15 1 -0.02 -0.04 -0.11 -0.16 0.01 0.20 -0.28 0.04 0.19 16 1 -0.01 0.08 -0.27 -0.50 0.17 0.26 0.17 -0.01 -0.16 17 1 -0.19 -0.13 -0.04 -0.07 -0.04 -0.15 0.11 0.18 0.12 18 1 -0.08 0.42 0.31 -0.02 -0.03 0.10 0.08 -0.10 -0.08 19 1 -0.19 0.13 -0.04 0.07 -0.04 0.15 0.11 -0.18 0.12 20 1 -0.08 -0.42 0.31 0.02 -0.03 -0.10 0.08 0.10 -0.08 21 1 -0.01 -0.08 -0.27 0.50 0.17 -0.26 0.17 0.01 -0.16 22 1 0.04 0.03 -0.04 -0.10 -0.08 0.07 -0.35 -0.10 0.30 23 1 0.04 -0.03 -0.04 0.10 -0.08 -0.07 -0.35 0.10 0.30 25 26 27 A A A Frequencies -- 893.1474 897.7667 910.5080 Red. masses -- 3.7172 3.8674 2.6987 Frc consts -- 1.7471 1.8365 1.3182 IR Inten -- 2.8182 102.1600 17.0250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 2 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 3 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 4 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 5 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 6 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 7 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 8 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 9 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 10 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.17 0.00 11 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 12 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 13 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 14 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 15 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 16 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 17 1 -0.05 -0.10 -0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 18 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 19 1 -0.05 0.10 -0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 20 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 21 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 22 1 0.54 0.22 -0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 23 1 0.54 -0.22 -0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 28 29 30 A A A Frequencies -- 957.0658 981.1365 985.6686 Red. masses -- 1.4994 1.7818 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9228 8.9332 1.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.04 0.04 0.13 0.01 -0.04 -0.05 2 6 -0.01 0.03 0.01 0.04 0.04 -0.13 0.01 0.04 -0.05 3 6 -0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 0.06 4 6 -0.04 0.02 -0.02 -0.01 0.03 0.07 0.01 -0.05 -0.01 5 6 0.04 0.02 0.02 0.01 0.03 -0.07 0.01 0.05 -0.01 6 6 0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 0.06 7 6 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 8 6 -0.08 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 9 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 10 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 11 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 12 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.12 0.11 0.03 0.54 0.12 -0.34 -0.23 -0.11 0.16 15 1 0.12 0.11 -0.03 -0.54 0.12 0.34 -0.23 0.11 0.16 16 1 -0.05 -0.06 0.15 0.02 -0.09 0.05 0.52 -0.06 -0.10 17 1 0.04 0.10 0.03 0.04 0.07 0.12 -0.01 -0.18 0.03 18 1 -0.01 0.11 -0.18 0.03 0.04 -0.05 -0.02 0.00 0.02 19 1 -0.04 0.10 -0.03 -0.04 0.07 -0.12 -0.01 0.18 0.03 20 1 0.01 0.11 0.18 -0.03 0.04 0.05 -0.02 0.00 0.02 21 1 0.05 -0.06 -0.15 -0.02 -0.09 -0.05 0.52 0.06 -0.10 22 1 -0.42 -0.22 0.38 0.05 0.04 -0.04 0.12 0.17 -0.17 23 1 0.42 -0.22 -0.38 -0.05 0.04 0.04 0.12 -0.17 -0.17 31 32 33 A A A Frequencies -- 1023.5617 1026.6430 1054.1582 Red. masses -- 1.6777 2.5313 1.8297 Frc consts -- 1.0356 1.5719 1.1980 IR Inten -- 3.3622 5.1335 5.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.04 -0.11 -0.09 -0.05 0.02 0.01 0.05 2 6 -0.08 0.06 -0.04 -0.11 0.09 -0.05 -0.02 0.01 -0.05 3 6 0.04 -0.08 -0.04 0.06 0.12 -0.03 -0.08 -0.02 0.06 4 6 0.05 0.03 0.07 0.03 -0.14 0.06 0.15 0.01 -0.01 5 6 -0.05 0.03 -0.07 0.03 0.14 0.06 -0.15 0.01 0.01 6 6 -0.04 -0.08 0.04 0.06 -0.12 -0.03 0.08 -0.02 -0.06 7 6 -0.03 -0.01 0.00 0.02 -0.02 -0.01 0.02 0.00 -0.03 8 6 0.03 -0.01 0.00 0.02 0.02 -0.01 -0.02 0.00 0.03 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 10 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.01 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.19 -0.03 0.29 0.08 -0.04 -0.24 0.05 0.00 0.03 15 1 0.19 -0.03 -0.29 0.08 0.04 -0.24 -0.05 0.00 -0.03 16 1 -0.47 0.01 0.29 0.03 0.17 0.33 0.21 -0.07 -0.11 17 1 -0.04 0.03 -0.03 0.00 -0.14 0.02 -0.22 -0.06 -0.36 18 1 0.03 0.02 0.14 0.04 -0.31 0.25 -0.04 0.12 0.39 19 1 0.04 0.03 0.03 0.00 0.14 0.02 0.22 -0.06 0.36 20 1 -0.03 0.02 -0.14 0.04 0.31 0.25 0.04 0.12 -0.39 21 1 0.47 0.01 -0.29 0.03 -0.17 0.33 -0.21 -0.07 0.11 22 1 0.08 0.06 -0.10 -0.05 -0.17 0.14 -0.20 -0.03 0.07 23 1 -0.08 0.06 0.10 -0.05 0.17 0.14 0.20 -0.03 -0.07 34 35 36 A A A Frequencies -- 1068.8551 1074.9407 1114.3536 Red. masses -- 1.2653 2.3385 1.7270 Frc consts -- 0.8517 1.5920 1.2635 IR Inten -- 9.0317 17.8873 0.9172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.00 0.02 0.05 0.10 0.03 2 6 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.05 -0.10 0.03 3 6 0.01 0.00 -0.03 -0.01 0.00 0.01 -0.05 -0.01 -0.06 4 6 0.01 -0.02 0.02 0.03 0.00 0.00 0.02 -0.11 0.05 5 6 0.01 0.02 0.02 -0.03 0.00 0.00 0.02 0.11 0.05 6 6 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.05 0.01 -0.06 7 6 0.02 0.08 0.02 0.07 0.06 0.13 0.00 0.00 0.00 8 6 0.02 -0.08 0.02 -0.07 0.06 -0.13 0.00 0.00 0.00 9 6 -0.03 0.01 -0.01 0.10 -0.08 0.13 0.00 0.00 0.00 10 8 0.03 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 -0.01 -0.10 -0.08 -0.13 0.00 0.00 0.00 12 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 13 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 14 1 0.04 -0.02 -0.03 0.01 -0.02 0.04 -0.14 0.44 -0.07 15 1 0.04 0.02 -0.03 -0.01 -0.02 -0.04 -0.14 -0.44 -0.07 16 1 -0.13 0.02 0.03 0.03 -0.01 0.02 -0.08 -0.04 -0.35 17 1 -0.01 0.06 -0.03 -0.05 -0.02 -0.07 0.01 -0.27 0.11 18 1 0.02 -0.09 0.06 -0.01 0.04 0.08 0.01 -0.15 0.12 19 1 -0.01 -0.06 -0.03 0.05 -0.02 0.07 0.01 0.27 0.11 20 1 0.02 0.09 0.06 0.01 0.04 -0.08 0.01 0.15 0.12 21 1 -0.13 -0.02 0.03 -0.03 -0.01 -0.02 -0.08 0.04 -0.35 22 1 -0.29 0.56 -0.23 0.60 -0.20 0.14 0.01 -0.02 0.01 23 1 -0.29 -0.56 -0.23 -0.60 -0.20 -0.14 0.01 0.02 0.01 37 38 39 A A A Frequencies -- 1181.4758 1186.6439 1233.3476 Red. masses -- 1.1872 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6785 2.1337 7.9116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 -0.01 0.02 -0.01 0.00 0.02 -0.01 2 6 0.02 0.03 0.02 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 3 6 -0.05 -0.03 -0.05 0.02 0.00 0.01 -0.04 -0.01 0.02 4 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.04 0.01 0.00 5 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 6 6 0.05 -0.03 0.05 0.02 0.00 0.01 -0.04 0.01 0.02 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.17 0.35 -0.15 -0.18 0.40 -0.16 -0.08 0.19 -0.07 15 1 0.17 0.35 0.15 -0.18 -0.40 -0.16 -0.08 -0.19 -0.07 16 1 -0.28 -0.05 -0.47 0.16 0.02 0.36 0.12 -0.03 0.05 17 1 0.00 -0.11 0.04 0.02 0.00 0.04 -0.11 0.43 -0.36 18 1 0.01 -0.05 0.04 -0.05 0.27 -0.19 0.06 -0.22 0.21 19 1 0.00 -0.11 -0.04 0.02 0.00 0.04 -0.11 -0.43 -0.36 20 1 -0.01 -0.05 -0.04 -0.05 -0.27 -0.19 0.06 0.22 0.21 21 1 0.28 -0.05 0.47 0.16 -0.02 0.36 0.12 0.03 0.05 22 1 0.02 -0.02 0.01 -0.07 0.06 -0.02 0.07 -0.04 0.02 23 1 -0.02 -0.02 -0.01 -0.07 -0.06 -0.02 0.07 0.04 0.02 40 41 42 A A A Frequencies -- 1267.6260 1288.9932 1317.1744 Red. masses -- 7.3458 1.0896 2.0470 Frc consts -- 6.9546 1.0667 2.0925 IR Inten -- 296.2879 1.8953 7.0167 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 0.00 0.01 0.05 -0.06 0.05 2 6 0.03 0.02 0.01 0.00 0.00 -0.01 0.05 0.06 0.05 3 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 -0.05 0.02 -0.10 4 6 0.02 -0.03 0.02 -0.05 0.00 0.01 0.01 -0.12 0.08 5 6 0.02 0.03 0.02 0.05 0.00 -0.01 0.01 0.12 0.08 6 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 -0.05 -0.02 -0.10 7 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 -0.01 0.03 0.02 8 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 -0.01 -0.03 0.02 9 6 0.29 -0.17 0.28 0.00 0.00 0.00 -0.02 0.02 -0.04 10 8 -0.18 0.00 -0.18 0.00 0.00 0.00 0.01 0.00 0.02 11 6 0.29 0.17 0.28 0.00 0.00 0.00 -0.02 -0.02 -0.04 12 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 13 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 14 1 -0.03 0.03 0.02 -0.02 0.03 0.00 0.09 -0.14 0.09 15 1 -0.03 -0.03 0.02 0.02 0.03 0.00 0.09 0.14 0.09 16 1 0.10 -0.02 0.08 0.00 -0.01 -0.03 0.04 0.01 -0.01 17 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 -0.05 0.28 -0.19 18 1 -0.01 0.04 0.03 0.07 -0.43 0.15 -0.08 0.42 -0.30 19 1 -0.02 -0.27 -0.16 0.04 0.48 0.21 -0.05 -0.28 -0.19 20 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.15 -0.08 -0.42 -0.30 21 1 0.10 0.02 0.08 0.00 -0.01 0.03 0.04 -0.01 -0.01 22 1 -0.15 0.21 -0.21 0.01 -0.03 0.02 0.12 -0.08 0.06 23 1 -0.15 -0.21 -0.21 -0.01 -0.03 -0.02 0.12 0.08 0.06 43 44 45 A A A Frequencies -- 1342.3234 1369.9645 1405.9605 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8572 IR Inten -- 1.3377 1.0244 2.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.03 -0.02 -0.01 0.06 0.00 2 6 -0.01 0.00 0.00 0.02 0.03 0.02 0.01 0.06 0.00 3 6 -0.01 0.00 0.00 0.02 0.01 0.03 0.04 -0.04 0.09 4 6 0.00 0.00 0.00 0.01 -0.08 0.06 -0.03 0.05 -0.09 5 6 0.00 0.00 0.00 -0.01 -0.08 -0.06 0.03 0.05 0.09 6 6 0.01 0.00 0.00 -0.02 0.01 -0.03 -0.04 -0.04 -0.09 7 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.03 0.00 0.11 -0.24 0.09 0.20 -0.38 0.15 15 1 0.02 0.03 0.00 -0.11 -0.24 -0.09 -0.20 -0.38 -0.15 16 1 0.00 0.00 -0.02 -0.16 0.01 -0.29 -0.20 -0.05 -0.30 17 1 -0.01 0.03 -0.02 -0.04 0.30 -0.18 0.05 -0.19 0.11 18 1 0.01 -0.04 0.01 -0.06 0.34 -0.23 0.01 -0.24 0.14 19 1 0.01 0.03 0.02 0.04 0.30 0.18 -0.05 -0.19 -0.11 20 1 -0.01 -0.04 -0.01 0.06 0.34 0.23 -0.01 -0.24 -0.14 21 1 0.00 0.00 0.02 0.16 0.01 0.29 0.20 -0.05 0.30 22 1 -0.23 0.58 -0.26 0.00 0.01 0.00 -0.02 0.00 0.01 23 1 0.23 0.58 0.26 0.00 0.01 0.00 0.02 0.00 -0.01 46 47 48 A A A Frequencies -- 1430.3058 1479.2859 1523.9890 Red. masses -- 2.9884 1.9503 1.1302 Frc consts -- 3.6020 2.5145 1.5466 IR Inten -- 19.7266 3.0453 8.9315 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.02 -0.03 -0.08 -0.04 0.03 -0.02 0.02 2 6 0.03 0.07 0.02 -0.03 0.08 -0.04 -0.03 -0.02 -0.02 3 6 -0.01 -0.06 -0.07 0.09 0.01 0.13 0.02 0.01 0.01 4 6 -0.01 0.07 -0.01 -0.01 -0.04 -0.02 -0.01 -0.04 -0.04 5 6 -0.01 -0.07 -0.01 -0.01 0.04 -0.02 0.01 -0.04 0.04 6 6 -0.01 0.06 -0.07 0.09 -0.01 0.13 -0.02 0.01 -0.01 7 6 -0.05 0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 8 6 -0.05 -0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 9 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 13 8 0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.07 0.10 -0.02 -0.18 0.20 -0.16 -0.02 0.09 -0.02 15 1 -0.07 -0.10 -0.02 -0.18 -0.20 -0.16 0.02 0.09 0.02 16 1 0.03 -0.03 0.27 -0.30 0.01 -0.44 -0.02 0.01 -0.03 17 1 0.02 -0.23 0.16 0.00 0.12 -0.09 0.35 0.23 0.23 18 1 0.06 -0.20 0.13 -0.05 0.15 -0.14 -0.25 0.22 0.38 19 1 0.02 0.23 0.16 0.00 -0.12 -0.09 -0.35 0.23 -0.23 20 1 0.06 0.20 0.13 -0.05 -0.15 -0.14 0.25 0.22 -0.38 21 1 0.03 0.03 0.27 -0.30 -0.01 -0.44 0.02 0.01 0.03 22 1 0.32 -0.17 0.22 0.07 -0.03 0.06 0.00 0.00 0.00 23 1 0.32 0.17 0.22 0.07 0.03 0.06 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6971 1557.5855 1589.4203 Red. masses -- 1.8617 1.6771 3.1815 Frc consts -- 2.5869 2.3972 4.7354 IR Inten -- 8.6108 0.7796 10.5013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 -0.03 -0.04 0.13 -0.03 -0.14 0.11 -0.14 2 6 -0.04 -0.15 -0.03 -0.04 -0.13 -0.03 0.14 0.11 0.14 3 6 0.02 0.05 0.02 0.03 0.05 0.03 -0.13 -0.07 -0.15 4 6 -0.01 -0.05 -0.04 0.01 0.00 0.05 0.02 0.00 0.02 5 6 -0.01 0.05 -0.04 0.01 0.00 0.05 -0.02 0.00 -0.02 6 6 0.02 -0.05 0.02 0.03 -0.05 0.03 0.13 -0.07 0.15 7 6 0.00 0.08 -0.01 0.00 0.07 -0.01 0.01 0.00 0.00 8 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 -0.01 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.12 -0.15 0.08 0.10 -0.13 0.06 0.09 -0.42 0.04 15 1 0.12 0.15 0.08 0.10 0.13 0.06 -0.09 -0.42 -0.04 16 1 0.06 0.05 0.02 0.04 0.06 0.02 0.13 -0.09 0.23 17 1 0.31 0.26 0.18 -0.32 -0.15 -0.25 0.15 0.10 0.11 18 1 -0.23 0.24 0.31 0.21 -0.13 -0.42 -0.09 0.04 0.28 19 1 0.31 -0.26 0.18 -0.32 0.15 -0.25 -0.15 0.10 -0.11 20 1 -0.23 -0.24 0.31 0.21 0.13 -0.42 0.09 0.04 -0.28 21 1 0.06 -0.05 0.02 0.04 -0.06 0.02 -0.13 -0.09 -0.23 22 1 0.04 -0.03 0.08 0.02 -0.02 0.06 -0.02 0.01 0.00 23 1 0.04 0.03 0.08 0.02 0.02 0.06 0.02 0.01 0.00 52 53 54 A A A Frequencies -- 1846.8921 1905.2506 3035.2849 Red. masses -- 12.7125 12.5293 1.0748 Frc consts -- 25.5483 26.7967 5.8340 IR Inten -- 555.1517 253.7091 11.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 8 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 9 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 11 6 -0.23 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 12 8 -0.13 -0.34 -0.09 -0.12 -0.32 -0.08 0.00 0.00 0.00 13 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 17 1 -0.02 0.00 -0.02 -0.01 0.02 -0.01 0.48 -0.22 -0.45 18 1 0.01 0.02 -0.03 -0.01 0.03 -0.02 -0.11 -0.04 -0.02 19 1 0.02 0.00 0.02 -0.01 -0.02 -0.01 -0.48 -0.22 0.45 20 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 0.11 -0.04 0.02 21 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 22 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 23 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4433 3102.1827 3115.4595 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1821 6.2503 IR Inten -- 28.7440 3.3899 9.6827 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 -0.03 0.02 0.04 -0.06 -0.02 -0.01 0.06 0.02 0.01 5 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 0.06 -0.02 0.01 6 6 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 17 1 0.47 -0.21 -0.44 0.06 -0.04 -0.07 -0.11 0.06 0.12 18 1 -0.17 -0.06 -0.04 0.62 0.25 0.21 -0.60 -0.25 -0.21 19 1 0.47 0.21 -0.44 -0.06 -0.04 0.07 -0.11 -0.06 0.12 20 1 -0.17 0.06 -0.04 -0.61 0.25 -0.21 -0.60 0.25 -0.21 21 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 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 58 59 60 A A A Frequencies -- 3173.7271 3184.8070 3195.2707 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5730 IR Inten -- 1.0198 7.2292 15.7559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 2 6 0.03 -0.03 0.04 -0.02 0.02 -0.03 0.01 -0.01 0.02 3 6 0.00 0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.32 0.32 0.46 0.24 0.24 0.35 0.15 0.14 0.21 15 1 -0.32 0.32 -0.46 0.24 -0.24 0.35 -0.15 0.14 -0.21 16 1 -0.03 -0.29 0.03 0.06 0.50 -0.05 0.08 0.63 -0.06 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 -0.01 0.00 0.00 0.02 0.01 0.01 0.02 0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 21 1 0.03 -0.29 -0.03 0.06 -0.50 -0.05 -0.08 0.63 0.06 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 61 62 63 A A A Frequencies -- 3201.7850 3266.1812 3279.3065 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8491 6.9619 IR Inten -- 13.3745 1.4660 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.04 0.00 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 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 17 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 -0.20 -0.42 -0.53 0.20 0.42 0.53 23 1 0.00 0.00 0.00 0.20 -0.42 0.53 0.20 -0.42 0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.146442104.294642731.86004 X 1.00000 0.00000 -0.00015 Y 0.00000 1.00000 0.00000 Z 0.00015 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19587 0.85765 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.5 (Joules/Mol) 113.76661 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.20 232.50 261.33 (Kelvin) 321.47 342.32 524.02 585.42 596.06 759.61 804.53 852.28 865.24 902.95 1019.67 1054.09 1070.84 1100.62 1190.14 1205.95 1206.58 1257.15 1285.04 1291.68 1310.02 1377.00 1411.63 1418.16 1472.68 1477.11 1516.70 1537.84 1546.60 1603.30 1699.88 1707.31 1774.51 1823.83 1854.57 1895.12 1931.30 1971.07 2022.86 2057.89 2128.36 2192.68 2209.52 2241.02 2286.82 2657.26 2741.23 4367.09 4391.78 4463.34 4482.45 4566.28 4582.22 4597.28 4606.65 4699.30 4718.18 Zero-point correction= 0.181299 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.844 28.095 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192115D-66 -66.716439 -153.620279 Total V=0 0.473117D+17 16.674969 38.395534 Vib (Bot) 0.195097D-80 -80.709750 -185.841067 Vib (Bot) 1 0.388515D+01 0.589408 1.357162 Vib (Bot) 2 0.187789D+01 0.273670 0.630148 Vib (Bot) 3 0.150044D+01 0.176220 0.405761 Vib (Bot) 4 0.125046D+01 0.097070 0.223512 Vib (Bot) 5 0.110516D+01 0.043424 0.099987 Vib (Bot) 6 0.884016D+00 -0.053540 -0.123280 Vib (Bot) 7 0.824902D+00 -0.083598 -0.192491 Vib (Bot) 8 0.501837D+00 -0.299437 -0.689479 Vib (Bot) 9 0.435824D+00 -0.360689 -0.830516 Vib (Bot) 10 0.425681D+00 -0.370915 -0.854064 Vib (Bot) 11 0.303496D+00 -0.517847 -1.192387 Vib (Bot) 12 0.278173D+00 -0.555686 -1.279514 Vib (Bot) 13 0.254051D+00 -0.595078 -1.370219 Vib (Bot) 14 0.247945D+00 -0.605644 -1.394547 Vib (V=0) 0.480461D+03 2.681658 6.174746 Vib (V=0) 1 0.441719D+01 0.645146 1.485504 Vib (V=0) 2 0.244331D+01 0.387979 0.893355 Vib (V=0) 3 0.208156D+01 0.318389 0.733117 Vib (V=0) 4 0.184672D+01 0.266401 0.613410 Vib (V=0) 5 0.171300D+01 0.233758 0.538247 Vib (V=0) 6 0.151562D+01 0.180590 0.415825 Vib (V=0) 7 0.146461D+01 0.165721 0.381586 Vib (V=0) 8 0.120841D+01 0.082213 0.189303 Vib (V=0) 9 0.116328D+01 0.065685 0.151245 Vib (V=0) 10 0.115666D+01 0.063206 0.145538 Vib (V=0) 11 0.108490D+01 0.035390 0.081489 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025650 0.059062 Vib (V=0) 14 0.105810D+01 0.024527 0.056476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105437D+07 6.022995 13.868458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003083 -0.000007518 -0.000005904 2 6 0.000003498 0.000007545 -0.000006177 3 6 0.000005849 0.000000830 0.000003628 4 6 0.000000422 -0.000000212 0.000000281 5 6 0.000000114 0.000000151 0.000000018 6 6 0.000006459 -0.000000795 0.000003707 7 6 -0.000008669 0.000008222 -0.000000814 8 6 -0.000007582 -0.000008239 -0.000000718 9 6 0.000007168 -0.000012122 0.000004832 10 8 -0.000014895 -0.000000257 -0.000008653 11 6 0.000007995 0.000012127 0.000004344 12 8 0.000001532 0.000006039 0.000009225 13 8 0.000001425 -0.000005879 0.000009363 14 1 0.000001999 0.000001587 -0.000000786 15 1 0.000001998 -0.000001557 -0.000000751 16 1 -0.000005060 -0.000001263 -0.000001100 17 1 0.000002019 -0.000000935 0.000000818 18 1 0.000003844 0.000003461 -0.000002906 19 1 0.000002267 0.000000953 0.000000686 20 1 0.000003825 -0.000003320 -0.000002758 21 1 -0.000005310 0.000001218 -0.000001152 22 1 -0.000005822 -0.000004767 -0.000002368 23 1 -0.000006161 0.000004731 -0.000002815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014895 RMS 0.000005196 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008057 RMS 0.000002904 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 --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02284 0.02597 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05816 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09445 0.10768 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23429 Eigenvalues --- 0.24004 0.25083 0.25556 0.26361 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33404 0.34284 Eigenvalues --- 0.34288 0.34508 0.35676 0.35822 0.35945 Eigenvalues --- 0.35995 0.37651 0.37710 0.40605 0.41701 Eigenvalues --- 0.44486 0.90754 0.91720 Eigenvectors required to have negative eigenvalues: R15 R7 D67 D69 D5 1 -0.56493 -0.56492 -0.14568 0.14568 0.13616 D11 D44 D17 D8 D14 1 -0.13616 -0.12923 0.12923 0.12453 -0.12453 Angle between quadratic step and forces= 55.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011571 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R2 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R6 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R7 4.32858 0.00001 0.00000 -0.00002 -0.00002 4.32855 R8 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R9 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R10 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R11 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R12 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R13 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R15 4.32854 0.00001 0.00000 0.00001 0.00001 4.32855 R16 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R17 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R18 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R19 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R20 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R21 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R22 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R23 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R24 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R25 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A2 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A3 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A4 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A5 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A6 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A7 2.08271 0.00000 0.00000 -0.00002 -0.00002 2.08270 A8 1.65426 0.00001 0.00000 0.00011 0.00011 1.65437 A9 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A10 1.73076 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A11 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A12 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A13 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A14 1.85771 0.00000 0.00000 0.00003 0.00003 1.85773 A15 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A16 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A17 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A18 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A19 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A20 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A21 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A22 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A23 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A24 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A25 2.08271 0.00000 0.00000 -0.00002 -0.00002 2.08270 A26 1.65427 0.00001 0.00000 0.00011 0.00011 1.65437 A27 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A28 1.73076 -0.00001 0.00000 -0.00005 -0.00005 1.73072 A29 2.02654 0.00000 0.00000 -0.00001 -0.00001 2.02652 A30 1.71676 0.00000 0.00000 -0.00007 -0.00007 1.71670 A31 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A32 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A33 1.58848 0.00000 0.00000 0.00008 0.00008 1.58856 A34 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A35 2.20589 0.00000 0.00000 -0.00006 -0.00006 2.20583 A36 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A37 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A38 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A39 1.58846 0.00000 0.00000 0.00010 0.00010 1.58856 A40 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A41 2.20590 0.00000 0.00000 -0.00007 -0.00007 2.20583 A42 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A43 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A44 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A45 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A46 1.89914 0.00000 0.00000 0.00005 0.00005 1.89919 A47 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A48 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A49 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.89043 0.00000 0.00000 0.00010 0.00010 2.89053 D3 -2.89044 0.00000 0.00000 -0.00009 -0.00009 -2.89053 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.62114 0.00000 0.00000 0.00006 0.00006 0.62120 D6 -1.18210 0.00000 0.00000 0.00005 0.00005 -1.18205 D7 -2.97014 0.00000 0.00000 0.00006 0.00006 -2.97008 D8 -2.77298 0.00000 0.00000 0.00016 0.00016 -2.77282 D9 1.70696 0.00000 0.00000 0.00015 0.00015 1.70712 D10 -0.08108 0.00000 0.00000 0.00016 0.00016 -0.08092 D11 -0.62113 0.00000 0.00000 -0.00007 -0.00007 -0.62120 D12 1.18210 0.00000 0.00000 -0.00005 -0.00005 1.18205 D13 2.97014 0.00000 0.00000 -0.00005 -0.00005 2.97008 D14 2.77298 0.00000 0.00000 -0.00016 -0.00016 2.77282 D15 -1.70697 0.00000 0.00000 -0.00015 -0.00015 -1.70712 D16 0.08107 0.00000 0.00000 -0.00015 -0.00015 0.08092 D17 0.58786 0.00000 0.00000 0.00006 0.00006 0.58792 D18 -1.50270 0.00000 0.00000 0.00002 0.00002 -1.50268 D19 2.78867 0.00000 0.00000 0.00001 0.00001 2.78867 D20 -1.17157 0.00000 0.00000 -0.00005 -0.00005 -1.17162 D21 3.02105 0.00000 0.00000 -0.00008 -0.00008 3.02097 D22 1.02923 -0.00001 0.00000 -0.00009 -0.00009 1.02914 D23 -2.98798 0.00000 0.00000 0.00005 0.00005 -2.98793 D24 1.20464 0.00000 0.00000 0.00002 0.00002 1.20466 D25 -0.78718 0.00000 0.00000 0.00001 0.00001 -0.78717 D26 -1.01529 0.00000 0.00000 0.00002 0.00002 -1.01528 D27 -2.95945 0.00000 0.00000 0.00002 0.00002 -2.95943 D28 1.23157 0.00000 0.00000 -0.00002 -0.00002 1.23156 D29 1.09233 0.00000 0.00000 0.00002 0.00002 1.09235 D30 -0.85182 0.00000 0.00000 0.00002 0.00002 -0.85180 D31 -2.94398 0.00000 0.00000 -0.00002 -0.00002 -2.94400 D32 -3.12585 0.00000 0.00000 -0.00002 -0.00002 -3.12588 D33 1.21318 0.00000 0.00000 -0.00002 -0.00002 1.21315 D34 -0.87899 0.00000 0.00000 -0.00006 -0.00006 -0.87904 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 -2.06243 0.00000 0.00000 -0.00003 -0.00003 -2.06246 D37 2.19263 0.00000 0.00000 -0.00003 -0.00003 2.19260 D38 2.06241 0.00000 0.00000 0.00005 0.00005 2.06246 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 -2.02813 0.00000 0.00000 0.00001 0.00001 -2.02813 D41 -2.19265 0.00000 0.00000 0.00006 0.00006 -2.19260 D42 2.02811 0.00000 0.00000 0.00002 0.00002 2.02813 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 -0.58785 0.00000 0.00000 -0.00007 -0.00007 -0.58792 D45 1.17159 0.00000 0.00000 0.00002 0.00002 1.17162 D46 2.98801 0.00000 0.00000 -0.00008 -0.00008 2.98793 D47 1.50271 0.00000 0.00000 -0.00003 -0.00003 1.50268 D48 -3.02103 0.00000 0.00000 0.00006 0.00006 -3.02097 D49 -1.20461 0.00000 0.00000 -0.00004 -0.00004 -1.20466 D50 -2.78865 0.00000 0.00000 -0.00002 -0.00002 -2.78868 D51 -1.02921 0.00001 0.00000 0.00007 0.00007 -1.02914 D52 0.78720 0.00000 0.00000 -0.00003 -0.00003 0.78717 D53 1.01532 0.00000 0.00000 -0.00004 -0.00004 1.01528 D54 2.95947 0.00000 0.00000 -0.00004 -0.00004 2.95943 D55 -1.23156 0.00000 0.00000 0.00000 0.00000 -1.23156 D56 -1.09231 0.00000 0.00000 -0.00004 -0.00004 -1.09235 D57 0.85184 0.00000 0.00000 -0.00004 -0.00004 0.85180 D58 2.94400 0.00000 0.00000 0.00000 0.00000 2.94400 D59 3.12587 0.00000 0.00000 0.00000 0.00000 3.12588 D60 -1.21316 0.00000 0.00000 0.00001 0.00001 -1.21315 D61 0.87900 0.00000 0.00000 0.00004 0.00004 0.87905 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 1.84606 0.00000 0.00000 -0.00001 -0.00001 1.84605 D64 -1.82116 0.00000 0.00000 -0.00008 -0.00008 -1.82124 D65 -1.84608 0.00000 0.00000 0.00003 0.00003 -1.84605 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 2.61596 0.00000 0.00000 -0.00006 -0.00006 2.61590 D68 1.82117 0.00000 0.00000 0.00007 0.00007 1.82124 D69 -2.61595 0.00000 0.00000 0.00005 0.00005 -2.61590 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 -1.86498 0.00000 0.00000 -0.00025 -0.00025 -1.86523 D72 1.25508 0.00000 0.00000 -0.00029 -0.00029 1.25479 D73 0.07471 0.00000 0.00000 -0.00026 -0.00026 0.07445 D74 -3.08842 0.00000 0.00000 -0.00030 -0.00030 -3.08872 D75 2.73498 0.00000 0.00000 -0.00033 -0.00033 2.73464 D76 -0.42815 0.00000 0.00000 -0.00037 -0.00037 -0.42852 D77 1.86500 0.00000 0.00000 0.00023 0.00023 1.86523 D78 -1.25506 0.00000 0.00000 0.00027 0.00027 -1.25479 D79 -0.07469 0.00000 0.00000 0.00025 0.00025 -0.07445 D80 3.08843 0.00000 0.00000 0.00029 0.00029 3.08872 D81 -2.73498 0.00000 0.00000 0.00034 0.00034 -2.73464 D82 0.42814 0.00000 0.00000 0.00038 0.00038 0.42852 D83 0.12274 -0.00001 0.00000 -0.00041 -0.00041 0.12233 D84 -3.03807 0.00000 0.00000 -0.00045 -0.00045 -3.03852 D85 -0.12275 0.00001 0.00000 0.00042 0.00042 -0.12233 D86 3.03807 0.00000 0.00000 0.00045 0.00045 3.03852 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.533762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3914 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,8) 2.2906 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5584 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0979 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0935 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R13 R(5,19) 1.0979 -DE/DX = 0.0 ! ! R14 R(5,20) 1.0935 -DE/DX = 0.0 ! ! R15 R(6,7) 2.2906 -DE/DX = 0.0 ! ! R16 R(6,21) 1.0875 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3979 -DE/DX = 0.0 ! ! R18 R(7,11) 1.4794 -DE/DX = 0.0 ! ! R19 R(7,22) 1.0801 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4794 -DE/DX = 0.0 ! ! R21 R(8,23) 1.0801 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4002 -DE/DX = 0.0 ! ! R23 R(9,12) 1.2021 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4002 -DE/DX = 0.0 ! ! R25 R(11,13) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5765 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6465 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.1768 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5765 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.6464 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.1768 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3307 -DE/DX = 0.0 ! ! A8 A(2,3,8) 94.7823 -DE/DX = 0.0 ! ! A9 A(2,3,16) 119.6415 -DE/DX = 0.0 ! ! A10 A(4,3,8) 99.1651 -DE/DX = 0.0 ! ! A11 A(4,3,16) 116.112 -DE/DX = 0.0 ! ! A12 A(8,3,16) 98.3631 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8483 -DE/DX = 0.0 ! ! A14 A(3,4,17) 106.4387 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.8157 -DE/DX = 0.0 ! ! A16 A(5,4,17) 109.2149 -DE/DX = 0.0 ! ! A17 A(5,4,18) 111.685 -DE/DX = 0.0 ! ! A18 A(17,4,18) 105.4167 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8483 -DE/DX = 0.0 ! ! A20 A(4,5,19) 109.2149 -DE/DX = 0.0 ! ! A21 A(4,5,20) 111.6849 -DE/DX = 0.0 ! ! A22 A(6,5,19) 106.4389 -DE/DX = 0.0 ! ! A23 A(6,5,20) 110.8157 -DE/DX = 0.0 ! ! A24 A(19,5,20) 105.4166 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.3307 -DE/DX = 0.0 ! ! A26 A(1,6,7) 94.7825 -DE/DX = 0.0 ! ! A27 A(1,6,21) 119.6414 -DE/DX = 0.0 ! ! A28 A(5,6,7) 99.1655 -DE/DX = 0.0 ! ! A29 A(5,6,21) 116.1119 -DE/DX = 0.0 ! ! A30 A(7,6,21) 98.3632 -DE/DX = 0.0 ! ! A31 A(6,7,8) 106.9643 -DE/DX = 0.0 ! ! A32 A(6,7,11) 99.2957 -DE/DX = 0.0 ! ! A33 A(6,7,22) 91.0133 -DE/DX = 0.0 ! ! A34 A(8,7,11) 107.2871 -DE/DX = 0.0 ! ! A35 A(8,7,22) 126.3884 -DE/DX = 0.0 ! ! A36 A(11,7,22) 119.2479 -DE/DX = 0.0 ! ! A37 A(3,8,7) 106.9642 -DE/DX = 0.0 ! ! A38 A(3,8,9) 99.2959 -DE/DX = 0.0 ! ! A39 A(3,8,23) 91.0121 -DE/DX = 0.0 ! ! A40 A(7,8,9) 107.2873 -DE/DX = 0.0 ! ! A41 A(7,8,23) 126.3886 -DE/DX = 0.0 ! ! A42 A(9,8,23) 119.2481 -DE/DX = 0.0 ! ! A43 A(8,9,10) 108.0565 -DE/DX = 0.0 ! ! A44 A(8,9,12) 130.4401 -DE/DX = 0.0 ! ! A45 A(10,9,12) 121.4921 -DE/DX = 0.0 ! ! A46 A(9,10,11) 108.8127 -DE/DX = 0.0 ! ! A47 A(7,11,10) 108.0565 -DE/DX = 0.0 ! ! A48 A(7,11,13) 130.44 -DE/DX = 0.0 ! ! A49 A(10,11,13) 121.4923 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 165.6096 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -165.6102 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 35.5885 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -67.7296 -DE/DX = 0.0 ! ! D7 D(2,1,6,21) -170.1767 -DE/DX = 0.0 ! ! D8 D(14,1,6,5) -158.8802 -DE/DX = 0.0 ! ! D9 D(14,1,6,7) 97.8017 -DE/DX = 0.0 ! ! D10 D(14,1,6,21) -4.6454 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -35.5882 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 67.7293 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 170.1763 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) 158.8803 -DE/DX = 0.0 ! ! D15 D(15,2,3,8) -97.8022 -DE/DX = 0.0 ! ! D16 D(15,2,3,16) 4.6447 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 33.6819 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) -86.0984 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 159.7788 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -67.1261 -DE/DX = 0.0 ! ! D21 D(8,3,4,17) 173.0936 -DE/DX = 0.0 ! ! D22 D(8,3,4,18) 58.9708 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -171.1989 -DE/DX = 0.0 ! ! D24 D(16,3,4,17) 69.0208 -DE/DX = 0.0 ! ! D25 D(16,3,4,18) -45.102 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) -58.172 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) -169.564 -DE/DX = 0.0 ! ! D28 D(2,3,8,23) 70.564 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) 62.5861 -DE/DX = 0.0 ! ! D30 D(4,3,8,9) -48.8059 -DE/DX = 0.0 ! ! D31 D(4,3,8,23) -168.6778 -DE/DX = 0.0 ! ! D32 D(16,3,8,7) -179.0982 -DE/DX = 0.0 ! ! D33 D(16,3,8,9) 69.5098 -DE/DX = 0.0 ! ! D34 D(16,3,8,23) -50.3621 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0005 -DE/DX = 0.0 ! ! D36 D(3,4,5,19) -118.1685 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 125.6287 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) 118.1673 -DE/DX = 0.0 ! ! D39 D(17,4,5,19) -0.0007 -DE/DX = 0.0 ! ! D40 D(17,4,5,20) -116.2035 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) -125.6298 -DE/DX = 0.0 ! ! D42 D(18,4,5,19) 116.2022 -DE/DX = 0.0 ! ! D43 D(18,4,5,20) -0.0006 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -33.6812 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) 67.1272 -DE/DX = 0.0 ! ! D46 D(4,5,6,21) 171.2003 -DE/DX = 0.0 ! ! D47 D(19,5,6,1) 86.0992 -DE/DX = 0.0 ! ! D48 D(19,5,6,7) -173.0923 -DE/DX = 0.0 ! ! D49 D(19,5,6,21) -69.0193 -DE/DX = 0.0 ! ! D50 D(20,5,6,1) -159.778 -DE/DX = 0.0 ! ! D51 D(20,5,6,7) -58.9695 -DE/DX = 0.0 ! ! D52 D(20,5,6,21) 45.1035 -DE/DX = 0.0 ! ! D53 D(1,6,7,8) 58.1733 -DE/DX = 0.0 ! ! D54 D(1,6,7,11) 169.5651 -DE/DX = 0.0 ! ! D55 D(1,6,7,22) -70.563 -DE/DX = 0.0 ! ! D56 D(5,6,7,8) -62.5849 -DE/DX = 0.0 ! ! D57 D(5,6,7,11) 48.8069 -DE/DX = 0.0 ! ! D58 D(5,6,7,22) 168.6788 -DE/DX = 0.0 ! ! D59 D(21,6,7,8) 179.0994 -DE/DX = 0.0 ! ! D60 D(21,6,7,11) -69.5088 -DE/DX = 0.0 ! ! D61 D(21,6,7,22) 50.3631 -DE/DX = 0.0 ! ! D62 D(6,7,8,3) -0.0007 -DE/DX = 0.0 ! ! D63 D(6,7,8,9) 105.7712 -DE/DX = 0.0 ! ! D64 D(6,7,8,23) -104.3449 -DE/DX = 0.0 ! ! D65 D(11,7,8,3) -105.7725 -DE/DX = 0.0 ! ! D66 D(11,7,8,9) -0.0006 -DE/DX = 0.0 ! ! D67 D(11,7,8,23) 149.8833 -DE/DX = 0.0 ! ! D68 D(22,7,8,3) 104.3451 -DE/DX = 0.0 ! ! D69 D(22,7,8,9) -149.883 -DE/DX = 0.0 ! ! D70 D(22,7,8,23) 0.0009 -DE/DX = 0.0 ! ! D71 D(6,7,11,10) -106.8556 -DE/DX = 0.0 ! ! D72 D(6,7,11,13) 71.9106 -DE/DX = 0.0 ! ! D73 D(8,7,11,10) 4.2806 -DE/DX = 0.0 ! ! D74 D(8,7,11,13) -176.9532 -DE/DX = 0.0 ! ! D75 D(22,7,11,10) 156.7026 -DE/DX = 0.0 ! ! D76 D(22,7,11,13) -24.5312 -DE/DX = 0.0 ! ! D77 D(3,8,9,10) 106.8565 -DE/DX = 0.0 ! ! D78 D(3,8,9,12) -71.9098 -DE/DX = 0.0 ! ! D79 D(7,8,9,10) -4.2797 -DE/DX = 0.0 ! ! D80 D(7,8,9,12) 176.954 -DE/DX = 0.0 ! ! D81 D(23,8,9,10) -156.7029 -DE/DX = 0.0 ! ! D82 D(23,8,9,12) 24.5308 -DE/DX = 0.0 ! ! D83 D(8,9,10,11) 7.0325 -DE/DX = 0.0 ! ! D84 D(12,9,10,11) -174.0686 -DE/DX = 0.0 ! ! D85 D(9,10,11,7) -7.0329 -DE/DX = 0.0 ! ! D86 D(9,10,11,13) 174.0683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RB3LYP|6-31G(d)|C10H10O3|SB4510| 05-Dec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d) Freq||Exo TS optimization and freq. calculation (B3LYP, 6-31G (d))||0,1|C,2.3571790421,0.7020099487,-0.6170343328|C,2.3573273123,-0. 7014467209,-0.6171904751|C,1.4044467688,-1.3671799622,0.1475237|C,0.97 66503237,-0.7792923709,1.4761212129|C,0.9764747556,0.7790990955,1.4762 89592|C,1.4041508755,1.3673711911,0.1478222209|C,-0.3713867042,0.69900 26752,-1.1357030053|C,-0.3712519843,-0.6988847291,-1.1358501455|C,-1.4 787312659,-1.138712175,-0.2590806275|O,-2.0513606529,-0.0002573885,0.3 210038551|C,-1.4789625405,1.1384283572,-0.2588491226|O,-1.8796905095,- 2.2428658578,-0.0036850587|O,-1.8801459741,2.2424500161,-0.0032357428| 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00582,0.00000477,0.00000237,0.00000616,-0.00000473,0.00000282|||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 21 minutes 22.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 14:39:19 2013.